Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496719/Gau-99637.inp" -scrdir="/scratch/9496719/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 99649. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r005-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; ---- M005 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.83989 1.94181 0.34297 6 2.99696 1.04587 -0.26539 1 3.01173 1.33806 -1.32121 1 3.984 0.63514 -0.0208 6 1.89579 0.01085 0.01229 6 0.51548 0.63494 -0.27508 1 0.4952 0.95682 -1.32435 1 0.43891 1.54251 0.33741 6 -0.68665 -0.27562 0.01747 1 -0.60605 -0.6707 1.03472 1 -0.70122 -1.13059 -0.66786 6 -1.99322 0.48635 -0.13151 1 -2.09516 1.29612 0.59755 1 -2.14042 0.88662 -1.13975 6 2.14324 -1.2683 -0.80246 1 2.0831 -1.07083 -1.87855 1 1.41645 -2.04404 -0.5485 1 3.14481 -1.66421 -0.59525 8 1.87753 -0.30439 1.42012 1 2.72379 -0.7037 1.66271 8 -3.08622 -0.45625 0.11694 8 -4.2694 0.12096 -0.01342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5365 estimate D2E/DX2 ! ! R5 R(5,6) 1.5419 estimate D2E/DX2 ! ! R6 R(5,15) 1.5366 estimate D2E/DX2 ! ! R7 R(5,19) 1.4428 estimate D2E/DX2 ! ! R8 R(6,7) 1.0977 estimate D2E/DX2 ! ! R9 R(6,8) 1.0976 estimate D2E/DX2 ! ! R10 R(6,9) 1.5362 estimate D2E/DX2 ! ! R11 R(9,10) 1.0942 estimate D2E/DX2 ! ! R12 R(9,11) 1.0958 estimate D2E/DX2 ! ! R13 R(9,12) 1.5198 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.0947 estimate D2E/DX2 ! ! R16 R(12,21) 1.4645 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0967 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6231 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1686 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3758 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.6183 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3132 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6344 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5863 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4572 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4259 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.475 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.0088 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7259 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.263 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.0458 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.1593 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8376 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9615 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2243 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.4758 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.7178 estimate D2E/DX2 ! ! A21 A(6,9,12) 110.9097 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.4983 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.6 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5676 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.6905 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.9039 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.5947 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.2977 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0799 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9303 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.2144 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1339 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3273 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6401 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5019 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8888 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9076 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7125 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.619 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.923 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.023 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.083 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.3749 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.725 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.3078 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.2343 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.6658 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.9041 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -55.9444 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -177.5794 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -64.3715 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.22 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 59.1451 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 176.348 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 61.4996 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -60.1354 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.7714 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.0556 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.426 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.0161 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.157 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.2135 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.5074 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.3344 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.2951 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.5298 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 179.9171 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.8132 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 51.8533 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -66.4886 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 172.9181 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 174.4658 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 56.1239 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -64.4694 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -68.596 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 173.0621 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 52.4688 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -64.096 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 60.3418 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 178.0928 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 56.8956 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -178.6667 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -60.9157 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 174.0447 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -61.5176 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 56.2334 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -178.998 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 59.6164 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -57.4431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.839893 1.941806 0.342973 2 6 0 2.996956 1.045873 -0.265394 3 1 0 3.011726 1.338061 -1.321205 4 1 0 3.984003 0.635135 -0.020797 5 6 0 1.895793 0.010846 0.012289 6 6 0 0.515480 0.634943 -0.275084 7 1 0 0.495203 0.956819 -1.324345 8 1 0 0.438913 1.542514 0.337413 9 6 0 -0.686652 -0.275622 0.017465 10 1 0 -0.606054 -0.670696 1.034717 11 1 0 -0.701221 -1.130589 -0.667859 12 6 0 -1.993215 0.486346 -0.131507 13 1 0 -2.095159 1.296116 0.597546 14 1 0 -2.140424 0.886620 -1.139746 15 6 0 2.143244 -1.268302 -0.802463 16 1 0 2.083102 -1.070830 -1.878546 17 1 0 1.416448 -2.044039 -0.548503 18 1 0 3.144807 -1.664209 -0.595252 19 8 0 1.877529 -0.304394 1.420118 20 1 0 2.723794 -0.703703 1.662711 21 8 0 -3.086218 -0.456252 0.116936 22 8 0 -4.269395 0.120956 -0.013422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094292 0.000000 3 H 1.778630 1.095595 0.000000 4 H 1.774459 1.096720 1.769319 0.000000 5 C 2.174692 1.536538 2.187467 2.179783 0.000000 6 C 2.737294 2.515289 2.796424 3.477832 1.541864 7 H 3.041006 2.718102 2.545239 3.738241 2.154787 8 H 2.433962 2.674624 3.067928 3.676862 2.138741 9 C 4.178452 3.923688 4.251354 4.758777 2.598290 10 H 4.379295 4.197449 4.761702 4.887528 2.787310 11 H 4.795923 4.309928 4.506337 5.048544 2.917183 12 C 5.069756 5.023226 5.214426 5.980094 3.920607 13 H 4.983619 5.170776 5.455606 6.146174 4.233455 14 H 5.302399 5.213686 5.175073 6.230883 4.287798 15 C 3.478813 2.524415 2.795797 2.760882 1.536643 16 H 3.818881 2.813862 2.641160 3.158318 2.186404 17 H 4.325261 3.482199 3.818453 3.748171 2.183303 18 H 3.738527 2.734083 3.091657 2.514206 2.175994 19 O 2.670543 2.432548 3.391005 2.719593 1.442807 20 H 2.958700 2.617866 3.627046 2.492953 1.979914 21 O 6.396919 6.277544 6.517111 7.155286 5.004954 22 O 7.347414 7.329312 7.497090 8.269402 6.166225 6 7 8 9 10 6 C 0.000000 7 H 1.097709 0.000000 8 H 1.097588 1.762852 0.000000 9 C 1.536175 2.171669 2.162147 0.000000 10 H 2.162894 3.070301 2.544894 1.094249 0.000000 11 H 2.179848 2.493928 3.075054 1.095833 1.766161 12 C 2.517190 2.799363 2.692698 1.519834 2.150126 13 H 2.830913 3.243264 2.559278 2.188777 2.505375 14 H 2.804426 2.643016 3.043875 2.191665 3.083474 15 C 2.559314 2.817723 3.479188 3.109020 3.360209 16 H 2.817479 2.634373 3.800447 3.449457 3.984817 17 H 2.839621 3.233539 3.821490 2.805468 2.912588 18 H 3.507416 3.797600 4.298232 4.121125 4.208661 19 O 2.368806 3.321680 2.579328 2.922890 2.539861 20 H 3.228571 4.080007 3.467360 3.810673 3.388710 21 O 3.783730 4.111038 4.058352 2.408410 2.653210 22 O 4.819510 5.011844 4.930728 3.604757 3.891706 11 12 13 14 15 11 H 0.000000 12 C 2.138083 0.000000 13 H 3.071353 1.094367 0.000000 14 H 2.522522 1.094731 1.785475 0.000000 15 C 2.850976 4.543046 5.147847 4.807001 0.000000 16 H 3.036740 4.700351 5.402900 4.713344 1.095704 17 H 2.309363 4.266443 4.980105 4.646468 1.092930 18 H 3.883549 5.589205 6.135433 5.893799 1.096726 19 O 3.419386 4.244463 4.361251 4.910740 2.437127 20 H 4.164675 5.185133 5.325050 5.834682 2.594782 21 O 2.599778 1.464538 2.069777 2.068111 5.371405 22 O 3.837515 2.308343 2.545896 2.527324 6.608673 16 17 18 19 20 16 H 0.000000 17 H 1.777801 0.000000 18 H 1.768095 1.770221 0.000000 19 O 3.392767 2.667289 2.741680 0.000000 20 H 3.617426 2.897434 2.489623 0.966677 0.000000 21 O 5.575081 4.820568 6.386865 5.134212 6.017216 22 O 6.727054 6.107563 7.648250 6.326186 7.238382 21 22 21 O 0.000000 22 O 1.322902 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.839893 -1.941806 0.342973 2 6 0 -2.996956 -1.045873 -0.265394 3 1 0 -3.011726 -1.338061 -1.321205 4 1 0 -3.984003 -0.635135 -0.020797 5 6 0 -1.895793 -0.010846 0.012289 6 6 0 -0.515480 -0.634943 -0.275084 7 1 0 -0.495203 -0.956819 -1.324345 8 1 0 -0.438913 -1.542514 0.337413 9 6 0 0.686652 0.275622 0.017465 10 1 0 0.606054 0.670696 1.034717 11 1 0 0.701221 1.130589 -0.667859 12 6 0 1.993215 -0.486346 -0.131507 13 1 0 2.095159 -1.296116 0.597546 14 1 0 2.140424 -0.886620 -1.139746 15 6 0 -2.143244 1.268302 -0.802463 16 1 0 -2.083102 1.070830 -1.878546 17 1 0 -1.416448 2.044039 -0.548503 18 1 0 -3.144807 1.664209 -0.595252 19 8 0 -1.877529 0.304394 1.420118 20 1 0 -2.723794 0.703703 1.662711 21 8 0 3.086218 0.456252 0.116936 22 8 0 4.269395 -0.120956 -0.013422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0667442 0.5712401 0.5633589 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 472.3610279540 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 = 472.3470176617 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-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) = -462.044266806 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.36844 -19.31975 -19.25852 -10.36015 -10.35079 Alpha occ. eigenvalues -- -10.29851 -10.29754 -10.28681 -10.28612 -1.28777 Alpha occ. eigenvalues -- -1.12996 -0.98428 -0.91306 -0.86216 -0.80069 Alpha occ. eigenvalues -- -0.78022 -0.71442 -0.67196 -0.61511 -0.60513 Alpha occ. eigenvalues -- -0.58982 -0.57307 -0.54781 -0.54268 -0.53151 Alpha occ. eigenvalues -- -0.51064 -0.49144 -0.48004 -0.46847 -0.45888 Alpha occ. eigenvalues -- -0.44633 -0.43798 -0.42637 -0.41085 -0.36878 Alpha occ. eigenvalues -- -0.36599 -0.36494 Alpha virt. eigenvalues -- 0.02368 0.03340 0.03592 0.04068 0.05188 Alpha virt. eigenvalues -- 0.05238 0.05608 0.05812 0.06131 0.07607 Alpha virt. eigenvalues -- 0.07953 0.08147 0.08604 0.09820 0.10621 Alpha virt. eigenvalues -- 0.11042 0.11425 0.11916 0.12142 0.12268 Alpha virt. eigenvalues -- 0.12745 0.13368 0.13474 0.13857 0.14092 Alpha virt. eigenvalues -- 0.14298 0.14839 0.15513 0.15754 0.15950 Alpha virt. eigenvalues -- 0.17258 0.17695 0.18287 0.18701 0.19297 Alpha virt. eigenvalues -- 0.19431 0.20202 0.20575 0.21177 0.21530 Alpha virt. eigenvalues -- 0.22248 0.22627 0.23000 0.23269 0.23403 Alpha virt. eigenvalues -- 0.23925 0.24068 0.24767 0.25240 0.25838 Alpha virt. eigenvalues -- 0.26137 0.26442 0.26863 0.28002 0.28092 Alpha virt. eigenvalues -- 0.28690 0.29454 0.29827 0.30213 0.30945 Alpha virt. eigenvalues -- 0.31028 0.31601 0.32131 0.32975 0.33473 Alpha virt. eigenvalues -- 0.33858 0.34368 0.34489 0.35145 0.35169 Alpha virt. eigenvalues -- 0.36020 0.36380 0.36700 0.36795 0.37371 Alpha virt. eigenvalues -- 0.37774 0.38091 0.38512 0.38702 0.39303 Alpha virt. eigenvalues -- 0.39697 0.39905 0.40222 0.40563 0.41139 Alpha virt. eigenvalues -- 0.41478 0.42448 0.42537 0.43097 0.43336 Alpha virt. eigenvalues -- 0.43789 0.44380 0.44513 0.45072 0.45342 Alpha virt. eigenvalues -- 0.46056 0.46133 0.47043 0.47471 0.47988 Alpha virt. eigenvalues -- 0.48447 0.48919 0.50023 0.50144 0.51009 Alpha virt. eigenvalues -- 0.51597 0.51750 0.52610 0.52813 0.53054 Alpha virt. eigenvalues -- 0.53756 0.53820 0.54342 0.55134 0.55678 Alpha virt. eigenvalues -- 0.56574 0.56889 0.57660 0.58206 0.58965 Alpha virt. eigenvalues -- 0.59561 0.60147 0.60525 0.61089 0.61658 Alpha virt. eigenvalues -- 0.62142 0.62736 0.63272 0.64225 0.64356 Alpha virt. eigenvalues -- 0.65114 0.65548 0.66732 0.67020 0.67556 Alpha virt. eigenvalues -- 0.68722 0.69389 0.70045 0.70983 0.71167 Alpha virt. eigenvalues -- 0.71501 0.72063 0.72929 0.74142 0.74275 Alpha virt. eigenvalues -- 0.75008 0.75671 0.75841 0.76595 0.77285 Alpha virt. eigenvalues -- 0.77877 0.78558 0.79232 0.79554 0.80053 Alpha virt. eigenvalues -- 0.80441 0.80938 0.81690 0.82333 0.83318 Alpha virt. eigenvalues -- 0.83509 0.83919 0.84078 0.84823 0.85063 Alpha virt. eigenvalues -- 0.86284 0.86733 0.87147 0.87638 0.87993 Alpha virt. eigenvalues -- 0.88502 0.89517 0.89937 0.90852 0.91192 Alpha virt. eigenvalues -- 0.92195 0.92533 0.92638 0.93222 0.93945 Alpha virt. eigenvalues -- 0.94580 0.95281 0.95709 0.96118 0.96820 Alpha virt. eigenvalues -- 0.97751 0.98522 0.98791 0.99617 1.00600 Alpha virt. eigenvalues -- 1.01783 1.02295 1.02774 1.02999 1.03991 Alpha virt. eigenvalues -- 1.04032 1.04595 1.05149 1.06080 1.06543 Alpha virt. eigenvalues -- 1.07387 1.07611 1.07971 1.08446 1.08882 Alpha virt. eigenvalues -- 1.09925 1.10277 1.10402 1.11452 1.12021 Alpha virt. eigenvalues -- 1.12822 1.13132 1.13786 1.14582 1.15056 Alpha virt. eigenvalues -- 1.15788 1.16261 1.16706 1.17699 1.19336 Alpha virt. eigenvalues -- 1.19652 1.20203 1.20777 1.22113 1.22554 Alpha virt. eigenvalues -- 1.23065 1.23724 1.24559 1.25550 1.26159 Alpha virt. eigenvalues -- 1.26998 1.28162 1.28691 1.29315 1.30289 Alpha virt. eigenvalues -- 1.30747 1.31756 1.32206 1.33295 1.33849 Alpha virt. eigenvalues -- 1.34904 1.36177 1.36838 1.37005 1.37873 Alpha virt. eigenvalues -- 1.38693 1.39330 1.39481 1.41162 1.41710 Alpha virt. eigenvalues -- 1.42130 1.42926 1.43708 1.44354 1.44662 Alpha virt. eigenvalues -- 1.46204 1.46519 1.47269 1.47611 1.48298 Alpha virt. eigenvalues -- 1.49558 1.49963 1.50431 1.52014 1.52549 Alpha virt. eigenvalues -- 1.52967 1.53259 1.54007 1.54715 1.55468 Alpha virt. eigenvalues -- 1.56420 1.57323 1.57871 1.58238 1.58373 Alpha virt. eigenvalues -- 1.58935 1.59493 1.60299 1.61325 1.62634 Alpha virt. eigenvalues -- 1.63067 1.63701 1.64205 1.64431 1.64720 Alpha virt. eigenvalues -- 1.65238 1.66335 1.66847 1.67288 1.67805 Alpha virt. eigenvalues -- 1.68681 1.69381 1.70232 1.70294 1.71210 Alpha virt. eigenvalues -- 1.72106 1.72435 1.73695 1.74975 1.75696 Alpha virt. eigenvalues -- 1.76006 1.76366 1.76794 1.77983 1.78505 Alpha virt. eigenvalues -- 1.79272 1.80021 1.80648 1.81484 1.81991 Alpha virt. eigenvalues -- 1.82920 1.84467 1.85870 1.86573 1.86960 Alpha virt. eigenvalues -- 1.87836 1.88015 1.89028 1.89333 1.90235 Alpha virt. eigenvalues -- 1.91824 1.92400 1.93488 1.95029 1.96061 Alpha virt. eigenvalues -- 1.96872 1.97505 1.98830 1.99358 2.00545 Alpha virt. eigenvalues -- 2.01421 2.02119 2.02668 2.03697 2.04274 Alpha virt. eigenvalues -- 2.05128 2.05974 2.06319 2.07293 2.08825 Alpha virt. eigenvalues -- 2.09365 2.09730 2.10691 2.12042 2.12581 Alpha virt. eigenvalues -- 2.13039 2.14281 2.15721 2.16984 2.17534 Alpha virt. eigenvalues -- 2.17706 2.18396 2.19813 2.20915 2.22141 Alpha virt. eigenvalues -- 2.22849 2.23267 2.24004 2.25780 2.26473 Alpha virt. eigenvalues -- 2.28949 2.30066 2.30181 2.30977 2.31810 Alpha virt. eigenvalues -- 2.32516 2.34067 2.34964 2.36983 2.37870 Alpha virt. eigenvalues -- 2.38390 2.39526 2.40304 2.41706 2.43109 Alpha virt. eigenvalues -- 2.43833 2.45955 2.47720 2.50495 2.52792 Alpha virt. eigenvalues -- 2.53429 2.54407 2.56275 2.57296 2.59985 Alpha virt. eigenvalues -- 2.60993 2.63072 2.63979 2.65826 2.68385 Alpha virt. eigenvalues -- 2.69958 2.71748 2.73537 2.74348 2.76667 Alpha virt. eigenvalues -- 2.78667 2.80024 2.80418 2.82799 2.84434 Alpha virt. eigenvalues -- 2.88055 2.89497 2.92118 2.95417 2.95710 Alpha virt. eigenvalues -- 2.99197 3.01912 3.03354 3.04138 3.04878 Alpha virt. eigenvalues -- 3.07136 3.08419 3.12866 3.18045 3.19565 Alpha virt. eigenvalues -- 3.20304 3.20737 3.24115 3.25248 3.25880 Alpha virt. eigenvalues -- 3.27445 3.30547 3.31551 3.32092 3.33280 Alpha virt. eigenvalues -- 3.34702 3.35481 3.36590 3.37487 3.40086 Alpha virt. eigenvalues -- 3.40722 3.41730 3.42885 3.46543 3.47643 Alpha virt. eigenvalues -- 3.48494 3.49407 3.51150 3.51509 3.52543 Alpha virt. eigenvalues -- 3.53640 3.54244 3.54676 3.55900 3.56482 Alpha virt. eigenvalues -- 3.57767 3.58272 3.59390 3.60132 3.61422 Alpha virt. eigenvalues -- 3.63461 3.64661 3.65387 3.66487 3.67725 Alpha virt. eigenvalues -- 3.68091 3.70291 3.70899 3.71510 3.72382 Alpha virt. eigenvalues -- 3.73278 3.74801 3.76720 3.77407 3.78280 Alpha virt. eigenvalues -- 3.78870 3.80176 3.81169 3.81363 3.82526 Alpha virt. eigenvalues -- 3.83315 3.84187 3.87498 3.87578 3.88801 Alpha virt. eigenvalues -- 3.89805 3.91365 3.91935 3.93484 3.94344 Alpha virt. eigenvalues -- 3.95469 3.96532 3.97027 3.99255 4.01171 Alpha virt. eigenvalues -- 4.01918 4.02764 4.04045 4.05070 4.06226 Alpha virt. eigenvalues -- 4.07102 4.08564 4.08948 4.10381 4.11137 Alpha virt. eigenvalues -- 4.12452 4.13221 4.13830 4.16271 4.17054 Alpha virt. eigenvalues -- 4.18717 4.19626 4.22060 4.22773 4.24689 Alpha virt. eigenvalues -- 4.25630 4.26281 4.29319 4.30459 4.31751 Alpha virt. eigenvalues -- 4.34169 4.35505 4.36091 4.38537 4.39608 Alpha virt. eigenvalues -- 4.39970 4.41997 4.43494 4.44244 4.45364 Alpha virt. eigenvalues -- 4.46895 4.47212 4.49021 4.51939 4.53135 Alpha virt. eigenvalues -- 4.53917 4.55742 4.55864 4.56532 4.58405 Alpha virt. eigenvalues -- 4.59989 4.61115 4.61508 4.62866 4.64313 Alpha virt. eigenvalues -- 4.65813 4.66974 4.67096 4.68148 4.69776 Alpha virt. eigenvalues -- 4.71997 4.73746 4.74496 4.75149 4.77540 Alpha virt. eigenvalues -- 4.78906 4.79028 4.83161 4.84722 4.85134 Alpha virt. eigenvalues -- 4.87225 4.87951 4.89069 4.91886 4.92176 Alpha virt. eigenvalues -- 4.94417 4.97190 4.97972 4.99034 4.99939 Alpha virt. eigenvalues -- 5.01953 5.03260 5.04212 5.06410 5.07529 Alpha virt. eigenvalues -- 5.08779 5.10463 5.10837 5.11742 5.14477 Alpha virt. eigenvalues -- 5.16231 5.17074 5.17823 5.20039 5.21656 Alpha virt. eigenvalues -- 5.22624 5.24336 5.25229 5.25494 5.26240 Alpha virt. eigenvalues -- 5.28207 5.30166 5.32461 5.33933 5.35603 Alpha virt. eigenvalues -- 5.37452 5.38537 5.39644 5.44038 5.44643 Alpha virt. eigenvalues -- 5.46946 5.47489 5.49168 5.50819 5.51819 Alpha virt. eigenvalues -- 5.54157 5.56507 5.56994 5.59190 5.62029 Alpha virt. eigenvalues -- 5.63510 5.64973 5.67011 5.72896 5.74307 Alpha virt. eigenvalues -- 5.79288 5.80316 5.82213 5.86131 5.88180 Alpha virt. eigenvalues -- 5.88668 5.90562 5.93690 5.94831 5.96538 Alpha virt. eigenvalues -- 5.97366 5.98692 5.99803 6.02415 6.05226 Alpha virt. eigenvalues -- 6.08911 6.11420 6.17759 6.19350 6.21344 Alpha virt. eigenvalues -- 6.23940 6.31651 6.38093 6.39670 6.44530 Alpha virt. eigenvalues -- 6.45271 6.48119 6.54414 6.56025 6.58537 Alpha virt. eigenvalues -- 6.59738 6.60882 6.64310 6.65680 6.65779 Alpha virt. eigenvalues -- 6.69072 6.71130 6.73248 6.76063 6.76361 Alpha virt. eigenvalues -- 6.77355 6.85253 6.89493 6.92158 7.02696 Alpha virt. eigenvalues -- 7.06810 7.10576 7.13806 7.14833 7.20052 Alpha virt. eigenvalues -- 7.22911 7.25421 7.30403 7.35290 7.41808 Alpha virt. eigenvalues -- 7.52737 7.64085 7.74993 7.90870 7.94557 Alpha virt. eigenvalues -- 8.23694 8.29383 12.93822 14.23066 16.44814 Alpha virt. eigenvalues -- 17.10147 17.44042 17.53780 17.75915 18.23543 Alpha virt. eigenvalues -- 19.18209 Beta occ. eigenvalues -- -19.35970 -19.30277 -19.25852 -10.36016 -10.35115 Beta occ. eigenvalues -- -10.29853 -10.29755 -10.28681 -10.28612 -1.25919 Beta occ. eigenvalues -- -1.12997 -0.95627 -0.90892 -0.85518 -0.80067 Beta occ. eigenvalues -- -0.77314 -0.71195 -0.67157 -0.60034 -0.58927 Beta occ. eigenvalues -- -0.58137 -0.56553 -0.54354 -0.53256 -0.51612 Beta occ. eigenvalues -- -0.50604 -0.48916 -0.46845 -0.45870 -0.45057 Beta occ. eigenvalues -- -0.44274 -0.43614 -0.42145 -0.41015 -0.36830 Beta occ. eigenvalues -- -0.34694 Beta virt. eigenvalues -- -0.03088 0.02370 0.03358 0.03605 0.04093 Beta virt. eigenvalues -- 0.05237 0.05256 0.05625 0.05859 0.06153 Beta virt. eigenvalues -- 0.07685 0.07969 0.08147 0.08722 0.09832 Beta virt. eigenvalues -- 0.10636 0.11037 0.11451 0.11925 0.12193 Beta virt. eigenvalues -- 0.12289 0.12815 0.13474 0.13496 0.13903 Beta virt. eigenvalues -- 0.14210 0.14360 0.14894 0.15574 0.15758 Beta virt. eigenvalues -- 0.15985 0.17388 0.17686 0.18318 0.18824 Beta virt. eigenvalues -- 0.19379 0.19800 0.20329 0.20801 0.21199 Beta virt. eigenvalues -- 0.21651 0.22357 0.22685 0.23059 0.23475 Beta virt. eigenvalues -- 0.23801 0.24045 0.24124 0.24814 0.25316 Beta virt. eigenvalues -- 0.25925 0.26292 0.26537 0.27006 0.28027 Beta virt. eigenvalues -- 0.28112 0.28730 0.29515 0.29928 0.30270 Beta virt. eigenvalues -- 0.30980 0.31146 0.31616 0.32142 0.32993 Beta virt. eigenvalues -- 0.33512 0.33923 0.34373 0.34519 0.35200 Beta virt. eigenvalues -- 0.35263 0.36037 0.36408 0.36730 0.36847 Beta virt. eigenvalues -- 0.37380 0.37855 0.38105 0.38532 0.38745 Beta virt. eigenvalues -- 0.39315 0.39700 0.39930 0.40241 0.40565 Beta virt. eigenvalues -- 0.41152 0.41480 0.42449 0.42548 0.43139 Beta virt. eigenvalues -- 0.43385 0.43816 0.44414 0.44552 0.45123 Beta virt. eigenvalues -- 0.45358 0.46083 0.46143 0.47063 0.47489 Beta virt. eigenvalues -- 0.48010 0.48451 0.48934 0.50031 0.50183 Beta virt. eigenvalues -- 0.51038 0.51640 0.51774 0.52654 0.52829 Beta virt. eigenvalues -- 0.53067 0.53797 0.53850 0.54392 0.55161 Beta virt. eigenvalues -- 0.55718 0.56591 0.56908 0.57685 0.58234 Beta virt. eigenvalues -- 0.58992 0.59577 0.60156 0.60609 0.61121 Beta virt. eigenvalues -- 0.61669 0.62152 0.62745 0.63299 0.64278 Beta virt. eigenvalues -- 0.64400 0.65168 0.65869 0.66755 0.67048 Beta virt. eigenvalues -- 0.67596 0.68771 0.69450 0.70128 0.71027 Beta virt. eigenvalues -- 0.71196 0.71536 0.72126 0.73014 0.74176 Beta virt. eigenvalues -- 0.74333 0.75079 0.75740 0.75913 0.76868 Beta virt. eigenvalues -- 0.77513 0.77920 0.78570 0.79265 0.79681 Beta virt. eigenvalues -- 0.80165 0.80664 0.80969 0.81781 0.82709 Beta virt. eigenvalues -- 0.83398 0.83578 0.83955 0.84287 0.84949 Beta virt. eigenvalues -- 0.85138 0.86353 0.86815 0.87166 0.87669 Beta virt. eigenvalues -- 0.88033 0.88509 0.89580 0.90005 0.90885 Beta virt. eigenvalues -- 0.91263 0.92223 0.92604 0.92704 0.93254 Beta virt. eigenvalues -- 0.93976 0.94597 0.95309 0.95728 0.96151 Beta virt. eigenvalues -- 0.96839 0.97791 0.98540 0.98865 0.99637 Beta virt. eigenvalues -- 1.00662 1.01846 1.02342 1.02846 1.03051 Beta virt. eigenvalues -- 1.04092 1.04160 1.04614 1.05179 1.06161 Beta virt. eigenvalues -- 1.06591 1.07426 1.07718 1.08048 1.08523 Beta virt. eigenvalues -- 1.08944 1.10005 1.10432 1.10485 1.11507 Beta virt. eigenvalues -- 1.12083 1.12901 1.13148 1.13818 1.14627 Beta virt. eigenvalues -- 1.15079 1.15844 1.16412 1.16813 1.17702 Beta virt. eigenvalues -- 1.19346 1.19661 1.20250 1.20832 1.22139 Beta virt. eigenvalues -- 1.22603 1.23116 1.23783 1.24644 1.25709 Beta virt. eigenvalues -- 1.26202 1.27027 1.28273 1.28758 1.29404 Beta virt. eigenvalues -- 1.30417 1.30772 1.31794 1.32467 1.33535 Beta virt. eigenvalues -- 1.33969 1.34912 1.36376 1.36883 1.37142 Beta virt. eigenvalues -- 1.37914 1.38714 1.39439 1.39568 1.41202 Beta virt. eigenvalues -- 1.41734 1.42280 1.42964 1.43779 1.44434 Beta virt. eigenvalues -- 1.44683 1.46350 1.46555 1.47371 1.47675 Beta virt. eigenvalues -- 1.48332 1.49610 1.50045 1.50459 1.52058 Beta virt. eigenvalues -- 1.52580 1.53004 1.53330 1.54033 1.54782 Beta virt. eigenvalues -- 1.55517 1.56483 1.57377 1.57926 1.58283 Beta virt. eigenvalues -- 1.58421 1.58997 1.59543 1.60339 1.61342 Beta virt. eigenvalues -- 1.62755 1.63092 1.63721 1.64279 1.64509 Beta virt. eigenvalues -- 1.64760 1.65300 1.66400 1.66892 1.67321 Beta virt. eigenvalues -- 1.67842 1.68715 1.69414 1.70297 1.70369 Beta virt. eigenvalues -- 1.71279 1.72119 1.72458 1.73711 1.75021 Beta virt. eigenvalues -- 1.75763 1.76035 1.76382 1.76874 1.78031 Beta virt. eigenvalues -- 1.78567 1.79310 1.80061 1.80707 1.81538 Beta virt. eigenvalues -- 1.82060 1.82991 1.84507 1.85901 1.86599 Beta virt. eigenvalues -- 1.87013 1.87863 1.88054 1.89119 1.89368 Beta virt. eigenvalues -- 1.90273 1.91908 1.92583 1.93529 1.95197 Beta virt. eigenvalues -- 1.96147 1.96991 1.97557 1.98956 1.99546 Beta virt. eigenvalues -- 2.00624 2.01864 2.02338 2.03067 2.03905 Beta virt. eigenvalues -- 2.04446 2.05287 2.06461 2.06755 2.08011 Beta virt. eigenvalues -- 2.09338 2.09824 2.10018 2.10861 2.12361 Beta virt. eigenvalues -- 2.12841 2.13319 2.15085 2.15992 2.17076 Beta virt. eigenvalues -- 2.17729 2.18174 2.18703 2.20109 2.21088 Beta virt. eigenvalues -- 2.22316 2.23242 2.23682 2.24091 2.26270 Beta virt. eigenvalues -- 2.26717 2.29169 2.30304 2.30542 2.31090 Beta virt. eigenvalues -- 2.31955 2.32945 2.34246 2.35127 2.37298 Beta virt. eigenvalues -- 2.38012 2.38645 2.39737 2.40483 2.41914 Beta virt. eigenvalues -- 2.43240 2.43948 2.46156 2.47944 2.50550 Beta virt. eigenvalues -- 2.52895 2.53659 2.54568 2.56418 2.57347 Beta virt. eigenvalues -- 2.60210 2.61194 2.63391 2.64268 2.66031 Beta virt. eigenvalues -- 2.68859 2.70192 2.71990 2.73666 2.74796 Beta virt. eigenvalues -- 2.76738 2.78887 2.80314 2.80746 2.83289 Beta virt. eigenvalues -- 2.84516 2.88098 2.89572 2.92332 2.95465 Beta virt. eigenvalues -- 2.95852 2.99334 3.02221 3.03521 3.04371 Beta virt. eigenvalues -- 3.05097 3.07262 3.08591 3.12990 3.18100 Beta virt. eigenvalues -- 3.20473 3.20761 3.21641 3.24215 3.25621 Beta virt. eigenvalues -- 3.25894 3.27546 3.30643 3.31922 3.32208 Beta virt. eigenvalues -- 3.33433 3.34759 3.35540 3.36704 3.37571 Beta virt. eigenvalues -- 3.40188 3.40756 3.41756 3.42954 3.46573 Beta virt. eigenvalues -- 3.47672 3.48571 3.49426 3.51203 3.51530 Beta virt. eigenvalues -- 3.52582 3.53657 3.54269 3.54728 3.55949 Beta virt. eigenvalues -- 3.56521 3.57787 3.58322 3.59477 3.60195 Beta virt. eigenvalues -- 3.61434 3.63533 3.64697 3.65399 3.66522 Beta virt. eigenvalues -- 3.67753 3.68117 3.70303 3.70957 3.71571 Beta virt. eigenvalues -- 3.72410 3.73301 3.74832 3.76764 3.77467 Beta virt. eigenvalues -- 3.78312 3.78907 3.80183 3.81211 3.81395 Beta virt. eigenvalues -- 3.82601 3.83356 3.84230 3.87527 3.87656 Beta virt. eigenvalues -- 3.88824 3.89862 3.91387 3.92054 3.93500 Beta virt. eigenvalues -- 3.94401 3.95515 3.96648 3.97138 3.99319 Beta virt. eigenvalues -- 4.01324 4.01968 4.02947 4.04127 4.05105 Beta virt. eigenvalues -- 4.06260 4.07115 4.08596 4.09177 4.10630 Beta virt. eigenvalues -- 4.11181 4.12575 4.13324 4.14615 4.16435 Beta virt. eigenvalues -- 4.17128 4.18913 4.19914 4.22396 4.22868 Beta virt. eigenvalues -- 4.24777 4.25970 4.26423 4.29381 4.30610 Beta virt. eigenvalues -- 4.31841 4.34666 4.35766 4.37117 4.38936 Beta virt. eigenvalues -- 4.39941 4.40502 4.42139 4.43569 4.44435 Beta virt. eigenvalues -- 4.45834 4.47113 4.47620 4.49707 4.52066 Beta virt. eigenvalues -- 4.53183 4.53983 4.55903 4.56174 4.57003 Beta virt. eigenvalues -- 4.58588 4.60335 4.61194 4.61609 4.63169 Beta virt. eigenvalues -- 4.64546 4.65893 4.67118 4.67292 4.68387 Beta virt. eigenvalues -- 4.69806 4.72080 4.73795 4.74565 4.75243 Beta virt. eigenvalues -- 4.77573 4.78950 4.79090 4.83239 4.84739 Beta virt. eigenvalues -- 4.85208 4.87266 4.88054 4.89110 4.91966 Beta virt. eigenvalues -- 4.92341 4.94505 4.97314 4.98052 4.99147 Beta virt. eigenvalues -- 4.99998 5.02031 5.03326 5.04252 5.06432 Beta virt. eigenvalues -- 5.07559 5.08837 5.10521 5.10860 5.11774 Beta virt. eigenvalues -- 5.14499 5.16295 5.17109 5.17882 5.20076 Beta virt. eigenvalues -- 5.21741 5.22672 5.24352 5.25278 5.25514 Beta virt. eigenvalues -- 5.26265 5.28252 5.30191 5.32489 5.33950 Beta virt. eigenvalues -- 5.35641 5.37477 5.38572 5.39698 5.44059 Beta virt. eigenvalues -- 5.44686 5.46962 5.47512 5.49189 5.50876 Beta virt. eigenvalues -- 5.51853 5.54293 5.56597 5.57018 5.59250 Beta virt. eigenvalues -- 5.62045 5.63880 5.65104 5.67273 5.73024 Beta virt. eigenvalues -- 5.74356 5.79557 5.80336 5.83034 5.86233 Beta virt. eigenvalues -- 5.88243 5.89073 5.90594 5.93922 5.94979 Beta virt. eigenvalues -- 5.96775 5.98632 5.99417 6.00656 6.02430 Beta virt. eigenvalues -- 6.05291 6.09020 6.11656 6.21636 6.22220 Beta virt. eigenvalues -- 6.23958 6.25763 6.32197 6.39776 6.40379 Beta virt. eigenvalues -- 6.46192 6.46845 6.48439 6.54456 6.57967 Beta virt. eigenvalues -- 6.59059 6.60748 6.61622 6.64364 6.65738 Beta virt. eigenvalues -- 6.67783 6.69172 6.73231 6.76175 6.77195 Beta virt. eigenvalues -- 6.77369 6.81252 6.87120 6.94281 6.94373 Beta virt. eigenvalues -- 7.02753 7.06992 7.14335 7.14842 7.15645 Beta virt. eigenvalues -- 7.20980 7.25292 7.26004 7.31752 7.35342 Beta virt. eigenvalues -- 7.44990 7.52742 7.64099 7.76038 7.91981 Beta virt. eigenvalues -- 7.94642 8.24666 8.29399 12.96863 14.24485 Beta virt. eigenvalues -- 16.44815 17.10140 17.44041 17.53775 17.75915 Beta virt. eigenvalues -- 18.23534 19.18208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.400848 0.473037 0.009819 -0.010501 -0.047438 -0.025651 2 C 0.473037 6.787259 0.421166 0.414371 -0.339077 0.030021 3 H 0.009819 0.421166 0.356073 0.008222 -0.010393 -0.027930 4 H -0.010501 0.414371 0.008222 0.367325 -0.058229 0.023566 5 C -0.047438 -0.339077 -0.010393 -0.058229 6.287420 -0.886262 6 C -0.025651 0.030021 -0.027930 0.023566 -0.886262 6.768924 7 H -0.009804 0.018699 -0.001292 0.001012 -0.203221 0.490074 8 H -0.035709 -0.122814 -0.011711 -0.004321 -0.056598 0.405645 9 C 0.003469 -0.037277 0.007118 -0.002216 0.142900 -0.103829 10 H 0.002940 0.006076 -0.000052 -0.000524 -0.012928 0.009889 11 H 0.000411 -0.003293 0.001674 -0.000656 0.047510 -0.068346 12 C 0.000908 -0.019151 0.001422 0.000344 -0.042473 -0.044015 13 H -0.000172 0.000706 0.000803 0.000012 0.007314 -0.039848 14 H 0.000496 -0.002078 -0.000655 0.000005 -0.004263 -0.001791 15 C -0.009927 -0.061429 -0.018594 -0.017648 -0.169744 -0.033011 16 H -0.002969 -0.039430 -0.008964 0.002676 -0.004661 0.035972 17 H -0.000591 -0.007418 0.002110 -0.003486 -0.000881 -0.092744 18 H -0.001462 -0.016289 -0.002989 -0.006997 -0.099016 0.015016 19 O 0.017106 0.064266 0.000457 0.001753 -0.655362 0.173682 20 H 0.006157 -0.022060 -0.003471 0.000325 0.074067 -0.051746 21 O -0.000004 0.000894 -0.000056 0.000022 -0.003571 -0.006156 22 O 0.000002 0.000108 0.000021 -0.000004 0.002631 0.012316 7 8 9 10 11 12 1 H -0.009804 -0.035709 0.003469 0.002940 0.000411 0.000908 2 C 0.018699 -0.122814 -0.037277 0.006076 -0.003293 -0.019151 3 H -0.001292 -0.011711 0.007118 -0.000052 0.001674 0.001422 4 H 0.001012 -0.004321 -0.002216 -0.000524 -0.000656 0.000344 5 C -0.203221 -0.056598 0.142900 -0.012928 0.047510 -0.042473 6 C 0.490074 0.405645 -0.103829 0.009889 -0.068346 -0.044015 7 H 0.476826 0.029354 -0.048811 0.016582 -0.038725 -0.055495 8 H 0.029354 0.543525 -0.087750 -0.024454 0.002598 -0.024765 9 C -0.048811 -0.087750 5.911417 0.385587 0.401883 -0.206192 10 H 0.016582 -0.024454 0.385587 0.594234 -0.080094 -0.120383 11 H -0.038725 0.002598 0.401883 -0.080094 0.591520 -0.031299 12 C -0.055495 -0.024765 -0.206192 -0.120383 -0.031299 6.313180 13 H -0.021095 0.005866 -0.046678 -0.083803 0.042235 0.428041 14 H 0.008892 -0.016950 0.006965 0.052291 -0.057753 0.271733 15 C -0.013119 0.042539 -0.028129 -0.005547 -0.021871 -0.013908 16 H 0.003605 0.006664 -0.010638 -0.001088 -0.005169 0.003718 17 H -0.012358 0.002072 0.018902 -0.009030 -0.009083 -0.000029 18 H 0.003570 0.002897 0.002840 -0.000729 0.005435 -0.000412 19 O 0.031977 -0.004636 -0.005095 -0.013335 0.006150 0.006137 20 H -0.001526 -0.000703 0.007256 0.002443 -0.002701 0.000049 21 O 0.004413 0.004473 -0.074679 -0.020207 -0.007824 0.078353 22 O 0.001928 0.001737 -0.037905 -0.000535 -0.002173 -0.104158 13 14 15 16 17 18 1 H -0.000172 0.000496 -0.009927 -0.002969 -0.000591 -0.001462 2 C 0.000706 -0.002078 -0.061429 -0.039430 -0.007418 -0.016289 3 H 0.000803 -0.000655 -0.018594 -0.008964 0.002110 -0.002989 4 H 0.000012 0.000005 -0.017648 0.002676 -0.003486 -0.006997 5 C 0.007314 -0.004263 -0.169744 -0.004661 -0.000881 -0.099016 6 C -0.039848 -0.001791 -0.033011 0.035972 -0.092744 0.015016 7 H -0.021095 0.008892 -0.013119 0.003605 -0.012358 0.003570 8 H 0.005866 -0.016950 0.042539 0.006664 0.002072 0.002897 9 C -0.046678 0.006965 -0.028129 -0.010638 0.018902 0.002840 10 H -0.083803 0.052291 -0.005547 -0.001088 -0.009030 -0.000729 11 H 0.042235 -0.057753 -0.021871 -0.005169 -0.009083 0.005435 12 C 0.428041 0.271733 -0.013908 0.003718 -0.000029 -0.000412 13 H 0.692314 -0.233890 -0.004638 -0.000243 -0.000807 -0.000069 14 H -0.233890 0.674888 0.006768 0.000521 0.000575 0.000082 15 C -0.004638 0.006768 6.406446 0.371108 0.400374 0.449117 16 H -0.000243 0.000521 0.371108 0.364827 -0.012354 -0.002991 17 H -0.000807 0.000575 0.400374 -0.012354 0.441206 -0.021249 18 H -0.000069 0.000082 0.449117 -0.002991 -0.021249 0.408442 19 O 0.000559 -0.001105 0.048427 -0.001165 0.027976 0.001584 20 H -0.000052 -0.000081 0.013554 0.000361 0.011774 -0.007825 21 O 0.002587 0.020166 0.000902 -0.000148 0.000114 0.000015 22 O 0.035118 0.026834 -0.000529 -0.000036 0.000035 -0.000008 19 20 21 22 1 H 0.017106 0.006157 -0.000004 0.000002 2 C 0.064266 -0.022060 0.000894 0.000108 3 H 0.000457 -0.003471 -0.000056 0.000021 4 H 0.001753 0.000325 0.000022 -0.000004 5 C -0.655362 0.074067 -0.003571 0.002631 6 C 0.173682 -0.051746 -0.006156 0.012316 7 H 0.031977 -0.001526 0.004413 0.001928 8 H -0.004636 -0.000703 0.004473 0.001737 9 C -0.005095 0.007256 -0.074679 -0.037905 10 H -0.013335 0.002443 -0.020207 -0.000535 11 H 0.006150 -0.002701 -0.007824 -0.002173 12 C 0.006137 0.000049 0.078353 -0.104158 13 H 0.000559 -0.000052 0.002587 0.035118 14 H -0.001105 -0.000081 0.020166 0.026834 15 C 0.048427 0.013554 0.000902 -0.000529 16 H -0.001165 0.000361 -0.000148 -0.000036 17 H 0.027976 0.011774 0.000114 0.000035 18 H 0.001584 -0.007825 0.000015 -0.000008 19 O 8.909834 0.165827 0.000240 -0.000112 20 H 0.165827 0.698178 0.000014 0.000058 21 O 0.000240 0.000014 8.384560 -0.224832 22 O -0.000112 0.000058 -0.224832 8.670914 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000186 -0.000067 -0.000023 -0.000046 0.000716 -0.000314 2 C -0.000067 0.000931 0.000297 0.000951 -0.003822 0.001479 3 H -0.000023 0.000297 0.000096 0.000256 0.000804 -0.000271 4 H -0.000046 0.000951 0.000256 0.000182 0.001408 -0.000456 5 C 0.000716 -0.003822 0.000804 0.001408 -0.003774 0.008143 6 C -0.000314 0.001479 -0.000271 -0.000456 0.008143 0.011634 7 H 0.000035 0.000414 0.000177 0.000169 0.004237 0.000594 8 H -0.000747 0.000011 -0.000440 -0.000436 -0.016628 -0.001172 9 C 0.000061 -0.000749 -0.000175 -0.000314 0.005381 -0.012467 10 H -0.000075 0.000495 0.000065 -0.000087 -0.002676 -0.000864 11 H 0.000081 -0.000166 -0.000138 0.000028 -0.002592 0.002443 12 C 0.000107 -0.000079 -0.000052 -0.000085 0.007500 -0.000317 13 H 0.000015 -0.000253 -0.000083 -0.000016 -0.000434 0.002185 14 H -0.000008 0.000071 0.000096 0.000009 0.000698 -0.006074 15 C 0.000027 -0.000114 -0.000279 -0.000662 -0.001379 -0.002951 16 H -0.000021 0.000488 0.000094 0.000055 0.004351 0.000286 17 H -0.000030 0.000177 0.000111 0.000146 0.003843 0.002621 18 H 0.000079 -0.000869 -0.000552 -0.000931 -0.009624 -0.001497 19 O -0.000016 0.000513 -0.000107 -0.000339 0.001850 -0.001540 20 H 0.000006 0.000369 0.000101 0.000136 0.001854 -0.000714 21 O 0.000014 -0.000016 0.000013 -0.000001 -0.000031 -0.001352 22 O -0.000004 -0.000010 -0.000003 0.000000 -0.000277 0.000907 7 8 9 10 11 12 1 H 0.000035 -0.000747 0.000061 -0.000075 0.000081 0.000107 2 C 0.000414 0.000011 -0.000749 0.000495 -0.000166 -0.000079 3 H 0.000177 -0.000440 -0.000175 0.000065 -0.000138 -0.000052 4 H 0.000169 -0.000436 -0.000314 -0.000087 0.000028 -0.000085 5 C 0.004237 -0.016628 0.005381 -0.002676 -0.002592 0.007500 6 C 0.000594 -0.001172 -0.012467 -0.000864 0.002443 -0.000317 7 H -0.002587 -0.003476 0.000589 -0.005606 0.004300 0.004389 8 H -0.003476 0.024390 -0.000873 0.008576 -0.002488 -0.005644 9 C 0.000589 -0.000873 0.045225 0.002348 -0.005278 -0.021927 10 H -0.005606 0.008576 0.002348 -0.003915 0.006921 -0.005872 11 H 0.004300 -0.002488 -0.005278 0.006921 -0.002881 -0.005509 12 C 0.004389 -0.005644 -0.021927 -0.005872 -0.005509 0.002502 13 H 0.002886 -0.005074 -0.018236 0.003058 -0.003749 0.010484 14 H -0.004781 0.002508 -0.003931 -0.002522 0.005806 0.006603 15 C -0.001107 0.001160 0.001390 -0.000770 0.001963 -0.000288 16 H -0.000171 -0.000168 -0.001176 -0.000364 0.000247 -0.000322 17 H 0.000728 -0.000903 -0.001513 -0.000920 -0.000968 -0.000711 18 H 0.000256 0.000594 0.001805 0.000746 -0.000096 0.000039 19 O -0.000118 0.000829 -0.000024 -0.000752 0.000876 -0.000506 20 H -0.000143 -0.000288 0.000066 -0.000028 -0.000198 0.000114 21 O -0.000169 0.000176 0.025471 0.003626 0.000696 -0.016738 22 O -0.000064 -0.000002 -0.011942 -0.000204 0.000884 0.003234 13 14 15 16 17 18 1 H 0.000015 -0.000008 0.000027 -0.000021 -0.000030 0.000079 2 C -0.000253 0.000071 -0.000114 0.000488 0.000177 -0.000869 3 H -0.000083 0.000096 -0.000279 0.000094 0.000111 -0.000552 4 H -0.000016 0.000009 -0.000662 0.000055 0.000146 -0.000931 5 C -0.000434 0.000698 -0.001379 0.004351 0.003843 -0.009624 6 C 0.002185 -0.006074 -0.002951 0.000286 0.002621 -0.001497 7 H 0.002886 -0.004781 -0.001107 -0.000171 0.000728 0.000256 8 H -0.005074 0.002508 0.001160 -0.000168 -0.000903 0.000594 9 C -0.018236 -0.003931 0.001390 -0.001176 -0.001513 0.001805 10 H 0.003058 -0.002522 -0.000770 -0.000364 -0.000920 0.000746 11 H -0.003749 0.005806 0.001963 0.000247 -0.000968 -0.000096 12 C 0.010484 0.006603 -0.000288 -0.000322 -0.000711 0.000039 13 H 0.037887 -0.016557 0.000610 0.000015 -0.000096 0.000093 14 H -0.016557 0.031220 -0.000547 0.000007 0.000157 -0.000116 15 C 0.000610 -0.000547 0.004893 -0.002772 -0.003485 0.005323 16 H 0.000015 0.000007 -0.002772 0.000460 0.001775 -0.002594 17 H -0.000096 0.000157 -0.003485 0.001775 0.003526 -0.004691 18 H 0.000093 -0.000116 0.005323 -0.002594 -0.004691 0.012327 19 O 0.000221 -0.000173 0.000154 -0.000406 -0.000369 0.000883 20 H -0.000070 0.000050 -0.001307 0.000167 0.000577 -0.001202 21 O -0.011951 -0.010888 0.000065 0.000031 0.000120 -0.000014 22 O 0.008837 0.007198 -0.000067 -0.000009 -0.000010 -0.000001 19 20 21 22 1 H -0.000016 0.000006 0.000014 -0.000004 2 C 0.000513 0.000369 -0.000016 -0.000010 3 H -0.000107 0.000101 0.000013 -0.000003 4 H -0.000339 0.000136 -0.000001 0.000000 5 C 0.001850 0.001854 -0.000031 -0.000277 6 C -0.001540 -0.000714 -0.001352 0.000907 7 H -0.000118 -0.000143 -0.000169 -0.000064 8 H 0.000829 -0.000288 0.000176 -0.000002 9 C -0.000024 0.000066 0.025471 -0.011942 10 H -0.000752 -0.000028 0.003626 -0.000204 11 H 0.000876 -0.000198 0.000696 0.000884 12 C -0.000506 0.000114 -0.016738 0.003234 13 H 0.000221 -0.000070 -0.011951 0.008837 14 H -0.000173 0.000050 -0.010888 0.007198 15 C 0.000154 -0.001307 0.000065 -0.000067 16 H -0.000406 0.000167 0.000031 -0.000009 17 H -0.000369 0.000577 0.000120 -0.000010 18 H 0.000883 -0.001202 -0.000014 -0.000001 19 O -0.000338 -0.000818 0.000092 -0.000011 20 H -0.000818 0.001360 -0.000036 0.000003 21 O 0.000092 -0.000036 0.447135 -0.155832 22 O -0.000011 0.000003 -0.155832 0.866309 Mulliken charges and spin densities: 1 2 1 H 0.229034 -0.000026 2 C -1.546289 0.000052 3 H 0.277221 -0.000014 4 H 0.284949 -0.000036 5 C 2.032276 -0.000451 6 C -0.583776 0.000302 7 H 0.318513 0.000549 8 H 0.343042 -0.000095 9 C -0.199140 0.003730 10 H 0.302669 0.001178 11 H 0.229570 0.000179 12 C -0.441604 -0.023079 13 H 0.215741 0.009769 14 H 0.248349 0.008827 15 C -1.341143 -0.000144 16 H 0.300406 -0.000027 17 H 0.264893 0.000084 18 H 0.271036 -0.000042 19 O -0.775163 -0.000099 20 H 0.110100 -0.000002 21 O -0.159275 0.280409 22 O -0.381409 0.718937 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.755084 -0.000024 5 C 2.032276 -0.000451 6 C 0.077778 0.000756 9 C 0.333099 0.005088 12 C 0.022486 -0.004483 15 C -0.504807 -0.000130 19 O -0.665064 -0.000101 21 O -0.159275 0.280409 22 O -0.381409 0.718937 Electronic spatial extent (au): = 2019.7531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4469 Y= -0.4999 Z= -1.2502 Tot= 4.6463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7456 YY= -55.5454 ZZ= -56.1047 XY= -3.6018 XZ= -0.8042 YZ= 0.3747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2804 YY= 3.9198 ZZ= 3.3605 XY= -3.6018 XZ= -0.8042 YZ= 0.3747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -83.6664 YYY= 2.0181 ZZZ= 2.0969 XYY= 3.7492 XXY= 3.3053 XXZ= 8.4601 XZZ= 7.3603 YZZ= 1.4523 YYZ= 3.6821 XYZ= -4.7068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2312.8784 YYYY= -274.8878 ZZZZ= -204.1240 XXXY= -39.9723 XXXZ= -51.3895 YYYX= 0.0195 YYYZ= -0.5054 ZZZX= -12.7270 ZZZY= 9.2800 XXYY= -389.1157 XXZZ= -354.0967 YYZZ= -78.6703 XXYZ= 9.8183 YYXZ= -7.2155 ZZXY= -6.9755 N-N= 4.723470176617D+02 E-N=-2.024572723355D+03 KE= 4.590194779597D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00108 0.00039 0.00036 2 C(13) -0.00005 -0.05746 -0.02050 -0.01916 3 H(1) 0.00000 0.00036 0.00013 0.00012 4 H(1) -0.00001 -0.04721 -0.01684 -0.01575 5 C(13) -0.00014 -0.16048 -0.05726 -0.05353 6 C(13) -0.00081 -0.91151 -0.32525 -0.30405 7 H(1) 0.00009 0.41219 0.14708 0.13749 8 H(1) 0.00006 0.27850 0.09938 0.09290 9 C(13) -0.00103 -1.16076 -0.41419 -0.38719 10 H(1) -0.00007 -0.32593 -0.11630 -0.10872 11 H(1) -0.00008 -0.35657 -0.12723 -0.11894 12 C(13) -0.01027 -11.54466 -4.11942 -3.85088 13 H(1) 0.00470 21.02780 7.50324 7.01412 14 H(1) 0.00455 20.31788 7.24992 6.77731 15 C(13) 0.00001 0.00570 0.00203 0.00190 16 H(1) 0.00000 -0.00252 -0.00090 -0.00084 17 H(1) 0.00000 -0.00144 -0.00052 -0.00048 18 H(1) 0.00000 -0.01075 -0.00383 -0.00358 19 O(17) 0.00000 0.00246 0.00088 0.00082 20 H(1) 0.00000 -0.00475 -0.00169 -0.00158 21 O(17) 0.03953 -23.96050 -8.54970 -7.99236 22 O(17) 0.03814 -23.11750 -8.24890 -7.71117 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000750 -0.000326 -0.000424 2 Atom 0.000807 -0.000407 -0.000400 3 Atom 0.000720 -0.000354 -0.000365 4 Atom 0.000595 -0.000297 -0.000299 5 Atom 0.001288 -0.000655 -0.000633 6 Atom 0.002267 -0.001445 -0.000822 7 Atom 0.002273 -0.001166 -0.001107 8 Atom 0.002394 -0.000927 -0.001466 9 Atom 0.008163 -0.004938 -0.003225 10 Atom 0.006932 -0.003888 -0.003044 11 Atom 0.007025 -0.003450 -0.003575 12 Atom 0.013424 -0.001902 -0.011522 13 Atom 0.006422 0.002476 -0.008899 14 Atom 0.005990 -0.002330 -0.003660 15 Atom 0.001175 -0.000572 -0.000603 16 Atom 0.000987 -0.000558 -0.000429 17 Atom 0.001372 -0.000564 -0.000808 18 Atom 0.000739 -0.000350 -0.000389 19 Atom 0.001306 -0.000725 -0.000581 20 Atom 0.000865 -0.000466 -0.000398 21 Atom -0.801273 -0.663747 1.465020 22 Atom -1.533689 -1.237272 2.770962 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000358 -0.000050 -0.000012 2 Atom 0.000164 0.000050 0.000003 3 Atom 0.000235 0.000217 0.000041 4 Atom 0.000087 0.000009 -0.000002 5 Atom 0.000232 0.000136 -0.000032 6 Atom 0.000167 0.000071 -0.000247 7 Atom 0.000921 0.001099 0.000290 8 Atom 0.001466 -0.000199 -0.000066 9 Atom 0.000867 0.000279 -0.000471 10 Atom -0.001550 -0.003293 0.000375 11 Atom -0.003325 0.002650 -0.000774 12 Atom 0.010075 0.002870 0.002517 13 Atom 0.012007 -0.004213 -0.002985 14 Atom 0.008679 0.009611 0.006664 15 Atom -0.000344 0.000257 -0.000047 16 Atom -0.000254 0.000512 -0.000075 17 Atom -0.000819 0.000253 -0.000092 18 Atom -0.000252 0.000103 -0.000022 19 Atom -0.000055 -0.000488 0.000043 20 Atom -0.000120 -0.000328 0.000024 21 Atom 0.052557 -0.014505 -0.566406 22 Atom 0.023423 -0.046865 -1.073115 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.232 -0.083 -0.078 -0.2857 0.9008 -0.3271 1 H(1) Bbb -0.0004 -0.227 -0.081 -0.076 -0.0586 0.3243 0.9441 Bcc 0.0009 0.459 0.164 0.153 0.9565 0.2889 -0.0398 Baa -0.0004 -0.058 -0.021 -0.019 -0.1358 0.9805 0.1420 2 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 -0.0212 -0.1462 0.9890 Bcc 0.0008 0.111 0.040 0.037 0.9905 0.1313 0.0406 Baa -0.0004 -0.219 -0.078 -0.073 -0.2654 0.5388 0.7995 3 H(1) Bbb -0.0004 -0.214 -0.076 -0.071 -0.0610 0.8182 -0.5717 Bcc 0.0008 0.432 0.154 0.144 0.9622 0.2005 0.1843 Baa -0.0003 -0.163 -0.058 -0.054 -0.0942 0.9444 0.3149 4 H(1) Bbb -0.0003 -0.159 -0.057 -0.053 0.0216 -0.3143 0.9491 Bcc 0.0006 0.322 0.115 0.107 0.9953 0.0962 0.0092 Baa -0.0007 -0.096 -0.034 -0.032 -0.1328 0.8245 0.5501 5 C(13) Bbb -0.0006 -0.082 -0.029 -0.027 0.0081 -0.5541 0.8324 Bcc 0.0013 0.178 0.063 0.059 0.9911 0.1150 0.0669 Baa -0.0015 -0.207 -0.074 -0.069 -0.0475 0.9429 0.3297 6 C(13) Bbb -0.0007 -0.099 -0.035 -0.033 -0.0040 -0.3302 0.9439 Bcc 0.0023 0.305 0.109 0.102 0.9989 0.0435 0.0195 Baa -0.0014 -0.768 -0.274 -0.256 -0.1821 -0.3584 0.9156 7 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.3144 0.9036 0.2911 Bcc 0.0028 1.511 0.539 0.504 0.9317 0.2348 0.2772 Baa -0.0015 -0.794 -0.283 -0.265 -0.3116 0.7452 -0.5895 8 H(1) Bbb -0.0015 -0.784 -0.280 -0.262 -0.1731 0.5655 0.8064 Bcc 0.0030 1.578 0.563 0.526 0.9343 0.3533 -0.0472 Baa -0.0051 -0.687 -0.245 -0.229 -0.0683 0.9658 0.2500 9 C(13) Bbb -0.0031 -0.417 -0.149 -0.139 -0.0046 -0.2509 0.9680 Bcc 0.0082 1.104 0.394 0.368 0.9977 0.0649 0.0216 Baa -0.0042 -2.219 -0.792 -0.740 0.2662 0.8167 0.5120 10 H(1) Bbb -0.0040 -2.120 -0.757 -0.707 0.1649 -0.5619 0.8106 Bcc 0.0081 4.339 1.548 1.447 0.9497 -0.1313 -0.2842 Baa -0.0044 -2.356 -0.841 -0.786 0.2757 0.9611 0.0155 11 H(1) Bbb -0.0042 -2.241 -0.800 -0.748 -0.2165 0.0464 0.9752 Bcc 0.0086 4.597 1.640 1.533 0.9365 -0.2722 0.2209 Baa -0.0122 -1.630 -0.582 -0.544 -0.0246 -0.2155 0.9762 12 C(13) Bbb -0.0067 -0.901 -0.322 -0.301 -0.4605 0.8692 0.1803 Bcc 0.0189 2.532 0.903 0.845 0.8873 0.4451 0.1207 Baa -0.0100 -5.327 -1.901 -1.777 0.2664 -0.0259 0.9635 13 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 -0.6048 0.7739 0.1880 Bcc 0.0176 9.399 3.354 3.135 0.7505 0.6328 -0.1905 Baa -0.0101 -5.393 -1.924 -1.799 -0.2925 -0.4127 0.8626 14 H(1) Bbb -0.0077 -4.112 -1.467 -1.372 -0.6080 0.7765 0.1653 Bcc 0.0178 9.505 3.392 3.170 0.7381 0.4761 0.4781 Baa -0.0006 -0.086 -0.031 -0.029 -0.2113 -0.4770 0.8531 15 C(13) Bbb -0.0006 -0.085 -0.030 -0.028 0.0920 0.8593 0.5032 Bcc 0.0013 0.171 0.061 0.057 0.9731 -0.1848 0.1377 Baa -0.0006 -0.322 -0.115 -0.107 0.3035 0.7717 -0.5590 16 H(1) Bbb -0.0006 -0.315 -0.112 -0.105 -0.1512 0.6182 0.7713 Bcc 0.0012 0.636 0.227 0.212 0.9408 -0.1495 0.3043 Baa -0.0009 -0.461 -0.164 -0.154 0.3469 0.9374 -0.0323 17 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 -0.0890 0.0672 0.9938 Bcc 0.0017 0.907 0.324 0.303 0.9337 -0.3419 0.1067 Baa -0.0004 -0.216 -0.077 -0.072 0.2226 0.9690 -0.1074 18 H(1) Bbb -0.0004 -0.212 -0.076 -0.071 -0.0621 0.1240 0.9903 Bcc 0.0008 0.429 0.153 0.143 0.9729 -0.2138 0.0877 Baa -0.0007 0.054 0.019 0.018 -0.1026 0.8437 -0.5269 19 O(17) Bbb -0.0007 0.049 0.018 0.016 0.2154 0.5360 0.8163 Bcc 0.0014 -0.103 -0.037 -0.034 0.9711 -0.0297 -0.2367 Baa -0.0005 -0.257 -0.092 -0.086 0.2366 0.6254 0.7436 20 H(1) Bbb -0.0005 -0.252 -0.090 -0.084 -0.0841 0.7756 -0.6256 Bcc 0.0010 0.510 0.182 0.170 0.9680 -0.0855 -0.2361 Baa -0.8508 61.566 21.968 20.536 -0.6939 0.7004 0.1670 21 O(17) Bbb -0.7558 54.690 19.515 18.243 0.7200 0.6713 0.1759 Bcc 1.6066 -116.255 -41.483 -38.779 -0.0111 -0.2423 0.9701 Baa -1.5383 111.309 39.718 37.129 0.9421 -0.3277 -0.0714 22 O(17) Bbb -1.5025 108.717 38.793 36.264 0.3352 0.9129 0.2329 Bcc 3.0408 -220.027 -78.511 -73.393 -0.0112 -0.2433 0.9699 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004505 -0.002684537 -0.001609081 2 6 -0.001145462 -0.001084682 0.000131403 3 1 -0.000609728 -0.001205378 0.002914308 4 1 -0.003094208 0.000605445 -0.000517773 5 6 -0.000537591 -0.001212058 0.004484890 6 6 0.000551445 -0.001132796 0.000175042 7 1 0.000038430 -0.001131200 0.002875083 8 1 0.000109494 -0.002625598 -0.001548193 9 6 0.000551659 0.001018808 -0.000462764 10 1 -0.000224829 0.001273980 -0.002862981 11 1 0.000356861 0.002688434 0.001747137 12 6 -0.004469917 -0.003720878 0.000998468 13 1 0.000837207 -0.002286531 -0.001844262 14 1 0.000990083 -0.001220575 0.002609057 15 6 -0.000248152 0.001584252 0.000557852 16 1 -0.000150920 0.000080652 0.003235404 17 1 0.001613550 0.002377747 -0.000293375 18 1 -0.002769768 0.001559086 -0.000159833 19 8 0.007037504 -0.001415484 -0.005972139 20 1 -0.007303519 0.003654419 -0.003173389 21 8 -0.011028723 0.012714584 -0.003029768 22 8 0.019501088 -0.007837689 0.001744917 ------------------------------------------------------------------- Cartesian Forces: Max 0.019501088 RMS 0.004051722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021033003 RMS 0.003134574 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 0.00281 0.00283 0.00287 0.00504 Eigenvalues --- 0.00838 0.01126 0.03236 0.03747 0.04259 Eigenvalues --- 0.04714 0.04907 0.05344 0.05412 0.05412 Eigenvalues --- 0.05463 0.05554 0.05559 0.05849 0.06567 Eigenvalues --- 0.08045 0.08685 0.11353 0.11977 0.12464 Eigenvalues --- 0.13544 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16584 Eigenvalues --- 0.21901 0.21973 0.21975 0.25000 0.28354 Eigenvalues --- 0.28818 0.28828 0.28860 0.30383 0.33937 Eigenvalues --- 0.33950 0.34047 0.34047 0.34147 0.34162 Eigenvalues --- 0.34174 0.34272 0.34313 0.34321 0.34326 Eigenvalues --- 0.34476 0.36402 0.39203 0.54062 0.61214 RFO step: Lambda=-2.68904938D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03038359 RMS(Int)= 0.00013815 Iteration 2 RMS(Cart)= 0.00019826 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06791 -0.00309 0.00000 -0.00894 -0.00894 2.05897 R2 2.07037 -0.00314 0.00000 -0.00911 -0.00911 2.06126 R3 2.07250 -0.00313 0.00000 -0.00911 -0.00911 2.06339 R4 2.90364 -0.00659 0.00000 -0.02264 -0.02264 2.88100 R5 2.91370 -0.00745 0.00000 -0.02602 -0.02602 2.88769 R6 2.90383 -0.00668 0.00000 -0.02298 -0.02298 2.88085 R7 2.72651 -0.00941 0.00000 -0.02384 -0.02384 2.70267 R8 2.07437 -0.00308 0.00000 -0.00901 -0.00901 2.06536 R9 2.07414 -0.00304 0.00000 -0.00889 -0.00889 2.06525 R10 2.90295 -0.00687 0.00000 -0.02357 -0.02357 2.87938 R11 2.06783 -0.00314 0.00000 -0.00907 -0.00907 2.05876 R12 2.07082 -0.00320 0.00000 -0.00928 -0.00928 2.06154 R13 2.87207 -0.00624 0.00000 -0.02035 -0.02035 2.85172 R14 2.06805 -0.00300 0.00000 -0.00867 -0.00867 2.05938 R15 2.06874 -0.00298 0.00000 -0.00863 -0.00863 2.06011 R16 2.76758 -0.00968 0.00000 -0.02640 -0.02640 2.74118 R17 2.07058 -0.00315 0.00000 -0.00916 -0.00916 2.06142 R18 2.06534 -0.00283 0.00000 -0.00814 -0.00814 2.05720 R19 2.07251 -0.00312 0.00000 -0.00910 -0.00910 2.06341 R20 1.82675 -0.00870 0.00000 -0.01601 -0.01601 1.81074 R21 2.49992 -0.02103 0.00000 -0.03421 -0.03421 2.46571 A1 1.89583 0.00055 0.00000 0.00300 0.00299 1.89882 A2 1.88790 0.00061 0.00000 0.00431 0.00431 1.89221 A3 1.92642 -0.00037 0.00000 -0.00219 -0.00219 1.92423 A4 1.87829 0.00072 0.00000 0.00422 0.00421 1.88250 A5 1.94278 -0.00075 0.00000 -0.00491 -0.00492 1.93787 A6 1.93093 -0.00067 0.00000 -0.00391 -0.00392 1.92701 A7 1.91264 -0.00001 0.00000 -0.00131 -0.00133 1.91131 A8 1.92784 0.00026 0.00000 -0.00037 -0.00039 1.92746 A9 1.90984 -0.00008 0.00000 0.00221 0.00221 1.91205 A10 1.96306 -0.00060 0.00000 -0.00602 -0.00602 1.95704 A11 1.83275 0.00043 0.00000 0.00469 0.00469 1.83744 A12 1.91508 0.00002 0.00000 0.00122 0.00123 1.91630 A13 1.88955 0.00069 0.00000 0.00093 0.00089 1.89043 A14 1.86830 0.00069 0.00000 0.00420 0.00421 1.87251 A15 2.00991 -0.00214 0.00000 -0.01099 -0.01100 1.99891 A16 1.86467 -0.00020 0.00000 0.00391 0.00390 1.86857 A17 1.91919 0.00043 0.00000 -0.00097 -0.00099 1.91820 A18 1.90632 0.00066 0.00000 0.00407 0.00409 1.91041 A19 1.91071 0.00050 0.00000 0.00179 0.00179 1.91250 A20 1.93239 0.00016 0.00000 -0.00146 -0.00146 1.93093 A21 1.93574 -0.00159 0.00000 -0.00836 -0.00837 1.92737 A22 1.87620 -0.00013 0.00000 0.00344 0.00343 1.87963 A23 1.91288 0.00041 0.00000 0.00164 0.00164 1.91452 A24 1.89486 0.00069 0.00000 0.00336 0.00334 1.89820 A25 1.96682 -0.00036 0.00000 -0.00379 -0.00379 1.96303 A26 1.97055 -0.00038 0.00000 -0.00376 -0.00376 1.96679 A27 1.87788 -0.00055 0.00000 -0.00247 -0.00247 1.87541 A28 1.90760 0.00032 0.00000 0.00269 0.00267 1.91027 A29 1.86890 0.00050 0.00000 0.00369 0.00369 1.87258 A30 1.86629 0.00055 0.00000 0.00439 0.00439 1.87067 A31 1.94106 -0.00076 0.00000 -0.00475 -0.00476 1.93630 A32 1.93965 -0.00056 0.00000 -0.00373 -0.00374 1.93591 A33 1.92557 -0.00056 0.00000 -0.00307 -0.00307 1.92250 A34 1.89613 0.00062 0.00000 0.00310 0.00309 1.89921 A35 1.87626 0.00075 0.00000 0.00518 0.00518 1.88144 A36 1.88302 0.00060 0.00000 0.00388 0.00388 1.88689 A37 1.90080 -0.00190 0.00000 -0.01167 -0.01167 1.88912 A38 1.94975 -0.00385 0.00000 -0.01525 -0.01525 1.93450 D1 1.00564 0.00030 0.00000 0.00281 0.00281 1.00845 D2 -3.10534 -0.00030 0.00000 -0.00600 -0.00600 -3.11135 D3 -0.99524 -0.00016 0.00000 -0.00330 -0.00330 -0.99854 D4 -1.10101 0.00035 0.00000 0.00375 0.00375 -1.09725 D5 1.07119 -0.00024 0.00000 -0.00506 -0.00506 1.06614 D6 -3.10189 -0.00011 0.00000 -0.00235 -0.00235 -3.10424 D7 3.09460 0.00038 0.00000 0.00426 0.00426 3.09886 D8 -1.01638 -0.00021 0.00000 -0.00455 -0.00455 -1.02093 D9 1.09372 -0.00008 0.00000 -0.00185 -0.00185 1.09188 D10 1.02807 0.00009 0.00000 -0.02301 -0.02301 1.00506 D11 -0.97641 -0.00036 0.00000 -0.03013 -0.03013 -1.00655 D12 -3.09934 -0.00032 0.00000 -0.03132 -0.03131 -3.13066 D13 -1.12349 0.00019 0.00000 -0.01739 -0.01739 -1.14089 D14 -3.12798 -0.00027 0.00000 -0.02451 -0.02452 3.13069 D15 1.03228 -0.00023 0.00000 -0.02570 -0.02570 1.00658 D16 3.07785 0.00022 0.00000 -0.01854 -0.01854 3.05931 D17 1.07337 -0.00023 0.00000 -0.02566 -0.02566 1.04770 D18 -1.04956 -0.00019 0.00000 -0.02685 -0.02684 -1.07641 D19 -1.11302 0.00002 0.00000 -0.00210 -0.00210 -1.11512 D20 3.05530 0.00013 0.00000 -0.00022 -0.00022 3.05507 D21 0.96737 0.00011 0.00000 -0.00066 -0.00066 0.96671 D22 1.03002 -0.00023 0.00000 -0.00834 -0.00834 1.02169 D23 -1.08484 -0.00013 0.00000 -0.00646 -0.00646 -1.09130 D24 3.11041 -0.00015 0.00000 -0.00690 -0.00690 3.10351 D25 3.06318 -0.00005 0.00000 -0.00539 -0.00539 3.05779 D26 0.94831 0.00006 0.00000 -0.00351 -0.00351 0.94480 D27 -1.13962 0.00003 0.00000 -0.00395 -0.00395 -1.14357 D28 -1.09135 -0.00005 0.00000 -0.00133 -0.00133 -1.09268 D29 3.14015 -0.00023 0.00000 -0.00340 -0.00340 3.13675 D30 1.02648 0.00022 0.00000 0.00038 0.00038 1.02686 D31 0.90501 0.00021 0.00000 0.00184 0.00183 0.90684 D32 -1.16044 -0.00005 0.00000 -0.00261 -0.00261 -1.16306 D33 3.01799 0.00003 0.00000 -0.00030 -0.00032 3.01767 D34 3.04500 -0.00011 0.00000 -0.00573 -0.00573 3.03928 D35 0.97955 -0.00036 0.00000 -0.01018 -0.01017 0.96938 D36 -1.12520 -0.00029 0.00000 -0.00788 -0.00788 -1.13308 D37 -1.19723 0.00028 0.00000 0.00082 0.00082 -1.19640 D38 3.02050 0.00003 0.00000 -0.00363 -0.00362 3.01688 D39 0.91575 0.00010 0.00000 -0.00132 -0.00133 0.91443 D40 -1.11869 0.00000 0.00000 0.00121 0.00120 -1.11748 D41 1.05316 -0.00015 0.00000 -0.00119 -0.00119 1.05197 D42 3.10831 -0.00005 0.00000 0.00044 0.00044 3.10874 D43 0.99301 -0.00012 0.00000 -0.00086 -0.00087 0.99215 D44 -3.11832 -0.00028 0.00000 -0.00326 -0.00327 -3.12159 D45 -1.06318 -0.00017 0.00000 -0.00163 -0.00163 -1.06481 D46 3.03765 0.00035 0.00000 0.00610 0.00611 3.04376 D47 -1.07368 0.00020 0.00000 0.00370 0.00371 -1.06998 D48 0.98146 0.00030 0.00000 0.00534 0.00534 0.98680 D49 -3.12411 -0.00001 0.00000 -0.00121 -0.00121 -3.12531 D50 1.04050 0.00044 0.00000 0.00259 0.00260 1.04310 D51 -1.00257 -0.00046 0.00000 -0.00457 -0.00458 -1.00715 Item Value Threshold Converged? Maximum Force 0.021033 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.121453 0.001800 NO RMS Displacement 0.030358 0.001200 NO Predicted change in Energy=-1.362948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828936 1.933429 0.326740 2 6 0 2.977709 1.036165 -0.273200 3 1 0 2.980326 1.314964 -1.327739 4 1 0 3.958631 0.620248 -0.034356 5 6 0 1.882342 0.017295 0.020650 6 6 0 0.516227 0.640625 -0.262673 7 1 0 0.499062 0.971525 -1.304178 8 1 0 0.432138 1.535232 0.359421 9 6 0 -0.667515 -0.279535 0.008859 10 1 0 -0.588697 -0.688375 1.015604 11 1 0 -0.671417 -1.117308 -0.689875 12 6 0 -1.965794 0.476569 -0.132768 13 1 0 -2.068387 1.270359 0.606820 14 1 0 -2.104313 0.890889 -1.131569 15 6 0 2.110473 -1.256727 -0.784877 16 1 0 2.035567 -1.059938 -1.855217 17 1 0 1.383624 -2.021517 -0.516762 18 1 0 3.108608 -1.652963 -0.587413 19 8 0 1.874857 -0.287882 1.417883 20 1 0 2.716337 -0.687649 1.642047 21 8 0 -3.045036 -0.465824 0.093686 22 8 0 -4.205125 0.117817 -0.033038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089561 0.000000 3 H 1.772772 1.090774 0.000000 4 H 1.769476 1.091898 1.764243 0.000000 5 C 2.159005 1.524557 2.169716 2.162765 0.000000 6 C 2.714290 2.493081 2.767830 3.450027 1.528097 7 H 3.002243 2.685290 2.505029 3.701953 2.139904 8 H 2.429870 2.670058 3.064031 3.664479 2.126498 9 C 4.150111 3.885650 4.199483 4.713035 2.567103 10 H 4.362179 4.165850 4.716200 4.846968 2.755709 11 H 4.753207 4.257603 4.433739 4.988602 2.883376 12 C 5.032198 4.977056 5.157030 5.926984 3.878481 13 H 4.949937 5.127608 5.406848 6.095793 4.185931 14 H 5.248857 5.156050 5.106063 6.167367 4.240778 15 C 3.453835 2.504250 2.768563 2.738979 1.524483 16 H 3.788221 2.789992 2.609781 3.136357 2.168590 17 H 4.294417 3.456855 3.786720 3.720524 2.166629 18 H 3.711617 2.710586 3.061557 2.489157 2.159451 19 O 2.652373 2.414362 3.365950 2.697371 1.430192 20 H 2.934751 2.589985 3.591626 2.462563 1.954846 21 O 6.349352 6.218041 6.441788 7.088533 4.951544 22 O 7.273506 7.245284 7.398656 8.179202 6.088533 6 7 8 9 10 6 C 0.000000 7 H 1.092943 0.000000 8 H 1.092883 1.757785 0.000000 9 C 1.523702 2.156414 2.150700 0.000000 10 H 2.149672 3.052848 2.533201 1.089449 0.000000 11 H 2.164100 2.471965 3.058565 1.090920 1.760536 12 C 2.490827 2.773572 2.667038 1.509066 2.138282 13 H 2.798716 3.214500 2.526655 2.173056 2.488620 14 H 2.772155 2.610337 3.011945 2.175972 3.066190 15 C 2.532639 2.798468 3.452718 3.049940 3.293975 16 H 2.781457 2.606018 3.769683 3.374975 3.907228 17 H 2.811394 3.218816 3.784638 2.741888 2.831159 18 H 3.476556 3.769803 4.269025 4.062136 4.143689 19 O 2.352077 3.299778 2.554511 2.906729 2.528105 20 H 3.198867 4.043441 3.435680 3.779460 3.363879 21 O 3.746174 4.071932 4.020644 2.386317 2.633072 22 O 4.755757 4.947120 4.864904 3.560102 3.850734 11 12 13 14 15 11 H 0.000000 12 C 2.127492 0.000000 13 H 3.055142 1.089778 0.000000 14 H 2.506220 1.090162 1.779687 0.000000 15 C 2.787001 4.477221 5.077977 4.743086 0.000000 16 H 2.947724 4.619369 5.323001 4.633357 1.090855 17 H 2.251835 4.196009 4.900537 4.585390 1.088622 18 H 3.819165 5.521881 6.064098 5.825962 1.091911 19 O 3.407947 4.211828 4.316840 4.870626 2.417918 20 H 4.135136 5.140790 5.272483 5.781297 2.565322 21 O 2.583111 1.450569 2.057057 2.055937 5.289298 22 O 3.800534 2.270078 2.510662 2.493556 6.507027 16 17 18 19 20 16 H 0.000000 17 H 1.772322 0.000000 18 H 1.763638 1.765331 0.000000 19 O 3.366761 2.643794 2.721544 0.000000 20 H 3.582304 2.866318 2.460935 0.958203 0.000000 21 O 5.473913 4.733483 6.304009 5.098089 5.969929 22 O 6.607093 6.003737 7.545441 6.263860 7.166681 21 22 21 O 0.000000 22 O 1.304799 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.826721 -1.925812 0.316935 2 6 0 -2.970627 -1.027906 -0.283232 3 1 0 -2.969535 -1.306246 -1.337895 4 1 0 -3.951456 -0.609531 -0.048333 5 6 0 -1.873851 -0.012026 0.015669 6 6 0 -0.508188 -0.638800 -0.262178 7 1 0 -0.487505 -0.969299 -1.303748 8 1 0 -0.429051 -1.533890 0.359871 9 6 0 0.676799 0.278149 0.014733 10 1 0 0.594813 0.686763 1.021318 11 1 0 0.685828 1.116207 -0.683610 12 6 0 1.973684 -0.481283 -0.121763 13 1 0 2.071093 -1.275654 0.617901 14 1 0 2.115323 -0.895536 -1.120155 15 6 0 -2.095265 1.262932 -0.790251 16 1 0 -2.016371 1.066406 -1.860352 17 1 0 -1.367557 2.025706 -0.518745 18 1 0 -3.093185 1.661689 -0.596814 19 8 0 -1.871448 0.292533 1.413055 20 1 0 -2.712818 0.694400 1.633853 21 8 0 3.054421 0.458191 0.109641 22 8 0 4.213505 -0.128423 -0.012458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1261794 0.5844334 0.5763109 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 476.8764660245 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 = 476.8623476558 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001244 0.000907 0.000685 Ang= -0.19 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) = -462.045545178 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000111411 0.000098037 -0.000072325 2 6 0.000644952 0.000233141 -0.000264413 3 1 0.000158981 0.000064666 0.000082631 4 1 0.000197639 0.000233563 -0.000018670 5 6 -0.000524201 0.000368891 0.002077409 6 6 0.000087679 -0.000471177 -0.000585743 7 1 -0.000157957 0.000256205 0.000045724 8 1 -0.000086317 0.000083541 -0.000070549 9 6 0.000242973 0.001317436 -0.000358527 10 1 -0.000048600 -0.000209539 0.000057808 11 1 -0.000136716 0.000122632 0.000057902 12 6 -0.001082869 -0.003962678 0.001027272 13 1 0.000170416 0.000247627 -0.000043030 14 1 0.000173321 0.000210600 -0.000089914 15 6 0.000244745 -0.000596409 -0.000541001 16 1 -0.000008002 -0.000208385 -0.000020283 17 1 0.000387678 -0.000135048 -0.000087593 18 1 -0.000004217 -0.000176398 -0.000168302 19 8 0.001139236 -0.000067991 -0.001161327 20 1 -0.000351349 -0.000063663 0.000731631 21 8 -0.003056219 0.005707704 -0.001315139 22 8 0.001897416 -0.003052754 0.000716439 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707704 RMS 0.001152119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004732655 RMS 0.000742745 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.36D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5163D-01 Trust test= 9.38D-01 RLast= 1.17D-01 DXMaxT set to 3.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00281 0.00283 0.00287 0.00504 Eigenvalues --- 0.00838 0.01125 0.03308 0.03798 0.04304 Eigenvalues --- 0.04750 0.04933 0.05369 0.05442 0.05461 Eigenvalues --- 0.05507 0.05587 0.05593 0.05831 0.06532 Eigenvalues --- 0.07964 0.08572 0.11303 0.11912 0.12383 Eigenvalues --- 0.13530 0.15970 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16218 0.16537 Eigenvalues --- 0.21770 0.21925 0.22166 0.24739 0.28477 Eigenvalues --- 0.28821 0.28846 0.30013 0.32108 0.33943 Eigenvalues --- 0.33977 0.34047 0.34086 0.34150 0.34169 Eigenvalues --- 0.34214 0.34287 0.34316 0.34323 0.34447 Eigenvalues --- 0.35501 0.36563 0.39245 0.53539 0.57075 RFO step: Lambda=-2.35751435D-04 EMin= 2.32131892D-03 Quartic linear search produced a step of -0.05807. Iteration 1 RMS(Cart)= 0.01765597 RMS(Int)= 0.00015265 Iteration 2 RMS(Cart)= 0.00020022 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00003 0.00052 -0.00122 -0.00070 2.05827 R2 2.06126 -0.00006 0.00053 -0.00149 -0.00096 2.06031 R3 2.06339 0.00008 0.00053 -0.00108 -0.00055 2.06284 R4 2.88100 0.00127 0.00131 0.00088 0.00220 2.88319 R5 2.88769 0.00199 0.00151 0.00285 0.00436 2.89204 R6 2.88085 0.00146 0.00133 0.00144 0.00277 2.88363 R7 2.70267 -0.00040 0.00138 -0.00438 -0.00300 2.69967 R8 2.06536 0.00004 0.00052 -0.00120 -0.00067 2.06469 R9 2.06525 0.00003 0.00052 -0.00119 -0.00067 2.06458 R10 2.87938 0.00121 0.00137 0.00053 0.00190 2.88128 R11 2.05876 0.00013 0.00053 -0.00096 -0.00043 2.05833 R12 2.06154 -0.00013 0.00054 -0.00170 -0.00116 2.06038 R13 2.85172 0.00118 0.00118 0.00071 0.00190 2.85362 R14 2.05938 0.00013 0.00050 -0.00088 -0.00038 2.05901 R15 2.06011 0.00014 0.00050 -0.00086 -0.00036 2.05975 R16 2.74118 -0.00096 0.00153 -0.00628 -0.00474 2.73643 R17 2.06142 -0.00002 0.00053 -0.00137 -0.00084 2.06058 R18 2.05720 -0.00019 0.00047 -0.00168 -0.00121 2.05599 R19 2.06341 0.00003 0.00053 -0.00123 -0.00070 2.06271 R20 1.81074 -0.00011 0.00093 -0.00249 -0.00156 1.80918 R21 2.46571 -0.00312 0.00199 -0.00971 -0.00772 2.45799 A1 1.89882 -0.00017 -0.00017 -0.00078 -0.00095 1.89787 A2 1.89221 -0.00024 -0.00025 -0.00072 -0.00098 1.89123 A3 1.92423 0.00012 0.00013 0.00028 0.00040 1.92463 A4 1.88250 -0.00024 -0.00024 -0.00060 -0.00085 1.88165 A5 1.93787 0.00015 0.00029 0.00015 0.00043 1.93830 A6 1.92701 0.00035 0.00023 0.00161 0.00184 1.92886 A7 1.91131 -0.00008 0.00008 -0.00100 -0.00092 1.91039 A8 1.92746 -0.00027 0.00002 -0.00312 -0.00310 1.92436 A9 1.91205 0.00001 -0.00013 -0.00084 -0.00097 1.91108 A10 1.95704 0.00029 0.00035 0.00161 0.00195 1.95899 A11 1.83744 0.00009 -0.00027 0.00321 0.00294 1.84038 A12 1.91630 -0.00002 -0.00007 0.00039 0.00031 1.91662 A13 1.89043 -0.00036 -0.00005 0.00169 0.00162 1.89206 A14 1.87251 -0.00060 -0.00024 -0.00271 -0.00295 1.86956 A15 1.99891 0.00183 0.00064 0.00748 0.00812 2.00702 A16 1.86857 0.00017 -0.00023 -0.00290 -0.00313 1.86544 A17 1.91820 -0.00057 0.00006 -0.00099 -0.00095 1.91724 A18 1.91041 -0.00056 -0.00024 -0.00323 -0.00346 1.90695 A19 1.91250 -0.00019 -0.00010 0.00032 0.00022 1.91273 A20 1.93093 -0.00022 0.00008 -0.00071 -0.00063 1.93031 A21 1.92737 0.00094 0.00049 0.00336 0.00385 1.93122 A22 1.87963 0.00011 -0.00020 -0.00084 -0.00104 1.87859 A23 1.91452 -0.00033 -0.00010 -0.00110 -0.00120 1.91332 A24 1.89820 -0.00033 -0.00019 -0.00117 -0.00137 1.89683 A25 1.96303 -0.00056 0.00022 -0.00371 -0.00351 1.95952 A26 1.96679 -0.00057 0.00022 -0.00383 -0.00363 1.96315 A27 1.87541 0.00220 0.00014 0.01049 0.01064 1.88605 A28 1.91027 0.00017 -0.00015 -0.00290 -0.00308 1.90720 A29 1.87258 -0.00060 -0.00021 0.00034 0.00013 1.87272 A30 1.87067 -0.00061 -0.00025 0.00031 0.00006 1.87073 A31 1.93630 0.00019 0.00028 0.00065 0.00093 1.93723 A32 1.93591 0.00034 0.00022 0.00150 0.00171 1.93763 A33 1.92250 0.00021 0.00018 0.00049 0.00067 1.92317 A34 1.89921 -0.00022 -0.00018 -0.00029 -0.00047 1.89874 A35 1.88144 -0.00022 -0.00030 -0.00065 -0.00095 1.88049 A36 1.88689 -0.00033 -0.00023 -0.00182 -0.00205 1.88485 A37 1.88912 0.00146 0.00068 0.00687 0.00754 1.89667 A38 1.93450 0.00473 0.00089 0.01560 0.01648 1.95098 D1 1.00845 -0.00006 -0.00016 -0.00724 -0.00741 1.00104 D2 -3.11135 0.00007 0.00035 -0.00802 -0.00767 -3.11901 D3 -0.99854 -0.00012 0.00019 -0.01007 -0.00988 -1.00841 D4 -1.09725 -0.00003 -0.00022 -0.00654 -0.00676 -1.10401 D5 1.06614 0.00010 0.00029 -0.00732 -0.00702 1.05912 D6 -3.10424 -0.00009 0.00014 -0.00937 -0.00923 -3.11347 D7 3.09886 -0.00006 -0.00025 -0.00694 -0.00719 3.09168 D8 -1.02093 0.00007 0.00026 -0.00771 -0.00745 -1.02838 D9 1.09188 -0.00012 0.00011 -0.00976 -0.00965 1.08222 D10 1.00506 -0.00025 0.00134 -0.01455 -0.01322 0.99184 D11 -1.00655 0.00003 0.00175 -0.01063 -0.00888 -1.01543 D12 -3.13066 0.00000 0.00182 -0.00938 -0.00755 -3.13821 D13 -1.14089 -0.00005 0.00101 -0.01095 -0.00994 -1.15083 D14 3.13069 0.00023 0.00142 -0.00702 -0.00560 3.12509 D15 1.00658 0.00020 0.00149 -0.00577 -0.00427 1.00231 D16 3.05931 -0.00024 0.00108 -0.01428 -0.01322 3.04610 D17 1.04770 0.00004 0.00149 -0.01036 -0.00887 1.03883 D18 -1.07641 0.00001 0.00156 -0.00911 -0.00755 -1.08395 D19 -1.11512 -0.00006 0.00012 -0.02101 -0.02089 -1.13601 D20 3.05507 -0.00014 0.00001 -0.02210 -0.02208 3.03299 D21 0.96671 -0.00008 0.00004 -0.02110 -0.02106 0.94565 D22 1.02169 -0.00015 0.00048 -0.02342 -0.02293 0.99876 D23 -1.09130 -0.00023 0.00038 -0.02450 -0.02413 -1.11543 D24 3.10351 -0.00017 0.00040 -0.02350 -0.02310 3.08041 D25 3.05779 0.00012 0.00031 -0.01821 -0.01790 3.03989 D26 0.94480 0.00004 0.00020 -0.01930 -0.01910 0.92570 D27 -1.14357 0.00010 0.00023 -0.01830 -0.01807 -1.16164 D28 -1.09268 0.00007 0.00008 -0.00091 -0.00084 -1.09352 D29 3.13675 0.00012 0.00020 -0.00108 -0.00088 3.13587 D30 1.02686 -0.00027 -0.00002 -0.00507 -0.00509 1.02177 D31 0.90684 -0.00024 -0.00011 -0.02309 -0.02320 0.88364 D32 -1.16306 -0.00012 0.00015 -0.02183 -0.02168 -1.18474 D33 3.01767 -0.00018 0.00002 -0.02210 -0.02209 2.99559 D34 3.03928 0.00017 0.00033 -0.01629 -0.01596 3.02332 D35 0.96938 0.00028 0.00059 -0.01503 -0.01444 0.95494 D36 -1.13308 0.00023 0.00046 -0.01530 -0.01484 -1.14792 D37 -1.19640 -0.00029 -0.00005 -0.02228 -0.02233 -1.21873 D38 3.01688 -0.00017 0.00021 -0.02102 -0.02081 2.99607 D39 0.91443 -0.00023 0.00008 -0.02130 -0.02121 0.89321 D40 -1.11748 0.00032 -0.00007 0.00541 0.00534 -1.11215 D41 1.05197 -0.00034 0.00007 -0.00440 -0.00433 1.04764 D42 3.10874 -0.00002 -0.00003 0.00047 0.00045 3.10919 D43 0.99215 0.00047 0.00005 0.00726 0.00730 0.99945 D44 -3.12159 -0.00019 0.00019 -0.00256 -0.00236 -3.12395 D45 -1.06481 0.00013 0.00009 0.00232 0.00241 -1.06240 D46 3.04376 0.00022 -0.00035 0.00494 0.00458 3.04834 D47 -1.06998 -0.00044 -0.00022 -0.00488 -0.00508 -1.07506 D48 0.98680 -0.00011 -0.00031 0.00000 -0.00031 0.98649 D49 -3.12531 -0.00001 0.00007 -0.00199 -0.00192 -3.12723 D50 1.04310 -0.00023 -0.00015 -0.00359 -0.00375 1.03935 D51 -1.00715 0.00019 0.00027 -0.00055 -0.00027 -1.00742 Item Value Threshold Converged? Maximum Force 0.004733 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.060628 0.001800 NO RMS Displacement 0.017614 0.001200 NO Predicted change in Energy=-1.224542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.819888 1.940050 0.313553 2 6 0 2.977334 1.037129 -0.274905 3 1 0 2.985917 1.304870 -1.331751 4 1 0 3.959362 0.630976 -0.025373 5 6 0 1.884543 0.014862 0.022745 6 6 0 0.515148 0.633240 -0.267940 7 1 0 0.502597 0.970834 -1.306986 8 1 0 0.425996 1.525234 0.356574 9 6 0 -0.674440 -0.284177 -0.007246 10 1 0 -0.593070 -0.713106 0.990654 11 1 0 -0.686943 -1.108291 -0.721002 12 6 0 -1.971900 0.479087 -0.126968 13 1 0 -2.061665 1.261607 0.625885 14 1 0 -2.109487 0.914515 -1.116672 15 6 0 2.123363 -1.262079 -0.777822 16 1 0 2.030033 -1.075409 -1.848075 17 1 0 1.415707 -2.038381 -0.494472 18 1 0 3.130507 -1.640001 -0.592634 19 8 0 1.878471 -0.283482 1.419838 20 1 0 2.718287 -0.680076 1.652199 21 8 0 -3.061193 -0.450823 0.086533 22 8 0 -4.219900 0.130821 -0.018092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089191 0.000000 3 H 1.771453 1.090267 0.000000 4 H 1.768318 1.091607 1.763052 0.000000 5 C 2.160044 1.525719 2.170669 2.164898 0.000000 6 C 2.712510 2.495102 2.772630 3.452746 1.530403 7 H 2.989208 2.682147 2.505808 3.702332 2.142859 8 H 2.429947 2.673264 3.074443 3.664732 2.126035 9 C 4.154567 3.892679 4.204473 4.723341 2.576571 10 H 4.375612 4.172858 4.719633 4.854225 2.757780 11 H 4.760310 4.269515 4.436920 5.009700 2.902959 12 C 5.028887 4.982792 5.168498 5.934076 3.887168 13 H 4.938360 5.123800 5.414083 6.088892 4.182190 14 H 5.234119 5.157457 5.114858 6.172703 4.249697 15 C 3.453965 2.503708 2.764067 2.742395 1.525949 16 H 3.793350 2.799119 2.616493 3.155361 2.170213 17 H 4.295642 3.456248 3.787336 3.716947 2.168669 18 H 3.705998 2.700267 3.039649 2.483168 2.160946 19 O 2.655979 2.413228 3.364601 2.693506 1.428606 20 H 2.944037 2.594153 3.593827 2.464421 1.957853 21 O 6.352553 6.229643 6.454574 7.104295 4.968022 22 O 7.276120 7.258618 7.418078 8.194543 6.105681 6 7 8 9 10 6 C 0.000000 7 H 1.092586 0.000000 8 H 1.092529 1.755180 0.000000 9 C 1.524708 2.156338 2.148788 0.000000 10 H 2.150547 3.052096 2.539826 1.089222 0.000000 11 H 2.164074 2.465998 3.055365 1.090306 1.759191 12 C 2.495806 2.785210 2.660477 1.510070 2.138125 13 H 2.798881 3.224279 2.516045 2.171335 2.487834 14 H 2.772755 2.619613 2.995347 2.174178 3.064228 15 C 2.537433 2.809413 3.455000 3.062316 3.287535 16 H 2.776902 2.610163 3.767858 3.365839 3.882050 17 H 2.828406 3.247973 3.795149 2.771883 2.827921 18 H 3.480395 3.772621 4.270139 4.081490 4.151019 19 O 2.355339 3.301804 2.551797 2.924709 2.545052 20 H 3.203991 4.048650 3.434623 3.797511 3.376954 21 O 3.753806 4.082108 4.017239 2.394401 2.641564 22 O 4.768179 4.966774 4.865091 3.569682 3.857937 11 12 13 14 15 11 H 0.000000 12 C 2.126914 0.000000 13 H 3.052930 1.089579 0.000000 14 H 2.504383 1.089973 1.777432 0.000000 15 C 2.815084 4.497383 5.084668 4.771730 0.000000 16 H 2.941655 4.625380 5.322041 4.650847 1.090412 17 H 2.310307 4.236578 4.923133 4.640444 1.087983 18 H 3.856438 5.544541 6.071472 5.853008 1.091539 19 O 3.441636 4.218943 4.306081 4.875745 2.418126 20 H 4.172654 5.148491 5.260361 5.789367 2.568592 21 O 2.592575 1.448059 2.054841 2.053678 5.318352 22 O 3.809366 2.277421 2.520191 2.504975 6.538681 16 17 18 19 20 16 H 0.000000 17 H 1.771144 0.000000 18 H 1.762367 1.763202 0.000000 19 O 3.365914 2.637878 2.730894 0.000000 20 H 3.589137 2.854803 2.476017 0.957377 0.000000 21 O 5.482098 4.785452 6.341338 5.119179 5.992184 22 O 6.623103 6.057429 7.582506 6.279285 7.182330 21 22 21 O 0.000000 22 O 1.300714 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.815066 -1.940292 0.288003 2 6 0 -2.970387 -1.031879 -0.292514 3 1 0 -2.975267 -1.289698 -1.351847 4 1 0 -3.953261 -0.627991 -0.042640 5 6 0 -1.878588 -0.012549 0.018549 6 6 0 -0.508216 -0.628302 -0.273103 7 1 0 -0.492030 -0.956141 -1.315218 8 1 0 -0.421314 -1.526120 0.343330 9 6 0 0.680503 0.286520 0.000364 10 1 0 0.595649 0.706081 1.001950 11 1 0 0.695566 1.117288 -0.705585 12 6 0 1.978331 -0.475710 -0.121945 13 1 0 2.065399 -1.265262 0.623849 14 1 0 2.119372 -0.901852 -1.115198 15 6 0 -2.114513 1.271864 -0.770844 16 1 0 -2.017430 1.095228 -1.842466 17 1 0 -1.407812 2.045409 -0.477741 18 1 0 -3.122280 1.648127 -0.585665 19 8 0 -1.877412 0.272682 1.418391 20 1 0 -2.718017 0.667158 1.651505 21 8 0 3.066922 0.452056 0.104096 22 8 0 4.225954 -0.128689 -0.001902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1278219 0.5810877 0.5730421 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 476.3302949058 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 = 476.3161822545 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004992 -0.000137 -0.000571 Ang= -0.58 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) = -462.045652268 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027703 0.000305996 0.000124007 2 6 0.000013741 0.000312123 -0.000269959 3 1 0.000086268 0.000117306 -0.000275032 4 1 0.000170111 -0.000088025 0.000096762 5 6 -0.000074104 -0.000170902 0.000855307 6 6 -0.000111681 0.000023768 0.000035105 7 1 0.000086133 0.000063992 -0.000202213 8 1 0.000067912 0.000359735 0.000175721 9 6 0.000048720 -0.000186327 -0.000017839 10 1 0.000058109 -0.000239900 0.000353887 11 1 0.000148388 -0.000458763 -0.000224436 12 6 -0.000911861 -0.000479803 0.000197879 13 1 0.000061282 0.000476639 0.000202081 14 1 0.000040777 0.000374621 -0.000398040 15 6 -0.000022242 -0.000074952 -0.000328802 16 1 -0.000022219 -0.000045584 -0.000279900 17 1 -0.000430985 -0.000200761 0.000089457 18 1 0.000252417 -0.000135622 0.000021864 19 8 -0.000733209 0.000359904 -0.000343345 20 1 0.000461772 -0.000315580 0.000227995 21 8 0.000231771 -0.000019918 -0.000036128 22 8 0.000551194 0.000022053 -0.000004369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911861 RMS 0.000291855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801864 RMS 0.000238706 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-04 DEPred=-1.22D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.9138D-01 2.9884D-01 Trust test= 8.75D-01 RLast= 9.96D-02 DXMaxT set to 3.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00280 0.00285 0.00297 0.00504 Eigenvalues --- 0.00838 0.01123 0.03285 0.03776 0.04284 Eigenvalues --- 0.04761 0.04916 0.05302 0.05321 0.05454 Eigenvalues --- 0.05503 0.05575 0.05585 0.06085 0.06516 Eigenvalues --- 0.08012 0.08676 0.11312 0.11930 0.12436 Eigenvalues --- 0.13578 0.15750 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16170 0.16537 Eigenvalues --- 0.21688 0.21914 0.23087 0.26281 0.28716 Eigenvalues --- 0.28819 0.29282 0.30136 0.31528 0.33952 Eigenvalues --- 0.33974 0.34048 0.34089 0.34160 0.34168 Eigenvalues --- 0.34233 0.34289 0.34322 0.34331 0.34436 Eigenvalues --- 0.35625 0.37658 0.39376 0.53812 0.55137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18049268D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89215 0.10785 Iteration 1 RMS(Cart)= 0.00733619 RMS(Int)= 0.00001944 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 0.00032 0.00008 0.00068 0.00075 2.05903 R2 2.06031 0.00030 0.00010 0.00057 0.00067 2.06098 R3 2.06284 0.00021 0.00006 0.00043 0.00049 2.06333 R4 2.88319 0.00071 -0.00024 0.00268 0.00244 2.88563 R5 2.89204 -0.00028 -0.00047 0.00009 -0.00038 2.89167 R6 2.88363 0.00061 -0.00030 0.00249 0.00220 2.88582 R7 2.69967 -0.00012 0.00032 -0.00088 -0.00056 2.69911 R8 2.06469 0.00021 0.00007 0.00042 0.00049 2.06518 R9 2.06458 0.00039 0.00007 0.00088 0.00095 2.06553 R10 2.88128 0.00014 -0.00021 0.00087 0.00067 2.88195 R11 2.05833 0.00042 0.00005 0.00101 0.00105 2.05939 R12 2.06038 0.00049 0.00013 0.00104 0.00116 2.06154 R13 2.85362 0.00022 -0.00020 0.00106 0.00086 2.85448 R14 2.05901 0.00048 0.00004 0.00116 0.00120 2.06021 R15 2.05975 0.00051 0.00004 0.00124 0.00128 2.06103 R16 2.73643 -0.00060 0.00051 -0.00243 -0.00192 2.73452 R17 2.06058 0.00027 0.00009 0.00053 0.00062 2.06120 R18 2.05599 0.00045 0.00013 0.00090 0.00103 2.05702 R19 2.06271 0.00028 0.00008 0.00060 0.00067 2.06338 R20 1.80918 0.00059 0.00017 0.00065 0.00082 1.81000 R21 2.45799 -0.00048 0.00083 -0.00231 -0.00148 2.45652 A1 1.89787 -0.00010 0.00010 -0.00049 -0.00039 1.89748 A2 1.89123 -0.00004 0.00011 -0.00066 -0.00056 1.89068 A3 1.92463 0.00012 -0.00004 0.00081 0.00076 1.92540 A4 1.88165 -0.00002 0.00009 -0.00038 -0.00029 1.88137 A5 1.93830 0.00013 -0.00005 0.00093 0.00088 1.93918 A6 1.92886 -0.00010 -0.00020 -0.00028 -0.00048 1.92838 A7 1.91039 0.00009 0.00010 -0.00002 0.00008 1.91047 A8 1.92436 0.00015 0.00033 0.00101 0.00134 1.92570 A9 1.91108 0.00007 0.00010 0.00195 0.00205 1.91313 A10 1.95899 -0.00030 -0.00021 -0.00254 -0.00275 1.95624 A11 1.84038 -0.00011 -0.00032 -0.00130 -0.00162 1.83876 A12 1.91662 0.00010 -0.00003 0.00091 0.00087 1.91749 A13 1.89206 0.00018 -0.00017 -0.00017 -0.00034 1.89171 A14 1.86956 0.00020 0.00032 0.00032 0.00064 1.87020 A15 2.00702 -0.00080 -0.00088 -0.00175 -0.00263 2.00440 A16 1.86544 -0.00013 0.00034 -0.00024 0.00009 1.86554 A17 1.91724 0.00025 0.00010 0.00028 0.00038 1.91762 A18 1.90695 0.00033 0.00037 0.00165 0.00202 1.90897 A19 1.91273 0.00009 -0.00002 0.00023 0.00021 1.91293 A20 1.93031 0.00000 0.00007 -0.00049 -0.00043 1.92988 A21 1.93122 -0.00027 -0.00042 -0.00012 -0.00054 1.93069 A22 1.87859 -0.00010 0.00011 -0.00105 -0.00094 1.87766 A23 1.91332 0.00009 0.00013 0.00025 0.00038 1.91370 A24 1.89683 0.00020 0.00015 0.00116 0.00131 1.89814 A25 1.95952 0.00006 0.00038 -0.00080 -0.00042 1.95910 A26 1.96315 0.00006 0.00039 -0.00084 -0.00045 1.96270 A27 1.88605 -0.00045 -0.00115 0.00075 -0.00040 1.88565 A28 1.90720 -0.00013 0.00033 -0.00187 -0.00154 1.90566 A29 1.87272 0.00025 -0.00001 0.00164 0.00163 1.87435 A30 1.87073 0.00023 -0.00001 0.00141 0.00141 1.87214 A31 1.93723 0.00014 -0.00010 0.00086 0.00076 1.93798 A32 1.93763 -0.00021 -0.00018 -0.00101 -0.00119 1.93644 A33 1.92317 0.00010 -0.00007 0.00101 0.00094 1.92411 A34 1.89874 -0.00003 0.00005 -0.00084 -0.00079 1.89795 A35 1.88049 -0.00007 0.00010 -0.00018 -0.00008 1.88041 A36 1.88485 0.00008 0.00022 0.00014 0.00037 1.88521 A37 1.89667 0.00019 -0.00081 0.00267 0.00186 1.89852 A38 1.95098 -0.00067 -0.00178 0.00122 -0.00056 1.95043 D1 1.00104 0.00007 0.00080 -0.00552 -0.00472 0.99632 D2 -3.11901 -0.00015 0.00083 -0.00806 -0.00723 -3.12625 D3 -1.00841 0.00011 0.00107 -0.00504 -0.00397 -1.01238 D4 -1.10401 0.00002 0.00073 -0.00606 -0.00533 -1.10934 D5 1.05912 -0.00019 0.00076 -0.00859 -0.00784 1.05128 D6 -3.11347 0.00007 0.00100 -0.00557 -0.00457 -3.11804 D7 3.09168 0.00003 0.00078 -0.00601 -0.00523 3.08645 D8 -1.02838 -0.00018 0.00080 -0.00854 -0.00774 -1.03612 D9 1.08222 0.00008 0.00104 -0.00552 -0.00448 1.07775 D10 0.99184 0.00002 0.00143 -0.01011 -0.00869 0.98315 D11 -1.01543 -0.00002 0.00096 -0.00991 -0.00895 -1.02438 D12 -3.13821 -0.00008 0.00081 -0.01112 -0.01030 3.13467 D13 -1.15083 -0.00003 0.00107 -0.00965 -0.00858 -1.15941 D14 3.12509 -0.00007 0.00060 -0.00945 -0.00885 3.11625 D15 1.00231 -0.00013 0.00046 -0.01066 -0.01020 0.99211 D16 3.04610 0.00008 0.00143 -0.00855 -0.00713 3.03897 D17 1.03883 0.00005 0.00096 -0.00835 -0.00739 1.03144 D18 -1.08395 -0.00001 0.00081 -0.00955 -0.00874 -1.09269 D19 -1.13601 0.00005 0.00225 0.00504 0.00730 -1.12871 D20 3.03299 0.00014 0.00238 0.00621 0.00860 3.04159 D21 0.94565 0.00011 0.00227 0.00602 0.00829 0.95394 D22 0.99876 0.00007 0.00247 0.00397 0.00645 1.00520 D23 -1.11543 0.00016 0.00260 0.00515 0.00775 -1.10768 D24 3.08041 0.00013 0.00249 0.00495 0.00744 3.08785 D25 3.03989 -0.00019 0.00193 0.00139 0.00332 3.04321 D26 0.92570 -0.00010 0.00206 0.00256 0.00462 0.93033 D27 -1.16164 -0.00012 0.00195 0.00237 0.00432 -1.15732 D28 -1.09352 -0.00011 0.00009 -0.00457 -0.00448 -1.09800 D29 3.13587 -0.00019 0.00009 -0.00480 -0.00471 3.13116 D30 1.02177 0.00018 0.00055 -0.00151 -0.00095 1.02081 D31 0.88364 0.00002 0.00250 -0.00176 0.00074 0.88438 D32 -1.18474 0.00009 0.00234 -0.00032 0.00202 -1.18272 D33 2.99559 0.00002 0.00238 -0.00137 0.00101 2.99660 D34 3.02332 -0.00012 0.00172 -0.00304 -0.00132 3.02200 D35 0.95494 -0.00005 0.00156 -0.00160 -0.00004 0.95490 D36 -1.14792 -0.00012 0.00160 -0.00265 -0.00105 -1.14897 D37 -1.21873 0.00006 0.00241 -0.00221 0.00019 -1.21854 D38 2.99607 0.00013 0.00224 -0.00077 0.00148 2.99755 D39 0.89321 0.00005 0.00229 -0.00182 0.00047 0.89368 D40 -1.11215 0.00002 -0.00058 0.00077 0.00019 -1.11195 D41 1.04764 -0.00006 0.00047 -0.00298 -0.00252 1.04513 D42 3.10919 -0.00003 -0.00005 -0.00126 -0.00131 3.10789 D43 0.99945 0.00002 -0.00079 0.00115 0.00036 0.99981 D44 -3.12395 -0.00006 0.00025 -0.00260 -0.00235 -3.12630 D45 -1.06240 -0.00003 -0.00026 -0.00088 -0.00114 -1.06354 D46 3.04834 0.00007 -0.00049 0.00070 0.00021 3.04855 D47 -1.07506 -0.00002 0.00055 -0.00305 -0.00250 -1.07756 D48 0.98649 0.00002 0.00003 -0.00132 -0.00129 0.98520 D49 -3.12723 -0.00001 0.00021 -0.00105 -0.00085 -3.12808 D50 1.03935 0.00004 0.00040 -0.00145 -0.00105 1.03830 D51 -1.00742 -0.00005 0.00003 -0.00083 -0.00081 -1.00823 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.028938 0.001800 NO RMS Displacement 0.007339 0.001200 NO Predicted change in Energy=-1.389179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.823720 1.945367 0.303351 2 6 0 2.979825 1.037979 -0.279300 3 1 0 2.990071 1.299349 -1.338092 4 1 0 3.961364 0.632094 -0.026290 5 6 0 1.885050 0.017771 0.024686 6 6 0 0.516109 0.637729 -0.263716 7 1 0 0.504574 0.980394 -1.301385 8 1 0 0.425953 1.527032 0.365357 9 6 0 -0.671448 -0.284613 -0.009138 10 1 0 -0.589865 -0.719291 0.986863 11 1 0 -0.680001 -1.105719 -0.727344 12 6 0 -1.970893 0.476586 -0.126195 13 1 0 -2.062810 1.255271 0.631279 14 1 0 -2.106870 0.919261 -1.113647 15 6 0 2.115651 -1.262369 -0.775396 16 1 0 2.024908 -1.076487 -1.846343 17 1 0 1.400394 -2.032496 -0.492200 18 1 0 3.119637 -1.648884 -0.588710 19 8 0 1.879591 -0.277630 1.422104 20 1 0 2.717101 -0.679473 1.655557 21 8 0 -3.057206 -0.457043 0.079223 22 8 0 -4.216301 0.122571 -0.022619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089590 0.000000 3 H 1.771820 1.090623 0.000000 4 H 1.768498 1.091868 1.763367 0.000000 5 C 2.162032 1.527011 2.172711 2.165888 0.000000 6 C 2.712296 2.496064 2.777141 3.453431 1.530204 7 H 2.980736 2.678589 2.506147 3.700888 2.142620 8 H 2.434776 2.678995 3.086790 3.667892 2.126708 9 C 4.157722 3.892817 4.204969 4.722668 2.574541 10 H 4.384080 4.175387 4.721892 4.854525 2.755767 11 H 4.758941 4.265033 4.430213 5.005371 2.899529 12 C 5.032906 4.984798 5.172697 5.935136 3.886074 13 H 4.945902 5.128795 5.423280 6.091914 4.181502 14 H 5.231777 5.156034 5.116018 6.171569 4.247812 15 C 3.457547 2.506892 2.764712 2.748965 1.527111 16 H 3.793533 2.799724 2.614279 3.159384 2.172030 17 H 4.299088 3.459443 3.787320 3.725008 2.169253 18 H 3.715102 2.708230 3.044739 2.495532 2.162915 19 O 2.661711 2.415805 3.367299 2.694294 1.428309 20 H 2.954592 2.600449 3.598913 2.469212 1.959132 21 O 6.356657 6.229716 6.454707 7.103357 4.965311 22 O 7.279474 7.258656 7.419371 8.193524 6.102435 6 7 8 9 10 6 C 0.000000 7 H 1.092844 0.000000 8 H 1.093032 1.755853 0.000000 9 C 1.525062 2.157121 2.150952 0.000000 10 H 2.151425 3.053327 2.542464 1.089780 0.000000 11 H 2.164542 2.466700 3.057533 1.090921 1.759533 12 C 2.496008 2.786186 2.662693 1.510524 2.139218 13 H 2.798785 3.225245 2.517640 2.171927 2.488956 14 H 2.771581 2.618897 2.995334 2.174785 3.065664 15 C 2.535887 2.811088 3.455019 3.051405 3.274189 16 H 2.778439 2.615178 3.771815 3.357487 3.871910 17 H 2.822104 3.245733 3.788823 2.753357 2.805935 18 H 3.480313 3.776183 4.272308 4.070561 4.136059 19 O 2.353499 3.300104 2.546878 2.925116 2.546118 20 H 3.203591 4.048943 3.432585 3.795970 3.374132 21 O 3.752960 4.081492 4.018809 2.393613 2.642036 22 O 4.766469 4.965659 4.865549 3.568188 3.857308 11 12 13 14 15 11 H 0.000000 12 C 2.128725 0.000000 13 H 3.054880 1.090214 0.000000 14 H 2.507136 1.090648 1.777529 0.000000 15 C 2.800449 4.488348 5.077084 4.764829 0.000000 16 H 2.927378 4.619239 5.318378 4.646659 1.090740 17 H 2.289596 4.218415 4.905650 4.626010 1.088526 18 H 3.840768 5.535796 6.064672 5.846991 1.091895 19 O 3.443453 4.218092 4.303222 4.873854 2.419595 20 H 4.171355 5.146688 5.257370 5.787498 2.571196 21 O 2.592766 1.447043 2.055629 2.054334 5.304467 22 O 3.809299 2.275503 2.519547 2.504947 6.525209 16 17 18 19 20 16 H 0.000000 17 H 1.771348 0.000000 18 H 1.762870 1.764163 0.000000 19 O 3.367794 2.640785 2.731560 0.000000 20 H 3.591665 2.859589 2.477605 0.957810 0.000000 21 O 5.469862 4.762224 6.326137 5.119325 5.989735 22 O 6.611838 6.034243 7.567992 6.277523 7.178553 21 22 21 O 0.000000 22 O 1.299933 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.821854 -1.941542 0.270568 2 6 0 -2.973640 -1.026873 -0.301749 3 1 0 -2.979665 -1.275404 -1.363660 4 1 0 -3.955525 -0.622163 -0.048200 5 6 0 -1.878298 -0.012553 0.019405 6 6 0 -0.509263 -0.631648 -0.270406 7 1 0 -0.493756 -0.961765 -1.312083 8 1 0 -0.423598 -1.528664 0.348256 9 6 0 0.678895 0.285231 0.000571 10 1 0 0.593701 0.707995 1.001387 11 1 0 0.692205 1.114942 -0.707604 12 6 0 1.977402 -0.477030 -0.119925 13 1 0 2.064467 -1.264993 0.628473 14 1 0 2.116937 -0.908000 -1.112048 15 6 0 -2.102903 1.277614 -0.766147 16 1 0 -2.007742 1.104515 -1.838851 17 1 0 -1.387455 2.042864 -0.470488 18 1 0 -3.106976 1.663801 -0.579250 19 8 0 -1.878504 0.265923 1.420305 20 1 0 -2.716282 0.666547 1.654888 21 8 0 3.064558 0.451927 0.101584 22 8 0 4.222994 -0.128673 -0.002124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1233025 0.5818127 0.5737122 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 476.3932067339 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 = 476.3790871005 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.37D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001709 0.000179 0.000427 Ang= -0.20 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) = -462.045664249 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013217 0.000040015 0.000048837 2 6 -0.000049310 -0.000097824 0.000003510 3 1 -0.000040384 -0.000024105 -0.000033783 4 1 0.000036188 -0.000046029 0.000046428 5 6 0.000032201 -0.000081016 0.000200273 6 6 -0.000152536 0.000043353 -0.000090075 7 1 -0.000022206 0.000002625 -0.000051107 8 1 0.000026015 0.000019449 0.000019687 9 6 -0.000071653 -0.000016391 0.000028001 10 1 0.000014005 -0.000023155 0.000064630 11 1 -0.000024137 -0.000003242 -0.000028880 12 6 -0.000211581 -0.000082247 0.000042209 13 1 0.000011125 0.000088119 0.000025761 14 1 0.000016627 0.000085851 -0.000069163 15 6 0.000138292 0.000019802 0.000001752 16 1 -0.000021658 0.000035257 -0.000034109 17 1 0.000008066 -0.000014000 0.000048092 18 1 0.000062101 0.000007698 0.000009488 19 8 -0.000099486 0.000182654 -0.000203253 20 1 0.000114988 -0.000113912 -0.000021961 21 8 0.000572264 -0.000293611 0.000035723 22 8 -0.000325704 0.000270708 -0.000042058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572264 RMS 0.000118946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414785 RMS 0.000074509 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-05 DEPred=-1.39D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.9138D-01 1.1883D-01 Trust test= 8.62D-01 RLast= 3.96D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00270 0.00285 0.00322 0.00502 Eigenvalues --- 0.00836 0.01089 0.03329 0.03776 0.04317 Eigenvalues --- 0.04763 0.04928 0.05228 0.05301 0.05458 Eigenvalues --- 0.05495 0.05573 0.05578 0.06329 0.06728 Eigenvalues --- 0.08019 0.08645 0.11278 0.11927 0.12401 Eigenvalues --- 0.13578 0.15771 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.16322 0.16715 Eigenvalues --- 0.21856 0.22145 0.23357 0.26418 0.28175 Eigenvalues --- 0.28781 0.29319 0.30423 0.30842 0.33756 Eigenvalues --- 0.33970 0.33983 0.34049 0.34138 0.34169 Eigenvalues --- 0.34234 0.34289 0.34301 0.34322 0.34345 Eigenvalues --- 0.34799 0.36947 0.39415 0.53793 0.57462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.21005347D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85525 0.12677 0.01798 Iteration 1 RMS(Cart)= 0.00419600 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00006 -0.00010 0.00035 0.00025 2.05928 R2 2.06098 0.00003 -0.00008 0.00023 0.00015 2.06113 R3 2.06333 0.00006 -0.00006 0.00027 0.00021 2.06354 R4 2.88563 -0.00015 -0.00039 0.00026 -0.00013 2.88550 R5 2.89167 0.00020 -0.00002 0.00052 0.00049 2.89216 R6 2.88582 -0.00002 -0.00037 0.00056 0.00019 2.88602 R7 2.69911 -0.00023 0.00014 -0.00073 -0.00060 2.69851 R8 2.06518 0.00005 -0.00006 0.00024 0.00018 2.06536 R9 2.06553 0.00003 -0.00013 0.00032 0.00019 2.06572 R10 2.88195 0.00001 -0.00013 0.00021 0.00008 2.88203 R11 2.05939 0.00007 -0.00014 0.00045 0.00031 2.05969 R12 2.06154 0.00002 -0.00015 0.00036 0.00021 2.06175 R13 2.85448 -0.00002 -0.00016 0.00020 0.00004 2.85451 R14 2.06021 0.00008 -0.00017 0.00053 0.00036 2.06056 R15 2.06103 0.00010 -0.00018 0.00059 0.00041 2.06143 R16 2.73452 -0.00017 0.00036 -0.00104 -0.00068 2.73384 R17 2.06120 0.00004 -0.00007 0.00026 0.00018 2.06138 R18 2.05702 0.00002 -0.00013 0.00031 0.00018 2.05720 R19 2.06338 0.00006 -0.00008 0.00031 0.00023 2.06361 R20 1.81000 0.00014 -0.00009 0.00042 0.00033 1.81033 R21 2.45652 0.00041 0.00035 0.00001 0.00037 2.45688 A1 1.89748 0.00004 0.00007 0.00012 0.00020 1.89768 A2 1.89068 0.00002 0.00010 -0.00014 -0.00004 1.89064 A3 1.92540 0.00000 -0.00012 0.00020 0.00008 1.92548 A4 1.88137 0.00005 0.00006 0.00021 0.00027 1.88163 A5 1.93918 -0.00006 -0.00014 -0.00002 -0.00016 1.93903 A6 1.92838 -0.00004 0.00004 -0.00037 -0.00033 1.92805 A7 1.91047 -0.00001 0.00000 -0.00001 -0.00001 1.91047 A8 1.92570 -0.00011 -0.00014 -0.00043 -0.00057 1.92513 A9 1.91313 0.00002 -0.00028 0.00014 -0.00013 1.91299 A10 1.95624 0.00014 0.00036 0.00034 0.00070 1.95694 A11 1.83876 -0.00002 0.00018 -0.00022 -0.00003 1.83873 A12 1.91749 0.00000 -0.00013 0.00019 0.00006 1.91755 A13 1.89171 0.00000 0.00002 0.00037 0.00039 1.89211 A14 1.87020 -0.00007 -0.00004 -0.00059 -0.00063 1.86957 A15 2.00440 0.00011 0.00023 -0.00019 0.00005 2.00444 A16 1.86554 0.00002 0.00004 -0.00003 0.00002 1.86555 A17 1.91762 -0.00003 -0.00004 0.00033 0.00029 1.91791 A18 1.90897 -0.00003 -0.00023 0.00008 -0.00015 1.90882 A19 1.91293 0.00002 -0.00003 0.00012 0.00009 1.91302 A20 1.92988 0.00002 0.00007 -0.00002 0.00005 1.92993 A21 1.93069 -0.00007 0.00001 -0.00042 -0.00041 1.93027 A22 1.87766 0.00000 0.00015 -0.00011 0.00004 1.87770 A23 1.91370 0.00002 -0.00003 0.00010 0.00007 1.91377 A24 1.89814 0.00001 -0.00016 0.00035 0.00018 1.89832 A25 1.95910 0.00003 0.00012 -0.00014 -0.00001 1.95909 A26 1.96270 0.00003 0.00013 -0.00013 0.00000 1.96271 A27 1.88565 -0.00016 -0.00013 -0.00055 -0.00069 1.88496 A28 1.90566 -0.00004 0.00028 -0.00074 -0.00046 1.90520 A29 1.87435 0.00007 -0.00024 0.00086 0.00062 1.87496 A30 1.87214 0.00008 -0.00020 0.00081 0.00060 1.87275 A31 1.93798 -0.00004 -0.00013 0.00006 -0.00007 1.93791 A32 1.93644 -0.00001 0.00014 -0.00037 -0.00023 1.93621 A33 1.92411 -0.00002 -0.00015 0.00010 -0.00004 1.92406 A34 1.89795 0.00003 0.00012 0.00003 0.00015 1.89810 A35 1.88041 0.00003 0.00003 0.00007 0.00010 1.88052 A36 1.88521 0.00001 -0.00002 0.00012 0.00010 1.88531 A37 1.89852 -0.00009 -0.00040 0.00016 -0.00024 1.89828 A38 1.95043 -0.00024 -0.00022 -0.00077 -0.00099 1.94944 D1 0.99632 -0.00004 0.00082 -0.00202 -0.00121 0.99511 D2 -3.12625 0.00006 0.00118 -0.00189 -0.00071 -3.12695 D3 -1.01238 -0.00001 0.00075 -0.00184 -0.00109 -1.01347 D4 -1.10934 -0.00004 0.00089 -0.00230 -0.00140 -1.11074 D5 1.05128 0.00005 0.00126 -0.00217 -0.00090 1.05037 D6 -3.11804 -0.00002 0.00083 -0.00211 -0.00128 -3.11932 D7 3.08645 -0.00004 0.00089 -0.00231 -0.00142 3.08503 D8 -1.03612 0.00005 0.00125 -0.00217 -0.00092 -1.03704 D9 1.07775 -0.00002 0.00082 -0.00212 -0.00130 1.07645 D10 0.98315 -0.00001 0.00150 0.00400 0.00549 0.98864 D11 -1.02438 0.00000 0.00146 0.00414 0.00560 -1.01878 D12 3.13467 0.00002 0.00163 0.00458 0.00621 3.14088 D13 -1.15941 0.00004 0.00142 0.00432 0.00574 -1.15367 D14 3.11625 0.00005 0.00138 0.00447 0.00585 3.12210 D15 0.99211 0.00007 0.00155 0.00491 0.00646 0.99858 D16 3.03897 -0.00002 0.00127 0.00404 0.00531 3.04428 D17 1.03144 0.00000 0.00123 0.00419 0.00542 1.03686 D18 -1.09269 0.00002 0.00140 0.00463 0.00603 -1.08666 D19 -1.12871 -0.00003 -0.00068 -0.00330 -0.00398 -1.13269 D20 3.04159 -0.00004 -0.00085 -0.00312 -0.00397 3.03762 D21 0.95394 -0.00003 -0.00082 -0.00310 -0.00392 0.95002 D22 1.00520 -0.00003 -0.00052 -0.00339 -0.00391 1.00130 D23 -1.10768 -0.00004 -0.00069 -0.00321 -0.00390 -1.11158 D24 3.08785 -0.00003 -0.00066 -0.00319 -0.00385 3.08400 D25 3.04321 0.00002 -0.00016 -0.00332 -0.00348 3.03973 D26 0.93033 0.00001 -0.00033 -0.00315 -0.00347 0.92685 D27 -1.15732 0.00002 -0.00030 -0.00313 -0.00343 -1.16075 D28 -1.09800 0.00000 0.00066 -0.00372 -0.00306 -1.10105 D29 3.13116 0.00002 0.00070 -0.00366 -0.00296 3.12820 D30 1.02081 -0.00013 0.00023 -0.00404 -0.00381 1.01700 D31 0.88438 -0.00003 0.00031 -0.00425 -0.00394 0.88044 D32 -1.18272 -0.00005 0.00010 -0.00417 -0.00408 -1.18679 D33 2.99660 -0.00004 0.00025 -0.00432 -0.00406 2.99253 D34 3.02200 0.00002 0.00048 -0.00364 -0.00316 3.01884 D35 0.95490 0.00000 0.00027 -0.00356 -0.00330 0.95160 D36 -1.14897 0.00001 0.00042 -0.00370 -0.00328 -1.15225 D37 -1.21854 0.00001 0.00037 -0.00343 -0.00305 -1.22159 D38 2.99755 -0.00001 0.00016 -0.00335 -0.00319 2.99436 D39 0.89368 0.00000 0.00031 -0.00349 -0.00318 0.89050 D40 -1.11195 0.00000 -0.00012 -0.00049 -0.00061 -1.11256 D41 1.04513 -0.00001 0.00044 -0.00167 -0.00123 1.04390 D42 3.10789 0.00000 0.00018 -0.00110 -0.00092 3.10696 D43 0.99981 -0.00001 -0.00018 -0.00054 -0.00072 0.99909 D44 -3.12630 -0.00002 0.00038 -0.00172 -0.00134 -3.12764 D45 -1.06354 -0.00001 0.00012 -0.00116 -0.00104 -1.06458 D46 3.04855 0.00001 -0.00011 -0.00042 -0.00053 3.04802 D47 -1.07756 0.00000 0.00045 -0.00160 -0.00115 -1.07871 D48 0.98520 0.00000 0.00019 -0.00103 -0.00084 0.98436 D49 -3.12808 -0.00001 0.00016 -0.00091 -0.00075 -3.12883 D50 1.03830 0.00001 0.00022 -0.00092 -0.00070 1.03760 D51 -1.00823 -0.00002 0.00012 -0.00091 -0.00079 -1.00902 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.015059 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-2.110151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.819598 1.945886 0.305319 2 6 0 2.978853 1.038503 -0.276737 3 1 0 2.992483 1.299561 -1.335650 4 1 0 3.959940 0.633621 -0.019911 5 6 0 1.884366 0.016974 0.023481 6 6 0 0.515340 0.635857 -0.268194 7 1 0 0.503906 0.974399 -1.307319 8 1 0 0.425551 1.527779 0.357388 9 6 0 -0.672482 -0.285051 -0.009458 10 1 0 -0.589179 -0.718212 0.987241 11 1 0 -0.683423 -1.107400 -0.726378 12 6 0 -1.971217 0.477636 -0.124953 13 1 0 -2.060772 1.257399 0.631967 14 1 0 -2.108215 0.920000 -1.112642 15 6 0 2.119576 -1.262301 -0.776839 16 1 0 2.028040 -1.076524 -1.847836 17 1 0 1.406984 -2.034975 -0.493496 18 1 0 3.125080 -1.645214 -0.590196 19 8 0 1.875477 -0.279214 1.420390 20 1 0 2.711960 -0.682857 1.655133 21 8 0 -3.057385 -0.455008 0.083152 22 8 0 -4.215928 0.126537 -0.016416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089722 0.000000 3 H 1.772118 1.090703 0.000000 4 H 1.768670 1.091980 1.763694 0.000000 5 C 2.162127 1.526942 2.172600 2.165674 0.000000 6 C 2.711954 2.496216 2.777805 3.453537 1.530465 7 H 2.984429 2.681710 2.509890 3.703744 2.143213 8 H 2.430840 2.675977 3.083439 3.665212 2.126539 9 C 4.155813 3.893004 4.207344 4.722647 2.574835 10 H 4.379748 4.173073 4.721814 4.851421 2.754588 11 H 4.760054 4.268412 4.435872 5.009099 2.901732 12 C 5.029194 4.984055 5.174907 5.934137 3.885841 13 H 4.939506 5.125571 5.422977 6.087941 4.180075 14 H 5.229378 5.156650 5.119660 6.172405 4.248168 15 C 3.457392 2.506423 2.763580 2.748527 1.527214 16 H 3.794417 2.801024 2.615008 3.161984 2.172144 17 H 4.298935 3.458906 3.787105 3.723342 2.169253 18 H 3.713660 2.705915 3.040557 2.493052 2.163063 19 O 2.661920 2.415379 3.366896 2.693087 1.427992 20 H 2.957004 2.601236 3.599091 2.469077 1.958816 21 O 6.352368 6.228665 6.456967 7.102013 4.964598 22 O 7.274075 7.257019 7.421425 8.191579 6.101408 6 7 8 9 10 6 C 0.000000 7 H 1.092942 0.000000 8 H 1.093133 1.756023 0.000000 9 C 1.525102 2.157440 2.150954 0.000000 10 H 2.151647 3.053649 2.543790 1.089944 0.000000 11 H 2.164697 2.465995 3.057538 1.091033 1.759784 12 C 2.495700 2.787651 2.660817 1.510544 2.139406 13 H 2.798742 3.227769 2.516009 2.172079 2.488945 14 H 2.770716 2.619930 2.991714 2.174970 3.066060 15 C 2.536789 2.809738 3.455538 3.056056 3.278012 16 H 2.777729 2.611787 3.770063 3.361381 3.875034 17 H 2.824737 3.245642 3.792154 2.760563 2.812670 18 H 3.481051 3.774545 4.272383 4.075386 4.140453 19 O 2.353433 3.300477 2.549017 2.921745 2.540643 20 H 3.203643 4.049459 3.434926 3.792566 3.368211 21 O 3.752039 4.081594 4.017150 2.392745 2.641723 22 O 4.765259 4.966099 4.862770 3.567277 3.856714 11 12 13 14 15 11 H 0.000000 12 C 2.128958 0.000000 13 H 3.055236 1.090403 0.000000 14 H 2.507904 1.090864 1.777569 0.000000 15 C 2.807730 4.492986 5.080250 4.769635 0.000000 16 H 2.934392 4.623613 5.321185 4.651368 1.090838 17 H 2.298789 4.226261 4.912406 4.633772 1.088622 18 H 3.848699 5.540323 6.067282 5.851551 1.092014 19 O 3.441290 4.214020 4.298471 4.870746 2.419475 20 H 4.168987 5.142722 5.252659 5.784791 2.569272 21 O 2.591650 1.446684 2.055912 2.054628 5.309636 22 O 3.808574 2.274594 2.518719 2.504746 6.530370 16 17 18 19 20 16 H 0.000000 17 H 1.771603 0.000000 18 H 1.763112 1.764403 0.000000 19 O 3.367533 2.639156 2.733115 0.000000 20 H 3.590754 2.854434 2.477559 0.957984 0.000000 21 O 5.475085 4.770683 6.331892 5.113926 5.984010 22 O 6.617295 6.042920 7.573554 6.271703 7.172504 21 22 21 O 0.000000 22 O 1.300127 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.816450 -1.943747 0.274932 2 6 0 -2.972611 -1.029233 -0.296707 3 1 0 -2.982903 -1.277519 -1.358725 4 1 0 -3.954092 -0.626253 -0.038398 5 6 0 -1.877943 -0.012745 0.019534 6 6 0 -0.508661 -0.629772 -0.274864 7 1 0 -0.494051 -0.955806 -1.317942 8 1 0 -0.422098 -1.529264 0.340245 9 6 0 0.679364 0.286485 -0.000991 10 1 0 0.593144 0.707731 1.000555 11 1 0 0.693762 1.117383 -0.707924 12 6 0 1.977575 -0.476367 -0.121196 13 1 0 2.063586 -1.265288 0.626592 14 1 0 2.117447 -0.906989 -1.113659 15 6 0 -2.108860 1.276353 -0.766139 16 1 0 -2.013854 1.103357 -1.838974 17 1 0 -1.396323 2.044680 -0.471076 18 1 0 -3.114541 1.658240 -0.578355 19 8 0 -1.873515 0.266609 1.419928 20 1 0 -2.710317 0.668436 1.656637 21 8 0 3.064136 0.452360 0.101843 22 8 0 4.222317 -0.129381 -0.000737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1234932 0.5819397 0.5738195 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 476.4059330874 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 = 476.3918152076 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 -0.000241 -0.000175 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045665893 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009573 -0.000028810 -0.000008268 2 6 -0.000007478 -0.000013432 -0.000002164 3 1 -0.000020830 -0.000011178 0.000017758 4 1 -0.000019347 -0.000000633 0.000000026 5 6 0.000002768 -0.000030872 0.000031356 6 6 -0.000006594 0.000017073 -0.000012726 7 1 0.000001770 -0.000014161 0.000025796 8 1 -0.000011346 -0.000023037 -0.000012415 9 6 0.000057396 -0.000022460 0.000017156 10 1 0.000001486 0.000042455 -0.000053016 11 1 -0.000005231 0.000024778 0.000011826 12 6 0.000007579 -0.000053169 -0.000008667 13 1 0.000001111 -0.000038414 -0.000024693 14 1 0.000000696 -0.000014556 0.000034372 15 6 0.000009939 0.000016118 -0.000014656 16 1 0.000004697 0.000006042 0.000036191 17 1 -0.000012915 0.000022076 0.000001064 18 1 -0.000018139 0.000017258 0.000004799 19 8 0.000099010 0.000060704 0.000001874 20 1 -0.000041061 -0.000020483 -0.000029788 21 8 0.000282723 -0.000041661 -0.000007262 22 8 -0.000335806 0.000106361 -0.000008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335806 RMS 0.000061316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347774 RMS 0.000042466 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.64D-06 DEPred=-2.11D-06 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.9138D-01 7.3645D-02 Trust test= 7.79D-01 RLast= 2.45D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00239 0.00283 0.00287 0.00397 0.00494 Eigenvalues --- 0.00822 0.00957 0.03445 0.03781 0.04318 Eigenvalues --- 0.04764 0.04929 0.05192 0.05307 0.05466 Eigenvalues --- 0.05494 0.05573 0.05579 0.06301 0.06718 Eigenvalues --- 0.08015 0.08654 0.11285 0.11933 0.12389 Eigenvalues --- 0.13574 0.15723 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16034 0.16203 0.16326 0.16981 Eigenvalues --- 0.21857 0.22508 0.23494 0.27003 0.28698 Eigenvalues --- 0.28834 0.29793 0.30227 0.30550 0.33945 Eigenvalues --- 0.33970 0.33980 0.34049 0.34166 0.34178 Eigenvalues --- 0.34240 0.34285 0.34307 0.34330 0.34616 Eigenvalues --- 0.35240 0.37098 0.39281 0.52831 0.58932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.31901148D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79904 0.18055 0.01598 0.00442 Iteration 1 RMS(Cart)= 0.00204985 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 -0.00003 -0.00006 0.00007 0.00001 2.05928 R2 2.06113 -0.00002 -0.00004 0.00004 0.00000 2.06113 R3 2.06354 -0.00002 -0.00005 0.00007 0.00002 2.06357 R4 2.88550 -0.00007 -0.00003 -0.00013 -0.00016 2.88534 R5 2.89216 0.00001 -0.00011 0.00028 0.00017 2.89233 R6 2.88602 -0.00007 -0.00010 0.00001 -0.00009 2.88593 R7 2.69851 -0.00004 0.00015 -0.00035 -0.00021 2.69831 R8 2.06536 -0.00003 -0.00004 0.00003 -0.00001 2.06535 R9 2.06572 -0.00002 -0.00005 0.00006 0.00000 2.06572 R10 2.88203 -0.00002 -0.00004 0.00004 0.00000 2.88203 R11 2.05969 -0.00007 -0.00008 0.00002 -0.00006 2.05964 R12 2.06175 -0.00003 -0.00006 0.00007 0.00001 2.06176 R13 2.85451 0.00002 -0.00003 0.00012 0.00009 2.85460 R14 2.06056 -0.00004 -0.00009 0.00010 0.00000 2.06057 R15 2.06143 -0.00004 -0.00011 0.00014 0.00003 2.06146 R16 2.73384 0.00000 0.00020 -0.00037 -0.00018 2.73366 R17 2.06138 -0.00003 -0.00005 0.00002 -0.00002 2.06136 R18 2.05720 -0.00001 -0.00005 0.00009 0.00004 2.05724 R19 2.06361 -0.00002 -0.00006 0.00007 0.00001 2.06362 R20 1.81033 -0.00003 -0.00008 0.00012 0.00005 1.81038 R21 2.45688 0.00035 -0.00001 0.00055 0.00054 2.45742 A1 1.89768 0.00001 -0.00003 0.00013 0.00010 1.89778 A2 1.89064 0.00000 0.00002 -0.00005 -0.00002 1.89061 A3 1.92548 0.00000 -0.00003 0.00008 0.00005 1.92553 A4 1.88163 0.00002 -0.00004 0.00019 0.00015 1.88178 A5 1.93903 -0.00002 0.00001 -0.00015 -0.00014 1.93889 A6 1.92805 -0.00001 0.00007 -0.00019 -0.00012 1.92792 A7 1.91047 0.00003 0.00000 0.00010 0.00010 1.91057 A8 1.92513 0.00001 0.00010 -0.00037 -0.00027 1.92486 A9 1.91299 -0.00003 -0.00001 -0.00014 -0.00015 1.91285 A10 1.95694 -0.00005 -0.00009 -0.00005 -0.00014 1.95680 A11 1.83873 0.00004 0.00003 0.00036 0.00038 1.83911 A12 1.91755 0.00001 -0.00003 0.00012 0.00009 1.91765 A13 1.89211 0.00000 -0.00008 0.00000 -0.00008 1.89202 A14 1.86957 0.00002 0.00013 0.00001 0.00013 1.86971 A15 2.00444 -0.00003 0.00001 -0.00011 -0.00010 2.00434 A16 1.86555 0.00000 0.00001 0.00004 0.00005 1.86560 A17 1.91791 -0.00001 -0.00006 -0.00011 -0.00017 1.91774 A18 1.90882 0.00001 0.00000 0.00018 0.00019 1.90901 A19 1.91302 -0.00002 -0.00002 -0.00001 -0.00003 1.91299 A20 1.92993 -0.00001 0.00000 -0.00007 -0.00007 1.92986 A21 1.93027 0.00005 0.00008 0.00000 0.00008 1.93035 A22 1.87770 0.00001 0.00001 0.00005 0.00007 1.87777 A23 1.91377 -0.00001 -0.00002 0.00005 0.00003 1.91381 A24 1.89832 -0.00002 -0.00006 -0.00003 -0.00008 1.89824 A25 1.95909 -0.00002 0.00003 -0.00014 -0.00011 1.95897 A26 1.96271 0.00000 0.00002 -0.00001 0.00002 1.96272 A27 1.88496 0.00006 0.00010 0.00001 0.00011 1.88507 A28 1.90520 0.00001 0.00014 -0.00029 -0.00015 1.90505 A29 1.87496 -0.00002 -0.00016 0.00023 0.00007 1.87503 A30 1.87275 -0.00003 -0.00015 0.00024 0.00009 1.87283 A31 1.93791 -0.00001 -0.00001 -0.00008 -0.00008 1.93783 A32 1.93621 -0.00002 0.00006 -0.00023 -0.00016 1.93604 A33 1.92406 -0.00001 -0.00001 -0.00001 -0.00002 1.92404 A34 1.89810 0.00001 -0.00001 0.00007 0.00006 1.89816 A35 1.88052 0.00001 -0.00001 0.00009 0.00007 1.88059 A36 1.88531 0.00002 -0.00002 0.00017 0.00015 1.88547 A37 1.89828 -0.00003 -0.00002 -0.00012 -0.00014 1.89814 A38 1.94944 0.00014 0.00014 0.00013 0.00026 1.94970 D1 0.99511 0.00003 0.00037 0.00067 0.00104 0.99615 D2 -3.12695 -0.00001 0.00032 0.00043 0.00076 -3.12620 D3 -1.01347 -0.00001 0.00034 0.00026 0.00061 -1.01286 D4 -1.11074 0.00003 0.00042 0.00056 0.00098 -1.10977 D5 1.05037 -0.00001 0.00037 0.00032 0.00069 1.05106 D6 -3.11932 -0.00001 0.00039 0.00015 0.00054 -3.11879 D7 3.08503 0.00003 0.00042 0.00054 0.00096 3.08599 D8 -1.03704 -0.00001 0.00038 0.00030 0.00068 -1.03636 D9 1.07645 -0.00001 0.00039 0.00013 0.00053 1.07698 D10 0.98864 0.00000 -0.00087 -0.00227 -0.00314 0.98550 D11 -1.01878 -0.00001 -0.00090 -0.00232 -0.00322 -1.02201 D12 3.14088 -0.00003 -0.00100 -0.00249 -0.00350 3.13739 D13 -1.15367 0.00001 -0.00094 -0.00184 -0.00277 -1.15644 D14 3.12210 0.00000 -0.00097 -0.00189 -0.00286 3.11924 D15 0.99858 -0.00002 -0.00107 -0.00206 -0.00313 0.99544 D16 3.04428 -0.00001 -0.00086 -0.00219 -0.00305 3.04123 D17 1.03686 -0.00002 -0.00090 -0.00224 -0.00314 1.03372 D18 -1.08666 -0.00003 -0.00100 -0.00241 -0.00341 -1.09007 D19 -1.13269 -0.00001 0.00074 -0.00053 0.00021 -1.13248 D20 3.03762 0.00000 0.00072 -0.00041 0.00031 3.03792 D21 0.95002 -0.00001 0.00071 -0.00048 0.00024 0.95025 D22 1.00130 -0.00001 0.00075 -0.00070 0.00005 1.00135 D23 -1.11158 0.00000 0.00073 -0.00058 0.00015 -1.11143 D24 3.08400 -0.00001 0.00072 -0.00065 0.00008 3.08408 D25 3.03973 0.00002 0.00071 -0.00021 0.00050 3.04024 D26 0.92685 0.00003 0.00069 -0.00009 0.00060 0.92745 D27 -1.16075 0.00002 0.00068 -0.00015 0.00053 -1.16022 D28 -1.10105 -0.00001 0.00071 -0.00299 -0.00228 -1.10333 D29 3.12820 -0.00005 0.00070 -0.00323 -0.00254 3.12566 D30 1.01700 -0.00001 0.00081 -0.00345 -0.00264 1.01436 D31 0.88044 0.00001 0.00088 -0.00078 0.00010 0.88054 D32 -1.18679 0.00002 0.00087 -0.00080 0.00008 -1.18672 D33 2.99253 0.00002 0.00089 -0.00072 0.00017 2.99271 D34 3.01884 -0.00001 0.00073 -0.00095 -0.00022 3.01862 D35 0.95160 -0.00001 0.00073 -0.00097 -0.00024 0.95137 D36 -1.15225 0.00000 0.00075 -0.00089 -0.00014 -1.15240 D37 -1.22159 -0.00001 0.00071 -0.00085 -0.00014 -1.22174 D38 2.99436 0.00000 0.00070 -0.00087 -0.00017 2.99419 D39 0.89050 0.00000 0.00072 -0.00080 -0.00007 0.89043 D40 -1.11256 0.00000 0.00010 -0.00074 -0.00065 -1.11321 D41 1.04390 -0.00001 0.00032 -0.00124 -0.00092 1.04298 D42 3.10696 0.00000 0.00021 -0.00095 -0.00074 3.10622 D43 0.99909 0.00000 0.00011 -0.00072 -0.00062 0.99847 D44 -3.12764 -0.00001 0.00033 -0.00122 -0.00089 -3.12853 D45 -1.06458 0.00000 0.00022 -0.00093 -0.00071 -1.06528 D46 3.04802 0.00000 0.00008 -0.00065 -0.00056 3.04746 D47 -1.07871 -0.00001 0.00030 -0.00114 -0.00084 -1.07954 D48 0.98436 0.00000 0.00020 -0.00085 -0.00065 0.98371 D49 -3.12883 -0.00001 0.00018 -0.00095 -0.00078 -3.12960 D50 1.03760 -0.00001 0.00018 -0.00092 -0.00074 1.03686 D51 -1.00902 0.00001 0.00018 -0.00082 -0.00065 -1.00967 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006202 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-5.117141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.821613 1.945973 0.303701 2 6 0 2.979206 1.038197 -0.278199 3 1 0 2.991187 1.298634 -1.337285 4 1 0 3.960374 0.632632 -0.022711 5 6 0 1.884549 0.017643 0.024272 6 6 0 0.515408 0.636786 -0.266789 7 1 0 0.504278 0.976972 -1.305373 8 1 0 0.425120 1.527656 0.360221 9 6 0 -0.672196 -0.285030 -0.010285 10 1 0 -0.589146 -0.719977 0.985623 11 1 0 -0.682478 -1.106016 -0.728780 12 6 0 -1.971261 0.477304 -0.125018 13 1 0 -2.061698 1.255204 0.633714 14 1 0 -2.107585 0.922171 -1.111693 15 6 0 2.118433 -1.262346 -0.775206 16 1 0 2.026024 -1.077297 -1.846242 17 1 0 1.405572 -2.034323 -0.490560 18 1 0 3.123921 -1.645589 -0.589108 19 8 0 1.877401 -0.277165 1.421371 20 1 0 2.713240 -0.682930 1.654842 21 8 0 -3.057163 -0.456218 0.079870 22 8 0 -4.216247 0.125118 -0.018320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089725 0.000000 3 H 1.772184 1.090703 0.000000 4 H 1.768668 1.091993 1.763799 0.000000 5 C 2.162088 1.526856 2.172423 2.165518 0.000000 6 C 2.712565 2.496309 2.777316 3.453604 1.530556 7 H 2.982972 2.680317 2.507828 3.702485 2.143225 8 H 2.433385 2.677779 3.085235 3.666841 2.126719 9 C 4.157242 3.892998 4.205864 4.722601 2.574830 10 H 4.382418 4.173913 4.721173 4.852259 2.754532 11 H 4.760179 4.267153 4.432656 5.007744 2.901607 12 C 5.031146 4.984495 5.173980 5.934550 3.885981 13 H 4.942955 5.127318 5.423871 6.089651 4.180412 14 H 5.229580 5.155930 5.117626 6.171697 4.248026 15 C 3.457139 2.506081 2.763376 2.747714 1.527166 16 H 3.794124 2.800469 2.614503 3.160828 2.172034 17 H 4.298695 3.458583 3.786783 3.722707 2.169109 18 H 3.713195 2.705607 3.040697 2.492137 2.163011 19 O 2.661403 2.415096 3.366577 2.692931 1.427883 20 H 2.957779 2.601857 3.599537 2.469864 1.958645 21 O 6.354575 6.228903 6.455259 7.102249 4.964691 22 O 7.276722 7.257808 7.420506 8.192357 6.101891 6 7 8 9 10 6 C 0.000000 7 H 1.092935 0.000000 8 H 1.093134 1.756052 0.000000 9 C 1.525103 2.157311 2.151094 0.000000 10 H 2.151599 3.053502 2.543957 1.089912 0.000000 11 H 2.164653 2.465702 3.057600 1.091036 1.759804 12 C 2.495808 2.787687 2.661079 1.510592 2.139450 13 H 2.799076 3.228266 2.516604 2.172043 2.488692 14 H 2.770452 2.619608 2.991277 2.175035 3.066111 15 C 2.536706 2.810893 3.455519 3.054155 3.275007 16 H 2.777537 2.613096 3.770563 3.358395 3.871208 17 H 2.824408 3.247175 3.791148 2.758225 2.808116 18 H 3.481014 3.775366 4.272497 4.073899 4.138043 19 O 2.353766 3.300524 2.548045 2.924062 2.543583 20 H 3.203869 4.049402 3.434854 3.793699 3.369716 21 O 3.752078 4.081273 4.017542 2.392802 2.642170 22 O 4.765721 4.966439 4.863403 3.567714 3.857194 11 12 13 14 15 11 H 0.000000 12 C 2.128942 0.000000 13 H 3.055159 1.090404 0.000000 14 H 2.508206 1.090880 1.777488 0.000000 15 C 2.805655 4.491628 5.079036 4.769127 0.000000 16 H 2.930107 4.621437 5.319794 4.650178 1.090826 17 H 2.297488 4.224321 4.909881 4.633458 1.088643 18 H 3.846988 5.539217 6.066345 5.851080 1.092022 19 O 3.444288 4.215773 4.299425 4.871851 2.419427 20 H 4.170318 5.143792 5.253485 5.785363 2.568005 21 O 2.591386 1.446591 2.055884 2.054623 5.307334 22 O 3.808932 2.274946 2.518794 2.505436 6.528867 16 17 18 19 20 16 H 0.000000 17 H 1.771647 0.000000 18 H 1.763156 1.764525 0.000000 19 O 3.367431 2.639262 2.732841 0.000000 20 H 3.589621 2.852895 2.476021 0.958009 0.000000 21 O 5.471237 4.767788 6.329923 5.116796 5.985774 22 O 6.614608 6.040781 7.572269 6.274319 7.174274 21 22 21 O 0.000000 22 O 1.300410 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.819041 -1.943034 0.271521 2 6 0 -2.972983 -1.027861 -0.299671 3 1 0 -2.981200 -1.275112 -1.361948 4 1 0 -3.954536 -0.623976 -0.042999 5 6 0 -1.877989 -0.012841 0.019725 6 6 0 -0.508649 -0.630448 -0.273653 7 1 0 -0.493954 -0.957732 -1.316331 8 1 0 -0.422162 -1.529172 0.342591 9 6 0 0.679324 0.286267 -0.001084 10 1 0 0.593021 0.708946 0.999817 11 1 0 0.693661 1.116093 -0.709281 12 6 0 1.977682 -0.476599 -0.120202 13 1 0 2.063971 -1.263998 0.629157 14 1 0 2.117208 -0.909394 -1.111786 15 6 0 -2.106808 1.277335 -0.764701 16 1 0 -2.010474 1.105453 -1.837584 17 1 0 -1.393909 2.044611 -0.467706 18 1 0 -3.112441 1.659799 -0.577786 19 8 0 -1.875880 0.264589 1.420395 20 1 0 -2.712019 0.668721 1.655621 21 8 0 3.064174 0.452620 0.100504 22 8 0 4.222758 -0.129250 -0.000371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1239119 0.5818637 0.5737454 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 476.3953518303 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 = 476.3812316254 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000351 0.000105 0.000054 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045666499 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002810 -0.000023625 -0.000016837 2 6 0.000009675 0.000029272 -0.000006243 3 1 0.000002194 -0.000001081 0.000021796 4 1 -0.000024350 0.000015150 -0.000004707 5 6 0.000010236 0.000000287 -0.000045691 6 6 0.000020411 -0.000018758 -0.000002056 7 1 0.000003483 -0.000011667 0.000025517 8 1 0.000003111 -0.000026804 -0.000014133 9 6 0.000020529 -0.000002108 0.000001808 10 1 -0.000005322 0.000023593 -0.000024351 11 1 -0.000005519 0.000029003 0.000018540 12 6 0.000006138 0.000021591 0.000003409 13 1 -0.000003009 -0.000037358 -0.000021989 14 1 0.000008871 -0.000029106 0.000032021 15 6 -0.000018789 -0.000012516 0.000005303 16 1 0.000004282 -0.000004861 0.000028255 17 1 0.000018451 0.000011684 -0.000014311 18 1 -0.000025046 0.000013769 -0.000002460 19 8 0.000054572 0.000016222 0.000043596 20 1 -0.000066679 -0.000006814 -0.000021524 21 8 0.000045728 -0.000008087 -0.000007826 22 8 -0.000061775 0.000022215 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066679 RMS 0.000022878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065176 RMS 0.000016256 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.06D-07 DEPred=-5.12D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.10D-02 DXMaxT set to 3.52D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00282 0.00294 0.00411 0.00441 Eigenvalues --- 0.00663 0.00863 0.03483 0.03781 0.04403 Eigenvalues --- 0.04769 0.04927 0.05253 0.05308 0.05477 Eigenvalues --- 0.05504 0.05571 0.05580 0.06605 0.06861 Eigenvalues --- 0.08021 0.08660 0.11285 0.11935 0.12409 Eigenvalues --- 0.13599 0.15857 0.15980 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16321 0.16577 0.16985 Eigenvalues --- 0.21820 0.22582 0.23937 0.26975 0.28703 Eigenvalues --- 0.28843 0.29698 0.30423 0.31670 0.33960 Eigenvalues --- 0.33977 0.34049 0.34122 0.34165 0.34219 Eigenvalues --- 0.34247 0.34293 0.34327 0.34381 0.34564 Eigenvalues --- 0.35848 0.37066 0.39468 0.54354 0.54708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.50447974D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21696 -0.18482 -0.03379 0.00121 0.00044 Iteration 1 RMS(Cart)= 0.00067770 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 -0.00003 0.00001 -0.00007 -0.00006 2.05922 R2 2.06113 -0.00002 0.00000 -0.00006 -0.00005 2.06108 R3 2.06357 -0.00003 0.00001 -0.00007 -0.00006 2.06351 R4 2.88534 0.00001 -0.00004 0.00005 0.00001 2.88535 R5 2.89233 -0.00005 0.00005 -0.00014 -0.00008 2.89225 R6 2.88593 -0.00002 -0.00002 -0.00002 -0.00004 2.88589 R7 2.69831 0.00002 -0.00006 -0.00004 -0.00010 2.69821 R8 2.06535 -0.00003 0.00000 -0.00008 -0.00008 2.06527 R9 2.06572 -0.00003 0.00001 -0.00007 -0.00007 2.06566 R10 2.88203 -0.00002 0.00000 -0.00005 -0.00005 2.88198 R11 2.05964 -0.00003 0.00000 -0.00008 -0.00008 2.05955 R12 2.06176 -0.00003 0.00001 -0.00008 -0.00007 2.06168 R13 2.85460 -0.00001 0.00002 -0.00001 0.00001 2.85461 R14 2.06057 -0.00004 0.00001 -0.00009 -0.00008 2.06048 R15 2.06146 -0.00004 0.00002 -0.00009 -0.00007 2.06140 R16 2.73366 0.00000 -0.00005 -0.00013 -0.00019 2.73347 R17 2.06136 -0.00003 0.00000 -0.00008 -0.00008 2.06129 R18 2.05724 -0.00002 0.00001 -0.00005 -0.00003 2.05720 R19 2.06362 -0.00003 0.00001 -0.00007 -0.00006 2.06356 R20 1.81038 -0.00006 0.00002 -0.00009 -0.00007 1.81031 R21 2.45742 0.00007 0.00013 0.00017 0.00030 2.45772 A1 1.89778 0.00000 0.00003 -0.00001 0.00001 1.89779 A2 1.89061 0.00000 -0.00001 -0.00006 -0.00006 1.89055 A3 1.92553 0.00000 0.00001 -0.00002 -0.00001 1.92551 A4 1.88178 0.00000 0.00004 0.00005 0.00009 1.88187 A5 1.93889 0.00001 -0.00004 0.00006 0.00002 1.93891 A6 1.92792 0.00000 -0.00004 -0.00001 -0.00005 1.92787 A7 1.91057 0.00000 0.00002 -0.00002 0.00000 1.91057 A8 1.92486 0.00001 -0.00008 0.00012 0.00005 1.92491 A9 1.91285 0.00000 -0.00004 0.00009 0.00005 1.91290 A10 1.95680 -0.00001 0.00000 -0.00013 -0.00013 1.95667 A11 1.83911 0.00000 0.00008 -0.00014 -0.00006 1.83906 A12 1.91765 0.00000 0.00002 0.00007 0.00009 1.91774 A13 1.89202 0.00000 -0.00001 0.00000 0.00000 1.89202 A14 1.86971 0.00000 0.00001 -0.00008 -0.00007 1.86964 A15 2.00434 0.00001 -0.00002 -0.00002 -0.00004 2.00430 A16 1.86560 0.00000 0.00001 0.00004 0.00006 1.86566 A17 1.91774 0.00000 -0.00003 0.00006 0.00003 1.91777 A18 1.90901 0.00000 0.00003 0.00000 0.00003 1.90904 A19 1.91299 -0.00001 -0.00001 0.00000 -0.00001 1.91298 A20 1.92986 -0.00001 -0.00001 -0.00004 -0.00006 1.92981 A21 1.93035 0.00003 0.00000 0.00012 0.00012 1.93047 A22 1.87777 0.00001 0.00002 0.00007 0.00009 1.87786 A23 1.91381 -0.00001 0.00001 -0.00007 -0.00006 1.91374 A24 1.89824 -0.00001 -0.00001 -0.00007 -0.00008 1.89816 A25 1.95897 0.00000 -0.00002 -0.00003 -0.00005 1.95892 A26 1.96272 -0.00001 0.00001 -0.00011 -0.00011 1.96262 A27 1.88507 0.00003 0.00000 0.00012 0.00012 1.88518 A28 1.90505 0.00001 -0.00004 0.00001 -0.00004 1.90501 A29 1.87503 -0.00001 0.00003 0.00001 0.00004 1.87508 A30 1.87283 -0.00001 0.00004 0.00001 0.00004 1.87287 A31 1.93783 0.00000 -0.00002 -0.00004 -0.00006 1.93777 A32 1.93604 0.00002 -0.00004 0.00009 0.00005 1.93610 A33 1.92404 -0.00001 -0.00001 -0.00006 -0.00006 1.92398 A34 1.89816 -0.00001 0.00002 -0.00003 -0.00001 1.89815 A35 1.88059 0.00000 0.00002 -0.00002 0.00000 1.88059 A36 1.88547 0.00000 0.00004 0.00004 0.00008 1.88555 A37 1.89814 0.00000 -0.00004 0.00002 -0.00002 1.89812 A38 1.94970 0.00002 0.00002 0.00008 0.00010 1.94980 D1 0.99615 0.00000 0.00020 -0.00033 -0.00013 0.99603 D2 -3.12620 0.00000 0.00016 -0.00042 -0.00026 -3.12646 D3 -1.01286 0.00001 0.00011 -0.00019 -0.00009 -1.01295 D4 -1.10977 0.00000 0.00018 -0.00033 -0.00015 -1.10992 D5 1.05106 0.00000 0.00014 -0.00042 -0.00029 1.05077 D6 -3.11879 0.00001 0.00009 -0.00020 -0.00011 -3.11890 D7 3.08599 0.00000 0.00018 -0.00042 -0.00025 3.08574 D8 -1.03636 -0.00001 0.00013 -0.00051 -0.00038 -1.03674 D9 1.07698 0.00000 0.00008 -0.00029 -0.00021 1.07677 D10 0.98550 0.00000 -0.00048 0.00024 -0.00025 0.98526 D11 -1.02201 0.00000 -0.00050 0.00022 -0.00028 -1.02228 D12 3.13739 0.00001 -0.00054 0.00029 -0.00024 3.13714 D13 -1.15644 -0.00001 -0.00040 0.00018 -0.00022 -1.15666 D14 3.11924 0.00000 -0.00042 0.00017 -0.00025 3.11899 D15 0.99544 0.00000 -0.00045 0.00024 -0.00021 0.99523 D16 3.04123 0.00000 -0.00047 0.00025 -0.00022 3.04101 D17 1.03372 0.00000 -0.00049 0.00024 -0.00025 1.03347 D18 -1.09007 0.00000 -0.00053 0.00031 -0.00022 -1.09029 D19 -1.13248 0.00001 -0.00008 0.00032 0.00023 -1.13225 D20 3.03792 0.00000 -0.00007 0.00031 0.00024 3.03817 D21 0.95025 0.00000 -0.00008 0.00023 0.00015 0.95040 D22 1.00135 0.00001 -0.00011 0.00029 0.00017 1.00152 D23 -1.11143 0.00000 -0.00010 0.00028 0.00019 -1.11125 D24 3.08408 0.00000 -0.00011 0.00020 0.00009 3.08417 D25 3.04024 0.00000 0.00000 0.00008 0.00008 3.04032 D26 0.92745 -0.00001 0.00002 0.00008 0.00010 0.92755 D27 -1.16022 -0.00001 0.00001 0.00000 0.00000 -1.16022 D28 -1.10333 -0.00003 -0.00058 -0.00311 -0.00370 -1.10703 D29 3.12566 -0.00002 -0.00064 -0.00305 -0.00369 3.12197 D30 1.01436 -0.00001 -0.00069 -0.00286 -0.00355 1.01081 D31 0.88054 0.00000 -0.00010 -0.00032 -0.00042 0.88013 D32 -1.18672 0.00000 -0.00011 -0.00038 -0.00049 -1.18720 D33 2.99271 0.00000 -0.00009 -0.00034 -0.00042 2.99228 D34 3.01862 0.00000 -0.00014 -0.00029 -0.00043 3.01819 D35 0.95137 0.00000 -0.00015 -0.00035 -0.00050 0.95086 D36 -1.15240 0.00000 -0.00013 -0.00031 -0.00044 -1.15284 D37 -1.22174 0.00000 -0.00012 -0.00020 -0.00032 -1.22206 D38 2.99419 0.00000 -0.00013 -0.00026 -0.00040 2.99380 D39 0.89043 0.00000 -0.00011 -0.00022 -0.00033 0.89010 D40 -1.11321 0.00000 -0.00016 -0.00061 -0.00077 -1.11398 D41 1.04298 0.00000 -0.00023 -0.00071 -0.00094 1.04204 D42 3.10622 0.00000 -0.00019 -0.00069 -0.00088 3.10535 D43 0.99847 0.00000 -0.00016 -0.00059 -0.00075 0.99772 D44 -3.12853 0.00000 -0.00023 -0.00068 -0.00092 -3.12945 D45 -1.06528 0.00000 -0.00019 -0.00067 -0.00085 -1.06613 D46 3.04746 0.00000 -0.00014 -0.00058 -0.00073 3.04673 D47 -1.07954 0.00000 -0.00021 -0.00068 -0.00089 -1.08043 D48 0.98371 0.00000 -0.00017 -0.00066 -0.00083 0.98288 D49 -3.12960 0.00000 -0.00019 -0.00071 -0.00090 -3.13051 D50 1.03686 -0.00001 -0.00018 -0.00076 -0.00094 1.03592 D51 -1.00967 -0.00001 -0.00016 -0.00078 -0.00094 -1.01061 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003885 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.675287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.821569 1.946427 0.302904 2 6 0 2.979263 1.038414 -0.278541 3 1 0 2.991363 1.298341 -1.337722 4 1 0 3.960365 0.633027 -0.022652 5 6 0 1.884626 0.017948 0.024316 6 6 0 0.515513 0.636932 -0.266976 7 1 0 0.504471 0.976939 -1.305576 8 1 0 0.425157 1.527835 0.359914 9 6 0 -0.671993 -0.284955 -0.010429 10 1 0 -0.588757 -0.720036 0.985358 11 1 0 -0.682352 -1.105735 -0.729098 12 6 0 -1.971201 0.477201 -0.124780 13 1 0 -2.061899 1.254402 0.634575 14 1 0 -2.107243 0.922946 -1.111058 15 6 0 2.118375 -1.262282 -0.774778 16 1 0 2.026083 -1.077457 -1.845821 17 1 0 1.405392 -2.034086 -0.490035 18 1 0 3.123796 -1.645526 -0.588508 19 8 0 1.877392 -0.276320 1.421474 20 1 0 2.711905 -0.684986 1.654479 21 8 0 -3.056986 -0.456556 0.078941 22 8 0 -4.216287 0.124926 -0.017944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089694 0.000000 3 H 1.772145 1.090676 0.000000 4 H 1.768576 1.091961 1.763808 0.000000 5 C 2.162060 1.526861 2.172423 2.165461 0.000000 6 C 2.712460 2.496275 2.777372 3.453508 1.530511 7 H 2.982627 2.680145 2.507781 3.702347 2.143154 8 H 2.433364 2.677801 3.085458 3.666706 2.126603 9 C 4.157189 3.892924 4.205794 4.722455 2.574735 10 H 4.382476 4.173770 4.720996 4.851946 2.754241 11 H 4.760061 4.267060 4.432401 5.007712 2.901667 12 C 5.031121 4.984545 5.174218 5.934491 3.885942 13 H 4.943397 5.127743 5.424697 6.089805 4.180467 14 H 5.228766 5.155479 5.117429 6.171268 4.247719 15 C 3.457122 2.506109 2.763296 2.747875 1.527147 16 H 3.793902 2.800328 2.614259 3.160879 2.171943 17 H 4.298697 3.458621 3.786681 3.722879 2.169116 18 H 3.713231 2.705643 3.040595 2.492358 2.162924 19 O 2.661442 2.415097 3.366549 2.692803 1.427829 20 H 2.960255 2.603489 3.600688 2.471554 1.958555 21 O 6.354675 6.228886 6.455162 7.102163 4.964642 22 O 7.276828 7.257982 7.420844 8.192425 6.101997 6 7 8 9 10 6 C 0.000000 7 H 1.092894 0.000000 8 H 1.093098 1.756028 0.000000 9 C 1.525077 2.157278 2.151069 0.000000 10 H 2.151537 3.053399 2.544038 1.089869 0.000000 11 H 2.164560 2.465442 3.057485 1.090996 1.759796 12 C 2.495892 2.788004 2.661069 1.510595 2.139377 13 H 2.799485 3.229152 2.517072 2.171978 2.488293 14 H 2.770041 2.619504 2.990435 2.174937 3.065966 15 C 2.536542 2.810791 3.455325 3.053777 3.274244 16 H 2.777356 2.612989 3.770382 3.358026 3.870492 17 H 2.824177 3.247004 3.790852 2.757718 2.807159 18 H 3.480825 3.775232 4.272281 4.073493 4.137225 19 O 2.353637 3.300360 2.547719 2.924002 2.543418 20 H 3.203685 4.049282 3.435359 3.792454 3.367985 21 O 3.752082 4.081148 4.017720 2.392828 2.642568 22 O 4.765930 4.966837 4.863530 3.567923 3.857401 11 12 13 14 15 11 H 0.000000 12 C 2.128854 0.000000 13 H 3.054996 1.090361 0.000000 14 H 2.508337 1.090844 1.777401 0.000000 15 C 2.805471 4.491429 5.078846 4.769083 0.000000 16 H 2.929758 4.621387 5.319918 4.650362 1.090785 17 H 2.297316 4.223902 4.909278 4.633391 1.088625 18 H 3.846804 5.538953 6.066049 5.850972 1.091990 19 O 3.444587 4.215491 4.298877 4.871271 2.419446 20 H 4.168867 5.142754 5.252679 5.784274 2.566484 21 O 2.590994 1.446490 2.055797 2.054540 5.306825 22 O 3.809063 2.275065 2.518508 2.505953 6.528789 16 17 18 19 20 16 H 0.000000 17 H 1.771596 0.000000 18 H 1.763098 1.764536 0.000000 19 O 3.367366 2.639393 2.732815 0.000000 20 H 3.588383 2.850612 2.474527 0.957972 0.000000 21 O 5.470632 4.767090 6.329392 5.116930 5.984530 22 O 6.614683 6.040486 7.572110 6.274221 7.173060 21 22 21 O 0.000000 22 O 1.300572 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.819127 -1.943142 0.270796 2 6 0 -2.973087 -1.027738 -0.299960 3 1 0 -2.981439 -1.274502 -1.362322 4 1 0 -3.954541 -0.623943 -0.042903 5 6 0 -1.878025 -0.012901 0.019800 6 6 0 -0.508765 -0.630475 -0.273787 7 1 0 -0.494184 -0.957606 -1.316471 8 1 0 -0.422293 -1.529224 0.342359 9 6 0 0.679190 0.286212 -0.001192 10 1 0 0.592735 0.709059 0.999578 11 1 0 0.693680 1.115815 -0.709586 12 6 0 1.977621 -0.476601 -0.119902 13 1 0 2.064097 -1.263298 0.630109 14 1 0 2.116828 -0.910314 -1.111091 15 6 0 -2.106593 1.277514 -0.764271 16 1 0 -2.010386 1.105821 -1.837154 17 1 0 -1.393505 2.044559 -0.467198 18 1 0 -3.112126 1.660070 -0.577197 19 8 0 -1.875813 0.264022 1.420516 20 1 0 -2.710583 0.671139 1.655305 21 8 0 3.064084 0.452777 0.099621 22 8 0 4.222828 -0.129362 0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1240152 0.5818803 0.5737560 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 476.4014804866 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 = 476.3873596922 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000006 0.000012 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045666716 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002652 -0.000008165 -0.000006141 2 6 0.000008988 0.000006843 0.000007939 3 1 0.000002709 0.000002325 0.000003889 4 1 -0.000008001 0.000009273 -0.000005549 5 6 -0.000016101 0.000000642 -0.000075644 6 6 0.000006270 -0.000012553 0.000007916 7 1 -0.000001632 0.000002153 0.000004856 8 1 -0.000005369 -0.000002759 -0.000005226 9 6 -0.000008087 0.000000822 -0.000004241 10 1 0.000001140 0.000004222 -0.000004208 11 1 -0.000004321 0.000003663 0.000006222 12 6 0.000028996 0.000061585 -0.000006678 13 1 -0.000005837 -0.000015293 -0.000004176 14 1 0.000001230 -0.000017458 0.000005633 15 6 -0.000009550 0.000001583 0.000025016 16 1 0.000004041 -0.000004132 0.000005127 17 1 0.000013431 0.000001789 -0.000008749 18 1 -0.000002721 -0.000002915 -0.000004326 19 8 0.000041333 0.000009195 0.000053752 20 1 -0.000029379 -0.000010513 -0.000001240 21 8 -0.000100250 -0.000000927 -0.000001758 22 8 0.000085763 -0.000029378 0.000007588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100250 RMS 0.000023805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089819 RMS 0.000012296 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.17D-07 DEPred=-1.68D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.21D-03 DXMaxT set to 3.52D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00278 0.00293 0.00335 0.00420 Eigenvalues --- 0.00559 0.00855 0.03483 0.03782 0.04422 Eigenvalues --- 0.04799 0.04925 0.05303 0.05319 0.05477 Eigenvalues --- 0.05503 0.05563 0.05578 0.06604 0.07023 Eigenvalues --- 0.08018 0.08703 0.11287 0.11947 0.12414 Eigenvalues --- 0.13594 0.15840 0.15979 0.16000 0.16000 Eigenvalues --- 0.16017 0.16081 0.16323 0.16858 0.17033 Eigenvalues --- 0.21845 0.22611 0.24105 0.27461 0.28759 Eigenvalues --- 0.28828 0.29637 0.30548 0.31910 0.33962 Eigenvalues --- 0.33981 0.34046 0.34124 0.34169 0.34209 Eigenvalues --- 0.34243 0.34293 0.34324 0.34394 0.34636 Eigenvalues --- 0.35015 0.37221 0.40004 0.54182 0.71695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.92998122D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42553 -0.35944 -0.04370 -0.02250 0.00011 Iteration 1 RMS(Cart)= 0.00067534 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 -0.00001 -0.00002 -0.00002 -0.00004 2.05918 R2 2.06108 0.00000 -0.00002 0.00000 -0.00002 2.06106 R3 2.06351 -0.00001 -0.00002 -0.00003 -0.00005 2.06346 R4 2.88535 0.00001 -0.00001 0.00002 0.00001 2.88536 R5 2.89225 0.00000 -0.00001 0.00004 0.00003 2.89228 R6 2.88589 0.00000 -0.00002 0.00000 -0.00002 2.88587 R7 2.69821 0.00005 -0.00007 0.00011 0.00004 2.69824 R8 2.06527 0.00000 -0.00003 -0.00001 -0.00004 2.06523 R9 2.06566 0.00000 -0.00002 0.00000 -0.00002 2.06563 R10 2.88198 -0.00001 -0.00002 -0.00001 -0.00003 2.88194 R11 2.05955 -0.00001 -0.00003 -0.00001 -0.00004 2.05951 R12 2.06168 -0.00001 -0.00003 0.00000 -0.00003 2.06165 R13 2.85461 -0.00001 0.00001 -0.00001 0.00000 2.85461 R14 2.06048 -0.00001 -0.00003 -0.00002 -0.00005 2.06043 R15 2.06140 -0.00001 -0.00002 -0.00001 -0.00003 2.06137 R16 2.73347 0.00003 -0.00011 0.00003 -0.00007 2.73340 R17 2.06129 -0.00001 -0.00003 -0.00001 -0.00004 2.06125 R18 2.05720 -0.00001 -0.00001 -0.00003 -0.00003 2.05717 R19 2.06356 0.00000 -0.00002 0.00001 -0.00001 2.06355 R20 1.81031 -0.00002 -0.00002 -0.00003 -0.00004 1.81026 R21 2.45772 -0.00009 0.00017 -0.00014 0.00003 2.45775 A1 1.89779 0.00000 0.00002 -0.00002 0.00000 1.89779 A2 1.89055 0.00000 -0.00003 -0.00001 -0.00004 1.89051 A3 1.92551 -0.00001 0.00000 -0.00006 -0.00006 1.92545 A4 1.88187 -0.00001 0.00005 0.00001 0.00006 1.88193 A5 1.93891 0.00001 0.00000 0.00003 0.00003 1.93894 A6 1.92787 0.00001 -0.00004 0.00005 0.00001 1.92788 A7 1.91057 -0.00001 0.00001 -0.00004 -0.00003 1.91054 A8 1.92491 0.00001 -0.00001 0.00001 0.00000 1.92491 A9 1.91290 0.00000 0.00001 -0.00011 -0.00010 1.91279 A10 1.95667 0.00001 -0.00005 0.00009 0.00004 1.95671 A11 1.83906 0.00000 0.00000 0.00004 0.00004 1.83910 A12 1.91774 0.00000 0.00005 0.00000 0.00005 1.91778 A13 1.89202 0.00000 0.00000 0.00001 0.00001 1.89203 A14 1.86964 0.00000 -0.00003 0.00003 -0.00001 1.86963 A15 2.00430 0.00002 -0.00002 0.00009 0.00007 2.00437 A16 1.86566 0.00000 0.00003 -0.00007 -0.00004 1.86562 A17 1.91777 0.00000 0.00001 -0.00003 -0.00002 1.91775 A18 1.90904 -0.00001 0.00002 -0.00005 -0.00002 1.90902 A19 1.91298 0.00000 0.00000 -0.00002 -0.00003 1.91295 A20 1.92981 0.00000 -0.00003 0.00004 0.00002 1.92983 A21 1.93047 0.00000 0.00005 -0.00003 0.00002 1.93049 A22 1.87786 0.00000 0.00004 0.00000 0.00005 1.87790 A23 1.91374 0.00000 -0.00002 0.00002 0.00000 1.91374 A24 1.89816 0.00000 -0.00004 -0.00002 -0.00006 1.89810 A25 1.95892 0.00001 -0.00003 0.00004 0.00001 1.95894 A26 1.96262 0.00000 -0.00004 -0.00003 -0.00007 1.96254 A27 1.88518 0.00000 0.00004 -0.00006 -0.00002 1.88517 A28 1.90501 0.00001 -0.00004 0.00008 0.00004 1.90506 A29 1.87508 0.00000 0.00004 -0.00002 0.00002 1.87510 A30 1.87287 0.00000 0.00004 -0.00001 0.00002 1.87290 A31 1.93777 0.00000 -0.00003 -0.00002 -0.00005 1.93772 A32 1.93610 0.00001 0.00001 0.00009 0.00010 1.93619 A33 1.92398 0.00001 -0.00003 0.00005 0.00002 1.92399 A34 1.89815 -0.00001 0.00000 -0.00003 -0.00003 1.89813 A35 1.88059 -0.00001 0.00001 -0.00007 -0.00006 1.88053 A36 1.88555 -0.00001 0.00005 -0.00002 0.00002 1.88557 A37 1.89812 0.00001 -0.00003 0.00012 0.00010 1.89822 A38 1.94980 -0.00003 0.00004 -0.00014 -0.00010 1.94970 D1 0.99603 0.00000 -0.00001 0.00003 0.00002 0.99604 D2 -3.12646 0.00000 -0.00008 0.00012 0.00005 -3.12641 D3 -1.01295 0.00000 -0.00002 0.00006 0.00004 -1.01291 D4 -1.10992 0.00000 -0.00003 0.00007 0.00004 -1.10989 D5 1.05077 0.00000 -0.00010 0.00016 0.00006 1.05084 D6 -3.11890 0.00000 -0.00004 0.00010 0.00006 -3.11884 D7 3.08574 0.00000 -0.00007 0.00000 -0.00007 3.08568 D8 -1.03674 0.00000 -0.00014 0.00010 -0.00004 -1.03678 D9 1.07677 0.00000 -0.00008 0.00003 -0.00005 1.07672 D10 0.98526 0.00000 -0.00019 -0.00046 -0.00065 0.98461 D11 -1.02228 0.00000 -0.00021 -0.00040 -0.00060 -1.02289 D12 3.13714 0.00001 -0.00019 -0.00042 -0.00061 3.13653 D13 -1.15666 0.00000 -0.00015 -0.00050 -0.00065 -1.15731 D14 3.11899 0.00000 -0.00016 -0.00045 -0.00061 3.11838 D15 0.99523 0.00000 -0.00015 -0.00047 -0.00062 0.99461 D16 3.04101 0.00000 -0.00018 -0.00058 -0.00076 3.04025 D17 1.03347 0.00000 -0.00019 -0.00052 -0.00071 1.03275 D18 -1.09029 0.00000 -0.00018 -0.00054 -0.00072 -1.09102 D19 -1.13225 0.00000 0.00002 0.00007 0.00009 -1.13216 D20 3.03817 0.00000 0.00003 0.00006 0.00009 3.03826 D21 0.95040 0.00000 -0.00001 0.00000 -0.00001 0.95039 D22 1.00152 0.00000 -0.00001 0.00009 0.00008 1.00160 D23 -1.11125 0.00000 0.00000 0.00008 0.00008 -1.11117 D24 3.08417 0.00000 -0.00004 0.00002 -0.00002 3.08415 D25 3.04032 0.00000 -0.00001 0.00019 0.00018 3.04050 D26 0.92755 0.00000 0.00000 0.00018 0.00019 0.92773 D27 -1.16022 0.00000 -0.00004 0.00013 0.00008 -1.16013 D28 -1.10703 -0.00002 -0.00179 -0.00192 -0.00371 -1.11074 D29 3.12197 -0.00001 -0.00180 -0.00185 -0.00365 3.11832 D30 1.01081 -0.00001 -0.00177 -0.00198 -0.00375 1.00706 D31 0.88013 0.00000 -0.00026 -0.00006 -0.00032 0.87981 D32 -1.18720 0.00000 -0.00029 -0.00007 -0.00037 -1.18757 D33 2.99228 0.00000 -0.00026 -0.00006 -0.00032 2.99196 D34 3.01819 0.00000 -0.00027 0.00000 -0.00027 3.01793 D35 0.95086 0.00000 -0.00030 -0.00002 -0.00032 0.95054 D36 -1.15284 0.00000 -0.00027 0.00000 -0.00027 -1.15311 D37 -1.22206 0.00000 -0.00022 -0.00012 -0.00034 -1.22240 D38 2.99380 0.00000 -0.00025 -0.00014 -0.00039 2.99341 D39 0.89010 0.00000 -0.00022 -0.00012 -0.00034 0.88976 D40 -1.11398 0.00000 -0.00039 -0.00020 -0.00058 -1.11457 D41 1.04204 0.00001 -0.00049 -0.00008 -0.00057 1.04146 D42 3.10535 0.00000 -0.00044 -0.00016 -0.00060 3.10475 D43 0.99772 0.00000 -0.00038 -0.00022 -0.00060 0.99712 D44 -3.12945 0.00000 -0.00048 -0.00011 -0.00059 -3.13004 D45 -1.06613 0.00000 -0.00043 -0.00018 -0.00062 -1.06675 D46 3.04673 -0.00001 -0.00036 -0.00022 -0.00058 3.04615 D47 -1.08043 0.00000 -0.00046 -0.00011 -0.00057 -1.08100 D48 0.98288 0.00000 -0.00041 -0.00018 -0.00060 0.98228 D49 -3.13051 0.00000 -0.00045 -0.00044 -0.00090 -3.13140 D50 1.03592 0.00000 -0.00046 -0.00045 -0.00091 1.03501 D51 -1.01061 -0.00001 -0.00046 -0.00052 -0.00098 -1.01159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003688 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-8.717845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.821557 1.946795 0.302139 2 6 0 2.979252 1.038615 -0.279006 3 1 0 2.991188 1.298178 -1.338267 4 1 0 3.960387 0.633420 -0.023047 5 6 0 1.884703 0.018210 0.024407 6 6 0 0.515524 0.637061 -0.266943 7 1 0 0.504554 0.977262 -1.305460 8 1 0 0.424987 1.527845 0.360069 9 6 0 -0.671936 -0.284944 -0.010714 10 1 0 -0.588616 -0.720411 0.984873 11 1 0 -0.682363 -1.105394 -0.729734 12 6 0 -1.971181 0.477207 -0.124669 13 1 0 -2.062132 1.253691 0.635352 14 1 0 -2.106965 0.923797 -1.110582 15 6 0 2.118418 -1.262326 -0.774188 16 1 0 2.026059 -1.077876 -1.845269 17 1 0 1.405509 -2.034075 -0.489178 18 1 0 3.123878 -1.645444 -0.587909 19 8 0 1.877778 -0.275406 1.421724 20 1 0 2.711005 -0.686937 1.654188 21 8 0 -3.056888 -0.456826 0.077920 22 8 0 -4.216165 0.124956 -0.017663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089673 0.000000 3 H 1.772120 1.090664 0.000000 4 H 1.768512 1.091936 1.763818 0.000000 5 C 2.162006 1.526867 2.172442 2.165455 0.000000 6 C 2.712388 2.496267 2.777359 3.453488 1.530527 7 H 2.982092 2.679832 2.507471 3.702106 2.143161 8 H 2.433603 2.678065 3.085851 3.666855 2.126603 9 C 4.157286 3.892937 4.205609 4.722495 2.574789 10 H 4.382852 4.173876 4.720876 4.852029 2.754154 11 H 4.760050 4.267008 4.431980 5.007795 2.901904 12 C 5.031122 4.984554 5.174158 5.934494 3.885967 13 H 4.943869 5.128144 5.425237 6.090070 4.180571 14 H 5.228062 5.155026 5.116948 6.170883 4.247552 15 C 3.457071 2.506106 2.763348 2.747892 1.527137 16 H 3.793786 2.800230 2.614221 3.160799 2.171882 17 H 4.298686 3.458650 3.786718 3.722930 2.169163 18 H 3.713188 2.705645 3.040650 2.492396 2.162922 19 O 2.661272 2.415033 3.366512 2.692692 1.427850 20 H 2.962567 2.605135 3.601940 2.473340 1.958620 21 O 6.354824 6.228862 6.454831 7.102181 4.964660 22 O 7.276737 7.257899 7.420672 8.192348 6.101947 6 7 8 9 10 6 C 0.000000 7 H 1.092875 0.000000 8 H 1.093086 1.755978 0.000000 9 C 1.525059 2.157235 2.151028 0.000000 10 H 2.151487 3.053317 2.544096 1.089848 0.000000 11 H 2.164545 2.465297 3.057424 1.090980 1.759796 12 C 2.495895 2.788115 2.660907 1.510595 2.139359 13 H 2.799764 3.229713 2.517281 2.171967 2.488070 14 H 2.769727 2.619325 2.989726 2.174873 3.065899 15 C 2.536580 2.811150 3.455329 3.053563 3.273530 16 H 2.777379 2.613420 3.770507 3.357605 3.869627 17 H 2.824257 3.247490 3.790767 2.757565 2.806256 18 H 3.480856 3.775490 4.272287 4.073367 4.136658 19 O 2.353706 3.300373 2.547436 2.924553 2.544006 20 H 3.203725 4.049383 3.435969 3.791806 3.366987 21 O 3.752019 4.080958 4.017708 2.392780 2.642804 22 O 4.765844 4.966894 4.863236 3.567860 3.857310 11 12 13 14 15 11 H 0.000000 12 C 2.128798 0.000000 13 H 3.054914 1.090335 0.000000 14 H 2.508416 1.090828 1.777392 0.000000 15 C 2.805527 4.491400 5.078793 4.769293 0.000000 16 H 2.929288 4.621328 5.320056 4.650629 1.090764 17 H 2.297722 4.223913 4.909023 4.633856 1.088608 18 H 3.846978 5.538941 6.065975 5.851145 1.091984 19 O 3.445573 4.215714 4.298769 4.871225 2.419493 20 H 4.168110 5.142220 5.252324 5.783706 2.565003 21 O 2.590621 1.446451 2.055757 2.054510 5.306479 22 O 3.809010 2.274969 2.518001 2.506262 6.528692 16 17 18 19 20 16 H 0.000000 17 H 1.771548 0.000000 18 H 1.763035 1.764532 0.000000 19 O 3.367371 2.639602 2.732837 0.000000 20 H 3.587225 2.848353 2.473095 0.957948 0.000000 21 O 5.469983 4.766792 6.329140 5.117583 5.983826 22 O 6.614553 6.040443 7.572036 6.274413 7.172165 21 22 21 O 0.000000 22 O 1.300588 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.819151 -1.943238 0.270071 2 6 0 -2.973042 -1.027699 -0.300450 3 1 0 -2.981195 -1.274166 -1.362869 4 1 0 -3.954520 -0.624030 -0.043394 5 6 0 -1.878033 -0.012964 0.019849 6 6 0 -0.508725 -0.630493 -0.273695 7 1 0 -0.494187 -0.957888 -1.316277 8 1 0 -0.422145 -1.529089 0.342638 9 6 0 0.679220 0.286272 -0.001423 10 1 0 0.592660 0.709576 0.999122 11 1 0 0.693853 1.115503 -0.710224 12 6 0 1.977653 -0.476614 -0.119630 13 1 0 2.064308 -1.262558 0.631112 14 1 0 2.116620 -0.911248 -1.110430 15 6 0 -2.106468 1.277710 -0.763812 16 1 0 -2.010156 1.106319 -1.836713 17 1 0 -1.393430 2.044680 -0.466491 18 1 0 -3.112029 1.660205 -0.576800 19 8 0 -1.876178 0.263396 1.420697 20 1 0 -2.709646 0.673440 1.654922 21 8 0 3.064081 0.453013 0.098753 22 8 0 4.222771 -0.129507 0.000587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1238397 0.5818838 0.5737514 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 476.4016196470 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 = 476.3874984532 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000008 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045666815 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004391 0.000002704 -0.000000480 2 6 0.000004748 0.000002463 0.000006565 3 1 0.000003489 0.000003687 -0.000006276 4 1 -0.000000253 0.000002801 -0.000002901 5 6 -0.000005107 0.000001001 -0.000063759 6 6 0.000011715 -0.000018055 0.000015564 7 1 0.000001146 0.000004347 -0.000006196 8 1 0.000000030 0.000005056 0.000000886 9 6 -0.000007301 0.000007359 -0.000006105 10 1 0.000001014 -0.000006351 0.000008747 11 1 0.000000452 -0.000007225 -0.000000175 12 6 0.000056745 0.000048879 -0.000004985 13 1 -0.000006693 -0.000003412 0.000002501 14 1 -0.000004544 -0.000010165 -0.000004727 15 6 -0.000009125 0.000013317 0.000026114 16 1 0.000001392 -0.000003094 -0.000007107 17 1 0.000001361 -0.000005047 -0.000002134 18 1 0.000005135 -0.000003854 -0.000001296 19 8 -0.000005654 0.000004931 0.000039184 20 1 -0.000002773 -0.000006648 -0.000001878 21 8 -0.000125743 0.000011694 0.000000293 22 8 0.000084354 -0.000044390 0.000008166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125743 RMS 0.000024324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095319 RMS 0.000011687 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.90D-08 DEPred=-8.72D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.21D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00191 0.00273 0.00292 0.00304 0.00417 Eigenvalues --- 0.00533 0.00853 0.03487 0.03782 0.04441 Eigenvalues --- 0.04787 0.04930 0.05228 0.05307 0.05477 Eigenvalues --- 0.05500 0.05560 0.05578 0.06584 0.07142 Eigenvalues --- 0.08019 0.08730 0.11309 0.11942 0.12403 Eigenvalues --- 0.13584 0.15806 0.15985 0.15999 0.16002 Eigenvalues --- 0.16054 0.16113 0.16323 0.16621 0.17044 Eigenvalues --- 0.21902 0.22672 0.23827 0.27675 0.28758 Eigenvalues --- 0.29300 0.29783 0.30405 0.31978 0.33964 Eigenvalues --- 0.33981 0.34009 0.34121 0.34167 0.34193 Eigenvalues --- 0.34248 0.34293 0.34321 0.34392 0.34686 Eigenvalues --- 0.35651 0.38168 0.39771 0.53781 0.70902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.16169036D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45752 -0.44591 -0.17623 0.12985 0.03477 Iteration 1 RMS(Cart)= 0.00031650 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 -0.00003 0.00002 0.00000 2.05918 R2 2.06106 0.00001 -0.00002 0.00003 0.00001 2.06107 R3 2.06346 0.00000 -0.00003 0.00001 -0.00002 2.06344 R4 2.88536 0.00001 0.00004 -0.00002 0.00002 2.88538 R5 2.89228 -0.00002 -0.00003 -0.00003 -0.00007 2.89221 R6 2.88587 -0.00001 0.00000 -0.00007 -0.00007 2.88580 R7 2.69824 0.00004 0.00007 0.00003 0.00011 2.69835 R8 2.06523 0.00001 -0.00002 0.00003 0.00001 2.06524 R9 2.06563 0.00000 -0.00002 0.00003 0.00001 2.06564 R10 2.88194 0.00000 -0.00002 0.00001 -0.00001 2.88194 R11 2.05951 0.00001 -0.00002 0.00003 0.00001 2.05953 R12 2.06165 0.00001 -0.00002 0.00003 0.00001 2.06166 R13 2.85461 0.00000 -0.00002 0.00001 0.00000 2.85461 R14 2.06043 0.00000 -0.00004 0.00002 -0.00002 2.06041 R15 2.06137 0.00000 -0.00003 0.00002 -0.00001 2.06136 R16 2.73340 0.00005 0.00002 0.00014 0.00016 2.73355 R17 2.06125 0.00001 -0.00002 0.00003 0.00001 2.06126 R18 2.05717 0.00000 -0.00003 0.00003 0.00000 2.05717 R19 2.06355 0.00001 -0.00002 0.00003 0.00001 2.06356 R20 1.81026 0.00000 -0.00004 0.00003 -0.00001 1.81025 R21 2.45775 -0.00010 -0.00008 -0.00004 -0.00012 2.45763 A1 1.89779 0.00000 -0.00002 0.00001 -0.00001 1.89778 A2 1.89051 0.00000 -0.00002 0.00002 0.00000 1.89051 A3 1.92545 -0.00001 -0.00004 -0.00003 -0.00007 1.92538 A4 1.88193 0.00000 0.00000 0.00002 0.00001 1.88194 A5 1.93894 0.00001 0.00004 0.00000 0.00004 1.93898 A6 1.92788 0.00000 0.00004 -0.00001 0.00002 1.92790 A7 1.91054 0.00000 -0.00003 0.00004 0.00001 1.91054 A8 1.92491 0.00000 0.00006 0.00001 0.00007 1.92498 A9 1.91279 0.00000 -0.00002 -0.00003 -0.00005 1.91274 A10 1.95671 0.00001 0.00001 0.00004 0.00005 1.95677 A11 1.83910 -0.00001 -0.00004 -0.00004 -0.00008 1.83902 A12 1.91778 0.00000 0.00001 -0.00001 -0.00001 1.91778 A13 1.89203 0.00000 0.00000 -0.00001 0.00000 1.89203 A14 1.86963 0.00000 0.00000 -0.00001 -0.00002 1.86961 A15 2.00437 0.00000 0.00005 -0.00001 0.00004 2.00440 A16 1.86562 0.00000 -0.00003 -0.00001 -0.00003 1.86559 A17 1.91775 0.00000 0.00001 0.00002 0.00003 1.91779 A18 1.90902 0.00000 -0.00004 0.00001 -0.00002 1.90900 A19 1.91295 0.00000 -0.00001 -0.00001 -0.00002 1.91293 A20 1.92983 0.00000 0.00002 0.00002 0.00004 1.92986 A21 1.93049 -0.00001 0.00001 -0.00002 -0.00001 1.93048 A22 1.87790 0.00000 0.00001 -0.00002 -0.00001 1.87789 A23 1.91374 0.00000 -0.00001 0.00002 0.00001 1.91376 A24 1.89810 0.00000 -0.00002 0.00002 0.00000 1.89809 A25 1.95894 0.00001 0.00002 0.00004 0.00007 1.95900 A26 1.96254 0.00000 -0.00004 0.00003 -0.00001 1.96253 A27 1.88517 0.00000 0.00000 -0.00001 -0.00001 1.88516 A28 1.90506 0.00000 0.00006 0.00003 0.00009 1.90514 A29 1.87510 -0.00001 -0.00002 -0.00005 -0.00007 1.87502 A30 1.87290 0.00000 -0.00002 -0.00005 -0.00007 1.87282 A31 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A32 1.93619 0.00001 0.00008 -0.00001 0.00007 1.93627 A33 1.92399 0.00000 0.00001 0.00000 0.00002 1.92401 A34 1.89813 0.00000 -0.00003 0.00000 -0.00003 1.89810 A35 1.88053 0.00000 -0.00004 -0.00001 -0.00006 1.88047 A36 1.88557 0.00000 -0.00002 0.00002 0.00000 1.88558 A37 1.89822 0.00000 0.00008 -0.00010 -0.00002 1.89819 A38 1.94970 0.00000 -0.00005 0.00009 0.00004 1.94974 D1 0.99604 -0.00001 -0.00012 0.00005 -0.00007 0.99597 D2 -3.12641 0.00000 -0.00008 0.00013 0.00005 -3.12637 D3 -1.01291 0.00000 -0.00005 0.00010 0.00005 -1.01286 D4 -1.10989 0.00000 -0.00010 0.00005 -0.00004 -1.10993 D5 1.05084 0.00000 -0.00006 0.00013 0.00008 1.05092 D6 -3.11884 0.00000 -0.00002 0.00010 0.00008 -3.11876 D7 3.08568 -0.00001 -0.00014 0.00004 -0.00010 3.08557 D8 -1.03678 0.00000 -0.00010 0.00012 0.00002 -1.03677 D9 1.07672 0.00000 -0.00007 0.00009 0.00002 1.07674 D10 0.98461 0.00000 0.00003 0.00006 0.00009 0.98470 D11 -1.02289 0.00000 0.00006 0.00008 0.00014 -1.02275 D12 3.13653 0.00001 0.00008 0.00008 0.00016 3.13668 D13 -1.15731 0.00000 -0.00004 0.00000 -0.00004 -1.15735 D14 3.11838 0.00000 -0.00001 0.00002 0.00000 3.11838 D15 0.99461 0.00000 0.00001 0.00002 0.00002 0.99463 D16 3.04025 0.00000 -0.00003 0.00002 -0.00001 3.04024 D17 1.03275 0.00000 0.00000 0.00004 0.00004 1.03279 D18 -1.09102 0.00000 0.00002 0.00004 0.00006 -1.09096 D19 -1.13216 0.00000 0.00015 -0.00006 0.00009 -1.13207 D20 3.03826 0.00000 0.00013 -0.00005 0.00008 3.03834 D21 0.95039 0.00000 0.00009 -0.00008 0.00002 0.95041 D22 1.00160 0.00000 0.00016 0.00002 0.00019 1.00178 D23 -1.11117 0.00000 0.00015 0.00003 0.00018 -1.11099 D24 3.08415 0.00000 0.00011 0.00001 0.00012 3.08427 D25 3.04050 0.00000 0.00012 -0.00001 0.00011 3.04061 D26 0.92773 0.00000 0.00011 0.00000 0.00010 0.92784 D27 -1.16013 0.00000 0.00007 -0.00003 0.00004 -1.16009 D28 -1.11074 -0.00001 -0.00126 -0.00065 -0.00191 -1.11265 D29 3.11832 0.00000 -0.00119 -0.00065 -0.00185 3.11648 D30 1.00706 0.00000 -0.00119 -0.00067 -0.00186 1.00520 D31 0.87981 0.00000 -0.00003 0.00009 0.00007 0.87988 D32 -1.18757 0.00000 -0.00004 0.00012 0.00007 -1.18750 D33 2.99196 0.00000 -0.00004 0.00010 0.00006 2.99203 D34 3.01793 0.00000 0.00002 0.00009 0.00011 3.01804 D35 0.95054 0.00000 0.00000 0.00012 0.00012 0.95066 D36 -1.15311 0.00000 0.00001 0.00010 0.00011 -1.15300 D37 -1.22240 0.00000 -0.00003 0.00011 0.00008 -1.22232 D38 2.99341 0.00000 -0.00004 0.00013 0.00009 2.99350 D39 0.88976 0.00000 -0.00004 0.00011 0.00008 0.88983 D40 -1.11457 0.00000 -0.00015 0.00010 -0.00005 -1.11461 D41 1.04146 0.00001 -0.00008 0.00019 0.00012 1.04158 D42 3.10475 0.00000 -0.00013 0.00014 0.00001 3.10476 D43 0.99712 0.00000 -0.00016 0.00009 -0.00007 0.99705 D44 -3.13004 0.00000 -0.00009 0.00018 0.00009 -3.12994 D45 -1.06675 0.00000 -0.00014 0.00013 -0.00001 -1.06676 D46 3.04615 0.00000 -0.00016 0.00008 -0.00008 3.04607 D47 -1.08100 0.00000 -0.00009 0.00017 0.00008 -1.08092 D48 0.98228 0.00000 -0.00015 0.00012 -0.00002 0.98226 D49 -3.13140 0.00000 -0.00027 -0.00011 -0.00038 -3.13178 D50 1.03501 0.00000 -0.00028 -0.00013 -0.00041 1.03460 D51 -1.01159 0.00000 -0.00032 -0.00011 -0.00044 -1.01202 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.782716D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.821396 1.946915 0.302105 2 6 0 2.979248 1.038766 -0.279042 3 1 0 2.991256 1.298362 -1.338301 4 1 0 3.960388 0.633671 -0.022989 5 6 0 1.884736 0.018294 0.024318 6 6 0 0.515559 0.637066 -0.267029 7 1 0 0.504561 0.977218 -1.305568 8 1 0 0.425039 1.527904 0.359915 9 6 0 -0.671897 -0.284899 -0.010661 10 1 0 -0.588563 -0.720202 0.985004 11 1 0 -0.682347 -1.105482 -0.729535 12 6 0 -1.971134 0.477245 -0.124740 13 1 0 -2.062166 1.253827 0.635155 14 1 0 -2.106952 0.923581 -1.110757 15 6 0 2.118525 -1.262280 -0.774120 16 1 0 2.026325 -1.077901 -1.845232 17 1 0 1.405589 -2.034038 -0.489202 18 1 0 3.123974 -1.645390 -0.587727 19 8 0 1.877744 -0.275211 1.421715 20 1 0 2.710312 -0.688209 1.653916 21 8 0 -3.056903 -0.456808 0.078017 22 8 0 -4.216138 0.124973 -0.017197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089671 0.000000 3 H 1.772118 1.090671 0.000000 4 H 1.768502 1.091926 1.763825 0.000000 5 C 2.161961 1.526875 2.172485 2.165470 0.000000 6 C 2.712287 2.496251 2.777411 3.453464 1.530492 7 H 2.982055 2.679855 2.507561 3.702132 2.143132 8 H 2.433400 2.677967 3.085789 3.666737 2.126561 9 C 4.157152 3.892939 4.205715 4.722499 2.574786 10 H 4.382657 4.173854 4.720959 4.852008 2.754178 11 H 4.760003 4.267086 4.432203 5.007879 2.901910 12 C 5.030952 4.984516 5.174194 5.934457 3.885948 13 H 4.943731 5.128144 5.425273 6.090066 4.180634 14 H 5.228002 5.155041 5.117027 6.170893 4.247531 15 C 3.457054 2.506144 2.763485 2.747961 1.527098 16 H 3.793772 2.800231 2.614326 3.160799 2.171845 17 H 4.298681 3.458713 3.786846 3.723040 2.169182 18 H 3.713221 2.705721 3.040831 2.492516 2.162904 19 O 2.661174 2.415041 3.366560 2.692702 1.427905 20 H 2.963715 2.605973 3.602604 2.474281 1.958650 21 O 6.354723 6.228913 6.454984 7.102234 4.964716 22 O 7.276559 7.257903 7.420828 8.192337 6.101947 6 7 8 9 10 6 C 0.000000 7 H 1.092881 0.000000 8 H 1.093090 1.755965 0.000000 9 C 1.525056 2.157261 2.151012 0.000000 10 H 2.151476 3.053338 2.544034 1.089855 0.000000 11 H 2.164570 2.465401 3.057439 1.090984 1.759796 12 C 2.495883 2.788080 2.660906 1.510594 2.139373 13 H 2.799821 3.229706 2.517353 2.172004 2.488110 14 H 2.769754 2.619318 2.989827 2.174861 3.065901 15 C 2.536563 2.811168 3.455294 3.053621 3.273635 16 H 2.777455 2.613527 3.770546 3.357813 3.869861 17 H 2.824236 3.247456 3.790767 2.757615 2.806437 18 H 3.480845 3.775539 4.272245 4.073400 4.136712 19 O 2.353647 3.300346 2.547351 2.924460 2.543895 20 H 3.203641 4.049386 3.436286 3.791149 3.366161 21 O 3.752080 4.081025 4.017770 2.392837 2.642860 22 O 4.765880 4.967012 4.863225 3.567867 3.857205 11 12 13 14 15 11 H 0.000000 12 C 2.128797 0.000000 13 H 3.054934 1.090324 0.000000 14 H 2.508372 1.090822 1.777436 0.000000 15 C 2.805611 4.491431 5.078880 4.769274 0.000000 16 H 2.929581 4.621500 5.320248 4.650739 1.090769 17 H 2.297706 4.223936 4.909130 4.633767 1.088607 18 H 3.847037 5.538959 6.066049 5.851134 1.091991 19 O 3.445475 4.215635 4.298782 4.871173 2.419499 20 H 4.167144 5.141773 5.252230 5.783366 2.564201 21 O 2.590644 1.446534 2.055767 2.054524 5.306598 22 O 3.809084 2.275017 2.517830 2.506454 6.528809 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.763008 1.764540 0.000000 19 O 3.367393 2.639698 2.732826 0.000000 20 H 3.586605 2.847193 2.472302 0.957942 0.000000 21 O 5.470271 4.766890 6.329233 5.117543 5.983124 22 O 6.614905 6.040524 7.572116 6.274234 7.171442 21 22 21 O 0.000000 22 O 1.300522 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.818976 -1.943223 0.270603 2 6 0 -2.973047 -1.027849 -0.300130 3 1 0 -2.981329 -1.274601 -1.362489 4 1 0 -3.954514 -0.624212 -0.043026 5 6 0 -1.878049 -0.012979 0.019818 6 6 0 -0.508764 -0.630510 -0.273646 7 1 0 -0.494254 -0.958102 -1.316172 8 1 0 -0.422175 -1.529014 0.342826 9 6 0 0.679199 0.286269 -0.001516 10 1 0 0.592679 0.709646 0.999009 11 1 0 0.693824 1.115463 -0.710367 12 6 0 1.977613 -0.476647 -0.119733 13 1 0 2.064381 -1.262510 0.631064 14 1 0 2.116560 -0.911262 -1.110539 15 6 0 -2.106589 1.277547 -0.763980 16 1 0 -2.010494 1.105973 -1.836876 17 1 0 -1.393502 2.044593 -0.466969 18 1 0 -3.112127 1.660084 -0.576892 19 8 0 -1.876053 0.263600 1.420680 20 1 0 -2.708841 0.675175 1.654608 21 8 0 3.064120 0.453041 0.098541 22 8 0 4.222756 -0.129515 0.000821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1237619 0.5818863 0.5737507 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 476.4015298222 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 = 476.3874087267 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000010 -0.000001 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045666842 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001124 0.000003258 -0.000000466 2 6 0.000000700 0.000000749 0.000001565 3 1 0.000000701 0.000000827 -0.000004289 4 1 0.000001425 -0.000000044 -0.000000666 5 6 -0.000003410 -0.000000963 -0.000017282 6 6 0.000000397 -0.000002708 0.000002522 7 1 -0.000001313 0.000002279 -0.000004440 8 1 -0.000000792 0.000003355 0.000000133 9 6 -0.000009700 0.000003338 -0.000001455 10 1 -0.000000093 -0.000003306 0.000003937 11 1 0.000001498 -0.000003944 -0.000000701 12 6 0.000026691 0.000017149 -0.000004265 13 1 -0.000002543 0.000002395 0.000001528 14 1 -0.000004244 -0.000002153 -0.000004033 15 6 0.000000073 0.000005325 0.000007247 16 1 0.000000432 -0.000002667 -0.000003696 17 1 -0.000000929 -0.000002998 0.000001271 18 1 0.000003337 -0.000002385 -0.000000136 19 8 -0.000003765 0.000002969 0.000013830 20 1 0.000005777 -0.000002824 0.000003171 21 8 -0.000052547 -0.000000727 0.000004337 22 8 0.000039429 -0.000016925 0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052547 RMS 0.000010040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042530 RMS 0.000005241 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.75D-08 DEPred=-2.78D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.38D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00211 0.00278 0.00285 0.00299 0.00427 Eigenvalues --- 0.00497 0.00849 0.03491 0.03779 0.04315 Eigenvalues --- 0.04759 0.04929 0.05082 0.05309 0.05477 Eigenvalues --- 0.05504 0.05562 0.05578 0.06555 0.07216 Eigenvalues --- 0.08022 0.08762 0.11263 0.11948 0.12402 Eigenvalues --- 0.13583 0.15717 0.15982 0.15999 0.16010 Eigenvalues --- 0.16032 0.16116 0.16323 0.16630 0.17066 Eigenvalues --- 0.21859 0.22778 0.23599 0.27245 0.28666 Eigenvalues --- 0.29050 0.29355 0.30497 0.31794 0.33960 Eigenvalues --- 0.33981 0.34007 0.34109 0.34168 0.34198 Eigenvalues --- 0.34251 0.34294 0.34322 0.34382 0.34674 Eigenvalues --- 0.36268 0.37325 0.39388 0.52943 0.58077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.91926104D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38595 -0.36965 -0.18797 0.16766 0.00400 Iteration 1 RMS(Cart)= 0.00019567 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00001 0.00000 0.00001 2.05919 R2 2.06107 0.00000 0.00001 0.00000 0.00001 2.06108 R3 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R4 2.88538 0.00000 0.00001 0.00000 0.00001 2.88539 R5 2.89221 0.00000 -0.00001 0.00001 0.00000 2.89221 R6 2.88580 0.00000 -0.00002 0.00000 -0.00002 2.88578 R7 2.69835 0.00002 0.00006 0.00001 0.00007 2.69842 R8 2.06524 0.00000 0.00002 0.00000 0.00002 2.06526 R9 2.06564 0.00000 0.00001 -0.00001 0.00001 2.06565 R10 2.88194 0.00000 0.00001 0.00000 0.00001 2.88194 R11 2.05953 0.00000 0.00002 -0.00001 0.00001 2.05954 R12 2.06166 0.00000 0.00002 -0.00001 0.00001 2.06167 R13 2.85461 0.00000 0.00000 -0.00002 -0.00002 2.85458 R14 2.06041 0.00000 0.00001 0.00000 0.00000 2.06042 R15 2.06136 0.00000 0.00001 0.00000 0.00000 2.06136 R16 2.73355 0.00002 0.00009 0.00002 0.00012 2.73367 R17 2.06126 0.00000 0.00002 0.00000 0.00001 2.06127 R18 2.05717 0.00000 0.00000 0.00000 0.00001 2.05718 R19 2.06356 0.00000 0.00002 0.00000 0.00001 2.06357 R20 1.81025 0.00001 0.00001 0.00001 0.00001 1.81026 R21 2.45763 -0.00004 -0.00010 0.00001 -0.00009 2.45754 A1 1.89778 0.00000 -0.00001 0.00000 -0.00001 1.89778 A2 1.89051 0.00000 0.00001 0.00000 0.00001 1.89051 A3 1.92538 0.00000 -0.00003 0.00001 -0.00001 1.92537 A4 1.88194 0.00000 -0.00001 0.00000 -0.00001 1.88194 A5 1.93898 0.00000 0.00001 0.00000 0.00001 1.93900 A6 1.92790 0.00000 0.00002 -0.00002 0.00000 1.92790 A7 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A8 1.92498 0.00000 0.00002 0.00000 0.00002 1.92500 A9 1.91274 0.00000 -0.00003 0.00000 -0.00003 1.91272 A10 1.95677 0.00000 0.00004 -0.00002 0.00003 1.95679 A11 1.83902 0.00000 -0.00002 0.00002 -0.00001 1.83901 A12 1.91778 0.00000 -0.00002 0.00001 -0.00001 1.91777 A13 1.89203 0.00000 0.00000 0.00001 0.00001 1.89204 A14 1.86961 0.00000 0.00000 0.00000 0.00000 1.86962 A15 2.00440 0.00000 0.00002 0.00000 0.00002 2.00442 A16 1.86559 0.00000 -0.00002 0.00000 -0.00002 1.86557 A17 1.91779 0.00000 0.00001 0.00000 0.00001 1.91779 A18 1.90900 0.00000 -0.00002 0.00000 -0.00002 1.90898 A19 1.91293 0.00000 -0.00001 0.00000 0.00000 1.91293 A20 1.92986 0.00000 0.00002 -0.00001 0.00002 1.92988 A21 1.93048 0.00000 -0.00002 0.00001 -0.00001 1.93047 A22 1.87789 0.00000 -0.00002 0.00000 -0.00002 1.87787 A23 1.91376 0.00000 0.00002 -0.00001 0.00001 1.91376 A24 1.89809 0.00000 0.00001 0.00000 0.00001 1.89811 A25 1.95900 0.00000 0.00003 0.00001 0.00004 1.95904 A26 1.96253 0.00000 0.00001 0.00002 0.00004 1.96257 A27 1.88516 0.00000 -0.00002 0.00000 -0.00002 1.88513 A28 1.90514 0.00000 0.00004 -0.00001 0.00004 1.90518 A29 1.87502 0.00000 -0.00004 -0.00002 -0.00005 1.87497 A30 1.87282 0.00000 -0.00004 -0.00001 -0.00005 1.87278 A31 1.93771 0.00000 0.00001 0.00001 0.00002 1.93773 A32 1.93627 0.00000 0.00002 0.00000 0.00002 1.93629 A33 1.92401 0.00000 0.00002 0.00000 0.00002 1.92403 A34 1.89810 0.00000 -0.00001 -0.00001 -0.00002 1.89808 A35 1.88047 0.00000 -0.00002 0.00000 -0.00003 1.88044 A36 1.88558 0.00000 -0.00001 0.00000 -0.00001 1.88557 A37 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A38 1.94974 -0.00001 0.00000 -0.00001 -0.00002 1.94972 D1 0.99597 0.00000 -0.00001 0.00000 -0.00001 0.99596 D2 -3.12637 0.00000 0.00006 -0.00003 0.00003 -3.12634 D3 -1.01286 0.00000 0.00003 -0.00002 0.00001 -1.01285 D4 -1.10993 0.00000 0.00001 -0.00001 -0.00001 -1.10994 D5 1.05092 0.00000 0.00008 -0.00004 0.00004 1.05095 D6 -3.11876 0.00000 0.00005 -0.00003 0.00002 -3.11874 D7 3.08557 0.00000 0.00000 -0.00001 -0.00001 3.08556 D8 -1.03677 0.00000 0.00007 -0.00004 0.00003 -1.03673 D9 1.07674 0.00000 0.00004 -0.00003 0.00001 1.07676 D10 0.98470 0.00000 0.00008 0.00002 0.00010 0.98480 D11 -1.02275 0.00000 0.00010 0.00001 0.00012 -1.02263 D12 3.13668 0.00000 0.00011 0.00002 0.00013 3.13681 D13 -1.15735 0.00000 0.00002 0.00004 0.00006 -1.15729 D14 3.11838 0.00000 0.00005 0.00003 0.00008 3.11846 D15 0.99463 0.00000 0.00005 0.00004 0.00009 0.99472 D16 3.04024 0.00000 0.00003 0.00003 0.00006 3.04030 D17 1.03279 0.00000 0.00006 0.00002 0.00008 1.03287 D18 -1.09096 0.00000 0.00006 0.00003 0.00009 -1.09087 D19 -1.13207 0.00000 -0.00001 0.00000 0.00000 -1.13207 D20 3.03834 0.00000 -0.00001 0.00001 -0.00001 3.03833 D21 0.95041 0.00000 -0.00002 0.00000 -0.00002 0.95039 D22 1.00178 0.00000 0.00004 -0.00002 0.00002 1.00181 D23 -1.11099 0.00000 0.00004 -0.00002 0.00002 -1.11097 D24 3.08427 0.00000 0.00003 -0.00002 0.00001 3.08428 D25 3.04061 0.00000 0.00003 0.00000 0.00003 3.04064 D26 0.92784 0.00000 0.00002 0.00000 0.00002 0.92786 D27 -1.16009 0.00000 0.00001 0.00000 0.00001 -1.16008 D28 -1.11265 0.00000 -0.00015 -0.00008 -0.00024 -1.11289 D29 3.11648 0.00000 -0.00013 -0.00009 -0.00022 3.11626 D30 1.00520 0.00000 -0.00016 -0.00008 -0.00024 1.00496 D31 0.87988 0.00000 0.00009 0.00009 0.00018 0.88005 D32 -1.18750 0.00000 0.00011 0.00009 0.00019 -1.18731 D33 2.99203 0.00000 0.00009 0.00008 0.00017 2.99220 D34 3.01804 0.00000 0.00011 0.00010 0.00021 3.01825 D35 0.95066 0.00000 0.00013 0.00010 0.00022 0.95089 D36 -1.15300 0.00000 0.00011 0.00009 0.00020 -1.15279 D37 -1.22232 0.00000 0.00008 0.00010 0.00018 -1.22214 D38 2.99350 0.00000 0.00010 0.00010 0.00019 2.99369 D39 0.88983 0.00000 0.00008 0.00009 0.00017 0.89001 D40 -1.11461 0.00000 0.00011 0.00016 0.00027 -1.11434 D41 1.04158 0.00000 0.00020 0.00017 0.00037 1.04195 D42 3.10476 0.00000 0.00015 0.00017 0.00032 3.10509 D43 0.99705 0.00000 0.00010 0.00016 0.00026 0.99731 D44 -3.12994 0.00000 0.00019 0.00018 0.00036 -3.12958 D45 -1.06676 0.00000 0.00014 0.00018 0.00031 -1.06645 D46 3.04607 0.00000 0.00009 0.00016 0.00025 3.04632 D47 -1.08092 0.00000 0.00018 0.00017 0.00035 -1.08057 D48 0.98226 0.00000 0.00013 0.00018 0.00030 0.98256 D49 -3.13178 0.00000 0.00000 0.00009 0.00009 -3.13170 D50 1.03460 0.00000 -0.00001 0.00009 0.00008 1.03468 D51 -1.01202 0.00000 -0.00002 0.00011 0.00009 -1.01193 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-6.131751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4279 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5251 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5106 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4465 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3005 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7351 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.318 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3163 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8275 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0956 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4607 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.466 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2933 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5921 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1144 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.3679 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8804 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4051 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.121 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8439 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8906 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8811 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3776 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6031 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5729 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.6085 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.5951 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6501 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7527 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2426 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4448 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.0115 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1567 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.4309 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3048 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0226 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9399 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2377 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.753 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7429 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0356 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7585 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7116 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.065 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.1276 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0326 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.5943 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2131 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.6919 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.7903 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4023 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.6928 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.4191 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.5993 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.7187 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.3114 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.6702 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.9882 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.193 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.1746 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.5074 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8628 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.084 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4545 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.398 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6551 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7154 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2142 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.1611 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.4685 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.7503 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.5609 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.5939 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.4132 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.0386 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.4305 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.9209 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.4691 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.0618 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -70.0335 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.5147 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.9837 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -63.8625 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 59.6781 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 177.8898 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.1268 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -179.3325 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -61.1209 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 174.5271 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -61.9323 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 56.2794 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -179.4379 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 59.2783 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -57.9847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.821396 1.946915 0.302105 2 6 0 2.979248 1.038766 -0.279042 3 1 0 2.991256 1.298362 -1.338301 4 1 0 3.960388 0.633671 -0.022989 5 6 0 1.884736 0.018294 0.024318 6 6 0 0.515559 0.637066 -0.267029 7 1 0 0.504561 0.977218 -1.305568 8 1 0 0.425039 1.527904 0.359915 9 6 0 -0.671897 -0.284899 -0.010661 10 1 0 -0.588563 -0.720202 0.985004 11 1 0 -0.682347 -1.105482 -0.729535 12 6 0 -1.971134 0.477245 -0.124740 13 1 0 -2.062166 1.253827 0.635155 14 1 0 -2.106952 0.923581 -1.110757 15 6 0 2.118525 -1.262280 -0.774120 16 1 0 2.026325 -1.077901 -1.845232 17 1 0 1.405589 -2.034038 -0.489202 18 1 0 3.123974 -1.645390 -0.587727 19 8 0 1.877744 -0.275211 1.421715 20 1 0 2.710312 -0.688209 1.653916 21 8 0 -3.056903 -0.456808 0.078017 22 8 0 -4.216138 0.124973 -0.017197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089671 0.000000 3 H 1.772118 1.090671 0.000000 4 H 1.768502 1.091926 1.763825 0.000000 5 C 2.161961 1.526875 2.172485 2.165470 0.000000 6 C 2.712287 2.496251 2.777411 3.453464 1.530492 7 H 2.982055 2.679855 2.507561 3.702132 2.143132 8 H 2.433400 2.677967 3.085789 3.666737 2.126561 9 C 4.157152 3.892939 4.205715 4.722499 2.574786 10 H 4.382657 4.173854 4.720959 4.852008 2.754178 11 H 4.760003 4.267086 4.432203 5.007879 2.901910 12 C 5.030952 4.984516 5.174194 5.934457 3.885948 13 H 4.943731 5.128144 5.425273 6.090066 4.180634 14 H 5.228002 5.155041 5.117027 6.170893 4.247531 15 C 3.457054 2.506144 2.763485 2.747961 1.527098 16 H 3.793772 2.800231 2.614326 3.160799 2.171845 17 H 4.298681 3.458713 3.786846 3.723040 2.169182 18 H 3.713221 2.705721 3.040831 2.492516 2.162904 19 O 2.661174 2.415041 3.366560 2.692702 1.427905 20 H 2.963715 2.605973 3.602604 2.474281 1.958650 21 O 6.354723 6.228913 6.454984 7.102234 4.964716 22 O 7.276559 7.257903 7.420828 8.192337 6.101947 6 7 8 9 10 6 C 0.000000 7 H 1.092881 0.000000 8 H 1.093090 1.755965 0.000000 9 C 1.525056 2.157261 2.151012 0.000000 10 H 2.151476 3.053338 2.544034 1.089855 0.000000 11 H 2.164570 2.465401 3.057439 1.090984 1.759796 12 C 2.495883 2.788080 2.660906 1.510594 2.139373 13 H 2.799821 3.229706 2.517353 2.172004 2.488110 14 H 2.769754 2.619318 2.989827 2.174861 3.065901 15 C 2.536563 2.811168 3.455294 3.053621 3.273635 16 H 2.777455 2.613527 3.770546 3.357813 3.869861 17 H 2.824236 3.247456 3.790767 2.757615 2.806437 18 H 3.480845 3.775539 4.272245 4.073400 4.136712 19 O 2.353647 3.300346 2.547351 2.924460 2.543895 20 H 3.203641 4.049386 3.436286 3.791149 3.366161 21 O 3.752080 4.081025 4.017770 2.392837 2.642860 22 O 4.765880 4.967012 4.863225 3.567867 3.857205 11 12 13 14 15 11 H 0.000000 12 C 2.128797 0.000000 13 H 3.054934 1.090324 0.000000 14 H 2.508372 1.090822 1.777436 0.000000 15 C 2.805611 4.491431 5.078880 4.769274 0.000000 16 H 2.929581 4.621500 5.320248 4.650739 1.090769 17 H 2.297706 4.223936 4.909130 4.633767 1.088607 18 H 3.847037 5.538959 6.066049 5.851134 1.091991 19 O 3.445475 4.215635 4.298782 4.871173 2.419499 20 H 4.167144 5.141773 5.252230 5.783366 2.564201 21 O 2.590644 1.446534 2.055767 2.054524 5.306598 22 O 3.809084 2.275017 2.517830 2.506454 6.528809 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.763008 1.764540 0.000000 19 O 3.367393 2.639698 2.732826 0.000000 20 H 3.586605 2.847193 2.472302 0.957942 0.000000 21 O 5.470271 4.766890 6.329233 5.117543 5.983124 22 O 6.614905 6.040524 7.572116 6.274234 7.171442 21 22 21 O 0.000000 22 O 1.300522 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.818976 -1.943223 0.270603 2 6 0 -2.973047 -1.027849 -0.300130 3 1 0 -2.981329 -1.274601 -1.362489 4 1 0 -3.954514 -0.624212 -0.043026 5 6 0 -1.878049 -0.012979 0.019818 6 6 0 -0.508764 -0.630510 -0.273646 7 1 0 -0.494254 -0.958102 -1.316172 8 1 0 -0.422175 -1.529014 0.342826 9 6 0 0.679199 0.286269 -0.001516 10 1 0 0.592679 0.709646 0.999009 11 1 0 0.693824 1.115463 -0.710367 12 6 0 1.977613 -0.476647 -0.119733 13 1 0 2.064381 -1.262510 0.631064 14 1 0 2.116560 -0.911262 -1.110539 15 6 0 -2.106589 1.277547 -0.763980 16 1 0 -2.010494 1.105973 -1.836876 17 1 0 -1.393502 2.044593 -0.466969 18 1 0 -3.112127 1.660084 -0.576892 19 8 0 -1.876053 0.263600 1.420680 20 1 0 -2.708841 0.675175 1.654608 21 8 0 3.064120 0.453041 0.098541 22 8 0 4.222756 -0.129515 0.000821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1237619 0.5818863 0.5737507 ********************************************************************** 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 -- -19.36990 -19.31674 -19.25789 -10.35573 -10.34749 Alpha occ. eigenvalues -- -10.29482 -10.29421 -10.28401 -10.28285 -1.30404 Alpha occ. eigenvalues -- -1.13668 -0.98719 -0.91673 -0.86385 -0.80247 Alpha occ. eigenvalues -- -0.78085 -0.71657 -0.67459 -0.62162 -0.61032 Alpha occ. eigenvalues -- -0.59287 -0.57872 -0.55129 -0.54526 -0.53473 Alpha occ. eigenvalues -- -0.51241 -0.49284 -0.48073 -0.46891 -0.45959 Alpha occ. eigenvalues -- -0.44686 -0.43889 -0.42668 -0.41054 -0.36844 Alpha occ. eigenvalues -- -0.36345 -0.36105 Alpha virt. eigenvalues -- 0.02386 0.03336 0.03602 0.04068 0.05203 Alpha virt. eigenvalues -- 0.05247 0.05613 0.05807 0.06124 0.07662 Alpha virt. eigenvalues -- 0.07979 0.08171 0.08573 0.09837 0.10620 Alpha virt. eigenvalues -- 0.11056 0.11422 0.11939 0.12196 0.12299 Alpha virt. eigenvalues -- 0.12815 0.13474 0.13584 0.13956 0.14225 Alpha virt. eigenvalues -- 0.14390 0.14908 0.15621 0.15725 0.16041 Alpha virt. eigenvalues -- 0.17353 0.17690 0.18393 0.18725 0.19507 Alpha virt. eigenvalues -- 0.19823 0.20502 0.20820 0.21233 0.21743 Alpha virt. eigenvalues -- 0.22390 0.22776 0.23130 0.23424 0.23786 Alpha virt. eigenvalues -- 0.24064 0.24318 0.25003 0.25352 0.25897 Alpha virt. eigenvalues -- 0.26369 0.26627 0.26908 0.28107 0.28263 Alpha virt. eigenvalues -- 0.28831 0.29619 0.29968 0.30470 0.31084 Alpha virt. eigenvalues -- 0.31211 0.31773 0.32218 0.32981 0.33501 Alpha virt. eigenvalues -- 0.34026 0.34473 0.34602 0.35290 0.35362 Alpha virt. eigenvalues -- 0.36299 0.36636 0.36833 0.37156 0.37472 Alpha virt. eigenvalues -- 0.37923 0.38258 0.38767 0.38941 0.39564 Alpha virt. eigenvalues -- 0.39868 0.40158 0.40323 0.40643 0.41426 Alpha virt. eigenvalues -- 0.41690 0.42719 0.42887 0.43237 0.43484 Alpha virt. eigenvalues -- 0.44038 0.44688 0.44904 0.45235 0.45528 Alpha virt. eigenvalues -- 0.46222 0.46421 0.47343 0.47671 0.48149 Alpha virt. eigenvalues -- 0.48684 0.49230 0.50476 0.50488 0.51369 Alpha virt. eigenvalues -- 0.51832 0.52019 0.52678 0.53015 0.53230 Alpha virt. eigenvalues -- 0.54052 0.54106 0.54395 0.55137 0.56013 Alpha virt. eigenvalues -- 0.56644 0.57078 0.57892 0.58443 0.59031 Alpha virt. eigenvalues -- 0.59885 0.60183 0.60554 0.61183 0.61871 Alpha virt. eigenvalues -- 0.62288 0.62817 0.63579 0.64411 0.64513 Alpha virt. eigenvalues -- 0.65277 0.65737 0.66789 0.66948 0.67788 Alpha virt. eigenvalues -- 0.68901 0.69845 0.70209 0.70947 0.71574 Alpha virt. eigenvalues -- 0.71778 0.72477 0.73322 0.74355 0.74459 Alpha virt. eigenvalues -- 0.75472 0.75646 0.76163 0.76705 0.77204 Alpha virt. eigenvalues -- 0.78161 0.78745 0.79405 0.79959 0.80418 Alpha virt. eigenvalues -- 0.80558 0.81339 0.81829 0.82674 0.83500 Alpha virt. eigenvalues -- 0.83737 0.83998 0.84514 0.84980 0.85278 Alpha virt. eigenvalues -- 0.86345 0.87086 0.87566 0.87787 0.88444 Alpha virt. eigenvalues -- 0.88860 0.89871 0.90279 0.91139 0.91469 Alpha virt. eigenvalues -- 0.92061 0.92493 0.92910 0.93563 0.94487 Alpha virt. eigenvalues -- 0.95161 0.95669 0.96198 0.96772 0.97229 Alpha virt. eigenvalues -- 0.97931 0.98959 0.99312 0.99592 1.00697 Alpha virt. eigenvalues -- 1.02205 1.02726 1.03020 1.03232 1.04257 Alpha virt. eigenvalues -- 1.04405 1.04817 1.05387 1.06184 1.06853 Alpha virt. eigenvalues -- 1.07762 1.07972 1.08402 1.08819 1.09118 Alpha virt. eigenvalues -- 1.10153 1.10855 1.11188 1.11811 1.12345 Alpha virt. eigenvalues -- 1.13280 1.13441 1.14613 1.14745 1.15550 Alpha virt. eigenvalues -- 1.16054 1.16701 1.17233 1.17749 1.19534 Alpha virt. eigenvalues -- 1.20403 1.20619 1.21579 1.22580 1.22810 Alpha virt. eigenvalues -- 1.23422 1.23702 1.24881 1.25813 1.26642 Alpha virt. eigenvalues -- 1.27578 1.28744 1.29112 1.29567 1.30460 Alpha virt. eigenvalues -- 1.31380 1.32532 1.32876 1.34165 1.34752 Alpha virt. eigenvalues -- 1.35353 1.36539 1.37034 1.37652 1.38360 Alpha virt. eigenvalues -- 1.39364 1.39738 1.40431 1.41254 1.42314 Alpha virt. eigenvalues -- 1.42765 1.43552 1.44203 1.44567 1.45284 Alpha virt. eigenvalues -- 1.46931 1.47319 1.48026 1.48743 1.48875 Alpha virt. eigenvalues -- 1.49529 1.50429 1.51001 1.52577 1.53040 Alpha virt. eigenvalues -- 1.53798 1.54120 1.54508 1.55393 1.56013 Alpha virt. eigenvalues -- 1.57055 1.57914 1.58009 1.58810 1.58980 Alpha virt. eigenvalues -- 1.59471 1.60129 1.60912 1.61426 1.62616 Alpha virt. eigenvalues -- 1.63621 1.64352 1.64818 1.64852 1.64994 Alpha virt. eigenvalues -- 1.65550 1.66953 1.67279 1.67827 1.68186 Alpha virt. eigenvalues -- 1.69151 1.70162 1.70472 1.71214 1.72210 Alpha virt. eigenvalues -- 1.72713 1.73107 1.74467 1.75388 1.75712 Alpha virt. eigenvalues -- 1.76653 1.77130 1.77277 1.78601 1.79117 Alpha virt. eigenvalues -- 1.80095 1.80590 1.81087 1.82006 1.82821 Alpha virt. eigenvalues -- 1.83618 1.85534 1.86266 1.87247 1.87854 Alpha virt. eigenvalues -- 1.88273 1.88810 1.89999 1.90374 1.90772 Alpha virt. eigenvalues -- 1.91756 1.93526 1.93856 1.95933 1.96550 Alpha virt. eigenvalues -- 1.97306 1.98160 1.99168 2.00447 2.01247 Alpha virt. eigenvalues -- 2.02208 2.02862 2.03910 2.04307 2.05316 Alpha virt. eigenvalues -- 2.06185 2.06898 2.07676 2.08406 2.09716 Alpha virt. eigenvalues -- 2.09916 2.10319 2.11447 2.13075 2.13296 Alpha virt. eigenvalues -- 2.13824 2.15716 2.16751 2.17641 2.18123 Alpha virt. eigenvalues -- 2.18816 2.19443 2.20533 2.21521 2.23098 Alpha virt. eigenvalues -- 2.23961 2.24067 2.24540 2.26597 2.27286 Alpha virt. eigenvalues -- 2.29878 2.30838 2.31317 2.32161 2.32797 Alpha virt. eigenvalues -- 2.33404 2.35572 2.35802 2.38325 2.39474 Alpha virt. eigenvalues -- 2.39627 2.40259 2.40989 2.42176 2.44003 Alpha virt. eigenvalues -- 2.44688 2.46515 2.48821 2.51060 2.53256 Alpha virt. eigenvalues -- 2.53922 2.54692 2.57224 2.59252 2.61278 Alpha virt. eigenvalues -- 2.62055 2.64365 2.65391 2.67266 2.69412 Alpha virt. eigenvalues -- 2.71376 2.73056 2.74370 2.75329 2.76648 Alpha virt. eigenvalues -- 2.80342 2.81246 2.82647 2.84097 2.85860 Alpha virt. eigenvalues -- 2.89038 2.91657 2.93185 2.96274 2.97228 Alpha virt. eigenvalues -- 3.00493 3.02934 3.04041 3.04637 3.05901 Alpha virt. eigenvalues -- 3.08003 3.10042 3.14596 3.18674 3.20530 Alpha virt. eigenvalues -- 3.21367 3.22035 3.24495 3.25943 3.27276 Alpha virt. eigenvalues -- 3.28135 3.30972 3.32525 3.33048 3.35017 Alpha virt. eigenvalues -- 3.35290 3.36124 3.37421 3.38351 3.39886 Alpha virt. eigenvalues -- 3.41836 3.42783 3.43780 3.47408 3.48622 Alpha virt. eigenvalues -- 3.49435 3.50232 3.52313 3.52819 3.53214 Alpha virt. eigenvalues -- 3.53986 3.55364 3.56072 3.56605 3.58284 Alpha virt. eigenvalues -- 3.58583 3.59383 3.60230 3.61515 3.62616 Alpha virt. eigenvalues -- 3.64554 3.65590 3.66213 3.67590 3.68219 Alpha virt. eigenvalues -- 3.68626 3.70760 3.71616 3.72070 3.74095 Alpha virt. eigenvalues -- 3.74583 3.75638 3.77508 3.78774 3.79107 Alpha virt. eigenvalues -- 3.79658 3.80879 3.81835 3.82706 3.84130 Alpha virt. eigenvalues -- 3.84304 3.85568 3.88270 3.89180 3.90014 Alpha virt. eigenvalues -- 3.90801 3.92810 3.93816 3.94657 3.96122 Alpha virt. eigenvalues -- 3.96307 3.97575 3.98165 4.00468 4.02262 Alpha virt. eigenvalues -- 4.03278 4.04209 4.05534 4.06398 4.07835 Alpha virt. eigenvalues -- 4.09079 4.09965 4.10613 4.11675 4.12586 Alpha virt. eigenvalues -- 4.13487 4.14698 4.15115 4.17858 4.19099 Alpha virt. eigenvalues -- 4.19610 4.21291 4.22819 4.24460 4.26376 Alpha virt. eigenvalues -- 4.27179 4.28343 4.30552 4.32166 4.32886 Alpha virt. eigenvalues -- 4.36044 4.36688 4.38298 4.39588 4.41071 Alpha virt. eigenvalues -- 4.42195 4.43880 4.45319 4.46189 4.47205 Alpha virt. eigenvalues -- 4.48479 4.49247 4.51299 4.52673 4.54804 Alpha virt. eigenvalues -- 4.55418 4.57683 4.58431 4.58694 4.60045 Alpha virt. eigenvalues -- 4.61353 4.62176 4.62845 4.65303 4.65937 Alpha virt. eigenvalues -- 4.67631 4.68289 4.69328 4.70101 4.72256 Alpha virt. eigenvalues -- 4.73825 4.75399 4.76297 4.77837 4.79600 Alpha virt. eigenvalues -- 4.80682 4.81379 4.85094 4.86246 4.87282 Alpha virt. eigenvalues -- 4.89511 4.89619 4.91567 4.93707 4.94309 Alpha virt. eigenvalues -- 4.96099 4.99346 4.99577 5.00946 5.02100 Alpha virt. eigenvalues -- 5.04271 5.04755 5.06214 5.08420 5.09338 Alpha virt. eigenvalues -- 5.10667 5.12621 5.12827 5.14365 5.16242 Alpha virt. eigenvalues -- 5.18549 5.19425 5.20415 5.21682 5.23404 Alpha virt. eigenvalues -- 5.24885 5.25648 5.27109 5.27454 5.28376 Alpha virt. eigenvalues -- 5.31018 5.32540 5.34686 5.36303 5.38781 Alpha virt. eigenvalues -- 5.39393 5.39918 5.41763 5.46279 5.46997 Alpha virt. eigenvalues -- 5.49078 5.49798 5.52192 5.53761 5.54322 Alpha virt. eigenvalues -- 5.57401 5.59302 5.59999 5.62718 5.65935 Alpha virt. eigenvalues -- 5.66422 5.67907 5.70412 5.75472 5.76731 Alpha virt. eigenvalues -- 5.81902 5.83910 5.85090 5.88735 5.90440 Alpha virt. eigenvalues -- 5.91564 5.93026 5.95780 5.96758 5.97986 Alpha virt. eigenvalues -- 5.99479 6.01571 6.01997 6.05634 6.07902 Alpha virt. eigenvalues -- 6.12317 6.14003 6.17925 6.19944 6.22547 Alpha virt. eigenvalues -- 6.24165 6.33329 6.38570 6.41990 6.44524 Alpha virt. eigenvalues -- 6.45105 6.49138 6.55246 6.58150 6.59146 Alpha virt. eigenvalues -- 6.61033 6.62319 6.64872 6.66609 6.67411 Alpha virt. eigenvalues -- 6.69703 6.72290 6.74470 6.77694 6.77908 Alpha virt. eigenvalues -- 6.79224 6.88166 6.91716 6.92402 7.05524 Alpha virt. eigenvalues -- 7.08487 7.15209 7.17365 7.18005 7.25081 Alpha virt. eigenvalues -- 7.25827 7.26779 7.34159 7.36887 7.44110 Alpha virt. eigenvalues -- 7.54969 7.66053 7.77628 7.94736 7.97245 Alpha virt. eigenvalues -- 8.26082 8.33383 13.14480 14.50599 16.73748 Alpha virt. eigenvalues -- 17.35998 17.68288 17.79554 18.03039 18.44872 Alpha virt. eigenvalues -- 19.39018 Beta occ. eigenvalues -- -19.36100 -19.29996 -19.25789 -10.35573 -10.34786 Beta occ. eigenvalues -- -10.29483 -10.29422 -10.28401 -10.28285 -1.27570 Beta occ. eigenvalues -- -1.13668 -0.96079 -0.91253 -0.85680 -0.80246 Beta occ. eigenvalues -- -0.77323 -0.71374 -0.67414 -0.60406 -0.59381 Beta occ. eigenvalues -- -0.58482 -0.57063 -0.54729 -0.53466 -0.51896 Beta occ. eigenvalues -- -0.50926 -0.49090 -0.46896 -0.45947 -0.45176 Beta occ. eigenvalues -- -0.44477 -0.43703 -0.42193 -0.40990 -0.36812 Beta occ. eigenvalues -- -0.34446 Beta virt. eigenvalues -- -0.02727 0.02388 0.03358 0.03617 0.04099 Beta virt. eigenvalues -- 0.05259 0.05265 0.05633 0.05866 0.06156 Beta virt. eigenvalues -- 0.07749 0.07991 0.08174 0.08713 0.09849 Beta virt. eigenvalues -- 0.10630 0.11054 0.11451 0.11952 0.12244 Beta virt. eigenvalues -- 0.12305 0.12892 0.13483 0.13632 0.13976 Beta virt. eigenvalues -- 0.14282 0.14502 0.14967 0.15691 0.15737 Beta virt. eigenvalues -- 0.16072 0.17490 0.17683 0.18429 0.18848 Beta virt. eigenvalues -- 0.19607 0.19993 0.20623 0.21054 0.21315 Beta virt. eigenvalues -- 0.21864 0.22484 0.22832 0.23172 0.23600 Beta virt. eigenvalues -- 0.24048 0.24360 0.24434 0.25054 0.25420 Beta virt. eigenvalues -- 0.26032 0.26515 0.26796 0.27066 0.28136 Beta virt. eigenvalues -- 0.28279 0.28891 0.29654 0.30117 0.30524 Beta virt. eigenvalues -- 0.31146 0.31390 0.31793 0.32241 0.32998 Beta virt. eigenvalues -- 0.33539 0.34109 0.34488 0.34642 0.35355 Beta virt. eigenvalues -- 0.35466 0.36320 0.36655 0.36906 0.37217 Beta virt. eigenvalues -- 0.37505 0.37994 0.38282 0.38782 0.38992 Beta virt. eigenvalues -- 0.39576 0.39877 0.40181 0.40355 0.40646 Beta virt. eigenvalues -- 0.41441 0.41692 0.42721 0.42898 0.43284 Beta virt. eigenvalues -- 0.43536 0.44066 0.44740 0.44958 0.45284 Beta virt. eigenvalues -- 0.45541 0.46254 0.46439 0.47358 0.47687 Beta virt. eigenvalues -- 0.48178 0.48690 0.49250 0.50497 0.50511 Beta virt. eigenvalues -- 0.51405 0.51876 0.52043 0.52738 0.53028 Beta virt. eigenvalues -- 0.53237 0.54078 0.54159 0.54409 0.55176 Beta virt. eigenvalues -- 0.56062 0.56673 0.57093 0.57918 0.58470 Beta virt. eigenvalues -- 0.59062 0.59900 0.60204 0.60632 0.61237 Beta virt. eigenvalues -- 0.61884 0.62306 0.62824 0.63607 0.64484 Beta virt. eigenvalues -- 0.64574 0.65334 0.66013 0.66831 0.66978 Beta virt. eigenvalues -- 0.67823 0.68939 0.69918 0.70288 0.70989 Beta virt. eigenvalues -- 0.71612 0.71810 0.72547 0.73403 0.74406 Beta virt. eigenvalues -- 0.74506 0.75507 0.75800 0.76215 0.76845 Beta virt. eigenvalues -- 0.77558 0.78206 0.78760 0.79420 0.80082 Beta virt. eigenvalues -- 0.80475 0.80801 0.81375 0.81945 0.83012 Beta virt. eigenvalues -- 0.83577 0.83839 0.84041 0.84694 0.85053 Beta virt. eigenvalues -- 0.85379 0.86421 0.87176 0.87588 0.87819 Beta virt. eigenvalues -- 0.88475 0.88875 0.89959 0.90326 0.91168 Beta virt. eigenvalues -- 0.91536 0.92092 0.92596 0.92932 0.93610 Beta virt. eigenvalues -- 0.94525 0.95179 0.95694 0.96223 0.96805 Beta virt. eigenvalues -- 0.97244 0.97970 0.98980 0.99371 0.99613 Beta virt. eigenvalues -- 1.00767 1.02282 1.02755 1.03094 1.03308 Beta virt. eigenvalues -- 1.04326 1.04540 1.04859 1.05397 1.06239 Beta virt. eigenvalues -- 1.06922 1.07849 1.08059 1.08456 1.08878 Beta virt. eigenvalues -- 1.09229 1.10226 1.11021 1.11243 1.11876 Beta virt. eigenvalues -- 1.12405 1.13307 1.13513 1.14628 1.14784 Beta virt. eigenvalues -- 1.15571 1.16142 1.16787 1.17379 1.17752 Beta virt. eigenvalues -- 1.19545 1.20416 1.20645 1.21617 1.22621 Beta virt. eigenvalues -- 1.22874 1.23493 1.23771 1.24939 1.25935 Beta virt. eigenvalues -- 1.26686 1.27613 1.28875 1.29197 1.29689 Beta virt. eigenvalues -- 1.30598 1.31393 1.32573 1.33202 1.34320 Beta virt. eigenvalues -- 1.34844 1.35358 1.36748 1.37086 1.37806 Beta virt. eigenvalues -- 1.38413 1.39417 1.39827 1.40578 1.41286 Beta virt. eigenvalues -- 1.42402 1.42848 1.43616 1.44285 1.44615 Beta virt. eigenvalues -- 1.45290 1.47002 1.47403 1.48140 1.48803 Beta virt. eigenvalues -- 1.48912 1.49575 1.50466 1.51062 1.52627 Beta virt. eigenvalues -- 1.53083 1.53818 1.54186 1.54531 1.55471 Beta virt. eigenvalues -- 1.56069 1.57106 1.57962 1.58052 1.58873 Beta virt. eigenvalues -- 1.59044 1.59515 1.60171 1.60959 1.61455 Beta virt. eigenvalues -- 1.62732 1.63653 1.64382 1.64858 1.64906 Beta virt. eigenvalues -- 1.65075 1.65609 1.67028 1.67353 1.67875 Beta virt. eigenvalues -- 1.68207 1.69188 1.70207 1.70534 1.71289 Beta virt. eigenvalues -- 1.72275 1.72731 1.73119 1.74489 1.75407 Beta virt. eigenvalues -- 1.75798 1.76683 1.77150 1.77358 1.78660 Beta virt. eigenvalues -- 1.79198 1.80111 1.80643 1.81137 1.82058 Beta virt. eigenvalues -- 1.82896 1.83712 1.85577 1.86305 1.87298 Beta virt. eigenvalues -- 1.87871 1.88326 1.88850 1.90078 1.90407 Beta virt. eigenvalues -- 1.90822 1.91794 1.93693 1.93942 1.96008 Beta virt. eigenvalues -- 1.96722 1.97433 1.98264 1.99330 2.00543 Beta virt. eigenvalues -- 2.01350 2.02760 2.03067 2.04168 2.04701 Beta virt. eigenvalues -- 2.05465 2.06353 2.07698 2.07777 2.08973 Beta virt. eigenvalues -- 2.10020 2.10452 2.10607 2.11602 2.13267 Beta virt. eigenvalues -- 2.13525 2.14246 2.16352 2.17007 2.17803 Beta virt. eigenvalues -- 2.18254 2.19392 2.19830 2.20804 2.21685 Beta virt. eigenvalues -- 2.23290 2.24103 2.24513 2.24838 2.27090 Beta virt. eigenvalues -- 2.27538 2.30134 2.31084 2.31604 2.32243 Beta virt. eigenvalues -- 2.32928 2.33830 2.35668 2.35993 2.38721 Beta virt. eigenvalues -- 2.39589 2.39890 2.40428 2.41170 2.42430 Beta virt. eigenvalues -- 2.44143 2.44803 2.46681 2.49094 2.51115 Beta virt. eigenvalues -- 2.53353 2.54093 2.54896 2.57328 2.59296 Beta virt. eigenvalues -- 2.61516 2.62289 2.64706 2.65596 2.67445 Beta virt. eigenvalues -- 2.69908 2.71725 2.73262 2.74543 2.75726 Beta virt. eigenvalues -- 2.76756 2.80533 2.81532 2.83113 2.84510 Beta virt. eigenvalues -- 2.85964 2.89068 2.91712 2.93429 2.96419 Beta virt. eigenvalues -- 2.97342 3.00683 3.03297 3.04096 3.04954 Beta virt. eigenvalues -- 3.06069 3.08103 3.10167 3.14755 3.18724 Beta virt. eigenvalues -- 3.21487 3.22027 3.22489 3.24703 3.26320 Beta virt. eigenvalues -- 3.27302 3.28206 3.31095 3.32548 3.33193 Beta virt. eigenvalues -- 3.35202 3.35441 3.36261 3.37550 3.38484 Beta virt. eigenvalues -- 3.40017 3.41865 3.42803 3.43893 3.47438 Beta virt. eigenvalues -- 3.48645 3.49496 3.50285 3.52366 3.52868 Beta virt. eigenvalues -- 3.53273 3.53992 3.55391 3.56113 3.56678 Beta virt. eigenvalues -- 3.58327 3.58623 3.59451 3.60306 3.61602 Beta virt. eigenvalues -- 3.62620 3.64618 3.65620 3.66222 3.67631 Beta virt. eigenvalues -- 3.68239 3.68649 3.70774 3.71674 3.72149 Beta virt. eigenvalues -- 3.74128 3.74604 3.75689 3.77537 3.78835 Beta virt. eigenvalues -- 3.79152 3.79708 3.80890 3.81897 3.82736 Beta virt. eigenvalues -- 3.84219 3.84375 3.85611 3.88303 3.89263 Beta virt. eigenvalues -- 3.90031 3.90855 3.92840 3.94007 3.94680 Beta virt. eigenvalues -- 3.96172 3.96337 3.97604 3.98368 4.00598 Beta virt. eigenvalues -- 4.02490 4.03324 4.04332 4.05578 4.06463 Beta virt. eigenvalues -- 4.07859 4.09132 4.10062 4.10837 4.11723 Beta virt. eigenvalues -- 4.12679 4.13743 4.15170 4.15480 4.18020 Beta virt. eigenvalues -- 4.19146 4.19667 4.21715 4.22953 4.24606 Beta virt. eigenvalues -- 4.26459 4.27270 4.28692 4.30648 4.32358 Beta virt. eigenvalues -- 4.32967 4.36409 4.36857 4.39147 4.40193 Beta virt. eigenvalues -- 4.41519 4.42482 4.44021 4.45415 4.46382 Beta virt. eigenvalues -- 4.47603 4.48562 4.49595 4.52037 4.52787 Beta virt. eigenvalues -- 4.54848 4.55584 4.57828 4.58786 4.58977 Beta virt. eigenvalues -- 4.60157 4.61859 4.62375 4.63001 4.65727 Beta virt. eigenvalues -- 4.66235 4.67708 4.68365 4.69541 4.70338 Beta virt. eigenvalues -- 4.72354 4.73939 4.75432 4.76413 4.77939 Beta virt. eigenvalues -- 4.79649 4.80752 4.81433 4.85180 4.86304 Beta virt. eigenvalues -- 4.87331 4.89616 4.89689 4.91633 4.93757 Beta virt. eigenvalues -- 4.94499 4.96174 4.99426 4.99697 5.01080 Beta virt. eigenvalues -- 5.02215 5.04317 5.04830 5.06249 5.08455 Beta virt. eigenvalues -- 5.09368 5.10726 5.12656 5.12884 5.14405 Beta virt. eigenvalues -- 5.16256 5.18593 5.19480 5.20492 5.21734 Beta virt. eigenvalues -- 5.23480 5.24947 5.25668 5.27144 5.27487 Beta virt. eigenvalues -- 5.28402 5.31057 5.32569 5.34712 5.36323 Beta virt. eigenvalues -- 5.38812 5.39459 5.39958 5.41811 5.46295 Beta virt. eigenvalues -- 5.47043 5.49096 5.49825 5.52221 5.53818 Beta virt. eigenvalues -- 5.54362 5.57485 5.59386 5.60054 5.62759 Beta virt. eigenvalues -- 5.65952 5.66661 5.68174 5.70703 5.75634 Beta virt. eigenvalues -- 5.76797 5.82080 5.83960 5.85790 5.88948 Beta virt. eigenvalues -- 5.90547 5.91912 5.93059 5.96656 5.97422 Beta virt. eigenvalues -- 5.98758 5.99630 6.02133 6.02551 6.05652 Beta virt. eigenvalues -- 6.07958 6.12659 6.14181 6.21758 6.22795 Beta virt. eigenvalues -- 6.24609 6.26169 6.33900 6.40667 6.42200 Beta virt. eigenvalues -- 6.46195 6.46744 6.49274 6.55283 6.59368 Beta virt. eigenvalues -- 6.60256 6.62261 6.62985 6.64976 6.66670 Beta virt. eigenvalues -- 6.69465 6.69868 6.74525 6.77749 6.78258 Beta virt. eigenvalues -- 6.79214 6.82666 6.89995 6.94729 6.96549 Beta virt. eigenvalues -- 7.05589 7.08637 7.17783 7.18923 7.19389 Beta virt. eigenvalues -- 7.26015 7.26876 7.28727 7.35375 7.36967 Beta virt. eigenvalues -- 7.47278 7.54974 7.66067 7.78649 7.95675 Beta virt. eigenvalues -- 7.97517 8.27092 8.33401 13.17464 14.52033 Beta virt. eigenvalues -- 16.73749 17.35993 17.68289 17.79546 18.03040 Beta virt. eigenvalues -- 18.44863 19.39017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405491 0.469784 0.010697 -0.010240 -0.044859 -0.028523 2 C 0.469784 6.839432 0.426534 0.426117 -0.381287 0.028019 3 H 0.010697 0.426534 0.355871 0.009497 -0.010588 -0.032518 4 H -0.010240 0.426117 0.009497 0.370794 -0.064322 0.025352 5 C -0.044859 -0.381287 -0.010588 -0.064322 6.395407 -0.906480 6 C -0.028523 0.028019 -0.032518 0.025352 -0.906480 6.867040 7 H -0.012985 0.019534 -0.002924 0.001773 -0.220121 0.518050 8 H -0.036264 -0.122837 -0.011248 -0.005961 -0.066149 0.394554 9 C 0.005767 -0.039675 0.007079 -0.002796 0.165729 -0.164641 10 H 0.003108 0.004902 0.000170 -0.000868 -0.016384 0.000653 11 H 0.000433 -0.004219 0.001626 -0.000555 0.044790 -0.078383 12 C 0.001501 -0.020250 0.001868 0.000211 -0.030449 -0.053073 13 H -0.000242 0.001131 0.000846 0.000045 0.004061 -0.033527 14 H 0.000698 -0.002534 -0.000661 -0.000053 -0.000182 -0.013245 15 C -0.010418 -0.054700 -0.017842 -0.020862 -0.241250 -0.022143 16 H -0.003714 -0.044475 -0.010047 0.002146 0.005965 0.036306 17 H -0.000388 -0.004729 0.002521 -0.004030 0.004635 -0.101791 18 H -0.001179 -0.017395 -0.003764 -0.008271 -0.119252 0.015047 19 O 0.015068 0.067783 0.001081 0.002177 -0.713229 0.176475 20 H 0.008550 -0.020862 -0.004238 -0.000796 0.084180 -0.058719 21 O -0.000012 0.001023 -0.000067 0.000023 -0.003534 -0.003665 22 O -0.000004 0.000187 0.000028 -0.000002 0.002546 0.012786 7 8 9 10 11 12 1 H -0.012985 -0.036264 0.005767 0.003108 0.000433 0.001501 2 C 0.019534 -0.122837 -0.039675 0.004902 -0.004219 -0.020250 3 H -0.002924 -0.011248 0.007079 0.000170 0.001626 0.001868 4 H 0.001773 -0.005961 -0.002796 -0.000868 -0.000555 0.000211 5 C -0.220121 -0.066149 0.165729 -0.016384 0.044790 -0.030449 6 C 0.518050 0.394554 -0.164641 0.000653 -0.078383 -0.053073 7 H 0.492574 0.027437 -0.063041 0.014507 -0.043087 -0.056160 8 H 0.027437 0.557569 -0.095959 -0.025077 0.003011 -0.025996 9 C -0.063041 -0.095959 6.005391 0.382700 0.411506 -0.262709 10 H 0.014507 -0.025077 0.382700 0.617742 -0.077839 -0.133863 11 H -0.043087 0.003011 0.411506 -0.077839 0.624639 -0.043790 12 C -0.056160 -0.025996 -0.262709 -0.133863 -0.043790 6.424679 13 H -0.020204 0.007688 -0.056789 -0.090977 0.042037 0.433440 14 H 0.004155 -0.020444 0.021345 0.057068 -0.056444 0.263314 15 C -0.011501 0.046509 -0.026442 -0.006349 -0.022748 -0.019676 16 H 0.003686 0.007771 -0.011978 -0.001548 -0.008253 0.004143 17 H -0.014470 0.003389 0.018839 -0.012651 -0.009316 0.000364 18 H 0.004392 0.002989 0.005668 -0.000448 0.006759 -0.000614 19 O 0.038866 -0.007925 -0.006907 -0.006136 0.006503 0.004579 20 H -0.003188 -0.000558 0.006636 0.002725 -0.003045 0.000470 21 O 0.004848 0.005609 -0.076512 -0.022340 -0.008501 0.074359 22 O 0.002016 0.001867 -0.050286 -0.001468 -0.002905 -0.094468 13 14 15 16 17 18 1 H -0.000242 0.000698 -0.010418 -0.003714 -0.000388 -0.001179 2 C 0.001131 -0.002534 -0.054700 -0.044475 -0.004729 -0.017395 3 H 0.000846 -0.000661 -0.017842 -0.010047 0.002521 -0.003764 4 H 0.000045 -0.000053 -0.020862 0.002146 -0.004030 -0.008271 5 C 0.004061 -0.000182 -0.241250 0.005965 0.004635 -0.119252 6 C -0.033527 -0.013245 -0.022143 0.036306 -0.101791 0.015047 7 H -0.020204 0.004155 -0.011501 0.003686 -0.014470 0.004392 8 H 0.007688 -0.020444 0.046509 0.007771 0.003389 0.002989 9 C -0.056789 0.021345 -0.026442 -0.011978 0.018839 0.005668 10 H -0.090977 0.057068 -0.006349 -0.001548 -0.012651 -0.000448 11 H 0.042037 -0.056444 -0.022748 -0.008253 -0.009316 0.006759 12 C 0.433440 0.263314 -0.019676 0.004143 0.000364 -0.000614 13 H 0.711490 -0.247856 -0.004598 -0.000427 -0.000662 -0.000040 14 H -0.247856 0.699016 0.006501 0.000776 0.000430 0.000038 15 C -0.004598 0.006501 6.471745 0.362424 0.393327 0.466600 16 H -0.000427 0.000776 0.362424 0.370937 -0.009170 -0.008835 17 H -0.000662 0.000430 0.393327 -0.009170 0.463402 -0.030462 18 H -0.000040 0.000038 0.466600 -0.008835 -0.030462 0.434151 19 O 0.000092 -0.001402 0.053591 -0.002018 0.023989 0.004732 20 H -0.000116 -0.000007 0.007195 0.001602 0.016006 -0.011978 21 O 0.000249 0.020822 0.001019 -0.000132 0.000128 0.000047 22 O 0.038711 0.025595 -0.000499 -0.000031 0.000065 -0.000007 19 20 21 22 1 H 0.015068 0.008550 -0.000012 -0.000004 2 C 0.067783 -0.020862 0.001023 0.000187 3 H 0.001081 -0.004238 -0.000067 0.000028 4 H 0.002177 -0.000796 0.000023 -0.000002 5 C -0.713229 0.084180 -0.003534 0.002546 6 C 0.176475 -0.058719 -0.003665 0.012786 7 H 0.038866 -0.003188 0.004848 0.002016 8 H -0.007925 -0.000558 0.005609 0.001867 9 C -0.006907 0.006636 -0.076512 -0.050286 10 H -0.006136 0.002725 -0.022340 -0.001468 11 H 0.006503 -0.003045 -0.008501 -0.002905 12 C 0.004579 0.000470 0.074359 -0.094468 13 H 0.000092 -0.000116 0.000249 0.038711 14 H -0.001402 -0.000007 0.020822 0.025595 15 C 0.053591 0.007195 0.001019 -0.000499 16 H -0.002018 0.001602 -0.000132 -0.000031 17 H 0.023989 0.016006 0.000128 0.000065 18 H 0.004732 -0.011978 0.000047 -0.000007 19 O 8.987359 0.145322 0.000353 -0.000117 20 H 0.145322 0.741291 -0.000026 0.000063 21 O 0.000353 -0.000026 8.433084 -0.275117 22 O -0.000117 0.000063 -0.275117 8.736101 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000172 -0.000076 -0.000053 -0.000188 0.000746 -0.000349 2 C -0.000076 0.000742 0.000312 0.000749 -0.003685 0.001417 3 H -0.000053 0.000312 0.000100 0.000310 0.000854 -0.000110 4 H -0.000188 0.000749 0.000310 0.000545 0.002060 -0.000565 5 C 0.000746 -0.003685 0.000854 0.002060 0.005318 0.007281 6 C -0.000349 0.001417 -0.000110 -0.000565 0.007281 0.015483 7 H 0.000000 0.000435 -0.000058 0.000287 0.004150 0.000910 8 H -0.000563 0.000097 -0.000334 -0.000676 -0.020893 -0.002640 9 C 0.000039 -0.000737 -0.000151 -0.000400 0.005396 -0.014805 10 H -0.000032 0.000854 0.000078 -0.000104 -0.004937 -0.000675 11 H 0.000077 -0.000297 -0.000159 0.000023 -0.002149 0.002442 12 C 0.000078 -0.000016 -0.000052 -0.000112 0.008599 0.000452 13 H 0.000010 -0.000352 -0.000094 -0.000031 -0.000049 0.002428 14 H -0.000006 0.000140 0.000111 0.000020 0.000617 -0.006100 15 C 0.000065 -0.000151 -0.000387 -0.000759 -0.004006 -0.002744 16 H -0.000036 0.000504 0.000092 0.000082 0.004704 0.000353 17 H -0.000049 0.000037 0.000129 0.000165 0.005345 0.002693 18 H 0.000153 -0.000799 -0.000623 -0.001286 -0.012773 -0.001783 19 O -0.000008 0.000486 -0.000132 -0.000349 0.000923 -0.001232 20 H -0.000013 0.000458 0.000136 0.000198 0.002434 -0.000954 21 O 0.000017 -0.000028 0.000013 -0.000002 -0.000121 -0.001745 22 O -0.000005 -0.000009 -0.000003 0.000000 -0.000344 0.001062 7 8 9 10 11 12 1 H 0.000000 -0.000563 0.000039 -0.000032 0.000077 0.000078 2 C 0.000435 0.000097 -0.000737 0.000854 -0.000297 -0.000016 3 H -0.000058 -0.000334 -0.000151 0.000078 -0.000159 -0.000052 4 H 0.000287 -0.000676 -0.000400 -0.000104 0.000023 -0.000112 5 C 0.004150 -0.020893 0.005396 -0.004937 -0.002149 0.008599 6 C 0.000910 -0.002640 -0.014805 -0.000675 0.002442 0.000452 7 H -0.001261 -0.003918 -0.000420 -0.006016 0.004663 0.004703 8 H -0.003918 0.028390 -0.000111 0.009992 -0.002772 -0.005966 9 C -0.000420 -0.000111 0.048196 0.002789 -0.005881 -0.023560 10 H -0.006016 0.009992 0.002789 -0.005700 0.008470 -0.006647 11 H 0.004663 -0.002772 -0.005881 0.008470 -0.004690 -0.005729 12 C 0.004703 -0.005966 -0.023560 -0.006647 -0.005729 0.005190 13 H 0.003179 -0.005707 -0.019564 0.003970 -0.004353 0.010857 14 H -0.005299 0.002808 -0.003452 -0.003304 0.006868 0.007043 15 C -0.000857 0.001556 0.001539 -0.000368 0.002035 -0.000470 16 H -0.000344 -0.000088 -0.001146 -0.000447 0.000283 -0.000335 17 H 0.000592 -0.000997 -0.001452 -0.000893 -0.001146 -0.000773 18 H 0.000418 0.000733 0.002169 0.000996 -0.000173 0.000109 19 O -0.000051 0.001083 -0.000137 -0.000666 0.000861 -0.000565 20 H -0.000241 -0.000361 0.000111 -0.000147 -0.000172 0.000148 21 O -0.000186 0.000188 0.028807 0.004377 0.001154 -0.020860 22 O -0.000052 -0.000023 -0.013684 -0.000332 0.000820 0.005221 13 14 15 16 17 18 1 H 0.000010 -0.000006 0.000065 -0.000036 -0.000049 0.000153 2 C -0.000352 0.000140 -0.000151 0.000504 0.000037 -0.000799 3 H -0.000094 0.000111 -0.000387 0.000092 0.000129 -0.000623 4 H -0.000031 0.000020 -0.000759 0.000082 0.000165 -0.001286 5 C -0.000049 0.000617 -0.004006 0.004704 0.005345 -0.012773 6 C 0.002428 -0.006100 -0.002744 0.000353 0.002693 -0.001783 7 H 0.003179 -0.005299 -0.000857 -0.000344 0.000592 0.000418 8 H -0.005707 0.002808 0.001556 -0.000088 -0.000997 0.000733 9 C -0.019564 -0.003452 0.001539 -0.001146 -0.001452 0.002169 10 H 0.003970 -0.003304 -0.000368 -0.000447 -0.000893 0.000996 11 H -0.004353 0.006868 0.002035 0.000283 -0.001146 -0.000173 12 C 0.010857 0.007043 -0.000470 -0.000335 -0.000773 0.000109 13 H 0.038049 -0.015414 0.000611 0.000024 -0.000156 0.000121 14 H -0.015414 0.029937 -0.000538 -0.000011 0.000208 -0.000141 15 C 0.000611 -0.000538 0.006301 -0.002986 -0.004117 0.006332 16 H 0.000024 -0.000011 -0.002986 0.000343 0.001973 -0.002788 17 H -0.000156 0.000208 -0.004117 0.001973 0.003835 -0.005699 18 H 0.000121 -0.000141 0.006332 -0.002788 -0.005699 0.015458 19 O 0.000237 -0.000199 0.000416 -0.000420 -0.000431 0.001070 20 H -0.000076 0.000054 -0.001658 0.000191 0.000756 -0.001522 21 O -0.012861 -0.011563 0.000100 0.000030 0.000119 -0.000015 22 O 0.009547 0.007502 -0.000066 -0.000009 -0.000003 -0.000001 19 20 21 22 1 H -0.000008 -0.000013 0.000017 -0.000005 2 C 0.000486 0.000458 -0.000028 -0.000009 3 H -0.000132 0.000136 0.000013 -0.000003 4 H -0.000349 0.000198 -0.000002 0.000000 5 C 0.000923 0.002434 -0.000121 -0.000344 6 C -0.001232 -0.000954 -0.001745 0.001062 7 H -0.000051 -0.000241 -0.000186 -0.000052 8 H 0.001083 -0.000361 0.000188 -0.000023 9 C -0.000137 0.000111 0.028807 -0.013684 10 H -0.000666 -0.000147 0.004377 -0.000332 11 H 0.000861 -0.000172 0.001154 0.000820 12 C -0.000565 0.000148 -0.020860 0.005221 13 H 0.000237 -0.000076 -0.012861 0.009547 14 H -0.000199 0.000054 -0.011563 0.007502 15 C 0.000416 -0.001658 0.000100 -0.000066 16 H -0.000420 0.000191 0.000030 -0.000009 17 H -0.000431 0.000756 0.000119 -0.000003 18 H 0.001070 -0.001522 -0.000015 -0.000001 19 O -0.000145 -0.000956 0.000116 -0.000014 20 H -0.000956 0.001649 -0.000044 0.000005 21 O 0.000116 -0.000044 0.463854 -0.166184 22 O -0.000014 0.000005 -0.166184 0.868943 Mulliken charges and spin densities: 1 2 1 H 0.227732 -0.000021 2 C -1.571486 0.000082 3 H 0.276080 -0.000022 4 H 0.280622 -0.000032 5 C 2.110776 -0.000530 6 C -0.577574 0.000818 7 H 0.315842 0.000633 8 H 0.360023 -0.000203 9 C -0.172924 0.003546 10 H 0.312374 0.001258 11 H 0.217780 0.000178 12 C -0.467880 -0.022684 13 H 0.215649 0.010374 14 H 0.243069 0.009281 15 C -1.349882 -0.000154 16 H 0.304874 -0.000032 17 H 0.260575 0.000137 18 H 0.261819 -0.000045 19 O -0.790235 -0.000113 20 H 0.089492 -0.000005 21 O -0.151662 0.285166 22 O -0.395064 0.712369 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.787053 0.000007 5 C 2.110776 -0.000530 6 C 0.098291 0.001248 9 C 0.357230 0.004982 12 C -0.009162 -0.003029 15 C -0.522614 -0.000094 19 O -0.700743 -0.000118 21 O -0.151662 0.285166 22 O -0.395064 0.712369 Electronic spatial extent (au): = 1985.7333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3793 Y= -0.3854 Z= -1.2237 Tot= 4.5634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7792 YY= -55.5595 ZZ= -56.0235 XY= -3.5021 XZ= -0.7756 YZ= 0.5189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3252 YY= 3.8946 ZZ= 3.4306 XY= -3.5021 XZ= -0.7756 YZ= 0.5189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.0312 YYY= 1.8463 ZZZ= 1.9972 XYY= 3.7793 XXY= 4.0796 XXZ= 8.4353 XZZ= 7.5513 YZZ= 1.5984 YYZ= 3.7370 XYZ= -4.6273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2271.4550 YYYY= -272.4783 ZZZZ= -201.2871 XXXY= -36.7369 XXXZ= -51.0586 YYYX= 0.6560 YYYZ= -0.3056 ZZZX= -12.3458 ZZZY= 8.8101 XXYY= -382.8795 XXZZ= -347.3570 YYZZ= -77.8849 XXYZ= 10.1133 YYXZ= -7.3193 ZZXY= -7.0607 N-N= 4.763874087267D+02 E-N=-2.032819752108D+03 KE= 4.593167132618D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00061 0.00022 0.00020 2 C(13) -0.00005 -0.05662 -0.02020 -0.01889 3 H(1) 0.00000 0.00081 0.00029 0.00027 4 H(1) -0.00001 -0.04535 -0.01618 -0.01513 5 C(13) -0.00014 -0.15537 -0.05544 -0.05183 6 C(13) -0.00078 -0.88243 -0.31487 -0.29435 7 H(1) 0.00011 0.47179 0.16834 0.15737 8 H(1) 0.00006 0.28019 0.09998 0.09346 9 C(13) -0.00101 -1.13737 -0.40584 -0.37938 10 H(1) -0.00008 -0.35342 -0.12611 -0.11789 11 H(1) -0.00009 -0.38343 -0.13682 -0.12790 12 C(13) -0.01082 -12.15972 -4.33889 -4.05605 13 H(1) 0.00508 22.71277 8.10448 7.57616 14 H(1) 0.00498 22.27171 7.94710 7.42904 15 C(13) 0.00000 0.00468 0.00167 0.00156 16 H(1) 0.00000 -0.00308 -0.00110 -0.00103 17 H(1) 0.00000 -0.00134 -0.00048 -0.00045 18 H(1) 0.00000 -0.01075 -0.00384 -0.00359 19 O(17) 0.00000 0.00213 0.00076 0.00071 20 H(1) 0.00000 -0.00447 -0.00159 -0.00149 21 O(17) 0.03952 -23.95495 -8.54772 -7.99051 22 O(17) 0.03944 -23.91032 -8.53180 -7.97562 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000773 -0.000335 -0.000438 2 Atom 0.000838 -0.000422 -0.000416 3 Atom 0.000747 -0.000371 -0.000375 4 Atom 0.000615 -0.000306 -0.000309 5 Atom 0.001355 -0.000687 -0.000667 6 Atom 0.002388 -0.001539 -0.000848 7 Atom 0.002344 -0.001211 -0.001134 8 Atom 0.002499 -0.000965 -0.001534 9 Atom 0.008481 -0.005166 -0.003316 10 Atom 0.007114 -0.003938 -0.003176 11 Atom 0.007110 -0.003521 -0.003589 12 Atom 0.014525 -0.001627 -0.012898 13 Atom 0.006757 0.002205 -0.008962 14 Atom 0.006088 -0.002077 -0.004011 15 Atom 0.001224 -0.000592 -0.000632 16 Atom 0.001041 -0.000585 -0.000456 17 Atom 0.001422 -0.000574 -0.000848 18 Atom 0.000763 -0.000360 -0.000403 19 Atom 0.001332 -0.000744 -0.000588 20 Atom 0.000890 -0.000480 -0.000409 21 Atom -0.811123 -0.717677 1.528800 22 Atom -1.521203 -1.299742 2.820945 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000372 -0.000039 -0.000009 2 Atom 0.000171 0.000056 0.000002 3 Atom 0.000235 0.000235 0.000043 4 Atom 0.000088 0.000011 -0.000002 5 Atom 0.000222 0.000129 -0.000030 6 Atom 0.000222 0.000115 -0.000241 7 Atom 0.000951 0.001138 0.000311 8 Atom 0.001535 -0.000216 -0.000081 9 Atom 0.000760 0.000354 -0.000452 10 Atom -0.001771 -0.003304 0.000443 11 Atom -0.003392 0.002866 -0.000836 12 Atom 0.011425 0.003026 0.002621 13 Atom 0.012171 -0.004618 -0.003392 14 Atom 0.009109 0.009614 0.006777 15 Atom -0.000370 0.000259 -0.000048 16 Atom -0.000287 0.000542 -0.000086 17 Atom -0.000865 0.000230 -0.000085 18 Atom -0.000264 0.000104 -0.000022 19 Atom -0.000049 -0.000505 0.000046 20 Atom -0.000120 -0.000339 0.000025 21 Atom 0.050732 -0.040901 -0.492144 22 Atom 0.033314 -0.088560 -0.908116 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.240 -0.086 -0.080 -0.2890 0.9209 -0.2615 1 H(1) Bbb -0.0004 -0.234 -0.084 -0.078 -0.0481 0.2588 0.9647 Bcc 0.0009 0.474 0.169 0.158 0.9561 0.2913 -0.0305 Baa -0.0004 -0.060 -0.021 -0.020 -0.1378 0.9719 0.1906 2 C(13) Bbb -0.0004 -0.056 -0.020 -0.019 -0.0172 -0.1947 0.9807 Bcc 0.0009 0.116 0.041 0.039 0.9903 0.1319 0.0435 Baa -0.0004 -0.227 -0.081 -0.076 -0.2658 0.5060 0.8205 3 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 -0.0611 0.8406 -0.5382 Bcc 0.0008 0.449 0.160 0.150 0.9621 0.1932 0.1925 Baa -0.0003 -0.168 -0.060 -0.056 -0.0927 0.9339 0.3452 4 H(1) Bbb -0.0003 -0.164 -0.059 -0.055 0.0214 -0.3447 0.9385 Bcc 0.0006 0.333 0.119 0.111 0.9955 0.0944 0.0120 Baa -0.0007 -0.099 -0.035 -0.033 -0.1213 0.8232 0.5546 5 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.0084 -0.5579 0.8299 Bcc 0.0014 0.186 0.066 0.062 0.9926 0.1053 0.0607 Baa -0.0016 -0.219 -0.078 -0.073 -0.0613 0.9512 0.3024 6 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 -0.0133 -0.3038 0.9527 Bcc 0.0024 0.323 0.115 0.108 0.9980 0.0544 0.0312 Baa -0.0015 -0.795 -0.284 -0.265 -0.1112 -0.5454 0.8308 7 H(1) Bbb -0.0014 -0.766 -0.273 -0.255 -0.3474 0.8046 0.4816 Bcc 0.0029 1.561 0.557 0.521 0.9311 0.2351 0.2789 Baa -0.0015 -0.826 -0.295 -0.275 -0.3428 0.8465 -0.4073 8 H(1) Bbb -0.0015 -0.824 -0.294 -0.275 -0.1021 0.3975 0.9119 Bcc 0.0031 1.650 0.589 0.550 0.9338 0.3542 -0.0498 Baa -0.0053 -0.714 -0.255 -0.238 -0.0594 0.9715 0.2297 9 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.0144 -0.2309 0.9729 Bcc 0.0085 1.145 0.409 0.382 0.9981 0.0545 0.0277 Baa -0.0043 -2.271 -0.810 -0.758 0.2718 0.8269 0.4923 10 H(1) Bbb -0.0041 -2.186 -0.780 -0.729 0.1574 -0.5428 0.8250 Bcc 0.0084 4.457 1.591 1.487 0.9494 -0.1468 -0.2777 Baa -0.0045 -2.407 -0.859 -0.803 0.2809 0.9597 -0.0029 11 H(1) Bbb -0.0043 -2.298 -0.820 -0.767 -0.2237 0.0684 0.9722 Bcc 0.0088 4.705 1.679 1.570 0.9333 -0.2724 0.2339 Baa -0.0135 -1.810 -0.646 -0.604 -0.0290 -0.1889 0.9816 12 C(13) Bbb -0.0074 -0.993 -0.354 -0.331 -0.4733 0.8675 0.1530 Bcc 0.0209 2.803 1.000 0.935 0.8804 0.4601 0.1145 Baa -0.0102 -5.453 -1.946 -1.819 0.2481 0.0214 0.9685 13 H(1) Bbb -0.0079 -4.190 -1.495 -1.398 -0.6077 0.7820 0.1384 Bcc 0.0181 9.643 3.441 3.217 0.7544 0.6229 -0.2070 Baa -0.0103 -5.496 -1.961 -1.833 -0.2915 -0.3951 0.8712 14 H(1) Bbb -0.0079 -4.218 -1.505 -1.407 -0.6094 0.7787 0.1492 Bcc 0.0182 9.714 3.466 3.240 0.7374 0.4874 0.4677 Baa -0.0007 -0.090 -0.032 -0.030 -0.2102 -0.4768 0.8535 15 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 0.0991 0.8581 0.5038 Bcc 0.0013 0.179 0.064 0.060 0.9726 -0.1905 0.1331 Baa -0.0006 -0.341 -0.122 -0.114 0.3142 0.7571 -0.5728 16 H(1) Bbb -0.0006 -0.334 -0.119 -0.111 -0.1383 0.6334 0.7614 Bcc 0.0013 0.675 0.241 0.225 0.9392 -0.1600 0.3037 Baa -0.0009 -0.479 -0.171 -0.160 0.3516 0.9358 -0.0248 17 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.0786 0.0559 0.9953 Bcc 0.0018 0.943 0.337 0.315 0.9328 -0.3480 0.0932 Baa -0.0004 -0.224 -0.080 -0.075 0.2265 0.9665 -0.1210 18 H(1) Bbb -0.0004 -0.220 -0.078 -0.073 -0.0571 0.1372 0.9889 Bcc 0.0008 0.444 0.158 0.148 0.9723 -0.2171 0.0862 Baa -0.0008 0.055 0.020 0.018 -0.1053 0.8481 -0.5192 19 O(17) Bbb -0.0007 0.050 0.018 0.017 0.2176 0.5291 0.8202 Bcc 0.0015 -0.106 -0.038 -0.035 0.9704 -0.0266 -0.2402 Baa -0.0005 -0.265 -0.094 -0.088 0.2360 0.6288 0.7409 20 H(1) Bbb -0.0005 -0.260 -0.093 -0.087 -0.0874 0.7731 -0.6282 Bcc 0.0010 0.525 0.187 0.175 0.9678 -0.0836 -0.2374 Baa -0.8579 62.080 22.152 20.708 -0.6693 0.7298 0.1390 21 O(17) Bbb -0.7750 56.077 20.010 18.705 0.7427 0.6520 0.1525 Bcc 1.6329 -118.157 -42.162 -39.413 -0.0206 -0.2053 0.9785 Baa -1.5286 110.609 39.468 36.895 0.9341 -0.3527 -0.0546 22 O(17) Bbb -1.4855 107.491 38.356 35.855 0.3563 0.9128 0.1998 Bcc 3.0141 -218.100 -77.824 -72.750 -0.0206 -0.2061 0.9783 --------------------------------------------------------------------------------- 1\1\GINC-NODE350\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M005\\0,2\H,2.82139606 28,1.9469146805,0.3021048634\C,2.9792479568,1.0387659134,-0.2790423496 \H,2.9912562478,1.2983620384,-1.3383007752\H,3.9603884485,0.6336709062 ,-0.0229888443\C,1.8847358378,0.0182936423,0.0243178821\C,0.5155592925 ,0.6370656558,-0.2670285907\H,0.5045605559,0.9772178714,-1.3055676854\ H,0.4250392991,1.52790414,0.359915062\C,-0.6718973079,-0.2848986125,-0 .0106612371\H,-0.5885625059,-0.7202022665,0.9850041248\H,-0.6823469107 ,-1.1054823726,-0.7295353362\C,-1.9711343121,0.4772449169,-0.124739909 5\H,-2.0621660428,1.2538265256,0.6351551354\H,-2.1069524859,0.92358139 53,-1.1107573347\C,2.118524818,-1.2622800498,-0.7741201019\H,2.0263254 139,-1.0779014894,-1.8452324403\H,1.4055894218,-2.0340383538,-0.489201 8087\H,3.1239744112,-1.6453902679,-0.5877271553\O,1.8777442822,-0.2752 108614,1.4217151936\H,2.7103115653,-0.6882088569,1.6539159581\O,-3.056 9034705,-0.4568081798,0.0780174357\O,-4.216137578,0.1249726246,-0.0171 970863\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0456668\S2=0.754554 \S2-1=0.\S2A=0.750014\RMSD=7.122e-09\RMSF=1.004e-05\Dipole=1.724547,0. 1602862,-0.4728275\Quadrupole=-5.4415898,2.8961682,2.5454216,-2.622770 4,0.5144132,-0.3909173\PG=C01 [X(C6H13O3)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 4 days 18 hours 33 minutes 21.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 20:34:24 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r005-avtz.chk" ---- M005 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.8213960628,1.9469146805,0.3021048634 C,0,2.9792479568,1.0387659134,-0.2790423496 H,0,2.9912562478,1.2983620384,-1.3383007752 H,0,3.9603884485,0.6336709062,-0.0229888443 C,0,1.8847358378,0.0182936423,0.0243178821 C,0,0.5155592925,0.6370656558,-0.2670285907 H,0,0.5045605559,0.9772178714,-1.3055676854 H,0,0.4250392991,1.52790414,0.359915062 C,0,-0.6718973079,-0.2848986125,-0.0106612371 H,0,-0.5885625059,-0.7202022665,0.9850041248 H,0,-0.6823469107,-1.1054823726,-0.7295353362 C,0,-1.9711343121,0.4772449169,-0.1247399095 H,0,-2.0621660428,1.2538265256,0.6351551354 H,0,-2.1069524859,0.9235813953,-1.1107573347 C,0,2.118524818,-1.2622800498,-0.7741201019 H,0,2.0263254139,-1.0779014894,-1.8452324403 H,0,1.4055894218,-2.0340383538,-0.4892018087 H,0,3.1239744112,-1.6453902679,-0.5877271553 O,0,1.8777442822,-0.2752108614,1.4217151936 H,0,2.7103115653,-0.6882088569,1.6539159581 O,0,-3.0569034705,-0.4568081798,0.0780174357 O,0,-4.216137578,0.1249726246,-0.0171970863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5305 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5271 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4279 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5251 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.091 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5106 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4465 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3005 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7351 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.318 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3163 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8275 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0956 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4607 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.466 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2933 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5921 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1144 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.3679 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8804 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4051 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.121 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.8439 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8906 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8811 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3776 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.6031 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5729 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.6085 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5951 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6501 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7527 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2426 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.4448 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.0115 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.1567 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.4309 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.3048 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0226 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9399 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2377 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.753 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7429 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0356 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7585 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7116 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.065 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.1276 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.0326 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.5943 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.2131 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.6919 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.7903 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.4023 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.6928 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.4191 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.5993 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.7187 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.3114 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.6702 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.9882 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 174.193 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 59.1746 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.5074 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.8628 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.084 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.4545 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.398 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.6551 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.7154 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.2142 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.1611 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.4685 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -63.7503 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 178.5609 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 57.5939 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 50.4132 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.0386 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.4305 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.9209 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.4691 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -66.0618 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -70.0335 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 171.5147 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 50.9837 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -63.8625 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 59.6781 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 177.8898 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 57.1268 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -179.3325 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -61.1209 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 174.5271 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -61.9323 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 56.2794 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -179.4379 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 59.2783 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -57.9847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.821396 1.946915 0.302105 2 6 0 2.979248 1.038766 -0.279042 3 1 0 2.991256 1.298362 -1.338301 4 1 0 3.960388 0.633671 -0.022989 5 6 0 1.884736 0.018294 0.024318 6 6 0 0.515559 0.637066 -0.267029 7 1 0 0.504561 0.977218 -1.305568 8 1 0 0.425039 1.527904 0.359915 9 6 0 -0.671897 -0.284899 -0.010661 10 1 0 -0.588563 -0.720202 0.985004 11 1 0 -0.682347 -1.105482 -0.729535 12 6 0 -1.971134 0.477245 -0.124740 13 1 0 -2.062166 1.253827 0.635155 14 1 0 -2.106952 0.923581 -1.110757 15 6 0 2.118525 -1.262280 -0.774120 16 1 0 2.026325 -1.077901 -1.845232 17 1 0 1.405589 -2.034038 -0.489202 18 1 0 3.123974 -1.645390 -0.587727 19 8 0 1.877744 -0.275211 1.421715 20 1 0 2.710312 -0.688209 1.653916 21 8 0 -3.056903 -0.456808 0.078017 22 8 0 -4.216138 0.124973 -0.017197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089671 0.000000 3 H 1.772118 1.090671 0.000000 4 H 1.768502 1.091926 1.763825 0.000000 5 C 2.161961 1.526875 2.172485 2.165470 0.000000 6 C 2.712287 2.496251 2.777411 3.453464 1.530492 7 H 2.982055 2.679855 2.507561 3.702132 2.143132 8 H 2.433400 2.677967 3.085789 3.666737 2.126561 9 C 4.157152 3.892939 4.205715 4.722499 2.574786 10 H 4.382657 4.173854 4.720959 4.852008 2.754178 11 H 4.760003 4.267086 4.432203 5.007879 2.901910 12 C 5.030952 4.984516 5.174194 5.934457 3.885948 13 H 4.943731 5.128144 5.425273 6.090066 4.180634 14 H 5.228002 5.155041 5.117027 6.170893 4.247531 15 C 3.457054 2.506144 2.763485 2.747961 1.527098 16 H 3.793772 2.800231 2.614326 3.160799 2.171845 17 H 4.298681 3.458713 3.786846 3.723040 2.169182 18 H 3.713221 2.705721 3.040831 2.492516 2.162904 19 O 2.661174 2.415041 3.366560 2.692702 1.427905 20 H 2.963715 2.605973 3.602604 2.474281 1.958650 21 O 6.354723 6.228913 6.454984 7.102234 4.964716 22 O 7.276559 7.257903 7.420828 8.192337 6.101947 6 7 8 9 10 6 C 0.000000 7 H 1.092881 0.000000 8 H 1.093090 1.755965 0.000000 9 C 1.525056 2.157261 2.151012 0.000000 10 H 2.151476 3.053338 2.544034 1.089855 0.000000 11 H 2.164570 2.465401 3.057439 1.090984 1.759796 12 C 2.495883 2.788080 2.660906 1.510594 2.139373 13 H 2.799821 3.229706 2.517353 2.172004 2.488110 14 H 2.769754 2.619318 2.989827 2.174861 3.065901 15 C 2.536563 2.811168 3.455294 3.053621 3.273635 16 H 2.777455 2.613527 3.770546 3.357813 3.869861 17 H 2.824236 3.247456 3.790767 2.757615 2.806437 18 H 3.480845 3.775539 4.272245 4.073400 4.136712 19 O 2.353647 3.300346 2.547351 2.924460 2.543895 20 H 3.203641 4.049386 3.436286 3.791149 3.366161 21 O 3.752080 4.081025 4.017770 2.392837 2.642860 22 O 4.765880 4.967012 4.863225 3.567867 3.857205 11 12 13 14 15 11 H 0.000000 12 C 2.128797 0.000000 13 H 3.054934 1.090324 0.000000 14 H 2.508372 1.090822 1.777436 0.000000 15 C 2.805611 4.491431 5.078880 4.769274 0.000000 16 H 2.929581 4.621500 5.320248 4.650739 1.090769 17 H 2.297706 4.223936 4.909130 4.633767 1.088607 18 H 3.847037 5.538959 6.066049 5.851134 1.091991 19 O 3.445475 4.215635 4.298782 4.871173 2.419499 20 H 4.167144 5.141773 5.252230 5.783366 2.564201 21 O 2.590644 1.446534 2.055767 2.054524 5.306598 22 O 3.809084 2.275017 2.517830 2.506454 6.528809 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.763008 1.764540 0.000000 19 O 3.367393 2.639698 2.732826 0.000000 20 H 3.586605 2.847193 2.472302 0.957942 0.000000 21 O 5.470271 4.766890 6.329233 5.117543 5.983124 22 O 6.614905 6.040524 7.572116 6.274234 7.171442 21 22 21 O 0.000000 22 O 1.300522 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.818976 -1.943223 0.270603 2 6 0 -2.973047 -1.027849 -0.300130 3 1 0 -2.981329 -1.274601 -1.362489 4 1 0 -3.954514 -0.624212 -0.043026 5 6 0 -1.878049 -0.012979 0.019818 6 6 0 -0.508764 -0.630510 -0.273646 7 1 0 -0.494254 -0.958102 -1.316172 8 1 0 -0.422175 -1.529014 0.342826 9 6 0 0.679199 0.286269 -0.001516 10 1 0 0.592679 0.709646 0.999009 11 1 0 0.693824 1.115463 -0.710367 12 6 0 1.977613 -0.476647 -0.119733 13 1 0 2.064381 -1.262510 0.631064 14 1 0 2.116560 -0.911262 -1.110539 15 6 0 -2.106589 1.277547 -0.763980 16 1 0 -2.010494 1.105973 -1.836876 17 1 0 -1.393502 2.044593 -0.466969 18 1 0 -3.112127 1.660084 -0.576892 19 8 0 -1.876053 0.263600 1.420680 20 1 0 -2.708841 0.675175 1.654608 21 8 0 3.064120 0.453041 0.098541 22 8 0 4.222756 -0.129515 0.000821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1237619 0.5818863 0.5737507 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 476.4015298222 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 = 476.3874087267 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.38D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r005-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 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045666842 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12865160D+03 **** Warning!!: The largest beta MO coefficient is 0.14875507D+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= 7.18D+01 1.72D+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= 7.55D+00 3.02D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.76D-01 2.00D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.27D-02 1.79D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.91D-04 1.13D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.68D-06 1.38D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.50D-08 1.42D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.60D-10 1.53D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.00D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 8.82D-14 1.88D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.20D-15 5.28D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.92D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 510 with 69 vectors. Isotropic polarizability for W= 0.000000 90.78 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 -- -19.36990 -19.31674 -19.25789 -10.35573 -10.34749 Alpha occ. eigenvalues -- -10.29482 -10.29421 -10.28401 -10.28285 -1.30404 Alpha occ. eigenvalues -- -1.13668 -0.98719 -0.91673 -0.86385 -0.80247 Alpha occ. eigenvalues -- -0.78085 -0.71657 -0.67459 -0.62162 -0.61032 Alpha occ. eigenvalues -- -0.59287 -0.57872 -0.55129 -0.54526 -0.53473 Alpha occ. eigenvalues -- -0.51241 -0.49284 -0.48073 -0.46891 -0.45959 Alpha occ. eigenvalues -- -0.44686 -0.43889 -0.42668 -0.41054 -0.36844 Alpha occ. eigenvalues -- -0.36345 -0.36105 Alpha virt. eigenvalues -- 0.02386 0.03336 0.03602 0.04068 0.05203 Alpha virt. eigenvalues -- 0.05247 0.05613 0.05807 0.06124 0.07662 Alpha virt. eigenvalues -- 0.07979 0.08171 0.08573 0.09837 0.10620 Alpha virt. eigenvalues -- 0.11056 0.11422 0.11939 0.12196 0.12299 Alpha virt. eigenvalues -- 0.12815 0.13474 0.13584 0.13956 0.14225 Alpha virt. eigenvalues -- 0.14390 0.14908 0.15621 0.15725 0.16041 Alpha virt. eigenvalues -- 0.17353 0.17690 0.18393 0.18725 0.19507 Alpha virt. eigenvalues -- 0.19823 0.20502 0.20820 0.21233 0.21743 Alpha virt. eigenvalues -- 0.22390 0.22776 0.23130 0.23424 0.23786 Alpha virt. eigenvalues -- 0.24064 0.24318 0.25003 0.25352 0.25897 Alpha virt. eigenvalues -- 0.26369 0.26627 0.26908 0.28107 0.28263 Alpha virt. eigenvalues -- 0.28831 0.29619 0.29968 0.30470 0.31084 Alpha virt. eigenvalues -- 0.31211 0.31773 0.32218 0.32981 0.33501 Alpha virt. eigenvalues -- 0.34026 0.34473 0.34602 0.35290 0.35362 Alpha virt. eigenvalues -- 0.36299 0.36636 0.36833 0.37156 0.37472 Alpha virt. eigenvalues -- 0.37923 0.38258 0.38767 0.38941 0.39564 Alpha virt. eigenvalues -- 0.39868 0.40158 0.40323 0.40643 0.41426 Alpha virt. eigenvalues -- 0.41690 0.42719 0.42887 0.43237 0.43484 Alpha virt. eigenvalues -- 0.44038 0.44688 0.44904 0.45235 0.45528 Alpha virt. eigenvalues -- 0.46222 0.46421 0.47343 0.47671 0.48149 Alpha virt. eigenvalues -- 0.48684 0.49230 0.50476 0.50488 0.51369 Alpha virt. eigenvalues -- 0.51832 0.52019 0.52678 0.53015 0.53230 Alpha virt. eigenvalues -- 0.54052 0.54106 0.54395 0.55137 0.56013 Alpha virt. eigenvalues -- 0.56644 0.57078 0.57892 0.58443 0.59031 Alpha virt. eigenvalues -- 0.59885 0.60183 0.60554 0.61183 0.61871 Alpha virt. eigenvalues -- 0.62288 0.62817 0.63579 0.64411 0.64513 Alpha virt. eigenvalues -- 0.65277 0.65737 0.66789 0.66948 0.67788 Alpha virt. eigenvalues -- 0.68901 0.69845 0.70209 0.70947 0.71574 Alpha virt. eigenvalues -- 0.71778 0.72477 0.73322 0.74355 0.74459 Alpha virt. eigenvalues -- 0.75472 0.75646 0.76163 0.76705 0.77204 Alpha virt. eigenvalues -- 0.78161 0.78745 0.79405 0.79959 0.80418 Alpha virt. eigenvalues -- 0.80558 0.81339 0.81829 0.82674 0.83500 Alpha virt. eigenvalues -- 0.83737 0.83998 0.84514 0.84980 0.85278 Alpha virt. eigenvalues -- 0.86345 0.87086 0.87566 0.87787 0.88444 Alpha virt. eigenvalues -- 0.88860 0.89871 0.90279 0.91139 0.91469 Alpha virt. eigenvalues -- 0.92061 0.92493 0.92910 0.93563 0.94487 Alpha virt. eigenvalues -- 0.95161 0.95669 0.96198 0.96772 0.97229 Alpha virt. eigenvalues -- 0.97931 0.98959 0.99312 0.99592 1.00697 Alpha virt. eigenvalues -- 1.02205 1.02726 1.03020 1.03232 1.04257 Alpha virt. eigenvalues -- 1.04405 1.04817 1.05387 1.06184 1.06853 Alpha virt. eigenvalues -- 1.07762 1.07972 1.08402 1.08819 1.09118 Alpha virt. eigenvalues -- 1.10153 1.10855 1.11188 1.11811 1.12345 Alpha virt. eigenvalues -- 1.13280 1.13441 1.14613 1.14745 1.15550 Alpha virt. eigenvalues -- 1.16054 1.16701 1.17233 1.17749 1.19534 Alpha virt. eigenvalues -- 1.20403 1.20619 1.21579 1.22580 1.22810 Alpha virt. eigenvalues -- 1.23422 1.23702 1.24881 1.25813 1.26642 Alpha virt. eigenvalues -- 1.27578 1.28744 1.29112 1.29567 1.30460 Alpha virt. eigenvalues -- 1.31380 1.32532 1.32876 1.34165 1.34752 Alpha virt. eigenvalues -- 1.35353 1.36539 1.37034 1.37652 1.38360 Alpha virt. eigenvalues -- 1.39364 1.39738 1.40431 1.41254 1.42314 Alpha virt. eigenvalues -- 1.42765 1.43552 1.44203 1.44567 1.45284 Alpha virt. eigenvalues -- 1.46931 1.47319 1.48026 1.48743 1.48875 Alpha virt. eigenvalues -- 1.49529 1.50429 1.51001 1.52577 1.53040 Alpha virt. eigenvalues -- 1.53798 1.54120 1.54508 1.55393 1.56013 Alpha virt. eigenvalues -- 1.57055 1.57914 1.58009 1.58810 1.58980 Alpha virt. eigenvalues -- 1.59471 1.60129 1.60912 1.61426 1.62616 Alpha virt. eigenvalues -- 1.63621 1.64352 1.64818 1.64852 1.64994 Alpha virt. eigenvalues -- 1.65550 1.66953 1.67279 1.67827 1.68186 Alpha virt. eigenvalues -- 1.69151 1.70162 1.70472 1.71214 1.72210 Alpha virt. eigenvalues -- 1.72713 1.73107 1.74467 1.75388 1.75712 Alpha virt. eigenvalues -- 1.76653 1.77130 1.77277 1.78601 1.79117 Alpha virt. eigenvalues -- 1.80095 1.80590 1.81087 1.82006 1.82821 Alpha virt. eigenvalues -- 1.83618 1.85534 1.86266 1.87247 1.87854 Alpha virt. eigenvalues -- 1.88273 1.88810 1.89999 1.90374 1.90772 Alpha virt. eigenvalues -- 1.91756 1.93526 1.93856 1.95933 1.96550 Alpha virt. eigenvalues -- 1.97306 1.98160 1.99168 2.00447 2.01247 Alpha virt. eigenvalues -- 2.02208 2.02862 2.03910 2.04307 2.05316 Alpha virt. eigenvalues -- 2.06185 2.06898 2.07676 2.08406 2.09716 Alpha virt. eigenvalues -- 2.09916 2.10319 2.11447 2.13075 2.13296 Alpha virt. eigenvalues -- 2.13824 2.15716 2.16751 2.17641 2.18123 Alpha virt. eigenvalues -- 2.18816 2.19443 2.20533 2.21521 2.23098 Alpha virt. eigenvalues -- 2.23961 2.24067 2.24540 2.26597 2.27286 Alpha virt. eigenvalues -- 2.29878 2.30838 2.31317 2.32161 2.32797 Alpha virt. eigenvalues -- 2.33404 2.35572 2.35802 2.38325 2.39474 Alpha virt. eigenvalues -- 2.39627 2.40259 2.40989 2.42176 2.44003 Alpha virt. eigenvalues -- 2.44688 2.46515 2.48821 2.51060 2.53256 Alpha virt. eigenvalues -- 2.53922 2.54692 2.57224 2.59252 2.61278 Alpha virt. eigenvalues -- 2.62055 2.64365 2.65391 2.67266 2.69412 Alpha virt. eigenvalues -- 2.71376 2.73056 2.74370 2.75329 2.76648 Alpha virt. eigenvalues -- 2.80342 2.81246 2.82647 2.84097 2.85860 Alpha virt. eigenvalues -- 2.89038 2.91657 2.93185 2.96274 2.97228 Alpha virt. eigenvalues -- 3.00493 3.02934 3.04041 3.04637 3.05901 Alpha virt. eigenvalues -- 3.08003 3.10042 3.14596 3.18674 3.20530 Alpha virt. eigenvalues -- 3.21367 3.22035 3.24495 3.25943 3.27276 Alpha virt. eigenvalues -- 3.28135 3.30972 3.32525 3.33048 3.35017 Alpha virt. eigenvalues -- 3.35290 3.36124 3.37421 3.38351 3.39886 Alpha virt. eigenvalues -- 3.41836 3.42783 3.43780 3.47408 3.48622 Alpha virt. eigenvalues -- 3.49435 3.50232 3.52313 3.52819 3.53214 Alpha virt. eigenvalues -- 3.53986 3.55364 3.56072 3.56605 3.58284 Alpha virt. eigenvalues -- 3.58583 3.59383 3.60230 3.61515 3.62616 Alpha virt. eigenvalues -- 3.64554 3.65590 3.66213 3.67590 3.68219 Alpha virt. eigenvalues -- 3.68626 3.70760 3.71616 3.72070 3.74095 Alpha virt. eigenvalues -- 3.74583 3.75638 3.77508 3.78774 3.79107 Alpha virt. eigenvalues -- 3.79658 3.80879 3.81835 3.82706 3.84130 Alpha virt. eigenvalues -- 3.84304 3.85568 3.88270 3.89180 3.90014 Alpha virt. eigenvalues -- 3.90801 3.92810 3.93816 3.94657 3.96122 Alpha virt. eigenvalues -- 3.96307 3.97575 3.98165 4.00468 4.02262 Alpha virt. eigenvalues -- 4.03278 4.04209 4.05534 4.06398 4.07835 Alpha virt. eigenvalues -- 4.09079 4.09965 4.10613 4.11675 4.12586 Alpha virt. eigenvalues -- 4.13487 4.14698 4.15115 4.17858 4.19099 Alpha virt. eigenvalues -- 4.19610 4.21291 4.22819 4.24460 4.26376 Alpha virt. eigenvalues -- 4.27179 4.28343 4.30552 4.32166 4.32886 Alpha virt. eigenvalues -- 4.36044 4.36688 4.38298 4.39588 4.41071 Alpha virt. eigenvalues -- 4.42195 4.43880 4.45319 4.46189 4.47205 Alpha virt. eigenvalues -- 4.48479 4.49247 4.51299 4.52673 4.54804 Alpha virt. eigenvalues -- 4.55418 4.57683 4.58431 4.58694 4.60045 Alpha virt. eigenvalues -- 4.61353 4.62176 4.62845 4.65303 4.65937 Alpha virt. eigenvalues -- 4.67631 4.68289 4.69328 4.70101 4.72256 Alpha virt. eigenvalues -- 4.73825 4.75399 4.76297 4.77837 4.79600 Alpha virt. eigenvalues -- 4.80682 4.81379 4.85094 4.86246 4.87282 Alpha virt. eigenvalues -- 4.89511 4.89619 4.91567 4.93707 4.94309 Alpha virt. eigenvalues -- 4.96099 4.99346 4.99577 5.00946 5.02100 Alpha virt. eigenvalues -- 5.04271 5.04755 5.06214 5.08420 5.09338 Alpha virt. eigenvalues -- 5.10667 5.12621 5.12827 5.14365 5.16242 Alpha virt. eigenvalues -- 5.18549 5.19425 5.20415 5.21682 5.23404 Alpha virt. eigenvalues -- 5.24885 5.25648 5.27109 5.27454 5.28376 Alpha virt. eigenvalues -- 5.31018 5.32540 5.34686 5.36303 5.38781 Alpha virt. eigenvalues -- 5.39393 5.39918 5.41763 5.46279 5.46997 Alpha virt. eigenvalues -- 5.49078 5.49798 5.52192 5.53761 5.54322 Alpha virt. eigenvalues -- 5.57401 5.59302 5.59999 5.62718 5.65935 Alpha virt. eigenvalues -- 5.66422 5.67907 5.70412 5.75472 5.76731 Alpha virt. eigenvalues -- 5.81902 5.83910 5.85090 5.88735 5.90440 Alpha virt. eigenvalues -- 5.91564 5.93026 5.95780 5.96758 5.97986 Alpha virt. eigenvalues -- 5.99479 6.01571 6.01997 6.05634 6.07902 Alpha virt. eigenvalues -- 6.12317 6.14003 6.17925 6.19944 6.22547 Alpha virt. eigenvalues -- 6.24165 6.33329 6.38570 6.41990 6.44524 Alpha virt. eigenvalues -- 6.45105 6.49138 6.55246 6.58150 6.59146 Alpha virt. eigenvalues -- 6.61033 6.62319 6.64872 6.66609 6.67411 Alpha virt. eigenvalues -- 6.69703 6.72290 6.74470 6.77694 6.77908 Alpha virt. eigenvalues -- 6.79224 6.88166 6.91716 6.92402 7.05524 Alpha virt. eigenvalues -- 7.08488 7.15209 7.17365 7.18005 7.25081 Alpha virt. eigenvalues -- 7.25827 7.26779 7.34159 7.36887 7.44110 Alpha virt. eigenvalues -- 7.54969 7.66053 7.77628 7.94736 7.97245 Alpha virt. eigenvalues -- 8.26082 8.33383 13.14480 14.50599 16.73748 Alpha virt. eigenvalues -- 17.35998 17.68288 17.79554 18.03039 18.44872 Alpha virt. eigenvalues -- 19.39018 Beta occ. eigenvalues -- -19.36100 -19.29996 -19.25789 -10.35573 -10.34786 Beta occ. eigenvalues -- -10.29483 -10.29422 -10.28401 -10.28285 -1.27570 Beta occ. eigenvalues -- -1.13668 -0.96079 -0.91253 -0.85680 -0.80246 Beta occ. eigenvalues -- -0.77323 -0.71374 -0.67414 -0.60406 -0.59381 Beta occ. eigenvalues -- -0.58482 -0.57063 -0.54729 -0.53466 -0.51896 Beta occ. eigenvalues -- -0.50926 -0.49090 -0.46896 -0.45947 -0.45176 Beta occ. eigenvalues -- -0.44477 -0.43703 -0.42193 -0.40990 -0.36812 Beta occ. eigenvalues -- -0.34446 Beta virt. eigenvalues -- -0.02727 0.02388 0.03358 0.03617 0.04099 Beta virt. eigenvalues -- 0.05259 0.05265 0.05633 0.05866 0.06156 Beta virt. eigenvalues -- 0.07749 0.07991 0.08174 0.08713 0.09849 Beta virt. eigenvalues -- 0.10630 0.11054 0.11451 0.11952 0.12244 Beta virt. eigenvalues -- 0.12305 0.12892 0.13483 0.13632 0.13976 Beta virt. eigenvalues -- 0.14282 0.14502 0.14967 0.15691 0.15737 Beta virt. eigenvalues -- 0.16072 0.17490 0.17683 0.18429 0.18848 Beta virt. eigenvalues -- 0.19607 0.19993 0.20623 0.21054 0.21315 Beta virt. eigenvalues -- 0.21864 0.22484 0.22832 0.23172 0.23600 Beta virt. eigenvalues -- 0.24048 0.24360 0.24434 0.25054 0.25420 Beta virt. eigenvalues -- 0.26032 0.26515 0.26796 0.27066 0.28136 Beta virt. eigenvalues -- 0.28279 0.28891 0.29654 0.30117 0.30524 Beta virt. eigenvalues -- 0.31146 0.31390 0.31793 0.32241 0.32998 Beta virt. eigenvalues -- 0.33539 0.34109 0.34488 0.34642 0.35355 Beta virt. eigenvalues -- 0.35466 0.36320 0.36655 0.36906 0.37217 Beta virt. eigenvalues -- 0.37505 0.37994 0.38282 0.38782 0.38992 Beta virt. eigenvalues -- 0.39576 0.39877 0.40181 0.40355 0.40646 Beta virt. eigenvalues -- 0.41441 0.41692 0.42721 0.42898 0.43284 Beta virt. eigenvalues -- 0.43536 0.44066 0.44740 0.44958 0.45284 Beta virt. eigenvalues -- 0.45541 0.46254 0.46439 0.47358 0.47687 Beta virt. eigenvalues -- 0.48178 0.48690 0.49250 0.50497 0.50511 Beta virt. eigenvalues -- 0.51405 0.51876 0.52043 0.52738 0.53028 Beta virt. eigenvalues -- 0.53237 0.54078 0.54159 0.54409 0.55176 Beta virt. eigenvalues -- 0.56062 0.56673 0.57093 0.57918 0.58470 Beta virt. eigenvalues -- 0.59062 0.59900 0.60204 0.60632 0.61237 Beta virt. eigenvalues -- 0.61884 0.62306 0.62824 0.63607 0.64484 Beta virt. eigenvalues -- 0.64574 0.65334 0.66013 0.66831 0.66978 Beta virt. eigenvalues -- 0.67823 0.68939 0.69918 0.70288 0.70989 Beta virt. eigenvalues -- 0.71612 0.71810 0.72547 0.73403 0.74406 Beta virt. eigenvalues -- 0.74506 0.75507 0.75800 0.76215 0.76845 Beta virt. eigenvalues -- 0.77558 0.78206 0.78760 0.79420 0.80082 Beta virt. eigenvalues -- 0.80475 0.80801 0.81375 0.81945 0.83012 Beta virt. eigenvalues -- 0.83577 0.83839 0.84041 0.84694 0.85053 Beta virt. eigenvalues -- 0.85379 0.86421 0.87176 0.87588 0.87819 Beta virt. eigenvalues -- 0.88475 0.88875 0.89959 0.90326 0.91168 Beta virt. eigenvalues -- 0.91536 0.92092 0.92596 0.92932 0.93610 Beta virt. eigenvalues -- 0.94525 0.95179 0.95694 0.96223 0.96805 Beta virt. eigenvalues -- 0.97244 0.97970 0.98980 0.99371 0.99613 Beta virt. eigenvalues -- 1.00767 1.02282 1.02755 1.03094 1.03308 Beta virt. eigenvalues -- 1.04326 1.04540 1.04859 1.05397 1.06239 Beta virt. eigenvalues -- 1.06922 1.07849 1.08059 1.08456 1.08878 Beta virt. eigenvalues -- 1.09229 1.10226 1.11021 1.11243 1.11876 Beta virt. eigenvalues -- 1.12405 1.13307 1.13513 1.14628 1.14784 Beta virt. eigenvalues -- 1.15571 1.16142 1.16787 1.17379 1.17752 Beta virt. eigenvalues -- 1.19545 1.20416 1.20645 1.21617 1.22621 Beta virt. eigenvalues -- 1.22874 1.23493 1.23771 1.24939 1.25935 Beta virt. eigenvalues -- 1.26686 1.27613 1.28875 1.29197 1.29689 Beta virt. eigenvalues -- 1.30598 1.31393 1.32573 1.33202 1.34320 Beta virt. eigenvalues -- 1.34844 1.35358 1.36748 1.37086 1.37806 Beta virt. eigenvalues -- 1.38413 1.39417 1.39827 1.40578 1.41286 Beta virt. eigenvalues -- 1.42402 1.42848 1.43616 1.44285 1.44615 Beta virt. eigenvalues -- 1.45290 1.47002 1.47403 1.48140 1.48803 Beta virt. eigenvalues -- 1.48912 1.49575 1.50466 1.51062 1.52627 Beta virt. eigenvalues -- 1.53083 1.53818 1.54186 1.54531 1.55471 Beta virt. eigenvalues -- 1.56069 1.57106 1.57962 1.58052 1.58873 Beta virt. eigenvalues -- 1.59044 1.59515 1.60171 1.60959 1.61455 Beta virt. eigenvalues -- 1.62732 1.63653 1.64382 1.64858 1.64906 Beta virt. eigenvalues -- 1.65075 1.65609 1.67028 1.67353 1.67875 Beta virt. eigenvalues -- 1.68207 1.69188 1.70207 1.70534 1.71289 Beta virt. eigenvalues -- 1.72275 1.72731 1.73119 1.74489 1.75407 Beta virt. eigenvalues -- 1.75798 1.76683 1.77150 1.77358 1.78660 Beta virt. eigenvalues -- 1.79198 1.80111 1.80643 1.81137 1.82058 Beta virt. eigenvalues -- 1.82896 1.83712 1.85577 1.86305 1.87298 Beta virt. eigenvalues -- 1.87871 1.88326 1.88850 1.90078 1.90407 Beta virt. eigenvalues -- 1.90822 1.91794 1.93693 1.93942 1.96008 Beta virt. eigenvalues -- 1.96722 1.97433 1.98264 1.99330 2.00543 Beta virt. eigenvalues -- 2.01350 2.02760 2.03067 2.04168 2.04701 Beta virt. eigenvalues -- 2.05465 2.06353 2.07698 2.07777 2.08973 Beta virt. eigenvalues -- 2.10020 2.10452 2.10607 2.11602 2.13267 Beta virt. eigenvalues -- 2.13525 2.14246 2.16352 2.17007 2.17803 Beta virt. eigenvalues -- 2.18254 2.19392 2.19830 2.20804 2.21685 Beta virt. eigenvalues -- 2.23290 2.24103 2.24513 2.24838 2.27090 Beta virt. eigenvalues -- 2.27538 2.30134 2.31084 2.31604 2.32243 Beta virt. eigenvalues -- 2.32928 2.33830 2.35668 2.35993 2.38721 Beta virt. eigenvalues -- 2.39589 2.39890 2.40428 2.41170 2.42430 Beta virt. eigenvalues -- 2.44143 2.44803 2.46681 2.49094 2.51115 Beta virt. eigenvalues -- 2.53353 2.54093 2.54896 2.57328 2.59296 Beta virt. eigenvalues -- 2.61516 2.62289 2.64706 2.65596 2.67445 Beta virt. eigenvalues -- 2.69908 2.71725 2.73262 2.74543 2.75726 Beta virt. eigenvalues -- 2.76756 2.80533 2.81532 2.83113 2.84510 Beta virt. eigenvalues -- 2.85964 2.89068 2.91712 2.93429 2.96419 Beta virt. eigenvalues -- 2.97342 3.00683 3.03297 3.04096 3.04954 Beta virt. eigenvalues -- 3.06069 3.08103 3.10167 3.14755 3.18724 Beta virt. eigenvalues -- 3.21487 3.22027 3.22489 3.24703 3.26320 Beta virt. eigenvalues -- 3.27302 3.28206 3.31095 3.32548 3.33193 Beta virt. eigenvalues -- 3.35202 3.35441 3.36261 3.37550 3.38484 Beta virt. eigenvalues -- 3.40017 3.41865 3.42803 3.43893 3.47438 Beta virt. eigenvalues -- 3.48645 3.49496 3.50285 3.52366 3.52868 Beta virt. eigenvalues -- 3.53273 3.53992 3.55391 3.56113 3.56678 Beta virt. eigenvalues -- 3.58327 3.58623 3.59451 3.60306 3.61602 Beta virt. eigenvalues -- 3.62620 3.64618 3.65620 3.66222 3.67631 Beta virt. eigenvalues -- 3.68239 3.68649 3.70774 3.71674 3.72149 Beta virt. eigenvalues -- 3.74128 3.74604 3.75689 3.77537 3.78835 Beta virt. eigenvalues -- 3.79152 3.79708 3.80890 3.81897 3.82736 Beta virt. eigenvalues -- 3.84219 3.84375 3.85611 3.88303 3.89263 Beta virt. eigenvalues -- 3.90031 3.90855 3.92840 3.94007 3.94680 Beta virt. eigenvalues -- 3.96172 3.96337 3.97604 3.98368 4.00598 Beta virt. eigenvalues -- 4.02490 4.03324 4.04332 4.05578 4.06463 Beta virt. eigenvalues -- 4.07859 4.09132 4.10062 4.10837 4.11723 Beta virt. eigenvalues -- 4.12679 4.13743 4.15170 4.15480 4.18020 Beta virt. eigenvalues -- 4.19146 4.19667 4.21715 4.22953 4.24606 Beta virt. eigenvalues -- 4.26459 4.27270 4.28692 4.30648 4.32358 Beta virt. eigenvalues -- 4.32967 4.36409 4.36857 4.39147 4.40193 Beta virt. eigenvalues -- 4.41519 4.42482 4.44021 4.45415 4.46382 Beta virt. eigenvalues -- 4.47603 4.48562 4.49595 4.52037 4.52787 Beta virt. eigenvalues -- 4.54848 4.55584 4.57828 4.58786 4.58977 Beta virt. eigenvalues -- 4.60157 4.61859 4.62375 4.63001 4.65727 Beta virt. eigenvalues -- 4.66235 4.67708 4.68365 4.69541 4.70338 Beta virt. eigenvalues -- 4.72354 4.73939 4.75432 4.76413 4.77939 Beta virt. eigenvalues -- 4.79649 4.80752 4.81433 4.85180 4.86304 Beta virt. eigenvalues -- 4.87331 4.89616 4.89689 4.91633 4.93757 Beta virt. eigenvalues -- 4.94499 4.96174 4.99426 4.99697 5.01080 Beta virt. eigenvalues -- 5.02215 5.04317 5.04830 5.06249 5.08455 Beta virt. eigenvalues -- 5.09368 5.10726 5.12656 5.12884 5.14405 Beta virt. eigenvalues -- 5.16256 5.18593 5.19480 5.20492 5.21734 Beta virt. eigenvalues -- 5.23480 5.24947 5.25668 5.27144 5.27487 Beta virt. eigenvalues -- 5.28402 5.31057 5.32569 5.34712 5.36323 Beta virt. eigenvalues -- 5.38812 5.39459 5.39958 5.41811 5.46295 Beta virt. eigenvalues -- 5.47043 5.49096 5.49825 5.52221 5.53818 Beta virt. eigenvalues -- 5.54362 5.57485 5.59386 5.60054 5.62759 Beta virt. eigenvalues -- 5.65952 5.66661 5.68174 5.70703 5.75634 Beta virt. eigenvalues -- 5.76797 5.82080 5.83960 5.85790 5.88948 Beta virt. eigenvalues -- 5.90547 5.91912 5.93059 5.96656 5.97422 Beta virt. eigenvalues -- 5.98758 5.99630 6.02133 6.02551 6.05652 Beta virt. eigenvalues -- 6.07958 6.12659 6.14181 6.21758 6.22795 Beta virt. eigenvalues -- 6.24609 6.26169 6.33900 6.40667 6.42200 Beta virt. eigenvalues -- 6.46195 6.46744 6.49274 6.55283 6.59368 Beta virt. eigenvalues -- 6.60256 6.62261 6.62985 6.64976 6.66670 Beta virt. eigenvalues -- 6.69465 6.69868 6.74525 6.77749 6.78258 Beta virt. eigenvalues -- 6.79214 6.82666 6.89995 6.94729 6.96549 Beta virt. eigenvalues -- 7.05589 7.08637 7.17783 7.18923 7.19389 Beta virt. eigenvalues -- 7.26015 7.26876 7.28727 7.35375 7.36967 Beta virt. eigenvalues -- 7.47278 7.54974 7.66067 7.78649 7.95675 Beta virt. eigenvalues -- 7.97517 8.27092 8.33401 13.17464 14.52033 Beta virt. eigenvalues -- 16.73749 17.35993 17.68289 17.79546 18.03040 Beta virt. eigenvalues -- 18.44863 19.39017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405491 0.469784 0.010697 -0.010240 -0.044859 -0.028523 2 C 0.469784 6.839434 0.426534 0.426117 -0.381288 0.028020 3 H 0.010697 0.426534 0.355871 0.009497 -0.010588 -0.032518 4 H -0.010240 0.426117 0.009497 0.370794 -0.064322 0.025352 5 C -0.044859 -0.381288 -0.010588 -0.064322 6.395410 -0.906481 6 C -0.028523 0.028020 -0.032518 0.025352 -0.906481 6.867041 7 H -0.012985 0.019534 -0.002924 0.001773 -0.220122 0.518050 8 H -0.036264 -0.122837 -0.011248 -0.005961 -0.066149 0.394555 9 C 0.005767 -0.039675 0.007079 -0.002796 0.165729 -0.164641 10 H 0.003108 0.004902 0.000170 -0.000868 -0.016384 0.000653 11 H 0.000433 -0.004219 0.001626 -0.000555 0.044790 -0.078383 12 C 0.001501 -0.020250 0.001868 0.000211 -0.030449 -0.053073 13 H -0.000242 0.001131 0.000846 0.000045 0.004061 -0.033527 14 H 0.000698 -0.002534 -0.000661 -0.000053 -0.000182 -0.013245 15 C -0.010418 -0.054700 -0.017842 -0.020862 -0.241250 -0.022143 16 H -0.003714 -0.044475 -0.010046 0.002146 0.005964 0.036306 17 H -0.000388 -0.004729 0.002521 -0.004031 0.004635 -0.101791 18 H -0.001179 -0.017395 -0.003764 -0.008271 -0.119252 0.015047 19 O 0.015068 0.067783 0.001081 0.002177 -0.713230 0.176476 20 H 0.008550 -0.020862 -0.004238 -0.000796 0.084180 -0.058719 21 O -0.000012 0.001023 -0.000067 0.000023 -0.003534 -0.003665 22 O -0.000004 0.000187 0.000028 -0.000002 0.002546 0.012786 7 8 9 10 11 12 1 H -0.012985 -0.036264 0.005767 0.003108 0.000433 0.001501 2 C 0.019534 -0.122837 -0.039675 0.004902 -0.004219 -0.020250 3 H -0.002924 -0.011248 0.007079 0.000170 0.001626 0.001868 4 H 0.001773 -0.005961 -0.002796 -0.000868 -0.000555 0.000211 5 C -0.220122 -0.066149 0.165729 -0.016384 0.044790 -0.030449 6 C 0.518050 0.394555 -0.164641 0.000653 -0.078383 -0.053073 7 H 0.492574 0.027437 -0.063041 0.014507 -0.043087 -0.056160 8 H 0.027437 0.557569 -0.095959 -0.025077 0.003011 -0.025996 9 C -0.063041 -0.095959 6.005391 0.382700 0.411506 -0.262709 10 H 0.014507 -0.025077 0.382700 0.617742 -0.077839 -0.133863 11 H -0.043087 0.003011 0.411506 -0.077839 0.624639 -0.043790 12 C -0.056160 -0.025996 -0.262709 -0.133863 -0.043790 6.424679 13 H -0.020204 0.007688 -0.056789 -0.090977 0.042037 0.433440 14 H 0.004155 -0.020444 0.021345 0.057068 -0.056444 0.263314 15 C -0.011501 0.046509 -0.026442 -0.006349 -0.022748 -0.019676 16 H 0.003686 0.007771 -0.011978 -0.001548 -0.008253 0.004143 17 H -0.014470 0.003389 0.018839 -0.012651 -0.009316 0.000364 18 H 0.004392 0.002989 0.005668 -0.000448 0.006759 -0.000614 19 O 0.038866 -0.007925 -0.006907 -0.006137 0.006503 0.004579 20 H -0.003188 -0.000558 0.006636 0.002725 -0.003045 0.000470 21 O 0.004848 0.005609 -0.076512 -0.022340 -0.008501 0.074359 22 O 0.002016 0.001867 -0.050286 -0.001468 -0.002905 -0.094468 13 14 15 16 17 18 1 H -0.000242 0.000698 -0.010418 -0.003714 -0.000388 -0.001179 2 C 0.001131 -0.002534 -0.054700 -0.044475 -0.004729 -0.017395 3 H 0.000846 -0.000661 -0.017842 -0.010046 0.002521 -0.003764 4 H 0.000045 -0.000053 -0.020862 0.002146 -0.004031 -0.008271 5 C 0.004061 -0.000182 -0.241250 0.005964 0.004635 -0.119252 6 C -0.033527 -0.013245 -0.022143 0.036306 -0.101791 0.015047 7 H -0.020204 0.004155 -0.011501 0.003686 -0.014470 0.004392 8 H 0.007688 -0.020444 0.046509 0.007771 0.003389 0.002989 9 C -0.056789 0.021345 -0.026442 -0.011978 0.018839 0.005668 10 H -0.090977 0.057068 -0.006349 -0.001548 -0.012651 -0.000448 11 H 0.042037 -0.056444 -0.022748 -0.008253 -0.009316 0.006759 12 C 0.433440 0.263314 -0.019676 0.004143 0.000364 -0.000614 13 H 0.711490 -0.247856 -0.004598 -0.000427 -0.000662 -0.000040 14 H -0.247856 0.699016 0.006501 0.000776 0.000430 0.000038 15 C -0.004598 0.006501 6.471745 0.362424 0.393327 0.466600 16 H -0.000427 0.000776 0.362424 0.370937 -0.009170 -0.008835 17 H -0.000662 0.000430 0.393327 -0.009170 0.463402 -0.030462 18 H -0.000040 0.000038 0.466600 -0.008835 -0.030462 0.434152 19 O 0.000092 -0.001402 0.053591 -0.002018 0.023989 0.004732 20 H -0.000116 -0.000007 0.007195 0.001602 0.016006 -0.011978 21 O 0.000250 0.020822 0.001019 -0.000132 0.000128 0.000047 22 O 0.038711 0.025595 -0.000499 -0.000031 0.000065 -0.000007 19 20 21 22 1 H 0.015068 0.008550 -0.000012 -0.000004 2 C 0.067783 -0.020862 0.001023 0.000187 3 H 0.001081 -0.004238 -0.000067 0.000028 4 H 0.002177 -0.000796 0.000023 -0.000002 5 C -0.713230 0.084180 -0.003534 0.002546 6 C 0.176476 -0.058719 -0.003665 0.012786 7 H 0.038866 -0.003188 0.004848 0.002016 8 H -0.007925 -0.000558 0.005609 0.001867 9 C -0.006907 0.006636 -0.076512 -0.050286 10 H -0.006137 0.002725 -0.022340 -0.001468 11 H 0.006503 -0.003045 -0.008501 -0.002905 12 C 0.004579 0.000470 0.074359 -0.094468 13 H 0.000092 -0.000116 0.000250 0.038711 14 H -0.001402 -0.000007 0.020822 0.025595 15 C 0.053591 0.007195 0.001019 -0.000499 16 H -0.002018 0.001602 -0.000132 -0.000031 17 H 0.023989 0.016006 0.000128 0.000065 18 H 0.004732 -0.011978 0.000047 -0.000007 19 O 8.987358 0.145322 0.000353 -0.000117 20 H 0.145322 0.741291 -0.000026 0.000063 21 O 0.000353 -0.000026 8.433084 -0.275117 22 O -0.000117 0.000063 -0.275117 8.736101 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000172 -0.000076 -0.000053 -0.000188 0.000746 -0.000349 2 C -0.000076 0.000742 0.000312 0.000749 -0.003685 0.001417 3 H -0.000053 0.000312 0.000100 0.000310 0.000854 -0.000110 4 H -0.000188 0.000749 0.000310 0.000545 0.002060 -0.000565 5 C 0.000746 -0.003685 0.000854 0.002060 0.005318 0.007281 6 C -0.000349 0.001417 -0.000110 -0.000565 0.007281 0.015483 7 H 0.000000 0.000435 -0.000058 0.000287 0.004150 0.000910 8 H -0.000563 0.000097 -0.000334 -0.000676 -0.020893 -0.002640 9 C 0.000039 -0.000737 -0.000151 -0.000400 0.005396 -0.014805 10 H -0.000032 0.000854 0.000078 -0.000104 -0.004937 -0.000675 11 H 0.000077 -0.000297 -0.000159 0.000023 -0.002149 0.002442 12 C 0.000078 -0.000016 -0.000052 -0.000112 0.008599 0.000452 13 H 0.000010 -0.000352 -0.000094 -0.000031 -0.000049 0.002428 14 H -0.000006 0.000140 0.000111 0.000020 0.000617 -0.006100 15 C 0.000065 -0.000151 -0.000387 -0.000759 -0.004006 -0.002744 16 H -0.000036 0.000504 0.000092 0.000082 0.004704 0.000353 17 H -0.000049 0.000037 0.000129 0.000165 0.005345 0.002693 18 H 0.000153 -0.000799 -0.000623 -0.001286 -0.012773 -0.001783 19 O -0.000008 0.000486 -0.000132 -0.000349 0.000923 -0.001232 20 H -0.000013 0.000458 0.000136 0.000198 0.002434 -0.000954 21 O 0.000017 -0.000028 0.000013 -0.000002 -0.000121 -0.001745 22 O -0.000005 -0.000009 -0.000003 0.000000 -0.000344 0.001062 7 8 9 10 11 12 1 H 0.000000 -0.000563 0.000039 -0.000032 0.000077 0.000078 2 C 0.000435 0.000097 -0.000737 0.000854 -0.000297 -0.000016 3 H -0.000058 -0.000334 -0.000151 0.000078 -0.000159 -0.000052 4 H 0.000287 -0.000676 -0.000400 -0.000104 0.000023 -0.000112 5 C 0.004150 -0.020893 0.005396 -0.004937 -0.002149 0.008599 6 C 0.000910 -0.002640 -0.014805 -0.000675 0.002442 0.000452 7 H -0.001261 -0.003918 -0.000420 -0.006016 0.004663 0.004703 8 H -0.003918 0.028390 -0.000111 0.009992 -0.002772 -0.005966 9 C -0.000420 -0.000111 0.048196 0.002789 -0.005881 -0.023560 10 H -0.006016 0.009992 0.002789 -0.005700 0.008470 -0.006647 11 H 0.004663 -0.002772 -0.005881 0.008470 -0.004690 -0.005729 12 C 0.004703 -0.005966 -0.023560 -0.006647 -0.005729 0.005190 13 H 0.003179 -0.005707 -0.019564 0.003970 -0.004353 0.010857 14 H -0.005299 0.002808 -0.003452 -0.003304 0.006868 0.007043 15 C -0.000857 0.001556 0.001539 -0.000368 0.002035 -0.000470 16 H -0.000344 -0.000088 -0.001146 -0.000447 0.000283 -0.000335 17 H 0.000592 -0.000997 -0.001452 -0.000893 -0.001146 -0.000773 18 H 0.000418 0.000733 0.002169 0.000996 -0.000173 0.000109 19 O -0.000051 0.001083 -0.000137 -0.000666 0.000861 -0.000565 20 H -0.000241 -0.000361 0.000111 -0.000147 -0.000172 0.000148 21 O -0.000186 0.000188 0.028807 0.004377 0.001154 -0.020860 22 O -0.000052 -0.000023 -0.013684 -0.000332 0.000820 0.005221 13 14 15 16 17 18 1 H 0.000010 -0.000006 0.000065 -0.000036 -0.000049 0.000153 2 C -0.000352 0.000140 -0.000151 0.000504 0.000037 -0.000799 3 H -0.000094 0.000111 -0.000387 0.000092 0.000129 -0.000623 4 H -0.000031 0.000020 -0.000759 0.000082 0.000165 -0.001286 5 C -0.000049 0.000617 -0.004006 0.004704 0.005345 -0.012773 6 C 0.002428 -0.006100 -0.002744 0.000353 0.002693 -0.001783 7 H 0.003179 -0.005299 -0.000857 -0.000344 0.000592 0.000418 8 H -0.005707 0.002808 0.001556 -0.000088 -0.000997 0.000733 9 C -0.019564 -0.003452 0.001539 -0.001146 -0.001452 0.002169 10 H 0.003970 -0.003304 -0.000368 -0.000447 -0.000893 0.000996 11 H -0.004353 0.006868 0.002035 0.000283 -0.001146 -0.000173 12 C 0.010857 0.007043 -0.000470 -0.000335 -0.000773 0.000109 13 H 0.038049 -0.015414 0.000611 0.000024 -0.000156 0.000121 14 H -0.015414 0.029937 -0.000538 -0.000011 0.000208 -0.000141 15 C 0.000611 -0.000538 0.006301 -0.002986 -0.004117 0.006332 16 H 0.000024 -0.000011 -0.002986 0.000343 0.001973 -0.002788 17 H -0.000156 0.000208 -0.004117 0.001973 0.003835 -0.005699 18 H 0.000121 -0.000141 0.006332 -0.002788 -0.005699 0.015458 19 O 0.000237 -0.000199 0.000416 -0.000420 -0.000431 0.001070 20 H -0.000076 0.000054 -0.001658 0.000191 0.000756 -0.001522 21 O -0.012861 -0.011563 0.000100 0.000030 0.000119 -0.000015 22 O 0.009547 0.007502 -0.000066 -0.000009 -0.000003 -0.000001 19 20 21 22 1 H -0.000008 -0.000013 0.000017 -0.000005 2 C 0.000486 0.000458 -0.000028 -0.000009 3 H -0.000132 0.000136 0.000013 -0.000003 4 H -0.000349 0.000198 -0.000002 0.000000 5 C 0.000923 0.002434 -0.000121 -0.000344 6 C -0.001232 -0.000954 -0.001745 0.001062 7 H -0.000051 -0.000241 -0.000186 -0.000052 8 H 0.001083 -0.000361 0.000188 -0.000023 9 C -0.000137 0.000111 0.028807 -0.013684 10 H -0.000666 -0.000147 0.004377 -0.000332 11 H 0.000861 -0.000172 0.001154 0.000820 12 C -0.000565 0.000148 -0.020860 0.005221 13 H 0.000237 -0.000076 -0.012861 0.009547 14 H -0.000199 0.000054 -0.011563 0.007502 15 C 0.000416 -0.001658 0.000100 -0.000066 16 H -0.000420 0.000191 0.000030 -0.000009 17 H -0.000431 0.000756 0.000119 -0.000003 18 H 0.001070 -0.001522 -0.000015 -0.000001 19 O -0.000145 -0.000956 0.000116 -0.000014 20 H -0.000956 0.001649 -0.000044 0.000005 21 O 0.000116 -0.000044 0.463855 -0.166184 22 O -0.000014 0.000005 -0.166184 0.868943 Mulliken charges and spin densities: 1 2 1 H 0.227733 -0.000021 2 C -1.571487 0.000082 3 H 0.276080 -0.000022 4 H 0.280622 -0.000032 5 C 2.110776 -0.000530 6 C -0.577574 0.000818 7 H 0.315842 0.000633 8 H 0.360023 -0.000203 9 C -0.172924 0.003546 10 H 0.312374 0.001258 11 H 0.217780 0.000178 12 C -0.467880 -0.022685 13 H 0.215649 0.010374 14 H 0.243069 0.009281 15 C -1.349882 -0.000154 16 H 0.304874 -0.000032 17 H 0.260575 0.000137 18 H 0.261818 -0.000045 19 O -0.790234 -0.000113 20 H 0.089492 -0.000005 21 O -0.151662 0.285166 22 O -0.395064 0.712369 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.787053 0.000007 5 C 2.110776 -0.000530 6 C 0.098291 0.001248 9 C 0.357230 0.004982 12 C -0.009163 -0.003030 15 C -0.522614 -0.000094 19 O -0.700742 -0.000118 21 O -0.151662 0.285166 22 O -0.395064 0.712369 APT charges: 1 1 H -0.004510 2 C -0.018470 3 H -0.002804 4 H -0.027882 5 C 0.516444 6 C 0.058070 7 H -0.023291 8 H -0.024919 9 C 0.018737 10 H 0.014740 11 H -0.011173 12 C 0.452240 13 H -0.025566 14 H -0.028995 15 C -0.028838 16 H -0.001270 17 H 0.000891 18 H -0.022217 19 O -0.631404 20 H 0.234057 21 O -0.328235 22 O -0.115606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.053666 5 C 0.516444 6 C 0.009860 9 C 0.022304 12 C 0.397679 15 C -0.051435 19 O -0.397347 21 O -0.328235 22 O -0.115606 Electronic spatial extent (au): = 1985.7333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3793 Y= -0.3854 Z= -1.2237 Tot= 4.5633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7792 YY= -55.5595 ZZ= -56.0235 XY= -3.5021 XZ= -0.7756 YZ= 0.5189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3252 YY= 3.8946 ZZ= 3.4306 XY= -3.5021 XZ= -0.7756 YZ= 0.5189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.0312 YYY= 1.8463 ZZZ= 1.9972 XYY= 3.7793 XXY= 4.0796 XXZ= 8.4353 XZZ= 7.5513 YZZ= 1.5984 YYZ= 3.7370 XYZ= -4.6273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2271.4550 YYYY= -272.4783 ZZZZ= -201.2871 XXXY= -36.7369 XXXZ= -51.0586 YYYX= 0.6560 YYYZ= -0.3056 ZZZX= -12.3458 ZZZY= 8.8101 XXYY= -382.8795 XXZZ= -347.3570 YYZZ= -77.8849 XXYZ= 10.1134 YYXZ= -7.3193 ZZXY= -7.0607 N-N= 4.763874087267D+02 E-N=-2.032819744915D+03 KE= 4.593167093039D+02 Exact polarizability: 112.295 -1.183 82.640 0.498 0.309 77.405 Approx polarizability: 101.113 -2.935 90.290 -0.573 1.121 88.861 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00061 0.00022 0.00020 2 C(13) -0.00005 -0.05662 -0.02020 -0.01889 3 H(1) 0.00000 0.00081 0.00029 0.00027 4 H(1) -0.00001 -0.04535 -0.01618 -0.01513 5 C(13) -0.00014 -0.15537 -0.05544 -0.05183 6 C(13) -0.00078 -0.88244 -0.31488 -0.29435 7 H(1) 0.00011 0.47179 0.16835 0.15737 8 H(1) 0.00006 0.28019 0.09998 0.09346 9 C(13) -0.00101 -1.13736 -0.40584 -0.37938 10 H(1) -0.00008 -0.35342 -0.12611 -0.11789 11 H(1) -0.00009 -0.38343 -0.13682 -0.12790 12 C(13) -0.01082 -12.15974 -4.33890 -4.05605 13 H(1) 0.00508 22.71276 8.10448 7.57616 14 H(1) 0.00498 22.27178 7.94712 7.42907 15 C(13) 0.00000 0.00468 0.00167 0.00156 16 H(1) 0.00000 -0.00308 -0.00110 -0.00103 17 H(1) 0.00000 -0.00134 -0.00048 -0.00045 18 H(1) 0.00000 -0.01075 -0.00384 -0.00359 19 O(17) 0.00000 0.00213 0.00076 0.00071 20 H(1) 0.00000 -0.00447 -0.00159 -0.00149 21 O(17) 0.03952 -23.95498 -8.54773 -7.99052 22 O(17) 0.03944 -23.91032 -8.53180 -7.97562 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000773 -0.000335 -0.000438 2 Atom 0.000838 -0.000422 -0.000416 3 Atom 0.000747 -0.000371 -0.000375 4 Atom 0.000615 -0.000306 -0.000309 5 Atom 0.001355 -0.000687 -0.000667 6 Atom 0.002388 -0.001539 -0.000848 7 Atom 0.002344 -0.001211 -0.001134 8 Atom 0.002499 -0.000965 -0.001534 9 Atom 0.008481 -0.005166 -0.003316 10 Atom 0.007114 -0.003938 -0.003176 11 Atom 0.007110 -0.003521 -0.003589 12 Atom 0.014525 -0.001627 -0.012898 13 Atom 0.006757 0.002205 -0.008962 14 Atom 0.006088 -0.002077 -0.004011 15 Atom 0.001224 -0.000592 -0.000632 16 Atom 0.001041 -0.000585 -0.000456 17 Atom 0.001422 -0.000574 -0.000848 18 Atom 0.000763 -0.000360 -0.000403 19 Atom 0.001332 -0.000744 -0.000588 20 Atom 0.000890 -0.000480 -0.000409 21 Atom -0.811123 -0.717679 1.528803 22 Atom -1.521203 -1.299748 2.820951 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000372 -0.000039 -0.000009 2 Atom 0.000171 0.000056 0.000002 3 Atom 0.000235 0.000235 0.000043 4 Atom 0.000088 0.000011 -0.000002 5 Atom 0.000222 0.000129 -0.000030 6 Atom 0.000222 0.000115 -0.000241 7 Atom 0.000951 0.001138 0.000311 8 Atom 0.001535 -0.000216 -0.000081 9 Atom 0.000760 0.000354 -0.000452 10 Atom -0.001771 -0.003304 0.000443 11 Atom -0.003392 0.002866 -0.000836 12 Atom 0.011425 0.003026 0.002621 13 Atom 0.012171 -0.004618 -0.003392 14 Atom 0.009109 0.009614 0.006777 15 Atom -0.000370 0.000259 -0.000048 16 Atom -0.000287 0.000542 -0.000086 17 Atom -0.000865 0.000230 -0.000085 18 Atom -0.000264 0.000104 -0.000022 19 Atom -0.000049 -0.000505 0.000046 20 Atom -0.000120 -0.000339 0.000025 21 Atom 0.050732 -0.040901 -0.492140 22 Atom 0.033312 -0.088555 -0.908103 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.240 -0.086 -0.080 -0.2890 0.9209 -0.2615 1 H(1) Bbb -0.0004 -0.234 -0.084 -0.078 -0.0481 0.2588 0.9647 Bcc 0.0009 0.474 0.169 0.158 0.9561 0.2913 -0.0305 Baa -0.0004 -0.060 -0.021 -0.020 -0.1378 0.9719 0.1906 2 C(13) Bbb -0.0004 -0.056 -0.020 -0.019 -0.0172 -0.1947 0.9807 Bcc 0.0009 0.116 0.041 0.039 0.9903 0.1319 0.0435 Baa -0.0004 -0.227 -0.081 -0.076 -0.2658 0.5060 0.8205 3 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 -0.0611 0.8406 -0.5382 Bcc 0.0008 0.449 0.160 0.150 0.9621 0.1932 0.1925 Baa -0.0003 -0.168 -0.060 -0.056 -0.0927 0.9339 0.3452 4 H(1) Bbb -0.0003 -0.164 -0.059 -0.055 0.0214 -0.3447 0.9385 Bcc 0.0006 0.333 0.119 0.111 0.9955 0.0944 0.0120 Baa -0.0007 -0.099 -0.035 -0.033 -0.1213 0.8232 0.5546 5 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.0084 -0.5579 0.8299 Bcc 0.0014 0.186 0.066 0.062 0.9926 0.1053 0.0607 Baa -0.0016 -0.219 -0.078 -0.073 -0.0613 0.9512 0.3024 6 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 -0.0133 -0.3038 0.9527 Bcc 0.0024 0.323 0.115 0.108 0.9980 0.0544 0.0312 Baa -0.0015 -0.795 -0.284 -0.265 -0.1112 -0.5454 0.8308 7 H(1) Bbb -0.0014 -0.766 -0.273 -0.255 -0.3474 0.8046 0.4816 Bcc 0.0029 1.561 0.557 0.521 0.9311 0.2351 0.2789 Baa -0.0015 -0.826 -0.295 -0.275 -0.3428 0.8465 -0.4073 8 H(1) Bbb -0.0015 -0.824 -0.294 -0.275 -0.1021 0.3975 0.9119 Bcc 0.0031 1.650 0.589 0.550 0.9338 0.3542 -0.0498 Baa -0.0053 -0.714 -0.255 -0.238 -0.0594 0.9715 0.2297 9 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.0144 -0.2309 0.9729 Bcc 0.0085 1.145 0.409 0.382 0.9981 0.0545 0.0277 Baa -0.0043 -2.271 -0.810 -0.758 0.2718 0.8269 0.4922 10 H(1) Bbb -0.0041 -2.186 -0.780 -0.729 0.1574 -0.5428 0.8250 Bcc 0.0084 4.457 1.591 1.487 0.9494 -0.1468 -0.2777 Baa -0.0045 -2.407 -0.859 -0.803 0.2809 0.9597 -0.0029 11 H(1) Bbb -0.0043 -2.298 -0.820 -0.767 -0.2237 0.0684 0.9722 Bcc 0.0088 4.705 1.679 1.570 0.9333 -0.2724 0.2339 Baa -0.0135 -1.810 -0.646 -0.604 -0.0290 -0.1889 0.9816 12 C(13) Bbb -0.0074 -0.993 -0.354 -0.331 -0.4733 0.8675 0.1530 Bcc 0.0209 2.803 1.000 0.935 0.8804 0.4601 0.1145 Baa -0.0102 -5.453 -1.946 -1.819 0.2481 0.0214 0.9685 13 H(1) Bbb -0.0079 -4.190 -1.495 -1.398 -0.6077 0.7820 0.1384 Bcc 0.0181 9.643 3.441 3.217 0.7544 0.6229 -0.2070 Baa -0.0103 -5.496 -1.961 -1.833 -0.2915 -0.3951 0.8712 14 H(1) Bbb -0.0079 -4.218 -1.505 -1.407 -0.6094 0.7787 0.1492 Bcc 0.0182 9.714 3.466 3.240 0.7374 0.4874 0.4677 Baa -0.0007 -0.090 -0.032 -0.030 -0.2102 -0.4768 0.8535 15 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 0.0991 0.8581 0.5038 Bcc 0.0013 0.179 0.064 0.060 0.9726 -0.1905 0.1331 Baa -0.0006 -0.341 -0.122 -0.114 0.3142 0.7571 -0.5728 16 H(1) Bbb -0.0006 -0.334 -0.119 -0.111 -0.1383 0.6334 0.7614 Bcc 0.0013 0.675 0.241 0.225 0.9392 -0.1600 0.3037 Baa -0.0009 -0.479 -0.171 -0.160 0.3516 0.9358 -0.0248 17 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.0786 0.0559 0.9953 Bcc 0.0018 0.943 0.337 0.315 0.9328 -0.3480 0.0932 Baa -0.0004 -0.224 -0.080 -0.075 0.2265 0.9665 -0.1210 18 H(1) Bbb -0.0004 -0.220 -0.078 -0.073 -0.0571 0.1372 0.9889 Bcc 0.0008 0.444 0.158 0.148 0.9723 -0.2171 0.0862 Baa -0.0008 0.055 0.020 0.018 -0.1053 0.8481 -0.5192 19 O(17) Bbb -0.0007 0.050 0.018 0.017 0.2176 0.5291 0.8202 Bcc 0.0015 -0.106 -0.038 -0.035 0.9704 -0.0266 -0.2402 Baa -0.0005 -0.265 -0.094 -0.088 0.2360 0.6288 0.7409 20 H(1) Bbb -0.0005 -0.260 -0.093 -0.087 -0.0874 0.7731 -0.6282 Bcc 0.0010 0.525 0.187 0.175 0.9678 -0.0836 -0.2374 Baa -0.8579 62.080 22.152 20.708 -0.6693 0.7298 0.1390 21 O(17) Bbb -0.7750 56.077 20.010 18.705 0.7427 0.6520 0.1525 Bcc 1.6329 -118.157 -42.162 -39.413 -0.0206 -0.2053 0.9785 Baa -1.5286 110.609 39.468 36.895 0.9341 -0.3527 -0.0546 22 O(17) Bbb -1.4855 107.491 38.356 35.855 0.3563 0.9128 0.1998 Bcc 3.0141 -218.100 -77.824 -72.750 -0.0206 -0.2061 0.9783 --------------------------------------------------------------------------------- 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 --- -6.0846 -0.6311 -0.0009 0.0006 0.0010 4.4836 Low frequencies --- 49.3661 69.9894 97.6705 Diagonal vibrational polarizability: 15.0816320 40.5575808 24.9592849 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 -- 49.3280 69.8216 97.6502 Red. masses -- 5.8769 2.7950 3.3653 Frc consts -- 0.0084 0.0080 0.0189 IR Inten -- 0.9210 0.9961 0.7127 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.02 -0.09 -0.06 -0.01 -0.18 0.06 -0.03 -0.01 2 6 0.01 0.02 -0.12 -0.01 0.05 -0.10 0.06 -0.06 -0.04 3 1 0.13 0.00 -0.12 0.01 0.14 -0.13 0.16 -0.08 -0.04 4 1 -0.01 0.04 -0.25 -0.01 0.05 -0.10 0.02 -0.10 -0.13 5 6 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.02 6 6 0.01 -0.03 0.16 0.00 -0.04 0.08 0.02 0.05 0.11 7 1 0.12 -0.05 0.17 0.00 -0.16 0.11 0.09 0.07 0.11 8 1 -0.07 -0.02 0.19 0.00 0.03 0.18 0.01 0.03 0.10 9 6 0.01 -0.05 0.25 0.00 0.00 -0.04 0.02 0.04 0.19 10 1 0.01 -0.15 0.30 -0.04 0.21 -0.13 0.13 -0.19 0.29 11 1 0.00 0.02 0.34 0.04 -0.15 -0.22 -0.10 0.20 0.37 12 6 0.01 -0.03 0.14 0.00 -0.03 0.16 0.01 0.07 -0.17 13 1 0.06 -0.08 0.08 0.05 0.23 0.43 0.14 -0.07 -0.34 14 1 -0.04 0.04 0.10 -0.05 -0.38 0.30 -0.17 0.26 -0.28 15 6 0.11 -0.01 -0.07 0.10 0.04 0.07 -0.02 -0.02 -0.02 16 1 0.26 -0.03 -0.05 0.20 0.10 0.07 0.09 -0.04 -0.01 17 1 0.06 -0.01 0.02 0.08 0.01 0.19 -0.09 0.02 0.03 18 1 0.08 -0.01 -0.22 0.08 0.04 -0.01 -0.06 -0.08 -0.12 19 8 -0.17 0.04 -0.02 -0.08 -0.08 0.03 -0.13 0.03 0.01 20 1 -0.19 0.05 -0.13 -0.05 0.00 -0.01 -0.18 -0.03 -0.05 21 8 0.01 -0.03 0.13 0.00 0.06 -0.23 0.06 0.02 -0.19 22 8 0.02 0.08 -0.40 0.00 0.01 0.04 0.01 -0.12 0.12 4 5 6 A A A Frequencies -- 104.3556 146.0881 232.6266 Red. masses -- 3.5452 2.3954 1.4889 Frc consts -- 0.0227 0.0301 0.0475 IR Inten -- 1.5273 5.0865 1.0807 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.10 -0.02 -0.04 0.06 0.10 0.17 -0.13 -0.24 2 6 0.11 -0.12 -0.02 -0.02 0.02 0.03 -0.01 0.01 0.03 3 1 0.14 -0.12 -0.02 -0.03 -0.06 0.05 -0.28 0.28 -0.03 4 1 0.06 -0.24 -0.02 -0.01 0.06 0.00 0.05 -0.09 0.39 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.03 -0.02 -0.01 6 6 0.04 0.15 -0.05 -0.01 0.02 -0.13 0.01 -0.01 -0.02 7 1 0.07 0.20 -0.06 0.04 0.29 -0.21 0.04 0.03 -0.03 8 1 0.11 0.13 -0.09 -0.07 -0.15 -0.36 0.04 -0.02 -0.04 9 6 0.01 0.19 -0.01 -0.01 -0.08 0.19 -0.04 0.04 0.04 10 1 -0.07 0.29 -0.06 -0.09 -0.29 0.27 -0.08 -0.02 0.06 11 1 0.10 0.12 -0.10 0.08 0.07 0.37 -0.07 0.07 0.08 12 6 -0.04 0.08 0.17 0.00 -0.06 0.13 -0.05 0.06 0.02 13 1 -0.15 0.20 0.32 0.13 0.02 0.20 -0.05 0.05 0.01 14 1 -0.06 -0.13 0.26 -0.10 -0.16 0.15 -0.08 0.06 0.02 15 6 -0.17 0.00 0.01 -0.05 0.01 -0.03 0.08 -0.03 -0.04 16 1 -0.25 0.01 0.00 -0.25 -0.02 -0.04 0.48 0.02 -0.02 17 1 -0.20 0.04 -0.04 0.04 -0.02 -0.18 -0.13 0.06 0.22 18 1 -0.18 -0.08 0.10 0.00 0.07 0.14 -0.04 -0.18 -0.38 19 8 -0.02 -0.02 -0.01 0.10 0.01 -0.04 0.08 -0.01 -0.01 20 1 -0.08 -0.14 0.01 0.06 -0.12 0.04 0.06 -0.07 0.03 21 8 0.08 -0.03 0.02 -0.02 0.02 -0.12 -0.03 0.02 0.00 22 8 0.00 -0.19 -0.09 0.00 0.04 0.02 -0.07 -0.05 -0.01 7 8 9 A A A Frequencies -- 247.7925 258.7566 275.0333 Red. masses -- 1.7055 1.0671 1.6932 Frc consts -- 0.0617 0.0421 0.0755 IR Inten -- 0.3930 96.3580 1.0548 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.20 -0.39 -0.02 0.02 0.04 0.11 0.04 0.19 2 6 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.12 -0.07 0.00 3 1 -0.33 0.38 -0.10 -0.01 -0.01 0.03 0.32 -0.26 0.05 4 1 0.03 -0.21 0.46 -0.01 0.03 0.00 0.04 -0.11 -0.23 5 6 -0.04 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.01 6 6 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 0.04 -0.03 7 1 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.04 0.09 -0.05 8 1 -0.06 0.02 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.09 9 6 0.05 -0.06 -0.01 0.01 -0.01 -0.02 0.02 -0.04 -0.02 10 1 0.08 -0.05 -0.01 0.03 0.02 -0.03 0.04 -0.04 -0.02 11 1 0.08 -0.05 0.00 0.02 -0.02 -0.04 0.07 -0.03 -0.01 12 6 0.06 -0.08 0.00 0.01 -0.02 -0.01 -0.02 -0.10 -0.01 13 1 0.08 -0.06 0.02 0.00 -0.01 0.00 -0.04 -0.08 0.02 14 1 0.08 -0.09 0.01 0.02 -0.03 0.00 -0.01 -0.12 0.00 15 6 -0.12 0.02 0.00 0.01 0.01 -0.02 -0.02 0.06 0.04 16 1 -0.07 0.04 0.00 0.08 0.01 -0.01 0.40 0.20 0.06 17 1 -0.20 0.08 0.04 -0.03 0.02 0.04 -0.27 0.16 0.39 18 1 -0.17 -0.09 -0.03 -0.01 -0.01 -0.07 -0.16 -0.17 -0.27 19 8 -0.06 0.04 0.00 -0.01 0.04 0.00 0.00 0.05 0.01 20 1 -0.03 0.13 -0.04 -0.41 -0.88 0.17 0.04 0.14 -0.03 21 8 0.04 -0.03 -0.01 0.00 -0.01 0.00 -0.08 -0.05 -0.01 22 8 0.09 0.06 0.01 0.02 0.01 0.00 -0.03 0.06 0.01 10 11 12 A A A Frequencies -- 287.1182 353.4104 391.3766 Red. masses -- 1.9467 2.2916 2.9274 Frc consts -- 0.0946 0.1686 0.2642 IR Inten -- 2.6822 4.3689 2.5139 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.15 -0.29 0.20 -0.05 0.12 -0.14 0.06 -0.06 2 6 0.14 -0.04 -0.06 0.01 -0.08 0.12 0.00 0.10 -0.02 3 1 0.07 0.20 -0.12 -0.17 -0.11 0.13 0.06 0.17 -0.04 4 1 0.11 -0.25 0.13 0.02 -0.17 0.32 0.01 0.19 -0.09 5 6 0.05 0.03 0.01 -0.02 -0.01 0.01 0.02 0.03 0.09 6 6 0.02 0.00 0.06 -0.01 0.07 -0.11 0.03 0.15 0.01 7 1 0.04 -0.08 0.09 -0.09 0.29 -0.19 -0.01 0.26 -0.03 8 1 0.01 0.05 0.14 0.06 -0.07 -0.33 0.11 0.08 -0.10 9 6 -0.01 0.00 0.01 0.01 0.02 -0.03 0.07 0.09 0.00 10 1 0.04 0.02 0.00 -0.02 -0.02 -0.01 0.16 0.10 0.00 11 1 0.00 -0.02 -0.01 0.09 0.05 0.01 0.18 0.08 -0.01 12 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.02 13 1 -0.07 -0.06 -0.04 -0.02 0.00 0.01 -0.10 -0.09 -0.01 14 1 -0.08 -0.02 -0.04 0.01 -0.03 0.00 -0.08 -0.11 -0.02 15 6 0.04 0.02 0.01 0.18 0.02 0.00 -0.01 -0.11 -0.14 16 1 -0.36 -0.06 -0.01 0.10 -0.02 0.00 0.05 -0.47 -0.08 17 1 0.27 -0.08 -0.28 0.38 -0.16 -0.04 -0.05 0.02 -0.38 18 1 0.18 0.21 0.33 0.28 0.28 0.04 -0.04 -0.10 -0.33 19 8 0.04 0.06 0.00 -0.18 -0.02 0.01 -0.01 -0.13 0.13 20 1 -0.04 -0.13 0.03 -0.16 0.10 -0.14 0.08 0.04 0.15 21 8 -0.12 -0.03 -0.01 0.00 -0.01 0.00 -0.07 -0.09 -0.02 22 8 -0.10 0.02 0.00 0.01 0.01 0.00 0.01 0.07 0.02 13 14 15 A A A Frequencies -- 437.4614 488.4593 498.0815 Red. masses -- 2.5587 3.1812 3.4291 Frc consts -- 0.2885 0.4472 0.5012 IR Inten -- 2.0826 5.6220 17.7470 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.13 0.29 0.38 0.12 0.13 -0.09 0.14 0.10 2 6 -0.03 -0.01 0.11 0.14 0.03 0.05 0.06 0.14 0.06 3 1 -0.29 -0.24 0.17 0.17 -0.07 0.08 -0.12 0.11 0.07 4 1 0.04 0.06 0.27 0.05 -0.19 0.07 0.18 0.37 0.15 5 6 0.01 0.02 -0.14 -0.02 0.16 0.00 0.16 -0.02 -0.01 6 6 0.06 0.05 0.10 -0.11 -0.04 0.00 0.16 -0.05 -0.04 7 1 0.24 -0.26 0.19 -0.17 -0.14 0.03 0.12 0.03 -0.07 8 1 -0.01 0.23 0.38 -0.27 0.00 0.09 0.17 -0.10 -0.12 9 6 0.05 0.07 0.05 -0.05 -0.14 -0.02 0.12 -0.07 -0.03 10 1 0.12 0.09 0.05 -0.09 -0.14 -0.03 0.12 -0.08 -0.02 11 1 0.08 0.05 0.03 -0.10 -0.13 -0.01 0.12 -0.06 -0.01 12 6 -0.03 -0.05 -0.01 0.06 0.04 0.01 0.09 0.00 0.00 13 1 -0.06 -0.08 -0.04 0.16 0.05 0.01 0.15 0.03 0.02 14 1 -0.10 -0.03 -0.03 0.15 0.06 0.02 0.18 0.00 0.02 15 6 -0.02 0.11 -0.03 -0.03 0.13 -0.15 -0.07 -0.05 0.04 16 1 -0.04 0.26 -0.06 0.00 -0.11 -0.11 -0.16 0.02 0.02 17 1 -0.02 0.08 0.06 -0.04 0.21 -0.33 -0.24 0.13 0.00 18 1 -0.02 0.08 0.05 -0.05 0.15 -0.27 -0.15 -0.32 0.16 19 8 0.00 -0.15 -0.12 -0.02 -0.16 0.08 -0.14 0.00 -0.02 20 1 0.07 -0.06 -0.08 0.08 -0.02 0.17 -0.20 0.02 -0.29 21 8 -0.05 -0.06 -0.02 0.04 0.10 0.02 -0.08 0.09 0.02 22 8 0.01 0.05 0.01 -0.04 -0.07 -0.01 -0.18 -0.07 -0.02 16 17 18 A A A Frequencies -- 579.2331 764.7640 782.7527 Red. masses -- 3.4093 1.1269 3.7941 Frc consts -- 0.6739 0.3883 1.3696 IR Inten -- 6.6009 1.4169 4.0827 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.15 0.08 0.00 -0.01 0.00 0.18 0.17 0.08 2 6 0.16 0.13 0.05 -0.01 -0.01 0.00 0.13 0.13 0.03 3 1 0.08 0.11 0.06 -0.02 -0.01 0.00 0.10 0.10 0.04 4 1 0.20 0.21 0.10 0.00 -0.01 0.01 0.15 0.15 0.07 5 6 0.14 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 -0.02 6 6 0.01 -0.14 -0.05 0.00 -0.03 0.06 -0.20 0.17 0.05 7 1 -0.01 -0.09 -0.06 0.05 0.35 -0.06 -0.24 0.12 0.07 8 1 0.03 -0.15 -0.07 -0.05 -0.25 -0.26 -0.33 0.18 0.09 9 6 -0.19 0.04 0.00 0.00 -0.01 0.06 -0.03 -0.04 0.01 10 1 -0.35 -0.01 0.01 0.03 0.49 -0.15 0.06 0.12 -0.04 11 1 -0.33 0.04 0.00 -0.01 -0.37 -0.37 0.10 -0.12 -0.08 12 6 -0.16 0.05 0.01 0.00 0.00 0.03 0.01 -0.04 0.01 13 1 -0.28 0.02 -0.01 0.15 -0.17 -0.18 0.16 -0.09 -0.06 14 1 -0.28 0.02 0.00 -0.17 0.24 -0.10 0.04 0.07 -0.04 15 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.03 -0.23 0.14 16 1 -0.14 0.00 0.00 -0.03 0.07 -0.03 0.09 -0.26 0.15 17 1 -0.15 0.14 -0.08 -0.03 0.06 -0.02 0.09 -0.32 0.20 18 1 -0.07 -0.24 0.14 -0.02 -0.01 0.00 0.05 -0.16 0.10 19 8 -0.08 -0.02 0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.20 20 1 -0.12 0.01 -0.21 0.02 0.00 0.00 0.06 -0.04 -0.07 21 8 0.05 -0.11 -0.02 0.00 0.00 -0.01 0.03 0.05 0.01 22 8 0.15 0.07 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 858.9522 930.4503 940.2191 Red. masses -- 1.3520 1.9461 1.6639 Frc consts -- 0.5877 0.9926 0.8666 IR Inten -- 2.1376 9.1388 5.1898 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.00 0.04 -0.07 -0.15 0.40 0.21 0.10 2 6 0.00 -0.01 0.00 0.05 0.09 0.11 -0.08 0.05 -0.04 3 1 -0.03 -0.01 0.00 0.49 0.41 0.03 0.01 -0.23 0.02 4 1 0.02 0.02 0.02 -0.09 -0.08 -0.18 -0.25 -0.40 0.02 5 6 0.02 -0.01 0.02 -0.13 -0.04 0.05 -0.03 0.10 0.02 6 6 -0.03 0.00 0.12 0.05 -0.10 -0.02 0.05 -0.08 -0.02 7 1 -0.07 0.41 -0.01 0.14 -0.04 -0.03 0.11 -0.02 -0.04 8 1 -0.01 -0.25 -0.24 0.12 -0.12 -0.06 0.02 -0.10 -0.05 9 6 -0.01 0.00 -0.02 0.04 0.04 0.01 0.04 0.02 0.01 10 1 0.33 -0.09 0.05 0.04 0.04 0.01 0.03 0.04 0.00 11 1 -0.32 0.06 0.06 -0.02 0.03 0.00 -0.07 0.00 -0.01 12 6 0.00 0.02 -0.08 0.04 0.04 0.00 0.04 0.05 0.00 13 1 -0.23 0.30 0.25 -0.03 0.05 0.02 -0.04 0.06 0.03 14 1 0.22 -0.38 0.13 0.01 -0.02 0.02 0.00 -0.01 0.02 15 6 0.01 0.02 -0.02 -0.09 0.01 -0.03 0.03 -0.02 0.12 16 1 -0.06 0.08 -0.04 0.13 0.11 -0.03 0.03 -0.50 0.19 17 1 -0.05 0.08 -0.02 0.17 -0.31 0.18 -0.05 0.19 -0.24 18 1 0.00 -0.06 0.06 0.04 0.41 -0.14 -0.06 -0.14 -0.11 19 8 0.01 -0.02 -0.06 -0.01 -0.02 -0.08 0.00 0.00 -0.06 20 1 0.03 -0.01 0.00 0.05 0.01 0.06 0.01 -0.02 0.03 21 8 0.00 0.00 0.02 -0.03 -0.05 -0.01 -0.03 -0.05 -0.01 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 975.2460 998.0268 1014.8576 Red. masses -- 2.0767 4.1438 1.3726 Frc consts -- 1.1637 2.4318 0.8329 IR Inten -- 14.7209 15.6727 0.5739 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.29 -0.18 -0.16 -0.08 -0.02 -0.24 -0.04 0.06 2 6 -0.03 -0.08 0.07 0.02 -0.04 0.00 0.06 -0.06 -0.04 3 1 0.18 0.24 -0.01 -0.06 0.02 -0.01 -0.30 -0.08 -0.03 4 1 -0.06 0.02 -0.15 0.09 0.13 0.01 0.26 0.34 0.12 5 6 0.07 0.00 0.16 0.05 -0.02 0.02 0.01 0.01 0.00 6 6 0.00 0.03 0.01 -0.15 0.00 0.02 0.04 0.02 0.00 7 1 -0.22 -0.03 0.03 -0.46 -0.01 0.02 0.11 0.01 0.00 8 1 0.15 0.07 0.05 -0.14 0.01 0.02 -0.12 0.01 0.01 9 6 -0.01 -0.02 -0.03 -0.01 0.08 -0.01 -0.02 -0.05 0.01 10 1 -0.13 -0.11 0.00 -0.26 0.03 0.00 -0.03 0.02 -0.02 11 1 0.13 0.05 0.05 -0.09 0.16 0.09 -0.17 -0.10 -0.06 12 6 -0.04 -0.03 0.03 0.32 0.19 0.08 0.03 0.06 -0.01 13 1 0.04 -0.13 -0.08 0.25 0.04 -0.06 -0.03 0.09 0.04 14 1 -0.07 0.12 -0.04 0.17 0.20 0.04 0.02 -0.04 0.03 15 6 0.03 0.11 0.03 0.06 0.01 -0.05 -0.08 0.03 0.07 16 1 -0.02 -0.26 0.08 -0.13 0.20 -0.09 0.21 -0.35 0.15 17 1 -0.09 0.35 -0.31 -0.11 0.15 0.00 0.16 -0.14 -0.09 18 1 -0.06 -0.03 -0.13 0.00 -0.24 0.19 -0.01 0.41 -0.33 19 8 0.00 -0.03 -0.15 0.01 -0.01 -0.01 0.00 0.01 -0.01 20 1 -0.03 -0.04 -0.25 0.00 -0.01 -0.04 -0.01 0.00 -0.04 21 8 0.02 0.03 0.00 -0.13 -0.22 -0.06 -0.02 -0.04 0.00 22 8 0.01 0.00 0.00 -0.03 0.03 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1073.7859 1085.3985 1104.1894 Red. masses -- 1.9029 1.7745 3.3502 Frc consts -- 1.2927 1.2317 2.4066 IR Inten -- 11.1571 21.8519 8.9993 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.13 0.14 0.17 0.17 0.12 0.08 0.10 0.08 2 6 0.06 0.00 -0.07 0.00 0.04 -0.05 0.05 0.03 -0.03 3 1 -0.25 -0.18 -0.02 -0.12 -0.17 0.00 -0.07 -0.07 0.00 4 1 0.18 0.17 0.16 0.02 -0.02 0.11 0.11 0.10 0.09 5 6 -0.03 -0.02 0.04 -0.05 -0.01 0.05 -0.02 -0.11 -0.01 6 6 -0.08 -0.13 0.03 0.12 0.06 0.10 -0.09 -0.10 -0.02 7 1 -0.47 -0.02 -0.01 -0.10 0.23 0.04 0.06 -0.06 -0.03 8 1 0.06 -0.22 -0.11 0.52 -0.03 -0.08 0.19 -0.09 -0.03 9 6 0.16 0.07 -0.04 -0.11 -0.04 -0.09 -0.14 0.25 0.06 10 1 0.16 -0.13 0.04 -0.36 -0.26 -0.02 -0.07 0.25 0.06 11 1 0.38 0.21 0.13 -0.10 0.10 0.08 -0.06 0.24 0.04 12 6 -0.08 0.02 0.05 0.03 -0.03 0.06 0.13 -0.24 -0.06 13 1 -0.16 -0.10 -0.07 0.12 -0.20 -0.12 0.38 -0.17 -0.01 14 1 -0.19 0.19 -0.03 0.09 0.17 -0.03 0.36 -0.23 -0.03 15 6 -0.03 0.02 -0.01 -0.02 -0.01 -0.03 -0.01 0.07 0.04 16 1 0.03 0.00 0.00 0.01 0.10 -0.04 0.03 -0.20 0.07 17 1 0.03 -0.04 0.01 0.02 -0.09 0.09 0.01 0.13 -0.19 18 1 -0.01 0.10 -0.06 0.02 0.08 0.02 -0.04 0.12 -0.19 19 8 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 0.02 0.02 20 1 0.06 0.00 0.16 0.10 0.01 0.29 -0.05 -0.01 -0.16 21 8 0.01 0.02 -0.01 -0.01 0.00 -0.02 0.03 0.06 0.02 22 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 28 29 30 A A A Frequencies -- 1165.5710 1192.1709 1218.2326 Red. masses -- 1.4228 1.4012 2.6614 Frc consts -- 1.1389 1.1734 2.3271 IR Inten -- 46.2530 1.0594 17.4609 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.09 0.00 -0.11 -0.11 -0.07 -0.21 -0.14 -0.07 2 6 -0.06 0.05 -0.01 0.01 -0.02 0.04 -0.04 -0.06 0.00 3 1 0.07 -0.11 0.02 0.07 0.13 0.00 -0.14 -0.05 -0.01 4 1 -0.18 -0.25 -0.02 0.02 0.07 -0.07 -0.09 -0.10 -0.08 5 6 0.11 -0.04 0.00 -0.02 0.03 -0.09 0.14 0.26 0.06 6 6 -0.03 0.02 0.05 0.00 -0.02 0.03 0.07 -0.07 -0.01 7 1 -0.14 0.09 0.03 0.27 0.11 -0.01 -0.30 -0.01 -0.04 8 1 -0.05 -0.03 -0.03 -0.24 -0.10 -0.06 -0.35 -0.09 0.01 9 6 0.00 -0.01 -0.03 0.00 0.03 -0.07 0.01 0.11 0.02 10 1 0.05 -0.08 0.00 0.21 -0.14 0.03 -0.29 0.05 0.02 11 1 -0.01 0.06 0.05 -0.24 0.14 0.07 -0.26 0.08 -0.01 12 6 0.00 0.01 0.04 0.00 -0.03 0.10 0.03 -0.09 -0.02 13 1 -0.07 -0.08 -0.05 -0.37 -0.34 -0.17 0.02 -0.08 0.00 14 1 0.06 0.12 0.00 0.39 0.36 -0.01 0.00 -0.10 -0.02 15 6 -0.08 0.00 -0.01 0.02 0.00 0.03 -0.05 -0.10 -0.04 16 1 0.12 0.04 0.00 -0.01 -0.12 0.05 0.14 0.15 -0.05 17 1 0.11 -0.19 0.06 -0.01 0.04 -0.05 0.08 -0.33 0.29 18 1 0.02 0.29 -0.13 -0.01 -0.07 -0.01 0.08 0.14 0.17 19 8 0.04 -0.01 0.04 -0.01 0.00 0.02 -0.02 -0.03 -0.04 20 1 -0.20 -0.05 -0.72 0.01 0.01 0.08 0.06 0.01 0.16 21 8 0.00 0.00 -0.01 0.00 0.01 -0.04 0.04 0.02 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 31 32 33 A A A Frequencies -- 1255.1040 1274.6122 1304.1299 Red. masses -- 1.7988 12.4878 1.4144 Frc consts -- 1.6695 11.9535 1.4174 IR Inten -- 28.1569 21.4154 5.2821 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.13 0.12 0.09 0.06 0.03 -0.10 -0.03 0.01 2 6 0.01 0.02 -0.07 0.00 0.02 -0.01 0.01 -0.02 -0.01 3 1 -0.12 -0.17 -0.01 0.05 0.00 0.00 -0.09 -0.02 -0.01 4 1 0.04 -0.03 0.15 0.02 0.01 0.04 0.01 0.00 0.00 5 6 0.00 -0.03 0.20 -0.04 -0.09 0.00 0.02 0.10 0.04 6 6 0.00 0.02 -0.11 0.01 0.06 0.00 -0.04 -0.04 -0.01 7 1 0.10 -0.24 -0.02 -0.03 -0.01 0.02 0.41 0.04 -0.02 8 1 0.02 0.18 0.13 -0.05 0.06 0.01 0.22 -0.02 -0.01 9 6 -0.01 -0.02 0.07 0.06 -0.05 0.00 -0.10 -0.01 -0.05 10 1 0.34 0.19 0.02 -0.24 -0.07 -0.02 0.56 -0.02 0.02 11 1 -0.25 -0.15 -0.08 -0.28 -0.10 -0.06 0.34 0.11 0.09 12 6 0.00 0.00 0.02 -0.08 0.02 0.00 -0.04 0.04 0.03 13 1 -0.40 -0.13 -0.06 -0.02 0.03 0.01 0.48 0.07 0.00 14 1 0.43 0.14 0.03 0.11 0.07 0.01 0.04 0.06 0.03 15 6 0.01 -0.01 -0.06 0.02 0.02 0.00 -0.01 -0.02 -0.02 16 1 -0.04 0.22 -0.09 -0.06 0.01 -0.01 0.03 0.01 -0.01 17 1 -0.07 0.02 0.07 -0.04 0.10 -0.07 0.01 -0.08 0.10 18 1 0.05 0.06 0.08 -0.01 -0.01 -0.05 0.01 -0.01 0.09 19 8 0.00 0.00 -0.04 0.01 0.01 0.01 0.00 -0.01 0.00 20 1 0.01 -0.01 -0.02 -0.02 -0.01 -0.07 -0.02 0.00 -0.08 21 8 -0.01 0.01 -0.03 0.57 -0.27 -0.05 0.02 -0.04 0.00 22 8 0.01 0.00 0.00 -0.52 0.27 0.05 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1318.1919 1347.8810 1372.2918 Red. masses -- 1.2056 1.2145 1.4209 Frc consts -- 1.2343 1.3000 1.5765 IR Inten -- 1.3576 2.7616 22.3906 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 -0.05 -0.06 0.05 0.09 -0.09 0.00 0.07 2 6 -0.01 -0.01 0.02 0.02 -0.01 -0.03 0.04 -0.04 0.00 3 1 0.00 0.02 0.01 -0.05 -0.01 -0.02 -0.16 0.13 -0.03 4 1 -0.03 -0.01 -0.06 0.05 0.01 0.10 0.05 0.09 -0.09 5 6 0.03 0.03 -0.05 -0.06 0.02 0.09 -0.11 0.11 -0.02 6 6 -0.01 -0.02 0.02 -0.02 -0.01 0.04 -0.03 -0.01 0.00 7 1 -0.15 0.02 0.01 0.56 0.13 0.00 -0.07 -0.06 0.01 8 1 0.26 -0.01 -0.01 -0.34 -0.10 -0.04 0.60 0.02 -0.04 9 6 -0.04 -0.02 0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 1 -0.21 0.14 -0.01 -0.50 -0.09 -0.04 -0.03 0.04 0.00 11 1 0.58 -0.12 -0.03 0.31 0.07 0.04 -0.24 -0.07 -0.04 12 6 -0.02 0.03 -0.05 0.01 0.00 -0.03 0.04 -0.01 0.00 13 1 -0.33 0.05 0.01 -0.14 0.02 0.01 -0.24 -0.06 0.00 14 1 0.57 0.01 0.05 0.01 -0.05 -0.01 -0.19 -0.03 -0.02 15 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.03 0.00 -0.02 16 1 0.06 -0.06 0.03 -0.07 0.07 -0.04 -0.09 -0.15 0.01 17 1 0.07 -0.08 0.00 -0.07 0.05 0.06 -0.01 -0.06 0.19 18 1 -0.03 -0.04 0.01 0.02 -0.03 0.05 -0.01 -0.15 0.11 19 8 -0.01 0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 0.03 20 1 0.02 0.00 0.07 -0.07 -0.02 -0.27 -0.13 -0.04 -0.49 21 8 0.00 -0.01 -0.02 0.00 0.01 0.00 0.01 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1404.1252 1409.6585 1424.1301 Red. masses -- 1.4859 1.3428 1.3536 Frc consts -- 1.7260 1.5721 1.6175 IR Inten -- 43.5642 25.6338 8.6504 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.08 0.14 -0.34 -0.14 -0.20 0.26 0.11 0.14 2 6 0.01 -0.03 -0.01 0.08 0.08 0.02 -0.07 -0.05 -0.02 3 1 -0.01 0.18 -0.05 -0.29 -0.31 0.10 0.30 0.17 -0.07 4 1 0.06 0.11 -0.02 -0.14 -0.36 -0.09 0.11 0.25 0.16 5 6 -0.10 0.03 -0.01 -0.04 -0.04 0.01 0.04 -0.01 0.02 6 6 0.09 -0.01 0.00 0.04 0.01 0.00 -0.05 0.01 0.00 7 1 -0.34 0.00 -0.01 -0.12 -0.02 0.01 0.13 -0.06 0.02 8 1 -0.18 -0.02 0.01 -0.19 -0.01 0.00 0.05 -0.01 -0.05 9 6 0.03 0.02 0.01 0.01 0.01 0.00 0.07 0.01 0.00 10 1 -0.05 -0.04 0.03 -0.01 -0.04 0.02 -0.17 -0.06 0.01 11 1 -0.08 -0.04 -0.06 -0.04 -0.02 -0.03 -0.20 -0.03 -0.05 12 6 -0.11 0.01 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 13 1 0.47 0.09 0.01 0.17 0.03 0.01 0.23 0.04 0.01 14 1 0.49 0.09 0.05 0.15 0.03 0.02 0.22 0.04 0.02 15 6 0.04 -0.05 0.02 0.01 0.08 -0.05 -0.03 0.08 -0.06 16 1 -0.17 0.18 -0.04 -0.05 -0.36 0.03 0.14 -0.39 0.04 17 1 -0.15 0.16 -0.06 0.11 -0.16 0.28 0.14 -0.21 0.26 18 1 0.05 0.10 -0.14 -0.08 -0.25 0.15 -0.06 -0.21 0.29 19 8 0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 20 1 -0.08 -0.03 -0.30 -0.01 0.00 -0.06 0.02 0.00 0.06 21 8 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 22 8 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1433.6510 1480.2427 1489.8299 Red. masses -- 1.5165 1.0735 1.0509 Frc consts -- 1.8365 1.3858 1.3743 IR Inten -- 5.4730 0.6721 0.6384 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.13 0.20 0.07 -0.11 -0.20 -0.32 0.17 0.35 2 6 -0.03 -0.04 -0.02 -0.02 0.01 0.00 0.02 -0.01 -0.03 3 1 0.16 0.21 -0.07 0.18 -0.23 0.05 0.03 0.29 -0.09 4 1 0.08 0.14 0.10 0.08 0.16 0.13 -0.06 -0.32 0.19 5 6 -0.05 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.13 0.00 0.00 -0.01 -0.06 -0.02 0.00 -0.02 -0.01 7 1 -0.34 -0.01 -0.01 -0.02 0.49 -0.18 -0.02 0.23 -0.08 8 1 -0.41 -0.04 0.02 0.04 0.27 0.44 0.02 0.14 0.21 9 6 -0.12 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 10 1 0.31 0.08 0.00 0.00 -0.10 0.05 0.00 -0.09 0.04 11 1 0.32 0.06 0.07 0.00 -0.07 -0.09 -0.04 -0.06 -0.08 12 6 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.22 -0.05 -0.01 -0.01 -0.04 -0.04 0.01 -0.02 -0.02 14 1 -0.23 -0.05 -0.02 -0.01 -0.05 0.02 0.00 -0.02 0.01 15 6 0.01 0.05 -0.03 0.02 0.01 0.00 -0.02 0.02 0.02 16 1 -0.07 -0.22 0.01 -0.34 -0.05 -0.02 0.16 0.20 0.00 17 1 0.05 -0.09 0.20 0.01 -0.07 0.21 0.30 -0.17 -0.28 18 1 -0.05 -0.17 0.09 -0.04 -0.01 -0.25 -0.14 -0.29 -0.04 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.01 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1494.7860 1503.4829 1508.6615 Red. masses -- 1.0648 1.0880 1.0833 Frc consts -- 1.4018 1.4490 1.4528 IR Inten -- 2.2857 2.5820 0.6406 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.04 -0.02 0.10 0.02 0.01 -0.20 -0.11 -0.15 2 6 -0.02 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.02 3 1 0.37 -0.14 0.01 -0.11 0.05 -0.01 0.34 -0.25 0.05 4 1 0.07 -0.10 0.45 -0.02 0.04 -0.14 0.10 0.02 0.38 5 6 0.01 0.03 -0.01 0.01 0.00 0.01 -0.05 0.02 -0.02 6 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.01 -0.32 0.11 0.03 0.03 -0.01 -0.09 0.10 -0.04 8 1 0.07 -0.17 -0.29 -0.01 0.02 0.02 0.02 0.05 0.09 9 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 10 1 0.01 0.02 0.00 0.03 -0.23 0.11 0.02 0.03 -0.01 11 1 -0.01 0.01 0.01 0.04 -0.15 -0.19 0.00 0.01 0.02 12 6 0.00 -0.01 0.00 0.03 -0.07 -0.01 0.00 -0.02 0.00 13 1 0.00 0.07 0.08 -0.07 0.41 0.48 -0.02 0.10 0.11 14 1 0.00 0.09 -0.05 -0.06 0.57 -0.28 -0.01 0.13 -0.07 15 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 16 1 -0.34 0.07 -0.03 -0.03 0.02 -0.01 0.43 -0.03 0.04 17 1 0.09 -0.11 0.10 0.03 -0.03 0.00 -0.16 0.19 -0.18 18 1 -0.07 -0.07 -0.34 -0.02 -0.03 -0.04 0.12 0.11 0.43 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 -0.01 0.01 0.00 0.00 0.02 -0.03 -0.01 -0.11 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1518.6581 1519.8975 3041.1799 Red. masses -- 1.0907 1.0818 1.0407 Frc consts -- 1.4821 1.4725 5.6708 IR Inten -- 17.2645 2.6912 8.8135 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.11 0.23 0.19 -0.09 -0.20 -0.07 0.36 -0.23 2 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.04 -0.02 -0.01 3 1 -0.02 0.22 -0.06 -0.03 -0.17 0.05 -0.01 0.10 0.46 4 1 -0.07 -0.22 0.04 0.05 0.22 -0.09 0.50 -0.22 -0.14 5 6 0.03 -0.02 -0.02 -0.03 0.02 0.03 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 0.03 0.01 7 1 0.00 0.16 -0.05 0.00 0.02 -0.01 0.00 -0.08 -0.29 8 1 0.05 0.09 0.14 -0.04 0.01 0.03 0.03 -0.26 0.19 9 6 0.02 -0.06 -0.01 0.01 -0.05 -0.01 0.00 0.00 0.00 10 1 -0.06 0.41 -0.20 -0.05 0.39 -0.19 0.00 0.01 0.03 11 1 -0.07 0.26 0.35 -0.09 0.27 0.34 0.00 0.03 -0.02 12 6 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.13 0.15 0.03 0.09 0.10 0.00 0.01 -0.01 14 1 0.02 0.18 -0.08 0.03 0.12 -0.06 0.00 0.00 0.01 15 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.01 16 1 -0.15 -0.19 0.01 0.07 0.22 -0.01 0.02 -0.03 -0.15 17 1 -0.21 0.10 0.24 0.31 -0.19 -0.23 0.08 0.08 0.03 18 1 0.09 0.23 -0.02 -0.15 -0.33 -0.08 -0.17 0.06 0.03 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 0.09 -0.02 -0.01 -0.08 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3041.9495 3047.6096 3063.3971 Red. masses -- 1.0488 1.0437 1.0578 Frc consts -- 5.7179 5.7115 5.8488 IR Inten -- 27.5993 18.3223 4.1680 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.07 -0.04 -0.04 0.21 -0.13 0.00 0.01 0.00 2 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.02 0.09 0.00 0.06 0.26 0.00 0.00 0.01 4 1 0.12 -0.05 -0.03 0.30 -0.13 -0.08 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 -0.05 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 7 1 -0.01 0.13 0.45 0.00 0.09 0.33 0.00 -0.01 -0.03 8 1 -0.04 0.43 -0.31 -0.03 0.31 -0.22 0.00 0.02 -0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 1 0.00 -0.02 -0.06 0.00 -0.01 -0.03 0.02 -0.09 -0.24 11 1 0.00 -0.07 0.06 0.00 -0.02 0.02 0.00 -0.28 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 13 1 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.05 0.43 -0.43 14 1 0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.08 0.24 0.59 15 6 0.02 -0.03 0.02 -0.02 0.03 -0.02 0.00 0.00 0.00 16 1 0.04 -0.07 -0.37 -0.04 0.07 0.38 0.00 0.00 0.02 17 1 0.20 0.20 0.08 -0.21 -0.21 -0.09 0.00 0.00 0.00 18 1 -0.43 0.16 0.09 0.45 -0.16 -0.09 0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3070.6967 3085.4457 3110.8211 Red. masses -- 1.0617 1.1001 1.1013 Frc consts -- 5.8982 6.1706 6.2790 IR Inten -- 25.9337 14.8319 3.9940 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.02 0.13 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 -0.03 3 1 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.08 0.36 4 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.37 0.15 0.09 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 -0.02 0.00 0.03 -0.08 0.00 0.00 0.00 7 1 0.00 0.07 0.21 -0.01 0.21 0.65 0.00 0.01 0.04 8 1 0.00 -0.02 0.01 0.05 -0.53 0.36 0.00 -0.01 0.01 9 6 0.00 -0.06 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 10 1 -0.03 0.15 0.39 0.03 -0.12 -0.30 -0.01 0.06 0.14 11 1 0.00 0.56 -0.49 0.00 -0.01 0.02 0.00 -0.05 0.04 12 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.02 0.19 -0.19 0.01 -0.04 0.04 -0.01 0.09 -0.08 14 1 -0.05 0.14 0.34 0.00 -0.01 -0.02 0.01 -0.04 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.05 16 1 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.04 -0.09 -0.53 17 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.11 0.13 0.06 18 1 -0.03 0.01 0.01 0.02 -0.01 0.00 0.50 -0.18 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3112.6069 3117.6066 3132.2032 Red. masses -- 1.1057 1.1006 1.1038 Frc consts -- 6.3118 6.3024 6.3802 IR Inten -- 2.3475 49.8455 6.0017 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 0.03 0.03 -0.22 0.15 -0.11 0.61 -0.38 2 6 -0.01 0.01 0.02 -0.04 0.04 0.04 0.02 -0.04 0.07 3 1 0.00 -0.04 -0.18 -0.01 -0.09 -0.45 0.00 -0.12 -0.48 4 1 0.17 -0.07 -0.04 0.50 -0.21 -0.13 -0.12 0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.04 0.14 0.00 -0.02 -0.06 0.00 0.01 0.02 8 1 0.01 -0.10 0.07 0.00 0.02 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 10 1 -0.04 0.20 0.47 0.00 -0.02 -0.04 -0.02 0.10 0.23 11 1 -0.01 -0.23 0.19 0.00 0.02 -0.01 0.00 -0.12 0.10 12 6 0.00 -0.02 0.07 0.00 0.00 -0.01 0.00 0.01 -0.03 13 1 -0.05 0.39 -0.38 0.01 -0.09 0.08 0.02 -0.16 0.15 14 1 0.06 -0.19 -0.43 -0.01 0.04 0.09 -0.03 0.08 0.19 15 6 0.00 0.00 -0.01 -0.04 0.01 0.03 -0.01 -0.01 -0.01 16 1 -0.01 0.01 0.08 0.03 -0.07 -0.40 -0.01 0.01 0.07 17 1 0.01 0.01 0.00 0.10 0.12 0.05 0.10 0.10 0.04 18 1 -0.04 0.01 0.01 0.39 -0.15 -0.07 0.03 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.7703 3141.1401 3890.5946 Red. masses -- 1.1062 1.1016 1.0663 Frc consts -- 6.4048 6.4042 9.5095 IR Inten -- 51.5998 16.5112 22.6321 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.29 0.18 0.01 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.06 0.26 0.00 0.02 0.06 0.00 0.00 0.00 4 1 0.04 -0.01 -0.02 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.10 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.04 0.21 0.49 0.01 -0.05 -0.11 0.00 0.00 0.00 11 1 0.00 -0.29 0.24 0.00 0.10 -0.09 0.00 0.00 0.00 12 6 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.04 -0.29 0.28 -0.01 0.06 -0.05 0.00 0.00 0.00 14 1 -0.06 0.15 0.35 0.01 -0.03 -0.06 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 -0.05 -0.05 -0.05 0.00 0.00 0.00 16 1 -0.01 0.02 0.11 -0.05 0.07 0.44 0.00 0.00 0.00 17 1 0.07 0.07 0.03 0.56 0.59 0.23 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.14 -0.07 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 -0.43 -0.26 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 437.644383101.535633145.51440 X 0.99997 -0.00282 0.00678 Y 0.00320 0.99838 -0.05674 Z -0.00660 0.05676 0.99837 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19791 0.02793 0.02754 Rotational constants (GHZ): 4.12376 0.58189 0.57375 Zero-point vibrational energy 500461.1 (Joules/Mol) 119.61308 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.97 100.46 140.50 150.14 210.19 (Kelvin) 334.70 356.52 372.29 395.71 413.10 508.48 563.10 629.41 702.78 716.63 833.39 1100.32 1126.21 1235.84 1338.71 1352.76 1403.16 1435.94 1460.15 1544.94 1561.64 1588.68 1676.99 1715.27 1752.76 1805.81 1833.88 1876.35 1896.58 1939.30 1974.42 2020.22 2028.18 2049.00 2062.70 2129.74 2143.53 2150.66 2163.17 2170.62 2185.01 2186.79 4375.57 4376.68 4384.83 4407.54 4418.04 4439.26 4475.77 4478.34 4485.53 4506.54 4510.23 4519.39 5597.69 Zero-point correction= 0.190616 (Hartree/Particle) Thermal correction to Energy= 0.201838 Thermal correction to Enthalpy= 0.202782 Thermal correction to Gibbs Free Energy= 0.152745 Sum of electronic and zero-point Energies= -461.855051 Sum of electronic and thermal Energies= -461.843829 Sum of electronic and thermal Enthalpies= -461.842885 Sum of electronic and thermal Free Energies= -461.892922 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.655 39.773 105.313 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.836 Vibrational 124.878 33.811 33.530 Vibration 1 0.595 1.978 4.844 Vibration 2 0.598 1.969 4.158 Vibration 3 0.603 1.951 3.501 Vibration 4 0.605 1.946 3.371 Vibration 5 0.617 1.907 2.723 Vibration 6 0.653 1.791 1.859 Vibration 7 0.661 1.766 1.746 Vibration 8 0.668 1.748 1.670 Vibration 9 0.677 1.719 1.564 Vibration 10 0.684 1.698 1.491 Vibration 11 0.730 1.568 1.151 Vibration 12 0.759 1.489 0.995 Vibration 13 0.798 1.389 0.835 Vibration 14 0.844 1.276 0.688 Vibration 15 0.854 1.254 0.663 Vibration 16 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.552680D-70 -70.257526 -161.773932 Total V=0 0.262642D+18 17.419364 40.109568 Vib (Bot) 0.619080D-84 -84.208253 -193.896669 Vib (Bot) 1 0.419106D+01 0.622324 1.432953 Vib (Bot) 2 0.295393D+01 0.470400 1.083136 Vib (Bot) 3 0.210261D+01 0.322758 0.743178 Vib (Bot) 4 0.196493D+01 0.293347 0.675456 Vib (Bot) 5 0.138954D+01 0.142871 0.328972 Vib (Bot) 6 0.845695D+00 -0.072786 -0.167597 Vib (Bot) 7 0.788463D+00 -0.103219 -0.237670 Vib (Bot) 8 0.751093D+00 -0.124306 -0.286226 Vib (Bot) 9 0.700868D+00 -0.154364 -0.355436 Vib (Bot) 10 0.667086D+00 -0.175818 -0.404836 Vib (Bot) 11 0.520895D+00 -0.283249 -0.652206 Vib (Bot) 12 0.458265D+00 -0.338884 -0.780308 Vib (Bot) 13 0.395966D+00 -0.402342 -0.926427 Vib (Bot) 14 0.339903D+00 -0.468645 -1.079095 Vib (Bot) 15 0.330534D+00 -0.480784 -1.107046 Vib (Bot) 16 0.263278D+00 -0.579586 -1.334546 Vib (V=0) 0.294196D+04 3.468636 7.986831 Vib (V=0) 1 0.472078D+01 0.674014 1.551974 Vib (V=0) 2 0.349595D+01 0.543565 1.251604 Vib (V=0) 3 0.266124D+01 0.425084 0.978792 Vib (V=0) 4 0.252755D+01 0.402699 0.927249 Vib (V=0) 5 0.197676D+01 0.295954 0.681459 Vib (V=0) 6 0.148245D+01 0.170979 0.393693 Vib (V=0) 7 0.143363D+01 0.156438 0.360213 Vib (V=0) 8 0.140230D+01 0.146840 0.338112 Vib (V=0) 9 0.136094D+01 0.133839 0.308175 Vib (V=0) 10 0.133367D+01 0.125048 0.287934 Vib (V=0) 11 0.122203D+01 0.087083 0.200516 Vib (V=0) 12 0.117824D+01 0.071233 0.164020 Vib (V=0) 13 0.113780D+01 0.056066 0.129097 Vib (V=0) 14 0.110459D+01 0.043203 0.099478 Vib (V=0) 15 0.109938D+01 0.041147 0.094744 Vib (V=0) 16 0.106508D+01 0.027382 0.063050 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.739676D+06 5.869041 13.513967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001122 0.000003320 -0.000000430 2 6 0.000000598 0.000000726 0.000001599 3 1 0.000000709 0.000000856 -0.000004380 4 1 0.000001497 -0.000000063 -0.000000654 5 6 -0.000003442 -0.000001053 -0.000017261 6 6 0.000000359 -0.000002669 0.000002513 7 1 -0.000001300 0.000002274 -0.000004438 8 1 -0.000000771 0.000003341 0.000000119 9 6 -0.000009622 0.000003296 -0.000001436 10 1 -0.000000096 -0.000003279 0.000003894 11 1 0.000001498 -0.000003922 -0.000000688 12 6 0.000026758 0.000017129 -0.000004148 13 1 -0.000002552 0.000002431 0.000001543 14 1 -0.000004254 -0.000002141 -0.000004060 15 6 0.000000009 0.000005261 0.000007218 16 1 0.000000436 -0.000002658 -0.000003704 17 1 -0.000000916 -0.000002974 0.000001283 18 1 0.000003357 -0.000002381 -0.000000143 19 8 -0.000003776 0.000002978 0.000013956 20 1 0.000005759 -0.000002798 0.000003095 21 8 -0.000052584 -0.000000761 0.000004189 22 8 0.000039457 -0.000016913 0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052584 RMS 0.000010045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042554 RMS 0.000005244 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 --- 0.00178 0.00192 0.00209 0.00243 0.00273 Eigenvalues --- 0.00351 0.00429 0.03414 0.03807 0.03862 Eigenvalues --- 0.03956 0.04313 0.04437 0.04483 0.04573 Eigenvalues --- 0.04582 0.04607 0.05906 0.06536 0.06814 Eigenvalues --- 0.07215 0.07646 0.09436 0.09956 0.12118 Eigenvalues --- 0.12220 0.12474 0.12782 0.13586 0.14220 Eigenvalues --- 0.14392 0.14501 0.16222 0.16418 0.18163 Eigenvalues --- 0.19026 0.21422 0.23140 0.27030 0.27748 Eigenvalues --- 0.28154 0.28978 0.29614 0.31800 0.33136 Eigenvalues --- 0.33552 0.33589 0.33701 0.33771 0.33850 Eigenvalues --- 0.34023 0.34170 0.34380 0.34543 0.34575 Eigenvalues --- 0.34827 0.34967 0.37179 0.53910 0.54477 Angle between quadratic step and forces= 80.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023047 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R2 2.06107 0.00000 0.00000 0.00001 0.00001 2.06108 R3 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R4 2.88538 0.00000 0.00000 0.00001 0.00001 2.88539 R5 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 R6 2.88580 0.00000 0.00000 -0.00001 -0.00001 2.88579 R7 2.69835 0.00002 0.00000 0.00006 0.00006 2.69841 R8 2.06524 0.00000 0.00000 0.00002 0.00002 2.06526 R9 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R10 2.88194 0.00000 0.00000 0.00001 0.00001 2.88194 R11 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 R12 2.06166 0.00000 0.00000 0.00001 0.00001 2.06167 R13 2.85461 0.00000 0.00000 -0.00003 -0.00003 2.85458 R14 2.06041 0.00000 0.00000 0.00001 0.00001 2.06042 R15 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R16 2.73355 0.00002 0.00000 0.00012 0.00012 2.73367 R17 2.06126 0.00000 0.00000 0.00001 0.00001 2.06127 R18 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R19 2.06356 0.00000 0.00000 0.00001 0.00001 2.06358 R20 1.81025 0.00001 0.00000 0.00001 0.00001 1.81026 R21 2.45763 -0.00004 0.00000 -0.00009 -0.00009 2.45754 A1 1.89778 0.00000 0.00000 0.00000 0.00000 1.89778 A2 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A3 1.92538 0.00000 0.00000 -0.00001 -0.00001 1.92538 A4 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A5 1.93898 0.00000 0.00000 0.00001 0.00001 1.93900 A6 1.92790 0.00000 0.00000 0.00000 0.00000 1.92790 A7 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A8 1.92498 0.00000 0.00000 0.00001 0.00001 1.92499 A9 1.91274 0.00000 0.00000 -0.00003 -0.00003 1.91272 A10 1.95677 0.00000 0.00000 0.00003 0.00003 1.95679 A11 1.83902 0.00000 0.00000 -0.00001 -0.00001 1.83901 A12 1.91778 0.00000 0.00000 -0.00001 -0.00001 1.91777 A13 1.89203 0.00000 0.00000 0.00001 0.00001 1.89203 A14 1.86961 0.00000 0.00000 0.00000 0.00000 1.86961 A15 2.00440 0.00000 0.00000 0.00002 0.00002 2.00442 A16 1.86559 0.00000 0.00000 -0.00002 -0.00002 1.86557 A17 1.91779 0.00000 0.00000 0.00001 0.00001 1.91780 A18 1.90900 0.00000 0.00000 -0.00001 -0.00001 1.90898 A19 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A20 1.92986 0.00000 0.00000 0.00001 0.00001 1.92987 A21 1.93048 0.00000 0.00000 -0.00001 -0.00001 1.93048 A22 1.87789 0.00000 0.00000 -0.00002 -0.00002 1.87787 A23 1.91376 0.00000 0.00000 0.00000 0.00000 1.91375 A24 1.89809 0.00000 0.00000 0.00003 0.00003 1.89812 A25 1.95900 0.00000 0.00000 0.00003 0.00003 1.95903 A26 1.96253 0.00000 0.00000 0.00006 0.00006 1.96259 A27 1.88516 0.00000 0.00000 -0.00002 -0.00002 1.88513 A28 1.90514 0.00000 0.00000 0.00003 0.00003 1.90517 A29 1.87502 0.00000 0.00000 -0.00005 -0.00005 1.87497 A30 1.87282 0.00000 0.00000 -0.00005 -0.00005 1.87277 A31 1.93771 0.00000 0.00000 0.00002 0.00002 1.93773 A32 1.93627 0.00000 0.00000 0.00001 0.00001 1.93628 A33 1.92401 0.00000 0.00000 0.00002 0.00002 1.92403 A34 1.89810 0.00000 0.00000 -0.00002 -0.00002 1.89808 A35 1.88047 0.00000 0.00000 -0.00003 -0.00003 1.88044 A36 1.88558 0.00000 0.00000 -0.00001 -0.00001 1.88557 A37 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A38 1.94974 -0.00001 0.00000 -0.00002 -0.00002 1.94972 D1 0.99597 0.00000 0.00000 -0.00004 -0.00004 0.99593 D2 -3.12637 0.00000 0.00000 0.00000 0.00000 -3.12636 D3 -1.01286 0.00000 0.00000 -0.00001 -0.00001 -1.01287 D4 -1.10993 0.00000 0.00000 -0.00004 -0.00004 -1.10997 D5 1.05092 0.00000 0.00000 0.00001 0.00001 1.05092 D6 -3.11876 0.00000 0.00000 -0.00001 -0.00001 -3.11877 D7 3.08557 0.00000 0.00000 -0.00004 -0.00004 3.08553 D8 -1.03677 0.00000 0.00000 0.00000 0.00000 -1.03676 D9 1.07674 0.00000 0.00000 -0.00001 -0.00001 1.07673 D10 0.98470 0.00000 0.00000 0.00003 0.00003 0.98473 D11 -1.02275 0.00000 0.00000 0.00005 0.00005 -1.02270 D12 3.13668 0.00000 0.00000 0.00006 0.00006 3.13675 D13 -1.15735 0.00000 0.00000 0.00000 0.00000 -1.15735 D14 3.11838 0.00000 0.00000 0.00002 0.00002 3.11840 D15 0.99463 0.00000 0.00000 0.00003 0.00003 0.99466 D16 3.04024 0.00000 0.00000 0.00000 0.00000 3.04024 D17 1.03279 0.00000 0.00000 0.00002 0.00002 1.03281 D18 -1.09096 0.00000 0.00000 0.00003 0.00003 -1.09093 D19 -1.13207 0.00000 0.00000 -0.00005 -0.00005 -1.13212 D20 3.03834 0.00000 0.00000 -0.00005 -0.00005 3.03829 D21 0.95041 0.00000 0.00000 -0.00006 -0.00006 0.95035 D22 1.00178 0.00000 0.00000 -0.00002 -0.00002 1.00176 D23 -1.11099 0.00000 0.00000 -0.00002 -0.00002 -1.11101 D24 3.08427 0.00000 0.00000 -0.00003 -0.00003 3.08423 D25 3.04061 0.00000 0.00000 -0.00002 -0.00002 3.04059 D26 0.92784 0.00000 0.00000 -0.00002 -0.00002 0.92782 D27 -1.16009 0.00000 0.00000 -0.00003 -0.00003 -1.16013 D28 -1.11265 0.00000 0.00000 -0.00035 -0.00035 -1.11301 D29 3.11648 0.00000 0.00000 -0.00033 -0.00033 3.11614 D30 1.00520 0.00000 0.00000 -0.00036 -0.00036 1.00485 D31 0.87988 0.00000 0.00000 0.00019 0.00019 0.88007 D32 -1.18750 0.00000 0.00000 0.00021 0.00021 -1.18728 D33 2.99203 0.00000 0.00000 0.00018 0.00018 2.99221 D34 3.01804 0.00000 0.00000 0.00022 0.00022 3.01826 D35 0.95066 0.00000 0.00000 0.00024 0.00024 0.95090 D36 -1.15300 0.00000 0.00000 0.00021 0.00021 -1.15279 D37 -1.22232 0.00000 0.00000 0.00019 0.00019 -1.22212 D38 2.99350 0.00000 0.00000 0.00021 0.00021 2.99371 D39 0.88983 0.00000 0.00000 0.00018 0.00018 0.89002 D40 -1.11461 0.00000 0.00000 0.00045 0.00045 -1.11416 D41 1.04158 0.00000 0.00000 0.00056 0.00056 1.04214 D42 3.10476 0.00000 0.00000 0.00051 0.00051 3.10528 D43 0.99705 0.00000 0.00000 0.00044 0.00044 0.99749 D44 -3.12994 0.00000 0.00000 0.00054 0.00054 -3.12940 D45 -1.06676 0.00000 0.00000 0.00050 0.00050 -1.06626 D46 3.04607 0.00000 0.00000 0.00043 0.00043 3.04650 D47 -1.08092 0.00000 0.00000 0.00053 0.00053 -1.08039 D48 0.98226 0.00000 0.00000 0.00049 0.00049 0.98275 D49 -3.13178 0.00000 0.00000 0.00040 0.00040 -3.13138 D50 1.03460 0.00000 0.00000 0.00041 0.00041 1.03501 D51 -1.01202 0.00000 0.00000 0.00043 0.00043 -1.01160 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-8.450233D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4279 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5251 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5106 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4465 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3005 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7351 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.318 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3163 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8275 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0956 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4607 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.466 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2933 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5921 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1144 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.3679 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8804 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4051 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.121 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8439 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8906 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8811 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3776 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6031 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5729 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.6085 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.5951 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6501 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7527 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2426 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4448 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.0115 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1567 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.4309 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3048 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0226 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9399 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2377 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.753 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7429 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0356 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7585 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7116 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.065 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.1276 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0326 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.5943 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2131 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.6919 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.7903 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4023 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.6928 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.4191 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.5993 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.7187 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.3114 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.6702 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.9882 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.193 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.1746 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.5074 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8628 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.084 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4545 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.398 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6551 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7154 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2142 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.1611 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.4685 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.7503 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.5609 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.5939 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.4132 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.0386 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.4305 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.9209 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.4691 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.0618 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -70.0335 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.5147 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.9837 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -63.8625 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 59.6781 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 177.8898 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.1268 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -179.3325 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -61.1209 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 174.5271 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -61.9323 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 56.2794 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -179.4379 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 59.2783 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 8 hours 31 minutes 27.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 10:42:01 2018.