Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254805/Gau-52266.inp" -scrdir="/scratch/8254805/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 52271. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p037.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.08984 -0.29794 2.16294 6 1.17063 0.55157 1.47526 1 0.35273 1.24889 1.68376 1 2.1167 1.06607 1.6661 6 1.11521 0.09582 0.0195 6 -0.03702 -0.88061 -0.28614 1 0.21715 -1.84463 0.17263 1 -0.08815 -1.05175 -1.36834 6 -1.43587 -0.51646 0.22973 1 -1.40746 -0.32408 1.31054 6 -2.45149 -1.61716 -0.07229 1 -2.18649 -2.53558 0.46483 1 -2.4778 -1.83507 -1.14617 1 -3.45161 -1.31044 0.24522 6 1.22679 1.25548 -0.96593 1 0.35213 1.9043 -0.87324 1 1.26908 0.88477 -1.99581 1 2.13081 1.83757 -0.7656 8 2.30443 -0.81006 -0.20913 8 3.46513 -0.20565 -0.05224 8 -1.78941 0.71449 -0.4273 8 -3.06 1.16004 0.14036 1 -2.80772 2.05553 0.42891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.5409 estimate D2E/DX2 ! ! R6 R(5,15) 1.5259 estimate D2E/DX2 ! ! R7 R(5,19) 1.5123 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.0968 estimate D2E/DX2 ! ! R10 R(6,9) 1.5348 estimate D2E/DX2 ! ! R11 R(9,10) 1.0982 estimate D2E/DX2 ! ! R12 R(9,11) 1.5278 estimate D2E/DX2 ! ! R13 R(9,21) 1.4394 estimate D2E/DX2 ! ! R14 R(11,12) 1.0965 estimate D2E/DX2 ! ! R15 R(11,13) 1.0961 estimate D2E/DX2 ! ! R16 R(11,14) 1.0932 estimate D2E/DX2 ! ! R17 R(15,16) 1.093 estimate D2E/DX2 ! ! R18 R(15,17) 1.0954 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.318 estimate D2E/DX2 ! ! R21 R(21,22) 1.4612 estimate D2E/DX2 ! ! R22 R(22,23) 0.9741 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6099 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5971 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.3656 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2618 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1613 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7719 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.9227 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.7269 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.1256 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.0898 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.2793 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.4634 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4895 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.2341 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.6787 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6298 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.2004 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.036 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.4137 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.6232 estimate D2E/DX2 ! ! A21 A(6,9,21) 105.8635 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.7524 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.8054 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.2597 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.24 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.6622 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.4013 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6159 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2909 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5648 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7466 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.659 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2813 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.1513 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2683 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6886 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5665 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.2781 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.7994 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 48.0038 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.9347 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.9318 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -72.572 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.4895 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.4924 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 168.3036 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.635 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 58.368 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -72.1887 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 172.4873 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 47.5207 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 156.4114 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 41.0874 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -83.8792 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 41.881 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -73.443 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 161.5905 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.5299 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.1894 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.8968 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.4489 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -52.8318 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.1243 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.6658 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.3851 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.9074 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.8186 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.0299 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.5628 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -54.0217 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.3945 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 62.3985 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 66.3625 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -56.0103 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -177.2173 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -179.0864 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 58.5408 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -62.6661 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 64.0363 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.1405 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.3586 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -58.7151 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -178.892 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 60.8899 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -177.9464 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 61.8767 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -58.3414 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -174.4977 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -56.3261 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 64.0608 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 124.7849 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.089840 -0.297939 2.162943 2 6 0 1.170628 0.551567 1.475257 3 1 0 0.352731 1.248886 1.683763 4 1 0 2.116699 1.066066 1.666103 5 6 0 1.115207 0.095818 0.019497 6 6 0 -0.037017 -0.880610 -0.286138 7 1 0 0.217148 -1.844630 0.172630 8 1 0 -0.088152 -1.051751 -1.368339 9 6 0 -1.435867 -0.516458 0.229727 10 1 0 -1.407461 -0.324081 1.310542 11 6 0 -2.451491 -1.617162 -0.072293 12 1 0 -2.186485 -2.535583 0.464827 13 1 0 -2.477800 -1.835068 -1.146169 14 1 0 -3.451608 -1.310440 0.245222 15 6 0 1.226793 1.255479 -0.965933 16 1 0 0.352130 1.904297 -0.873244 17 1 0 1.269079 0.884767 -1.995812 18 1 0 2.130813 1.837569 -0.765597 19 8 0 2.304431 -0.810062 -0.209129 20 8 0 3.465132 -0.205646 -0.052244 21 8 0 -1.789405 0.714487 -0.427296 22 8 0 -3.059999 1.160043 0.140358 23 1 0 -2.807722 2.055533 0.428914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095947 0.000000 3 H 1.779216 1.094844 0.000000 4 H 1.778145 1.093701 1.773504 0.000000 5 C 2.179461 1.526439 2.163496 2.157702 0.000000 6 C 2.758135 2.571391 2.926972 3.498469 1.540923 7 H 2.667431 2.889242 3.445540 3.782976 2.143665 8 H 3.798138 3.498742 3.847419 4.307477 2.165889 9 C 3.188145 3.079909 2.903402 4.145875 2.631930 10 H 2.638898 2.727716 2.389936 3.805080 2.864780 11 C 4.390633 4.496448 4.377399 5.575849 3.957785 12 H 4.315664 4.671367 4.717587 5.738670 4.245440 13 H 5.103043 5.087134 5.052840 6.118404 4.242263 14 H 5.032650 5.132750 4.805470 6.218740 4.783755 15 C 3.495959 2.541270 2.790146 2.784856 1.525889 16 H 3.822629 2.831126 2.639668 3.203844 2.156356 17 H 4.327374 3.488414 3.809403 3.763104 2.169698 18 H 3.770990 2.756299 3.083421 2.551192 2.163683 19 O 2.713711 2.444729 3.410490 2.659247 1.512330 20 O 3.249244 2.858562 3.849211 2.527497 2.370269 21 O 4.003048 3.522506 3.054652 4.445624 3.003189 22 O 4.841252 4.477768 3.746561 5.397678 4.310398 23 H 4.872030 4.379956 3.494823 5.172969 4.404257 6 7 8 9 10 6 C 0.000000 7 H 1.097453 0.000000 8 H 1.096842 1.759673 0.000000 9 C 1.534765 2.121264 2.157936 0.000000 10 H 2.176517 2.499253 3.073513 1.098170 0.000000 11 C 2.533362 2.689491 2.754051 1.527828 2.162011 12 H 2.814800 2.517985 3.156779 2.166925 2.492560 13 H 2.758272 3.000344 2.524552 2.171968 3.076384 14 H 3.482317 3.708153 3.739430 2.166532 2.507259 15 C 2.573366 3.453460 2.685949 3.414546 3.823172 16 H 2.872601 3.894422 3.029387 3.205235 3.582004 17 H 2.783061 3.641196 2.446610 3.772690 4.422347 18 H 3.509682 4.254524 3.692597 4.387860 4.637075 19 O 2.343776 2.360682 2.669576 3.777384 4.040262 20 O 3.574259 3.645029 3.882503 4.918933 5.060966 21 O 2.373842 3.306848 2.626675 1.439407 2.060239 22 O 3.672136 4.446211 4.000009 2.335904 2.510545 23 H 4.099883 4.942347 4.503487 2.921780 2.898372 11 12 13 14 15 11 C 0.000000 12 H 1.096459 0.000000 13 H 1.096077 1.780700 0.000000 14 H 1.093219 1.774750 1.777500 0.000000 15 C 4.751887 5.298084 4.827833 5.471588 0.000000 16 H 4.571924 5.286543 4.697429 5.104304 1.092974 17 H 4.878751 5.449262 4.707281 5.667985 1.095384 18 H 5.780428 6.267173 5.905287 6.488077 1.093716 19 O 4.825860 4.857980 4.979801 5.795584 2.449595 20 O 6.082697 6.134879 6.258604 7.010731 2.824867 21 O 2.449688 3.393599 2.736950 2.704723 3.111310 22 O 2.851030 3.811294 3.311314 2.503526 4.428270 23 H 3.723815 4.633095 4.210286 3.431925 4.343155 16 17 18 19 20 16 H 0.000000 17 H 1.772116 0.000000 18 H 1.783186 1.778720 0.000000 19 O 3.408852 2.671448 2.711042 0.000000 20 O 3.849244 3.128755 2.542441 1.318013 0.000000 21 O 2.490118 3.441448 4.091927 4.373939 5.347660 22 O 3.636472 4.835278 5.312657 5.725431 6.669298 23 H 3.420987 4.885724 5.085616 5.895154 6.685293 21 22 23 21 O 0.000000 22 O 1.461219 0.000000 23 H 1.889039 0.974069 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089840 0.297939 2.162943 2 6 0 -1.170628 -0.551567 1.475257 3 1 0 -0.352731 -1.248886 1.683763 4 1 0 -2.116699 -1.066066 1.666103 5 6 0 -1.115207 -0.095818 0.019497 6 6 0 0.037017 0.880610 -0.286138 7 1 0 -0.217148 1.844630 0.172630 8 1 0 0.088152 1.051751 -1.368339 9 6 0 1.435867 0.516458 0.229727 10 1 0 1.407461 0.324081 1.310542 11 6 0 2.451491 1.617162 -0.072293 12 1 0 2.186485 2.535583 0.464827 13 1 0 2.477800 1.835068 -1.146169 14 1 0 3.451608 1.310440 0.245222 15 6 0 -1.226793 -1.255479 -0.965933 16 1 0 -0.352130 -1.904297 -0.873244 17 1 0 -1.269079 -0.884767 -1.995812 18 1 0 -2.130813 -1.837569 -0.765597 19 8 0 -2.304431 0.810062 -0.209129 20 8 0 -3.465132 0.205646 -0.052244 21 8 0 1.789405 -0.714487 -0.427296 22 8 0 3.059999 -1.160043 0.140358 23 1 0 2.807722 -2.055533 0.428914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4996257 0.6885681 0.6255531 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 591.8177961341 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 591.8023308264 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.182526014 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36475 -19.32358 -19.32117 -19.31981 -10.37083 Alpha occ. eigenvalues -- -10.35957 -10.30704 -10.29178 -10.28496 -10.28383 Alpha occ. eigenvalues -- -1.28620 -1.22894 -1.03224 -0.98791 -0.88968 Alpha occ. eigenvalues -- -0.86373 -0.80531 -0.79969 -0.70650 -0.66394 Alpha occ. eigenvalues -- -0.62706 -0.60294 -0.59660 -0.58925 -0.58420 Alpha occ. eigenvalues -- -0.53807 -0.52867 -0.52080 -0.50405 -0.49518 Alpha occ. eigenvalues -- -0.48641 -0.47703 -0.47265 -0.46477 -0.44405 Alpha occ. eigenvalues -- -0.43389 -0.42847 -0.40694 -0.36361 -0.36308 Alpha occ. eigenvalues -- -0.36025 Alpha virt. eigenvalues -- 0.02537 0.03354 0.03729 0.03945 0.05127 Alpha virt. eigenvalues -- 0.05283 0.05477 0.06035 0.06413 0.07451 Alpha virt. eigenvalues -- 0.07483 0.07990 0.08373 0.09196 0.09884 Alpha virt. eigenvalues -- 0.10872 0.10949 0.11359 0.11857 0.12396 Alpha virt. eigenvalues -- 0.12703 0.13080 0.13290 0.13557 0.14069 Alpha virt. eigenvalues -- 0.14137 0.14756 0.15255 0.15760 0.15904 Alpha virt. eigenvalues -- 0.16635 0.16768 0.17374 0.17928 0.18124 Alpha virt. eigenvalues -- 0.18628 0.18863 0.19302 0.20199 0.20984 Alpha virt. eigenvalues -- 0.21174 0.21539 0.21882 0.22246 0.23028 Alpha virt. eigenvalues -- 0.23161 0.23473 0.24101 0.24413 0.24891 Alpha virt. eigenvalues -- 0.25136 0.26001 0.26270 0.26526 0.27370 Alpha virt. eigenvalues -- 0.27498 0.28584 0.28937 0.29269 0.29487 Alpha virt. eigenvalues -- 0.30049 0.30213 0.30898 0.31285 0.31963 Alpha virt. eigenvalues -- 0.32239 0.32564 0.33411 0.34147 0.34189 Alpha virt. eigenvalues -- 0.34419 0.35208 0.35822 0.36056 0.36684 Alpha virt. eigenvalues -- 0.36886 0.37204 0.37735 0.38373 0.38689 Alpha virt. eigenvalues -- 0.39101 0.39472 0.39618 0.40008 0.40475 Alpha virt. eigenvalues -- 0.41044 0.41313 0.41577 0.42056 0.42555 Alpha virt. eigenvalues -- 0.42774 0.43107 0.43950 0.44150 0.44328 Alpha virt. eigenvalues -- 0.44764 0.45013 0.45764 0.46248 0.46728 Alpha virt. eigenvalues -- 0.46945 0.47202 0.47694 0.48692 0.48860 Alpha virt. eigenvalues -- 0.49141 0.49665 0.49865 0.50783 0.51689 Alpha virt. eigenvalues -- 0.51878 0.52478 0.52991 0.53048 0.53761 Alpha virt. eigenvalues -- 0.54597 0.55014 0.55180 0.55658 0.56218 Alpha virt. eigenvalues -- 0.56932 0.57187 0.57813 0.58238 0.58460 Alpha virt. eigenvalues -- 0.59143 0.59915 0.60831 0.61818 0.62126 Alpha virt. eigenvalues -- 0.62334 0.63073 0.63387 0.63578 0.64394 Alpha virt. eigenvalues -- 0.65364 0.65890 0.67145 0.67265 0.68687 Alpha virt. eigenvalues -- 0.69165 0.69255 0.69914 0.70342 0.71340 Alpha virt. eigenvalues -- 0.71876 0.72522 0.73124 0.73244 0.74037 Alpha virt. eigenvalues -- 0.74964 0.75387 0.76150 0.76580 0.76693 Alpha virt. eigenvalues -- 0.76847 0.78363 0.78756 0.79392 0.79866 Alpha virt. eigenvalues -- 0.80433 0.81389 0.81828 0.82300 0.82587 Alpha virt. eigenvalues -- 0.83387 0.83543 0.84559 0.85421 0.85840 Alpha virt. eigenvalues -- 0.86424 0.86754 0.87156 0.87954 0.88668 Alpha virt. eigenvalues -- 0.88968 0.89740 0.90011 0.90875 0.91040 Alpha virt. eigenvalues -- 0.91160 0.91585 0.92268 0.93085 0.93286 Alpha virt. eigenvalues -- 0.93818 0.94558 0.94662 0.96164 0.96487 Alpha virt. eigenvalues -- 0.96597 0.97285 0.98046 0.98420 0.98679 Alpha virt. eigenvalues -- 0.98952 0.99357 1.00290 1.01043 1.01286 Alpha virt. eigenvalues -- 1.01645 1.02752 1.03003 1.03910 1.04635 Alpha virt. eigenvalues -- 1.04807 1.05581 1.06299 1.06667 1.07786 Alpha virt. eigenvalues -- 1.08193 1.08921 1.09470 1.09946 1.10679 Alpha virt. eigenvalues -- 1.10889 1.11875 1.12543 1.13013 1.13553 Alpha virt. eigenvalues -- 1.14451 1.14803 1.15691 1.15986 1.16639 Alpha virt. eigenvalues -- 1.17183 1.17956 1.18956 1.19266 1.19534 Alpha virt. eigenvalues -- 1.20716 1.21039 1.22310 1.22609 1.23369 Alpha virt. eigenvalues -- 1.24172 1.24496 1.24929 1.26764 1.27288 Alpha virt. eigenvalues -- 1.28128 1.29139 1.29803 1.31082 1.31498 Alpha virt. eigenvalues -- 1.31959 1.32260 1.33518 1.34049 1.34629 Alpha virt. eigenvalues -- 1.35452 1.36223 1.37021 1.37119 1.38038 Alpha virt. eigenvalues -- 1.38157 1.40389 1.40689 1.41192 1.41348 Alpha virt. eigenvalues -- 1.41852 1.42742 1.43335 1.44189 1.44754 Alpha virt. eigenvalues -- 1.45323 1.46675 1.46894 1.47371 1.47903 Alpha virt. eigenvalues -- 1.49027 1.49780 1.50535 1.50962 1.51818 Alpha virt. eigenvalues -- 1.52386 1.53906 1.54612 1.55340 1.55826 Alpha virt. eigenvalues -- 1.56577 1.56813 1.57885 1.58185 1.58506 Alpha virt. eigenvalues -- 1.58940 1.60242 1.60382 1.61067 1.61419 Alpha virt. eigenvalues -- 1.61804 1.62382 1.63376 1.63989 1.64780 Alpha virt. eigenvalues -- 1.65232 1.66045 1.66308 1.67261 1.67524 Alpha virt. eigenvalues -- 1.67813 1.68627 1.69480 1.70365 1.70849 Alpha virt. eigenvalues -- 1.71949 1.72138 1.72964 1.74115 1.74170 Alpha virt. eigenvalues -- 1.75155 1.76588 1.77305 1.77407 1.77974 Alpha virt. eigenvalues -- 1.78775 1.79211 1.79464 1.80119 1.80383 Alpha virt. eigenvalues -- 1.81174 1.82506 1.83269 1.85025 1.85295 Alpha virt. eigenvalues -- 1.86312 1.87105 1.87651 1.87985 1.88934 Alpha virt. eigenvalues -- 1.89744 1.90374 1.90870 1.92241 1.92975 Alpha virt. eigenvalues -- 1.93449 1.95502 1.96434 1.97907 1.98640 Alpha virt. eigenvalues -- 1.99639 1.99786 2.00874 2.01672 2.02923 Alpha virt. eigenvalues -- 2.03248 2.03644 2.05106 2.05610 2.06347 Alpha virt. eigenvalues -- 2.07333 2.07825 2.08756 2.10032 2.10216 Alpha virt. eigenvalues -- 2.11251 2.12069 2.13360 2.14080 2.15029 Alpha virt. eigenvalues -- 2.15948 2.16394 2.17921 2.18215 2.19424 Alpha virt. eigenvalues -- 2.19890 2.20183 2.21139 2.21458 2.23052 Alpha virt. eigenvalues -- 2.24124 2.24960 2.25167 2.26764 2.27630 Alpha virt. eigenvalues -- 2.27873 2.28666 2.29734 2.31232 2.32326 Alpha virt. eigenvalues -- 2.33581 2.34248 2.34862 2.36536 2.37434 Alpha virt. eigenvalues -- 2.37893 2.39646 2.40973 2.41767 2.43725 Alpha virt. eigenvalues -- 2.44813 2.46094 2.47629 2.48734 2.49278 Alpha virt. eigenvalues -- 2.51548 2.52453 2.53698 2.54709 2.55702 Alpha virt. eigenvalues -- 2.56738 2.58065 2.60520 2.61547 2.62620 Alpha virt. eigenvalues -- 2.63273 2.65079 2.66334 2.66916 2.68496 Alpha virt. eigenvalues -- 2.70115 2.70955 2.71705 2.72796 2.74885 Alpha virt. eigenvalues -- 2.75296 2.76756 2.78286 2.81518 2.83724 Alpha virt. eigenvalues -- 2.87613 2.87961 2.90461 2.91483 2.93538 Alpha virt. eigenvalues -- 2.95683 2.99203 2.99951 3.01197 3.03671 Alpha virt. eigenvalues -- 3.04160 3.05381 3.08515 3.10759 3.12936 Alpha virt. eigenvalues -- 3.13256 3.18496 3.20539 3.22123 3.23816 Alpha virt. eigenvalues -- 3.24748 3.26608 3.28088 3.28316 3.29834 Alpha virt. eigenvalues -- 3.31850 3.32395 3.33444 3.33976 3.36049 Alpha virt. eigenvalues -- 3.37810 3.39673 3.41422 3.41659 3.42818 Alpha virt. eigenvalues -- 3.44192 3.44690 3.46017 3.46960 3.49796 Alpha virt. eigenvalues -- 3.50917 3.51917 3.52771 3.52896 3.53936 Alpha virt. eigenvalues -- 3.54231 3.57097 3.57349 3.57669 3.58077 Alpha virt. eigenvalues -- 3.58978 3.59794 3.61232 3.62909 3.63663 Alpha virt. eigenvalues -- 3.63991 3.66775 3.67382 3.68758 3.69698 Alpha virt. eigenvalues -- 3.70418 3.71603 3.71773 3.73631 3.74541 Alpha virt. eigenvalues -- 3.75491 3.76286 3.77666 3.78460 3.79682 Alpha virt. eigenvalues -- 3.80183 3.80655 3.80975 3.82421 3.84383 Alpha virt. eigenvalues -- 3.84977 3.86740 3.88209 3.88904 3.90403 Alpha virt. eigenvalues -- 3.90864 3.92889 3.93534 3.94905 3.95959 Alpha virt. eigenvalues -- 3.96688 3.97913 3.98817 4.00887 4.02106 Alpha virt. eigenvalues -- 4.03323 4.03787 4.05417 4.06328 4.07275 Alpha virt. eigenvalues -- 4.07692 4.08736 4.09020 4.10148 4.11648 Alpha virt. eigenvalues -- 4.12935 4.13467 4.14440 4.15381 4.17478 Alpha virt. eigenvalues -- 4.19037 4.19712 4.21337 4.21828 4.22554 Alpha virt. eigenvalues -- 4.23633 4.25423 4.26093 4.28209 4.29105 Alpha virt. eigenvalues -- 4.32206 4.33363 4.34133 4.35487 4.36564 Alpha virt. eigenvalues -- 4.39404 4.41026 4.41374 4.42428 4.43811 Alpha virt. eigenvalues -- 4.45237 4.47063 4.48673 4.50403 4.51688 Alpha virt. eigenvalues -- 4.52793 4.53407 4.54690 4.55567 4.55846 Alpha virt. eigenvalues -- 4.56538 4.60622 4.60752 4.61566 4.62825 Alpha virt. eigenvalues -- 4.64525 4.64867 4.66232 4.67203 4.68115 Alpha virt. eigenvalues -- 4.68345 4.70762 4.71739 4.72436 4.74503 Alpha virt. eigenvalues -- 4.75232 4.77135 4.79171 4.80918 4.81570 Alpha virt. eigenvalues -- 4.84082 4.85670 4.86711 4.88033 4.89595 Alpha virt. eigenvalues -- 4.90522 4.91697 4.93489 4.94527 4.95905 Alpha virt. eigenvalues -- 4.98032 5.00904 5.01852 5.02794 5.02984 Alpha virt. eigenvalues -- 5.05250 5.06151 5.08304 5.08825 5.10030 Alpha virt. eigenvalues -- 5.10739 5.12075 5.14140 5.14965 5.16084 Alpha virt. eigenvalues -- 5.16553 5.18712 5.19845 5.21243 5.23337 Alpha virt. eigenvalues -- 5.23976 5.24692 5.25834 5.26499 5.28656 Alpha virt. eigenvalues -- 5.30061 5.31509 5.31927 5.33293 5.35791 Alpha virt. eigenvalues -- 5.38313 5.40060 5.42919 5.44193 5.46641 Alpha virt. eigenvalues -- 5.47732 5.49818 5.50780 5.52751 5.54821 Alpha virt. eigenvalues -- 5.58021 5.58415 5.59805 5.62793 5.63759 Alpha virt. eigenvalues -- 5.67401 5.72679 5.76464 5.78788 5.80718 Alpha virt. eigenvalues -- 5.81385 5.85100 5.87013 5.89245 5.90991 Alpha virt. eigenvalues -- 5.92769 5.95102 5.95777 5.97731 5.99292 Alpha virt. eigenvalues -- 6.01676 6.03616 6.05491 6.06402 6.10265 Alpha virt. eigenvalues -- 6.13355 6.15805 6.25193 6.28000 6.28847 Alpha virt. eigenvalues -- 6.30011 6.33067 6.35407 6.38353 6.44105 Alpha virt. eigenvalues -- 6.47460 6.47815 6.50523 6.51532 6.57692 Alpha virt. eigenvalues -- 6.58338 6.61368 6.62908 6.63797 6.64676 Alpha virt. eigenvalues -- 6.65421 6.68461 6.69828 6.73212 6.73494 Alpha virt. eigenvalues -- 6.75748 6.79611 6.80886 6.82849 6.84530 Alpha virt. eigenvalues -- 6.86878 6.89821 6.91260 6.93306 6.94126 Alpha virt. eigenvalues -- 6.96196 7.03113 7.05088 7.07596 7.11465 Alpha virt. eigenvalues -- 7.15882 7.17394 7.20748 7.22841 7.24883 Alpha virt. eigenvalues -- 7.33054 7.33469 7.39215 7.48880 7.50078 Alpha virt. eigenvalues -- 7.54116 7.69235 7.82123 7.86221 7.97141 Alpha virt. eigenvalues -- 8.11960 8.33731 8.38243 13.56083 14.85982 Alpha virt. eigenvalues -- 15.24037 15.65040 17.44253 17.55923 17.73957 Alpha virt. eigenvalues -- 17.80554 18.51031 19.71024 Beta occ. eigenvalues -- -19.35582 -19.32358 -19.32117 -19.30288 -10.37117 Beta occ. eigenvalues -- -10.35959 -10.30705 -10.29160 -10.28497 -10.28368 Beta occ. eigenvalues -- -1.25711 -1.22894 -1.03199 -0.96619 -0.87631 Beta occ. eigenvalues -- -0.85632 -0.80416 -0.79884 -0.70325 -0.65803 Beta occ. eigenvalues -- -0.62697 -0.60116 -0.59126 -0.57732 -0.55277 Beta occ. eigenvalues -- -0.52907 -0.52294 -0.50686 -0.50125 -0.49239 Beta occ. eigenvalues -- -0.48198 -0.47246 -0.46441 -0.46175 -0.43670 Beta occ. eigenvalues -- -0.43066 -0.42274 -0.40675 -0.36111 -0.34371 Beta virt. eigenvalues -- -0.02925 0.02543 0.03354 0.03745 0.03970 Beta virt. eigenvalues -- 0.05146 0.05309 0.05481 0.06060 0.06418 Beta virt. eigenvalues -- 0.07453 0.07541 0.08006 0.08395 0.09215 Beta virt. eigenvalues -- 0.09910 0.10877 0.10965 0.11374 0.11860 Beta virt. eigenvalues -- 0.12552 0.12744 0.13152 0.13366 0.13682 Beta virt. eigenvalues -- 0.14081 0.14200 0.14783 0.15273 0.15796 Beta virt. eigenvalues -- 0.15939 0.16693 0.16896 0.17425 0.17960 Beta virt. eigenvalues -- 0.18141 0.18673 0.18959 0.19451 0.20416 Beta virt. eigenvalues -- 0.21000 0.21290 0.21561 0.21932 0.22293 Beta virt. eigenvalues -- 0.23052 0.23483 0.23847 0.24207 0.24529 Beta virt. eigenvalues -- 0.24946 0.25177 0.26138 0.26349 0.26688 Beta virt. eigenvalues -- 0.27404 0.27614 0.28689 0.29118 0.29330 Beta virt. eigenvalues -- 0.29499 0.30073 0.30280 0.31005 0.31355 Beta virt. eigenvalues -- 0.32009 0.32398 0.32630 0.33426 0.34174 Beta virt. eigenvalues -- 0.34225 0.34446 0.35258 0.35834 0.36121 Beta virt. eigenvalues -- 0.36698 0.36899 0.37233 0.37768 0.38380 Beta virt. eigenvalues -- 0.38697 0.39096 0.39494 0.39638 0.40044 Beta virt. eigenvalues -- 0.40484 0.41049 0.41316 0.41611 0.42099 Beta virt. eigenvalues -- 0.42571 0.42788 0.43124 0.44028 0.44166 Beta virt. eigenvalues -- 0.44362 0.44785 0.45006 0.45794 0.46284 Beta virt. eigenvalues -- 0.46737 0.46969 0.47260 0.47704 0.48749 Beta virt. eigenvalues -- 0.48885 0.49160 0.49689 0.49881 0.50799 Beta virt. eigenvalues -- 0.51716 0.51893 0.52476 0.53004 0.53061 Beta virt. eigenvalues -- 0.53787 0.54626 0.55029 0.55192 0.55680 Beta virt. eigenvalues -- 0.56249 0.56965 0.57202 0.57817 0.58284 Beta virt. eigenvalues -- 0.58511 0.59157 0.59944 0.60854 0.61827 Beta virt. eigenvalues -- 0.62188 0.62374 0.63124 0.63401 0.63589 Beta virt. eigenvalues -- 0.64417 0.65400 0.65922 0.67181 0.67303 Beta virt. eigenvalues -- 0.68854 0.69229 0.69462 0.70045 0.70374 Beta virt. eigenvalues -- 0.71462 0.71908 0.72539 0.73139 0.73304 Beta virt. eigenvalues -- 0.74081 0.75020 0.75476 0.76174 0.76635 Beta virt. eigenvalues -- 0.76788 0.76889 0.78376 0.78996 0.79484 Beta virt. eigenvalues -- 0.79959 0.80525 0.81616 0.82011 0.82368 Beta virt. eigenvalues -- 0.82676 0.83418 0.83651 0.84609 0.85453 Beta virt. eigenvalues -- 0.85870 0.86478 0.86806 0.87249 0.88043 Beta virt. eigenvalues -- 0.88752 0.88996 0.89768 0.90098 0.90906 Beta virt. eigenvalues -- 0.91160 0.91191 0.91655 0.92387 0.93096 Beta virt. eigenvalues -- 0.93381 0.93866 0.94586 0.94689 0.96190 Beta virt. eigenvalues -- 0.96501 0.96626 0.97329 0.98122 0.98508 Beta virt. eigenvalues -- 0.98717 0.99004 0.99418 1.00342 1.01129 Beta virt. eigenvalues -- 1.01359 1.01740 1.02791 1.03099 1.04022 Beta virt. eigenvalues -- 1.04652 1.04858 1.05648 1.06418 1.06678 Beta virt. eigenvalues -- 1.07957 1.08217 1.08971 1.09555 1.10043 Beta virt. eigenvalues -- 1.10699 1.10914 1.11884 1.12570 1.13072 Beta virt. eigenvalues -- 1.13654 1.14499 1.14870 1.15714 1.16000 Beta virt. eigenvalues -- 1.16678 1.17223 1.17972 1.18991 1.19297 Beta virt. eigenvalues -- 1.19565 1.20785 1.21127 1.22331 1.22641 Beta virt. eigenvalues -- 1.23404 1.24221 1.24531 1.24973 1.26800 Beta virt. eigenvalues -- 1.27358 1.28164 1.29164 1.29821 1.31099 Beta virt. eigenvalues -- 1.31536 1.32011 1.32320 1.33602 1.34077 Beta virt. eigenvalues -- 1.34643 1.35481 1.36236 1.37024 1.37156 Beta virt. eigenvalues -- 1.38076 1.38284 1.40441 1.40784 1.41234 Beta virt. eigenvalues -- 1.41539 1.41890 1.42958 1.43458 1.44263 Beta virt. eigenvalues -- 1.44824 1.45471 1.46719 1.46945 1.47388 Beta virt. eigenvalues -- 1.47976 1.49111 1.49814 1.50588 1.50978 Beta virt. eigenvalues -- 1.51852 1.52514 1.54116 1.54652 1.55438 Beta virt. eigenvalues -- 1.55873 1.56664 1.56894 1.57933 1.58222 Beta virt. eigenvalues -- 1.58584 1.58983 1.60414 1.60446 1.61123 Beta virt. eigenvalues -- 1.61556 1.61953 1.62440 1.63416 1.64036 Beta virt. eigenvalues -- 1.64817 1.65260 1.66141 1.66367 1.67327 Beta virt. eigenvalues -- 1.67544 1.67845 1.68780 1.69556 1.70390 Beta virt. eigenvalues -- 1.71013 1.71992 1.72274 1.73053 1.74152 Beta virt. eigenvalues -- 1.74283 1.75277 1.76616 1.77370 1.77428 Beta virt. eigenvalues -- 1.78045 1.78881 1.79257 1.79535 1.80265 Beta virt. eigenvalues -- 1.80501 1.81278 1.82576 1.83443 1.85074 Beta virt. eigenvalues -- 1.85350 1.86400 1.87184 1.87706 1.88061 Beta virt. eigenvalues -- 1.89048 1.89802 1.90476 1.90897 1.92345 Beta virt. eigenvalues -- 1.93091 1.93532 1.95639 1.96510 1.97939 Beta virt. eigenvalues -- 1.98803 1.99725 1.99900 2.01069 2.01867 Beta virt. eigenvalues -- 2.03028 2.03455 2.03802 2.05201 2.05651 Beta virt. eigenvalues -- 2.06606 2.07545 2.07969 2.08901 2.10137 Beta virt. eigenvalues -- 2.10707 2.11463 2.12247 2.13563 2.14209 Beta virt. eigenvalues -- 2.15607 2.16188 2.16513 2.18398 2.18855 Beta virt. eigenvalues -- 2.19596 2.20163 2.20452 2.21676 2.21866 Beta virt. eigenvalues -- 2.23475 2.24314 2.25143 2.25589 2.27161 Beta virt. eigenvalues -- 2.27998 2.28230 2.28814 2.30003 2.31299 Beta virt. eigenvalues -- 2.32569 2.33697 2.34548 2.35052 2.36657 Beta virt. eigenvalues -- 2.37571 2.38094 2.39941 2.41195 2.42001 Beta virt. eigenvalues -- 2.43906 2.44909 2.46205 2.47869 2.48851 Beta virt. eigenvalues -- 2.49510 2.51695 2.52741 2.53853 2.54886 Beta virt. eigenvalues -- 2.55929 2.57026 2.58305 2.60702 2.61611 Beta virt. eigenvalues -- 2.62971 2.63557 2.65342 2.66615 2.67194 Beta virt. eigenvalues -- 2.68808 2.70493 2.71083 2.71946 2.72940 Beta virt. eigenvalues -- 2.75146 2.75419 2.76889 2.78522 2.81757 Beta virt. eigenvalues -- 2.83877 2.87705 2.88027 2.90624 2.91660 Beta virt. eigenvalues -- 2.93889 2.95736 2.99579 3.00083 3.01390 Beta virt. eigenvalues -- 3.03774 3.04363 3.05569 3.08624 3.11114 Beta virt. eigenvalues -- 3.13119 3.13495 3.18621 3.20668 3.22501 Beta virt. eigenvalues -- 3.24076 3.24853 3.26818 3.28194 3.29189 Beta virt. eigenvalues -- 3.29895 3.32259 3.32500 3.33484 3.34221 Beta virt. eigenvalues -- 3.36197 3.37904 3.39800 3.41468 3.41916 Beta virt. eigenvalues -- 3.42932 3.44304 3.44833 3.46170 3.47064 Beta virt. eigenvalues -- 3.49845 3.50959 3.51973 3.52820 3.53081 Beta virt. eigenvalues -- 3.54023 3.54320 3.57127 3.57380 3.57697 Beta virt. eigenvalues -- 3.58150 3.59065 3.59837 3.61261 3.62936 Beta virt. eigenvalues -- 3.63718 3.64114 3.66843 3.67401 3.68785 Beta virt. eigenvalues -- 3.69730 3.70435 3.71629 3.71801 3.73663 Beta virt. eigenvalues -- 3.74602 3.75544 3.76333 3.77773 3.78504 Beta virt. eigenvalues -- 3.79748 3.80218 3.80697 3.81021 3.82456 Beta virt. eigenvalues -- 3.84465 3.85018 3.86789 3.88264 3.88954 Beta virt. eigenvalues -- 3.90469 3.90886 3.92942 3.93630 3.94928 Beta virt. eigenvalues -- 3.96031 3.96714 3.97981 3.98882 4.00970 Beta virt. eigenvalues -- 4.02128 4.03369 4.03918 4.05470 4.06406 Beta virt. eigenvalues -- 4.07351 4.07743 4.08780 4.09133 4.10186 Beta virt. eigenvalues -- 4.11675 4.12969 4.13562 4.14513 4.15442 Beta virt. eigenvalues -- 4.17529 4.19267 4.19775 4.21378 4.21880 Beta virt. eigenvalues -- 4.22594 4.23655 4.25498 4.26170 4.28255 Beta virt. eigenvalues -- 4.29149 4.32322 4.33479 4.34213 4.35626 Beta virt. eigenvalues -- 4.36708 4.39509 4.41414 4.41830 4.42548 Beta virt. eigenvalues -- 4.44207 4.45370 4.47116 4.48723 4.50479 Beta virt. eigenvalues -- 4.51925 4.52881 4.53556 4.55171 4.55832 Beta virt. eigenvalues -- 4.55876 4.56565 4.60777 4.60847 4.62023 Beta virt. eigenvalues -- 4.62875 4.65014 4.65468 4.66357 4.67598 Beta virt. eigenvalues -- 4.68285 4.68684 4.70807 4.72366 4.72677 Beta virt. eigenvalues -- 4.74751 4.75445 4.77388 4.79767 4.81015 Beta virt. eigenvalues -- 4.81900 4.84231 4.85783 4.87039 4.88151 Beta virt. eigenvalues -- 4.90006 4.90638 4.91853 4.93577 4.94638 Beta virt. eigenvalues -- 4.96234 4.98164 5.00975 5.01894 5.02910 Beta virt. eigenvalues -- 5.03025 5.05311 5.06209 5.08456 5.08886 Beta virt. eigenvalues -- 5.10069 5.10835 5.12088 5.14168 5.15042 Beta virt. eigenvalues -- 5.16180 5.16566 5.18771 5.19905 5.21333 Beta virt. eigenvalues -- 5.23353 5.24065 5.24713 5.25887 5.26634 Beta virt. eigenvalues -- 5.28677 5.30105 5.31537 5.31999 5.33341 Beta virt. eigenvalues -- 5.35832 5.38343 5.40074 5.42946 5.44215 Beta virt. eigenvalues -- 5.46686 5.47806 5.49865 5.50837 5.52784 Beta virt. eigenvalues -- 5.54901 5.58062 5.58460 5.59853 5.63010 Beta virt. eigenvalues -- 5.63785 5.67426 5.73068 5.76874 5.78862 Beta virt. eigenvalues -- 5.80808 5.81695 5.85138 5.87117 5.89645 Beta virt. eigenvalues -- 5.91041 5.93022 5.95176 5.95825 5.97882 Beta virt. eigenvalues -- 6.00068 6.02155 6.03818 6.06549 6.07135 Beta virt. eigenvalues -- 6.10922 6.13677 6.15995 6.27589 6.29217 Beta virt. eigenvalues -- 6.30306 6.32515 6.35086 6.35832 6.39168 Beta virt. eigenvalues -- 6.44427 6.47784 6.48281 6.51378 6.54115 Beta virt. eigenvalues -- 6.58040 6.58477 6.62765 6.63569 6.64574 Beta virt. eigenvalues -- 6.65739 6.67103 6.68951 6.70364 6.73356 Beta virt. eigenvalues -- 6.73831 6.76590 6.80691 6.82916 6.85817 Beta virt. eigenvalues -- 6.87044 6.88838 6.90869 6.91839 6.93360 Beta virt. eigenvalues -- 6.94286 7.00866 7.03159 7.06719 7.08030 Beta virt. eigenvalues -- 7.11538 7.17751 7.20632 7.21382 7.23417 Beta virt. eigenvalues -- 7.25425 7.33328 7.36089 7.40810 7.48926 Beta virt. eigenvalues -- 7.52581 7.54735 7.69242 7.82825 7.86674 Beta virt. eigenvalues -- 7.98360 8.11974 8.33732 8.39241 13.58923 Beta virt. eigenvalues -- 14.85993 15.25393 15.65067 17.44262 17.55931 Beta virt. eigenvalues -- 17.73986 17.80548 18.51038 19.71048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404383 0.444489 -0.027349 -0.014628 -0.079003 -0.048099 2 C 0.444489 6.887627 0.250000 0.573070 -0.829325 -0.020367 3 H -0.027349 0.250000 0.421256 -0.037204 0.064070 0.007544 4 H -0.014628 0.573070 -0.037204 0.502855 -0.191995 0.029662 5 C -0.079003 -0.829325 0.064070 -0.191995 7.795395 -0.554880 6 C -0.048099 -0.020367 0.007544 0.029662 -0.554880 6.664139 7 H -0.024781 -0.066543 0.007583 -0.003995 -0.093082 0.452190 8 H 0.005235 0.076105 0.003421 0.008136 -0.140305 0.375097 9 C 0.003959 -0.024939 -0.007885 -0.006446 0.021917 -0.112976 10 H 0.006431 0.025105 -0.015996 0.009200 -0.031764 -0.100293 11 C 0.001343 -0.018013 0.004259 -0.001281 -0.016666 0.004935 12 H 0.000850 0.000180 -0.000009 -0.000119 -0.000003 -0.018912 13 H 0.001090 0.002430 -0.000179 -0.000135 0.000632 -0.007729 14 H -0.000379 -0.002911 0.000693 -0.000181 0.009305 -0.012607 15 C 0.014872 -0.107222 -0.008655 -0.072813 -0.635032 -0.167920 16 H -0.000998 -0.004215 0.001881 -0.000292 0.047603 -0.013917 17 H 0.001479 -0.006811 -0.000127 -0.006870 -0.136357 -0.050000 18 H 0.000209 -0.045827 -0.003707 -0.012199 -0.097192 0.010265 19 O 0.025811 0.126109 -0.002100 0.017875 -0.516245 -0.011908 20 O 0.007863 0.084973 0.002960 -0.011323 -0.244438 -0.014695 21 O -0.005233 0.016554 0.012157 0.003234 -0.082225 0.029500 22 O 0.000461 -0.005821 -0.005616 -0.000336 0.009134 -0.028542 23 H 0.000178 0.003319 -0.000001 0.000207 -0.001320 0.003262 7 8 9 10 11 12 1 H -0.024781 0.005235 0.003959 0.006431 0.001343 0.000850 2 C -0.066543 0.076105 -0.024939 0.025105 -0.018013 0.000180 3 H 0.007583 0.003421 -0.007885 -0.015996 0.004259 -0.000009 4 H -0.003995 0.008136 -0.006446 0.009200 -0.001281 -0.000119 5 C -0.093082 -0.140305 0.021917 -0.031764 -0.016666 -0.000003 6 C 0.452190 0.375097 -0.112976 -0.100293 0.004935 -0.018912 7 H 0.561477 -0.131803 0.019484 -0.051942 0.032347 -0.001136 8 H -0.131803 0.788308 -0.080113 0.057431 -0.077781 -0.014014 9 C 0.019484 -0.080113 5.777506 0.360505 -0.450500 -0.009081 10 H -0.051942 0.057431 0.360505 0.827050 -0.229207 -0.005934 11 C 0.032347 -0.077781 -0.450500 -0.229207 6.571296 0.435673 12 H -0.001136 -0.014014 -0.009081 -0.005934 0.435673 0.366125 13 H -0.007861 -0.005347 -0.024289 -0.006487 0.383118 0.005552 14 H 0.008158 -0.009069 -0.052892 -0.043628 0.464529 -0.008925 15 C 0.039968 -0.142415 -0.030585 -0.006980 0.009502 0.003295 16 H -0.000521 0.012304 -0.005186 0.003966 -0.001389 0.000237 17 H 0.006466 -0.043374 0.002679 -0.002307 -0.000092 0.000292 18 H 0.002763 -0.008749 0.000808 -0.000511 0.001737 0.000064 19 O 0.006458 0.008731 -0.006581 0.008279 -0.001803 0.000224 20 O -0.005224 0.000451 -0.000620 0.000165 -0.000748 -0.000099 21 O 0.002912 -0.009049 -0.010822 -0.042766 0.043990 0.002217 22 O -0.002668 -0.009852 -0.165319 0.056029 0.040883 0.005281 23 H -0.000156 0.000956 0.003852 0.028857 -0.018675 -0.000989 13 14 15 16 17 18 1 H 0.001090 -0.000379 0.014872 -0.000998 0.001479 0.000209 2 C 0.002430 -0.002911 -0.107222 -0.004215 -0.006811 -0.045827 3 H -0.000179 0.000693 -0.008655 0.001881 -0.000127 -0.003707 4 H -0.000135 -0.000181 -0.072813 -0.000292 -0.006870 -0.012199 5 C 0.000632 0.009305 -0.635032 0.047603 -0.136357 -0.097192 6 C -0.007729 -0.012607 -0.167920 -0.013917 -0.050000 0.010265 7 H -0.007861 0.008158 0.039968 -0.000521 0.006466 0.002763 8 H -0.005347 -0.009069 -0.142415 0.012304 -0.043374 -0.008749 9 C -0.024289 -0.052892 -0.030585 -0.005186 0.002679 0.000808 10 H -0.006487 -0.043628 -0.006980 0.003966 -0.002307 -0.000511 11 C 0.383118 0.464529 0.009502 -0.001389 -0.000092 0.001737 12 H 0.005552 -0.008925 0.003295 0.000237 0.000292 0.000064 13 H 0.406119 -0.014925 0.000875 -0.000474 0.000018 0.000156 14 H -0.014925 0.396922 -0.001814 -0.000333 0.000013 0.000030 15 C 0.000875 -0.001814 7.031789 0.258887 0.555233 0.495805 16 H -0.000474 -0.000333 0.258887 0.344286 -0.022220 -0.008108 17 H 0.000018 0.000013 0.555233 -0.022220 0.403373 0.016138 18 H 0.000156 0.000030 0.495805 -0.008108 0.016138 0.364540 19 O 0.000162 -0.000481 0.113247 0.002489 0.028217 0.002190 20 O -0.000123 -0.000042 0.061040 0.000075 0.009769 0.010204 21 O 0.004673 -0.003174 0.006974 0.006883 0.003489 -0.003844 22 O 0.006286 -0.029043 0.004875 0.000625 0.000203 0.000621 23 H -0.000644 0.000056 -0.001304 -0.001075 -0.000306 -0.000086 19 20 21 22 23 1 H 0.025811 0.007863 -0.005233 0.000461 0.000178 2 C 0.126109 0.084973 0.016554 -0.005821 0.003319 3 H -0.002100 0.002960 0.012157 -0.005616 -0.000001 4 H 0.017875 -0.011323 0.003234 -0.000336 0.000207 5 C -0.516245 -0.244438 -0.082225 0.009134 -0.001320 6 C -0.011908 -0.014695 0.029500 -0.028542 0.003262 7 H 0.006458 -0.005224 0.002912 -0.002668 -0.000156 8 H 0.008731 0.000451 -0.009049 -0.009852 0.000956 9 C -0.006581 -0.000620 -0.010822 -0.165319 0.003852 10 H 0.008279 0.000165 -0.042766 0.056029 0.028857 11 C -0.001803 -0.000748 0.043990 0.040883 -0.018675 12 H 0.000224 -0.000099 0.002217 0.005281 -0.000989 13 H 0.000162 -0.000123 0.004673 0.006286 -0.000644 14 H -0.000481 -0.000042 -0.003174 -0.029043 0.000056 15 C 0.113247 0.061040 0.006974 0.004875 -0.001304 16 H 0.002489 0.000075 0.006883 0.000625 -0.001075 17 H 0.028217 0.009769 0.003489 0.000203 -0.000306 18 H 0.002190 0.010204 -0.003844 0.000621 -0.000086 19 O 8.755405 -0.247208 0.005307 0.000389 -0.000009 20 O -0.247208 8.771773 0.000319 -0.000054 0.000046 21 O 0.005307 0.000319 8.600231 -0.120843 0.024364 22 O 0.000389 -0.000054 -0.120843 8.404157 0.177763 23 H -0.000009 0.000046 0.024364 0.177763 0.610218 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004478 -0.010588 -0.003292 0.000631 0.000998 0.002060 2 C -0.010588 -0.070099 0.024349 -0.021550 0.076224 -0.001768 3 H -0.003292 0.024349 -0.005041 0.006955 -0.011709 0.001828 4 H 0.000631 -0.021550 0.006955 -0.013248 0.015707 -0.001857 5 C 0.000998 0.076224 -0.011709 0.015707 -0.110059 -0.028693 6 C 0.002060 -0.001768 0.001828 -0.001857 -0.028693 0.065364 7 H 0.000263 0.005469 -0.001026 0.000712 -0.001797 -0.007792 8 H -0.001824 -0.008866 0.002195 -0.001178 -0.029677 0.013019 9 C 0.002812 0.002859 -0.002079 0.000386 -0.013593 -0.009912 10 H 0.001578 -0.003028 -0.000699 -0.000264 -0.005784 -0.009289 11 C 0.000418 -0.000395 -0.000860 0.000209 0.002292 0.000270 12 H 0.000161 -0.000099 -0.000233 0.000064 -0.000392 -0.004428 13 H -0.000016 -0.000317 -0.000017 -0.000006 0.000231 0.000128 14 H 0.000033 0.000095 -0.000030 0.000010 0.000021 0.000503 15 C 0.003100 0.034819 -0.010375 0.010897 0.058848 -0.024273 16 H 0.000012 -0.007283 -0.000355 -0.000914 -0.003140 -0.003637 17 H 0.000109 0.004763 -0.000412 0.000761 0.005568 0.001595 18 H 0.000229 0.005773 -0.000675 0.001614 0.004745 -0.001192 19 O 0.004924 -0.031344 -0.001356 -0.003171 0.024550 0.036438 20 O -0.004848 -0.001106 0.002287 0.000352 0.004495 -0.009762 21 O -0.000475 -0.000020 0.000843 -0.000103 0.000247 0.002052 22 O -0.000043 0.000018 0.000122 -0.000020 -0.000036 0.000567 23 H 0.000003 0.000066 -0.000029 0.000011 -0.000075 -0.000086 7 8 9 10 11 12 1 H 0.000263 -0.001824 0.002812 0.001578 0.000418 0.000161 2 C 0.005469 -0.008866 0.002859 -0.003028 -0.000395 -0.000099 3 H -0.001026 0.002195 -0.002079 -0.000699 -0.000860 -0.000233 4 H 0.000712 -0.001178 0.000386 -0.000264 0.000209 0.000064 5 C -0.001797 -0.029677 -0.013593 -0.005784 0.002292 -0.000392 6 C -0.007792 0.013019 -0.009912 -0.009289 0.000270 -0.004428 7 H 0.006150 -0.006405 0.002867 0.003555 -0.000066 0.001809 8 H -0.006405 0.029063 0.005988 -0.006315 -0.006836 -0.004021 9 C 0.002867 0.005988 0.003196 0.001354 0.000412 0.001669 10 H 0.003555 -0.006315 0.001354 0.011947 0.003578 0.002824 11 C -0.000066 -0.006836 0.000412 0.003578 0.001262 0.001246 12 H 0.001809 -0.004021 0.001669 0.002824 0.001246 0.002623 13 H -0.000832 0.000482 0.000637 0.000160 -0.000115 -0.000504 14 H -0.000117 0.000158 0.000183 -0.000662 -0.000409 -0.000363 15 C -0.004120 0.008099 -0.001499 0.002809 0.000246 0.000003 16 H 0.000428 -0.003942 0.000804 0.000873 0.000387 0.000085 17 H -0.000267 0.002679 -0.000834 0.000090 -0.000233 -0.000021 18 H -0.000341 0.001238 -0.000152 -0.000022 0.000000 -0.000024 19 O -0.000366 0.003387 0.003021 0.000943 0.000070 0.000202 20 O 0.000718 0.000388 -0.000186 -0.000086 -0.000125 -0.000028 21 O -0.000526 0.002280 -0.000357 -0.002235 -0.000643 -0.000312 22 O -0.000150 0.000859 0.000159 -0.000921 -0.000518 -0.000209 23 H 0.000000 -0.000046 0.000026 0.000173 0.000058 0.000007 13 14 15 16 17 18 1 H -0.000016 0.000033 0.003100 0.000012 0.000109 0.000229 2 C -0.000317 0.000095 0.034819 -0.007283 0.004763 0.005773 3 H -0.000017 -0.000030 -0.010375 -0.000355 -0.000412 -0.000675 4 H -0.000006 0.000010 0.010897 -0.000914 0.000761 0.001614 5 C 0.000231 0.000021 0.058848 -0.003140 0.005568 0.004745 6 C 0.000128 0.000503 -0.024273 -0.003637 0.001595 -0.001192 7 H -0.000832 -0.000117 -0.004120 0.000428 -0.000267 -0.000341 8 H 0.000482 0.000158 0.008099 -0.003942 0.002679 0.001238 9 C 0.000637 0.000183 -0.001499 0.000804 -0.000834 -0.000152 10 H 0.000160 -0.000662 0.002809 0.000873 0.000090 -0.000022 11 C -0.000115 -0.000409 0.000246 0.000387 -0.000233 0.000000 12 H -0.000504 -0.000363 0.000003 0.000085 -0.000021 -0.000024 13 H 0.000410 -0.000107 -0.000009 0.000000 0.000000 0.000003 14 H -0.000107 0.000633 -0.000050 0.000011 -0.000013 -0.000002 15 C -0.000009 -0.000050 -0.045457 0.016680 -0.012606 -0.009583 16 H 0.000000 0.000011 0.016680 -0.005221 0.001815 0.003570 17 H 0.000000 -0.000013 -0.012606 0.001815 0.000279 -0.001625 18 H 0.000003 -0.000002 -0.009583 0.003570 -0.001625 -0.004586 19 O -0.000036 0.000004 -0.032950 -0.000303 -0.000195 -0.002239 20 O -0.000017 -0.000005 0.004887 0.001850 -0.003012 0.000060 21 O -0.000042 0.000036 -0.001509 -0.000788 0.000178 0.000023 22 O 0.000003 0.000057 -0.000265 -0.000153 -0.000016 0.000006 23 H 0.000004 -0.000002 0.000014 0.000055 -0.000006 -0.000016 19 20 21 22 23 1 H 0.004924 -0.004848 -0.000475 -0.000043 0.000003 2 C -0.031344 -0.001106 -0.000020 0.000018 0.000066 3 H -0.001356 0.002287 0.000843 0.000122 -0.000029 4 H -0.003171 0.000352 -0.000103 -0.000020 0.000011 5 C 0.024550 0.004495 0.000247 -0.000036 -0.000075 6 C 0.036438 -0.009762 0.002052 0.000567 -0.000086 7 H -0.000366 0.000718 -0.000526 -0.000150 0.000000 8 H 0.003387 0.000388 0.002280 0.000859 -0.000046 9 C 0.003021 -0.000186 -0.000357 0.000159 0.000026 10 H 0.000943 -0.000086 -0.002235 -0.000921 0.000173 11 C 0.000070 -0.000125 -0.000643 -0.000518 0.000058 12 H 0.000202 -0.000028 -0.000312 -0.000209 0.000007 13 H -0.000036 -0.000017 -0.000042 0.000003 0.000004 14 H 0.000004 -0.000005 0.000036 0.000057 -0.000002 15 C -0.032950 0.004887 -0.001509 -0.000265 0.000014 16 H -0.000303 0.001850 -0.000788 -0.000153 0.000055 17 H -0.000195 -0.003012 0.000178 -0.000016 -0.000006 18 H -0.002239 0.000060 0.000023 0.000006 -0.000016 19 O 0.453990 -0.166022 -0.000063 0.000000 0.000002 20 O -0.166022 0.884286 -0.000082 -0.000009 -0.000003 21 O -0.000063 -0.000082 0.001194 0.000233 -0.000096 22 O 0.000000 -0.000009 0.000233 0.000321 -0.000075 23 H 0.000002 -0.000003 -0.000096 -0.000075 0.000025 Mulliken charges and spin densities: 1 2 1 H 0.281817 0.000724 2 C -1.357968 -0.002028 3 H 0.333004 0.000392 4 H 0.215576 -0.004002 5 C 1.701777 -0.011029 6 C -0.413749 0.021135 7 H 0.249906 -0.001834 8 H 0.335696 0.000725 9 C 0.797523 -0.002238 10 H 0.154795 0.000581 11 C -1.177459 0.000250 12 H 0.239232 0.000059 13 H 0.257082 0.000039 14 H 0.300700 -0.000012 15 C -1.421622 -0.002293 16 H 0.379493 0.000834 17 H 0.241097 -0.001403 18 H 0.274694 -0.003198 19 O -0.314557 0.289485 20 O -0.425061 0.714035 21 O -0.484848 -0.000162 22 O -0.338614 -0.000069 23 H 0.171487 0.000009 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.527572 -0.004914 5 C 1.701777 -0.011029 6 C 0.171852 0.020026 9 C 0.952318 -0.001657 11 C -0.380444 0.000336 15 C -0.526337 -0.006060 19 O -0.314557 0.289485 20 O -0.425061 0.714035 21 O -0.484848 -0.000162 22 O -0.167127 -0.000060 Electronic spatial extent (au): = 1871.8056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1692 Y= -0.8732 Z= 1.3699 Tot= 2.7101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0770 YY= -56.0744 ZZ= -59.8591 XY= 2.0524 XZ= 1.7640 YZ= -1.4648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0735 YY= 7.9291 ZZ= 4.1444 XY= 2.0524 XZ= 1.7640 YZ= -1.4648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7139 YYY= -16.7097 ZZZ= -2.7286 XYY= 14.3750 XXY= -13.1764 XXZ= 7.9473 XZZ= -3.5853 YZZ= -0.2883 YYZ= 4.5693 XYZ= -5.9669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1798.6914 YYYY= -413.9734 ZZZZ= -259.0434 XXXY= -7.1379 XXXZ= 10.9678 YYYX= -63.4851 YYYZ= -4.9947 ZZZX= 2.1774 ZZZY= -2.2314 XXYY= -310.2884 XXZZ= -308.3539 YYZZ= -116.6520 XXYZ= -12.3242 YYXZ= 10.1041 ZZXY= -8.7736 N-N= 5.918023308264D+02 E-N=-2.441213213308D+03 KE= 5.337095021244D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00020 -0.88840 -0.31700 -0.29634 2 C(13) 0.00262 2.94893 1.05225 0.98366 3 H(1) -0.00036 -1.59602 -0.56950 -0.53237 4 H(1) -0.00020 -0.87191 -0.31112 -0.29084 5 C(13) -0.00890 -10.00148 -3.56878 -3.33613 6 C(13) -0.00114 -1.28336 -0.45793 -0.42808 7 H(1) -0.00020 -0.89809 -0.32046 -0.29957 8 H(1) -0.00001 -0.02427 -0.00866 -0.00809 9 C(13) -0.00079 -0.89173 -0.31819 -0.29745 10 H(1) 0.00006 0.28114 0.10032 0.09378 11 C(13) -0.00004 -0.04309 -0.01537 -0.01437 12 H(1) 0.00000 0.00597 0.00213 0.00199 13 H(1) 0.00000 -0.00420 -0.00150 -0.00140 14 H(1) -0.00002 -0.07854 -0.02803 -0.02620 15 C(13) 0.00186 2.09253 0.74667 0.69799 16 H(1) -0.00044 -1.96848 -0.70240 -0.65661 17 H(1) -0.00022 -0.99814 -0.35616 -0.33294 18 H(1) -0.00012 -0.51934 -0.18531 -0.17323 19 O(17) 0.03914 -23.72948 -8.46727 -7.91530 20 O(17) 0.03882 -23.53531 -8.39798 -7.85054 21 O(17) 0.00004 -0.02412 -0.00861 -0.00805 22 O(17) -0.00005 0.02954 0.01054 0.00986 23 H(1) 0.00000 -0.00236 -0.00084 -0.00079 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000304 -0.004793 0.004489 2 Atom -0.003687 -0.003838 0.007525 3 Atom 0.002092 -0.000859 -0.001233 4 Atom -0.001668 -0.000099 0.001767 5 Atom 0.008852 -0.003402 -0.005450 6 Atom 0.009402 -0.005053 -0.004348 7 Atom 0.007849 -0.002738 -0.005111 8 Atom 0.006257 -0.003853 -0.002403 9 Atom 0.002109 -0.001014 -0.001095 10 Atom 0.002575 -0.001434 -0.001141 11 Atom 0.001576 -0.000796 -0.000780 12 Atom 0.001314 -0.000522 -0.000792 13 Atom 0.001374 -0.000657 -0.000716 14 Atom 0.001022 -0.000512 -0.000510 15 Atom -0.003250 0.011830 -0.008580 16 Atom 0.002141 0.000969 -0.003110 17 Atom -0.000134 -0.001401 0.001535 18 Atom -0.002045 0.009155 -0.007109 19 Atom -0.810771 -0.665691 1.476462 20 Atom -1.525656 -1.226371 2.752027 21 Atom 0.002105 -0.000978 -0.001127 22 Atom 0.000964 -0.000499 -0.000465 23 Atom 0.000844 -0.000302 -0.000542 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000673 0.006960 -0.000645 2 Atom -0.001928 0.002317 -0.015045 3 Atom -0.003504 0.002748 -0.002346 4 Atom -0.005401 0.007127 -0.009577 5 Atom -0.006379 0.001667 -0.000570 6 Atom 0.000823 -0.000262 0.000896 7 Atom 0.006539 0.001311 0.000773 8 Atom 0.001674 -0.004164 -0.000665 9 Atom 0.000308 -0.000184 0.000063 10 Atom -0.000161 0.001234 -0.000043 11 Atom 0.000378 0.000040 0.000013 12 Atom 0.000862 0.000245 0.000090 13 Atom 0.000529 -0.000395 -0.000079 14 Atom 0.000202 0.000084 0.000017 15 Atom -0.003986 -0.001624 0.011200 16 Atom -0.004267 -0.000877 0.001141 17 Atom -0.004408 -0.005829 0.005120 18 Atom -0.007999 -0.002788 0.004390 19 Atom -0.050216 0.022918 0.580213 20 Atom -0.011343 0.024483 1.079231 21 Atom -0.000985 -0.000167 0.000169 22 Atom -0.000301 0.000114 -0.000002 23 Atom -0.000612 0.000133 -0.000055 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.676 -0.955 -0.893 0.6113 0.6821 -0.4013 1 H(1) Bbb -0.0047 -2.511 -0.896 -0.838 -0.5206 0.7285 0.4452 Bcc 0.0097 5.188 1.851 1.730 0.5961 -0.0632 0.8005 Baa -0.0142 -1.912 -0.682 -0.638 0.0261 0.8237 0.5664 2 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 0.9905 0.0552 -0.1260 Bcc 0.0183 2.460 0.878 0.821 0.1351 -0.5643 0.8144 Baa -0.0035 -1.861 -0.664 -0.621 0.2315 0.8012 0.5518 3 H(1) Bbb -0.0027 -1.428 -0.509 -0.476 -0.6341 -0.3059 0.7102 Bcc 0.0062 3.288 1.173 1.097 0.7378 -0.5143 0.4372 Baa -0.0090 -4.792 -1.710 -1.598 -0.2357 0.6427 0.7290 4 H(1) Bbb -0.0062 -3.304 -1.179 -1.102 0.8517 0.4978 -0.1636 Bcc 0.0152 8.096 2.889 2.701 0.4680 -0.5823 0.6647 Baa -0.0062 -0.825 -0.295 -0.275 0.4023 0.8839 -0.2383 5 C(13) Bbb -0.0056 -0.751 -0.268 -0.251 0.0029 0.2591 0.9658 Bcc 0.0117 1.577 0.563 0.526 0.9155 -0.3892 0.1016 Baa -0.0057 -0.766 -0.273 -0.256 -0.0548 0.8290 -0.5565 6 C(13) Bbb -0.0037 -0.502 -0.179 -0.168 -0.0183 0.5564 0.8307 Bcc 0.0095 1.268 0.453 0.423 0.9983 0.0557 -0.0153 Baa -0.0059 -3.140 -1.121 -1.048 -0.4048 0.8913 -0.2044 7 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 -0.1707 0.1459 0.9745 Bcc 0.0111 5.928 2.115 1.977 0.8983 0.4294 0.0931 Baa -0.0041 -2.200 -0.785 -0.734 -0.2037 0.9720 -0.1170 8 H(1) Bbb -0.0041 -2.176 -0.777 -0.726 0.3418 0.1826 0.9219 Bcc 0.0082 4.377 1.562 1.460 0.9174 0.1478 -0.3694 Baa -0.0012 -0.156 -0.056 -0.052 0.0993 -0.5635 0.8201 9 C(13) Bbb -0.0010 -0.133 -0.047 -0.044 -0.0476 0.8206 0.5696 Bcc 0.0021 0.288 0.103 0.096 0.9939 0.0956 -0.0546 Baa -0.0015 -0.808 -0.288 -0.269 -0.2909 -0.0779 0.9536 10 H(1) Bbb -0.0014 -0.768 -0.274 -0.256 0.0137 0.9962 0.0856 Bcc 0.0030 1.576 0.562 0.526 0.9567 -0.0380 0.2887 Baa -0.0009 -0.115 -0.041 -0.038 -0.1514 0.9843 -0.0902 11 C(13) Bbb -0.0008 -0.105 -0.037 -0.035 -0.0308 0.0866 0.9958 Bcc 0.0016 0.219 0.078 0.073 0.9880 0.1535 0.0172 Baa -0.0009 -0.461 -0.164 -0.154 -0.3783 0.9140 0.1468 12 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.0422 -0.1754 0.9836 Bcc 0.0017 0.898 0.320 0.299 0.9247 0.3659 0.1049 Baa -0.0008 -0.429 -0.153 -0.143 0.2860 -0.6584 0.6962 13 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 -0.0482 0.7158 0.6967 Bcc 0.0016 0.840 0.300 0.280 0.9570 0.2328 -0.1730 Baa -0.0005 -0.288 -0.103 -0.096 -0.1128 0.9671 -0.2280 14 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 -0.0819 0.2197 0.9721 Bcc 0.0011 0.562 0.200 0.187 0.9902 0.1283 0.0544 Baa -0.0135 -1.815 -0.648 -0.606 -0.0129 -0.4057 0.9139 15 C(13) Bbb -0.0041 -0.555 -0.198 -0.185 0.9794 0.1790 0.0933 Bcc 0.0177 2.370 0.846 0.791 -0.2015 0.8963 0.3950 Baa -0.0034 -1.836 -0.655 -0.612 -0.1434 -0.3757 0.9156 16 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.6552 0.6573 0.3724 Bcc 0.0061 3.244 1.157 1.082 0.7417 -0.6533 -0.1519 Baa -0.0053 -2.807 -1.002 -0.936 0.1126 0.8376 -0.5345 17 H(1) Bbb -0.0052 -2.765 -0.987 -0.922 0.8150 0.2299 0.5319 Bcc 0.0104 5.572 1.988 1.859 -0.5684 0.4955 0.6568 Baa -0.0084 -4.499 -1.606 -1.501 0.2747 -0.1134 0.9548 18 H(1) Bbb -0.0061 -3.268 -1.166 -1.090 0.8478 0.4970 -0.1850 Bcc 0.0146 7.768 2.772 2.591 -0.4535 0.8603 0.2327 Baa -0.8661 62.670 22.362 20.904 0.7008 0.6908 -0.1780 19 O(17) Bbb -0.7575 54.810 19.557 18.283 0.7134 -0.6800 0.1693 Bcc 1.6236 -117.480 -41.920 -39.187 0.0041 0.2456 0.9694 Baa -1.5343 111.019 39.614 37.032 0.8942 0.4329 -0.1141 20 O(17) Bbb -1.4918 107.943 38.517 36.006 -0.4476 0.8672 -0.2180 Bcc 3.0260 -218.962 -78.131 -73.038 0.0046 0.2460 0.9693 Baa -0.0013 0.097 0.034 0.032 0.2143 0.8342 -0.5081 21 O(17) Bbb -0.0011 0.078 0.028 0.026 0.1922 0.4740 0.8593 Bcc 0.0024 -0.174 -0.062 -0.058 0.9577 -0.2818 -0.0588 Baa -0.0006 0.041 0.015 0.014 0.2044 0.9554 -0.2130 22 O(17) Bbb -0.0005 0.034 0.012 0.011 -0.0304 0.2237 0.9742 Bcc 0.0010 -0.075 -0.027 -0.025 0.9784 -0.1927 0.0748 Baa -0.0006 -0.303 -0.108 -0.101 0.4058 0.8952 -0.1840 23 H(1) Bbb -0.0006 -0.296 -0.105 -0.099 -0.0043 0.2032 0.9791 Bcc 0.0011 0.599 0.214 0.200 0.9140 -0.3965 0.0864 --------------------------------------------------------------------------------- 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 0.000030599 0.002512191 -0.003007759 2 6 -0.000601202 -0.000353927 -0.001033701 3 1 0.002331090 -0.002318210 -0.001423698 4 1 -0.003022525 -0.001710615 -0.001289116 5 6 0.004836669 -0.002904576 -0.000463871 6 6 -0.000877678 0.000466424 0.000984573 7 1 -0.000714445 0.003425090 -0.001203560 8 1 0.000031097 0.001011449 0.003299337 9 6 -0.000269477 0.004234866 -0.003208334 10 1 0.000247342 -0.000781433 -0.002931994 11 6 0.000906386 0.000371136 0.000215419 12 1 -0.000506868 0.003649343 -0.001864926 13 1 0.000609369 0.001154566 0.003691058 14 1 0.003705999 -0.000797226 -0.000913009 15 6 -0.000444444 -0.000985962 0.000600354 16 1 0.002593559 -0.002514438 0.000304617 17 1 -0.000228715 0.000686980 0.003856935 18 1 -0.002929594 -0.002250671 -0.000117345 19 8 0.010651581 0.013554022 0.003402506 20 8 -0.019589179 -0.008362059 -0.002149347 21 8 -0.012249897 -0.002108762 0.009567796 22 8 0.018149213 0.005177243 -0.003019389 23 1 -0.002658880 -0.011155431 -0.003296546 ------------------------------------------------------------------- Cartesian Forces: Max 0.019589179 RMS 0.005041475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021341511 RMS 0.003746275 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00306 0.00398 0.00416 Eigenvalues --- 0.00423 0.00485 0.01170 0.03008 0.03427 Eigenvalues --- 0.04274 0.04693 0.04928 0.05570 0.05620 Eigenvalues --- 0.05662 0.05675 0.05743 0.05748 0.06346 Eigenvalues --- 0.07124 0.07373 0.09107 0.12769 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16315 Eigenvalues --- 0.16374 0.17198 0.19586 0.22026 0.25000 Eigenvalues --- 0.25000 0.28437 0.28988 0.29625 0.29755 Eigenvalues --- 0.29806 0.31117 0.33885 0.33965 0.34034 Eigenvalues --- 0.34077 0.34120 0.34134 0.34198 0.34259 Eigenvalues --- 0.34387 0.34388 0.34443 0.34471 0.36812 Eigenvalues --- 0.39667 0.52554 0.62429 RFO step: Lambda=-4.14286310D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04374514 RMS(Int)= 0.00063131 Iteration 2 RMS(Cart)= 0.00074482 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07104 -0.00384 0.00000 -0.01110 -0.01110 2.05993 R2 2.06896 -0.00349 0.00000 -0.01006 -0.01006 2.05889 R3 2.06680 -0.00364 0.00000 -0.01047 -0.01047 2.05632 R4 2.88455 -0.00705 0.00000 -0.02335 -0.02335 2.86120 R5 2.91192 -0.00797 0.00000 -0.02763 -0.02763 2.88430 R6 2.88351 -0.00692 0.00000 -0.02290 -0.02290 2.86061 R7 2.85789 -0.01033 0.00000 -0.03275 -0.03275 2.82514 R8 2.07389 -0.00368 0.00000 -0.01070 -0.01070 2.06319 R9 2.07273 -0.00341 0.00000 -0.00991 -0.00991 2.06282 R10 2.90029 -0.00788 0.00000 -0.02681 -0.02681 2.87347 R11 2.07524 -0.00302 0.00000 -0.00879 -0.00879 2.06645 R12 2.88718 -0.00651 0.00000 -0.02167 -0.02167 2.86550 R13 2.72009 -0.00920 0.00000 -0.02295 -0.02295 2.69714 R14 2.07201 -0.00409 0.00000 -0.01187 -0.01187 2.06014 R15 2.07129 -0.00386 0.00000 -0.01118 -0.01118 2.06011 R16 2.06588 -0.00388 0.00000 -0.01113 -0.01113 2.05476 R17 2.06542 -0.00354 0.00000 -0.01015 -0.01015 2.05527 R18 2.06998 -0.00387 0.00000 -0.01118 -0.01118 2.05880 R19 2.06682 -0.00364 0.00000 -0.01046 -0.01046 2.05636 R20 2.49068 -0.02134 0.00000 -0.03396 -0.03396 2.45672 R21 2.76130 -0.01775 0.00000 -0.04767 -0.04767 2.71363 R22 1.84072 -0.01192 0.00000 -0.02251 -0.02251 1.81822 A1 1.89560 0.00077 0.00000 0.00373 0.00371 1.89931 A2 1.89538 0.00082 0.00000 0.00611 0.00610 1.90148 A3 1.94370 -0.00077 0.00000 -0.00466 -0.00467 1.93902 A4 1.88952 0.00072 0.00000 0.00427 0.00426 1.89379 A5 1.92268 -0.00091 0.00000 -0.00611 -0.00612 1.91656 A6 1.91588 -0.00056 0.00000 -0.00287 -0.00287 1.91301 A7 1.98833 -0.00073 0.00000 -0.00814 -0.00817 1.98015 A8 1.96746 0.00009 0.00000 -0.00286 -0.00292 1.96453 A9 1.86969 0.00030 0.00000 0.00579 0.00582 1.87551 A10 1.99124 0.00012 0.00000 -0.00262 -0.00269 1.98856 A11 1.75020 0.00038 0.00000 0.00642 0.00644 1.75664 A12 1.87559 -0.00006 0.00000 0.00434 0.00434 1.87993 A13 1.87605 0.00088 0.00000 0.00253 0.00251 1.87856 A14 1.90650 0.00109 0.00000 0.00350 0.00347 1.90997 A15 2.05388 -0.00367 0.00000 -0.01860 -0.01863 2.03526 A16 1.86104 -0.00028 0.00000 0.00715 0.00712 1.86816 A17 1.85355 0.00106 0.00000 0.00379 0.00376 1.85731 A18 1.90304 0.00115 0.00000 0.00395 0.00392 1.90696 A19 1.92708 0.00001 0.00000 -0.00240 -0.00240 1.92468 A20 1.94819 -0.00054 0.00000 -0.00423 -0.00422 1.94397 A21 1.84767 -0.00029 0.00000 -0.00311 -0.00310 1.84457 A22 1.91554 0.00021 0.00000 0.00267 0.00265 1.91819 A23 1.88156 0.00008 0.00000 0.00395 0.00393 1.88549 A24 1.94185 0.00054 0.00000 0.00319 0.00317 1.94502 A25 1.92405 -0.00058 0.00000 -0.00387 -0.00387 1.92018 A26 1.93142 -0.00074 0.00000 -0.00468 -0.00469 1.92673 A27 1.92687 -0.00024 0.00000 -0.00099 -0.00099 1.92588 A28 1.89571 0.00057 0.00000 0.00255 0.00253 1.89824 A29 1.89003 0.00047 0.00000 0.00318 0.00318 1.89321 A30 1.89481 0.00058 0.00000 0.00415 0.00415 1.89896 A31 1.91544 -0.00086 0.00000 -0.00558 -0.00559 1.90985 A32 1.93136 -0.00063 0.00000 -0.00349 -0.00349 1.92787 A33 1.92477 -0.00058 0.00000 -0.00352 -0.00353 1.92124 A34 1.88760 0.00075 0.00000 0.00451 0.00450 1.89210 A35 1.90709 0.00066 0.00000 0.00340 0.00339 1.91048 A36 1.89697 0.00071 0.00000 0.00501 0.00501 1.90198 A37 1.98211 -0.00418 0.00000 -0.01644 -0.01644 1.96567 A38 1.87236 -0.00195 0.00000 -0.00767 -0.00767 1.86468 A39 1.74183 -0.00064 0.00000 -0.00388 -0.00388 1.73795 D1 0.83782 0.00013 0.00000 0.00423 0.00422 0.84204 D2 -3.14045 -0.00032 0.00000 -0.01024 -0.01022 3.13251 D3 -1.08091 -0.00015 0.00000 -0.00286 -0.00285 -1.08377 D4 -1.26662 0.00027 0.00000 0.00669 0.00667 -1.25995 D5 1.03829 -0.00017 0.00000 -0.00778 -0.00777 1.03052 D6 3.09783 0.00000 0.00000 -0.00040 -0.00040 3.09743 D7 2.93745 0.00029 0.00000 0.00697 0.00695 2.94440 D8 -1.04083 -0.00016 0.00000 -0.00750 -0.00749 -1.04831 D9 1.01871 0.00002 0.00000 -0.00012 -0.00012 1.01859 D10 -1.25993 0.00004 0.00000 -0.01182 -0.01181 -1.27174 D11 3.01047 -0.00067 0.00000 -0.02339 -0.02338 2.98710 D12 0.82939 -0.00031 0.00000 -0.01719 -0.01718 0.81222 D13 2.72989 0.00051 0.00000 0.00301 0.00300 2.73289 D14 0.71711 -0.00020 0.00000 -0.00856 -0.00857 0.70854 D15 -1.46397 0.00016 0.00000 -0.00236 -0.00236 -1.46633 D16 0.73096 0.00031 0.00000 -0.00468 -0.00468 0.72628 D17 -1.28182 -0.00039 0.00000 -0.01624 -0.01625 -1.29807 D18 2.82029 -0.00004 0.00000 -0.01004 -0.01005 2.81024 D19 -1.14371 0.00045 0.00000 0.00888 0.00889 -1.13483 D20 3.05763 0.00045 0.00000 0.00901 0.00901 3.06664 D21 0.95813 0.00035 0.00000 0.00731 0.00731 0.96544 D22 1.15975 -0.00042 0.00000 -0.00833 -0.00834 1.15142 D23 -0.92209 -0.00041 0.00000 -0.00821 -0.00821 -0.93030 D24 -3.02159 -0.00052 0.00000 -0.00991 -0.00991 -3.03150 D25 3.08340 0.00006 0.00000 0.00065 0.00065 3.08405 D26 1.00156 0.00007 0.00000 0.00078 0.00077 1.00233 D27 -1.09794 -0.00004 0.00000 -0.00093 -0.00092 -1.09887 D28 -1.09639 -0.00024 0.00000 0.00122 0.00123 -1.09516 D29 3.10721 0.00029 0.00000 0.00517 0.00516 3.11237 D30 1.02211 0.00001 0.00000 0.00345 0.00345 1.02556 D31 -0.94286 -0.00002 0.00000 -0.00325 -0.00325 -0.94611 D32 -3.07867 0.00008 0.00000 -0.00204 -0.00204 -3.08071 D33 1.08906 -0.00009 0.00000 -0.00153 -0.00153 1.08752 D34 1.15824 -0.00041 0.00000 -0.00899 -0.00900 1.14925 D35 -0.97756 -0.00031 0.00000 -0.00779 -0.00779 -0.98535 D36 -3.09302 -0.00048 0.00000 -0.00727 -0.00728 -3.10031 D37 -3.12565 0.00036 0.00000 0.00313 0.00314 -3.12251 D38 1.02173 0.00046 0.00000 0.00434 0.00434 1.02607 D39 -1.09373 0.00029 0.00000 0.00485 0.00485 -1.08888 D40 1.11764 -0.00004 0.00000 -0.00372 -0.00372 1.11393 D41 -0.97984 0.00011 0.00000 -0.00136 -0.00136 -0.98120 D42 -3.07804 0.00002 0.00000 -0.00286 -0.00286 -3.08090 D43 -1.02477 0.00017 0.00000 0.00035 0.00036 -1.02441 D44 -3.12225 0.00031 0.00000 0.00271 0.00271 -3.11954 D45 1.06273 0.00022 0.00000 0.00121 0.00121 1.06394 D46 -3.10575 -0.00040 0.00000 -0.00829 -0.00829 -3.11404 D47 1.07995 -0.00025 0.00000 -0.00593 -0.00594 1.07401 D48 -1.01825 -0.00035 0.00000 -0.00743 -0.00744 -1.02569 D49 -3.04556 0.00010 0.00000 0.01438 0.01438 -3.03118 D50 -0.98308 0.00000 0.00000 0.01194 0.01193 -0.97114 D51 1.11807 0.00063 0.00000 0.01966 0.01966 1.13774 D52 2.17791 -0.00072 0.00000 -0.08020 -0.08020 2.09770 Item Value Threshold Converged? Maximum Force 0.021342 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.219812 0.001800 NO RMS Displacement 0.043597 0.001200 NO Predicted change in Energy=-2.115048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.038475 -0.294492 2.138559 2 6 0 1.124445 0.549604 1.454187 3 1 0 0.297353 1.235133 1.635902 4 1 0 2.057226 1.073054 1.654218 5 6 0 1.100381 0.087138 0.012665 6 6 0 -0.033935 -0.886984 -0.293958 7 1 0 0.218828 -1.844324 0.166066 8 1 0 -0.087827 -1.054159 -1.371331 9 6 0 -1.413049 -0.511649 0.225002 10 1 0 -1.374125 -0.321282 1.301116 11 6 0 -2.429370 -1.597451 -0.070746 12 1 0 -2.164217 -2.511585 0.460804 13 1 0 -2.458670 -1.809388 -1.139707 14 1 0 -3.419905 -1.286161 0.252092 15 6 0 1.205248 1.235871 -0.967595 16 1 0 0.323704 1.866944 -0.880970 17 1 0 1.260984 0.860982 -1.989014 18 1 0 2.095392 1.825692 -0.758089 19 8 0 2.287696 -0.797388 -0.194489 20 8 0 3.413909 -0.171531 -0.021121 21 8 0 -1.751364 0.711516 -0.428063 22 8 0 -2.982152 1.167487 0.154458 23 1 0 -2.691402 2.018055 0.497605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090071 0.000000 3 H 1.772477 1.089519 0.000000 4 H 1.772744 1.088160 1.767415 0.000000 5 C 2.160763 1.514080 2.144211 2.140626 0.000000 6 C 2.723646 2.541976 2.887471 3.465558 1.526304 7 H 2.639040 2.865360 3.413156 3.755715 2.128664 8 H 3.763639 3.467739 3.799035 4.275539 2.151706 9 C 3.117504 3.012646 2.822651 4.073911 2.592482 10 H 2.553951 2.650420 2.308321 3.720621 2.819591 11 C 4.313315 4.423220 4.286163 5.498786 3.912025 12 H 4.241179 4.601412 4.634444 5.665197 4.196640 13 H 5.027123 5.013167 4.956690 6.042169 4.194236 14 H 4.941591 5.046404 4.699985 6.126240 4.730355 15 C 3.466702 2.518436 2.757258 2.761572 1.513769 16 H 3.781568 2.798129 2.595096 3.172150 2.137643 17 H 4.292027 3.459947 3.769428 3.735253 2.152057 18 H 3.742035 2.732271 3.051704 2.527280 2.146318 19 O 2.693803 2.426041 3.382742 2.639960 1.494998 20 O 3.212791 2.817484 3.799651 2.489246 2.328189 21 O 3.922092 3.440838 2.954889 4.355682 2.952379 22 O 4.715875 4.351461 3.599223 5.258662 4.225439 23 H 4.685359 4.199058 3.292620 4.977976 4.282666 6 7 8 9 10 6 C 0.000000 7 H 1.091792 0.000000 8 H 1.091597 1.755559 0.000000 9 C 1.520576 2.107728 2.144484 0.000000 10 H 2.158794 2.479011 3.055102 1.093516 0.000000 11 C 2.508525 2.670202 2.733041 1.516358 2.150385 12 H 2.783361 2.492190 3.129250 2.149326 2.475439 13 H 2.728637 2.979137 2.498984 2.154038 3.057502 14 H 3.452870 3.682299 3.713768 2.151296 2.493323 15 C 2.548701 3.427217 2.660692 3.366243 3.771597 16 H 2.838416 3.857563 2.990426 3.145980 3.525968 17 H 2.757792 3.612359 2.422517 3.733154 4.377957 18 H 3.479664 4.224283 3.665521 4.328832 4.570270 19 O 2.325487 2.346549 2.663456 3.735390 3.984024 20 O 3.531847 3.611346 3.855418 4.845182 4.969508 21 O 2.350054 3.281306 2.602829 1.427265 2.049157 22 O 3.621313 4.395157 3.954852 2.299251 2.473258 23 H 4.015963 4.847404 4.439597 2.847437 2.802382 11 12 13 14 15 11 C 0.000000 12 H 1.090180 0.000000 13 H 1.090162 1.772405 0.000000 14 H 1.087330 1.766912 1.770549 0.000000 15 C 4.694945 5.238039 4.767339 5.407433 0.000000 16 H 4.498657 5.211681 4.617788 5.023993 1.087601 17 H 4.831394 5.395166 4.657040 5.616361 1.089470 18 H 5.715227 6.200156 5.839427 6.412690 1.088181 19 O 4.786035 4.815331 4.944246 5.745872 2.429719 20 O 6.014950 6.068245 6.198467 6.929507 2.784740 21 O 2.432838 3.368815 2.713241 2.690234 3.050836 22 O 2.828633 3.781327 3.287959 2.494303 4.335666 23 H 3.669273 4.560364 4.169445 3.392467 4.235860 16 17 18 19 20 16 H 0.000000 17 H 1.765847 0.000000 18 H 1.776423 1.772590 0.000000 19 O 3.380412 2.650406 2.689828 0.000000 20 O 3.800538 3.094151 2.504098 1.300042 0.000000 21 O 2.417859 3.396049 4.018437 4.318027 5.255989 22 O 3.534124 4.763677 5.200714 5.635051 6.537078 23 H 3.318760 4.810764 4.952491 5.761696 6.506780 21 22 23 21 O 0.000000 22 O 1.435994 0.000000 23 H 1.856765 0.962160 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.035381 0.291362 2.137421 2 6 0 -1.123669 -0.549440 1.449300 3 1 0 -0.298360 -1.237949 1.627828 4 1 0 -2.057797 -1.071319 1.647131 5 6 0 -1.098585 -0.080606 0.009854 6 6 0 0.038251 0.891884 -0.292586 7 1 0 -0.211925 1.847823 0.171745 8 1 0 0.092434 1.063726 -1.369210 9 6 0 1.416443 0.510605 0.224485 10 1 0 1.377166 0.315537 1.299745 11 6 0 2.435580 1.595036 -0.066563 12 1 0 2.172910 2.507483 0.469103 13 1 0 2.465291 1.811666 -1.134572 14 1 0 3.425336 1.279700 0.254733 15 6 0 -1.206613 -1.224670 -0.975511 16 1 0 -0.326723 -1.858443 -0.891836 17 1 0 -1.261503 -0.845078 -1.995237 18 1 0 -2.098279 -1.813074 -0.768507 19 8 0 -2.283595 0.807961 -0.193171 20 8 0 -3.411428 0.184304 -0.022431 21 8 0 1.751444 -0.710519 -0.434085 22 8 0 2.981107 -1.172326 0.146210 23 1 0 2.688165 -2.023649 0.485599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5406334 0.7116240 0.6455307 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.1297466010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 599.1140692363 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002741 -0.001041 0.001333 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184549091 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008416 0.000128539 0.000236199 2 6 0.000082464 0.000644507 0.001016806 3 1 0.000434913 0.000056955 0.000140273 4 1 -0.000196348 0.000047885 0.000212986 5 6 0.002336930 -0.003797087 -0.001020340 6 6 -0.000745798 -0.000727054 0.000871661 7 1 0.000239988 -0.000024472 -0.000302951 8 1 -0.000211562 -0.000177342 0.000025825 9 6 0.001304679 0.001015204 -0.003111515 10 1 -0.000270311 -0.000319792 0.000073224 11 6 -0.000717194 -0.000083078 0.000498058 12 1 -0.000118545 -0.000010028 -0.000090278 13 1 -0.000018192 -0.000034475 0.000014280 14 1 -0.000191753 -0.000371405 -0.000054439 15 6 -0.000052185 0.001115150 -0.000543848 16 1 0.000544974 -0.000097533 -0.000241520 17 1 0.000024577 0.000205581 -0.000107561 18 1 -0.000077024 0.000099967 -0.000192010 19 8 0.002552228 0.005812736 0.001485964 20 8 -0.001957854 -0.003374626 -0.000837944 21 8 -0.006246496 -0.002067978 0.003830605 22 8 0.005492324 0.002013180 -0.002662226 23 1 -0.002201400 -0.000054832 0.000758750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006246496 RMS 0.001717478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005319102 RMS 0.001126788 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.12D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3649D-01 Trust test= 9.57D-01 RLast= 1.45D-01 DXMaxT set to 4.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00306 0.00398 0.00416 Eigenvalues --- 0.00423 0.00486 0.01171 0.03111 0.03517 Eigenvalues --- 0.04293 0.04757 0.04966 0.05621 0.05655 Eigenvalues --- 0.05698 0.05706 0.05793 0.05794 0.06277 Eigenvalues --- 0.07076 0.07357 0.08916 0.12638 0.15679 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16165 0.16269 Eigenvalues --- 0.16374 0.17131 0.19544 0.22250 0.24015 Eigenvalues --- 0.25057 0.28526 0.29122 0.29662 0.29783 Eigenvalues --- 0.30147 0.32521 0.33898 0.33983 0.34045 Eigenvalues --- 0.34093 0.34127 0.34173 0.34226 0.34321 Eigenvalues --- 0.34387 0.34424 0.34437 0.35292 0.37639 Eigenvalues --- 0.40369 0.52450 0.59714 RFO step: Lambda=-6.41681264D-04 EMin= 2.29156649D-03 Quartic linear search produced a step of -0.04051. Iteration 1 RMS(Cart)= 0.04257478 RMS(Int)= 0.00061959 Iteration 2 RMS(Cart)= 0.00081606 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05993 0.00005 0.00045 -0.00195 -0.00150 2.05843 R2 2.05889 -0.00027 0.00041 -0.00265 -0.00224 2.05665 R3 2.05632 -0.00011 0.00042 -0.00227 -0.00184 2.05448 R4 2.86120 0.00180 0.00095 0.00138 0.00233 2.86353 R5 2.88430 0.00331 0.00112 0.00591 0.00703 2.89132 R6 2.86061 0.00174 0.00093 0.00126 0.00219 2.86280 R7 2.82514 -0.00106 0.00133 -0.00944 -0.00811 2.81702 R8 2.06319 -0.00005 0.00043 -0.00216 -0.00173 2.06146 R9 2.06282 0.00001 0.00040 -0.00183 -0.00143 2.06139 R10 2.87347 0.00245 0.00109 0.00303 0.00411 2.87759 R11 2.06645 0.00001 0.00036 -0.00164 -0.00128 2.06516 R12 2.86550 0.00099 0.00088 -0.00090 -0.00002 2.86548 R13 2.69714 -0.00028 0.00093 -0.00500 -0.00407 2.69307 R14 2.06014 -0.00006 0.00048 -0.00241 -0.00193 2.05821 R15 2.06011 -0.00001 0.00045 -0.00212 -0.00167 2.05844 R16 2.05476 0.00005 0.00045 -0.00196 -0.00151 2.05325 R17 2.05527 -0.00052 0.00041 -0.00334 -0.00293 2.05234 R18 2.05880 0.00003 0.00045 -0.00202 -0.00157 2.05723 R19 2.05636 -0.00005 0.00042 -0.00210 -0.00167 2.05469 R20 2.45672 -0.00343 0.00138 -0.01164 -0.01026 2.44646 R21 2.71363 -0.00297 0.00193 -0.01669 -0.01476 2.69887 R22 1.81822 -0.00044 0.00091 -0.00504 -0.00413 1.81409 A1 1.89931 -0.00021 -0.00015 0.00014 -0.00001 1.89930 A2 1.90148 -0.00025 -0.00025 -0.00011 -0.00036 1.90113 A3 1.93902 0.00031 0.00019 0.00140 0.00159 1.94062 A4 1.89379 -0.00036 -0.00017 -0.00229 -0.00246 1.89133 A5 1.91656 0.00026 0.00025 0.00026 0.00051 1.91706 A6 1.91301 0.00023 0.00012 0.00050 0.00062 1.91362 A7 1.98015 0.00024 0.00033 0.00126 0.00159 1.98174 A8 1.96453 -0.00020 0.00012 -0.00297 -0.00285 1.96168 A9 1.87551 -0.00011 -0.00024 -0.00067 -0.00092 1.87459 A10 1.98856 0.00002 0.00011 0.00050 0.00061 1.98917 A11 1.75664 0.00021 -0.00026 0.00451 0.00425 1.76089 A12 1.87993 -0.00015 -0.00018 -0.00209 -0.00227 1.87766 A13 1.87856 -0.00111 -0.00010 -0.00499 -0.00509 1.87347 A14 1.90997 -0.00088 -0.00014 -0.00084 -0.00100 1.90897 A15 2.03526 0.00347 0.00075 0.01334 0.01408 2.04934 A16 1.86816 0.00038 -0.00029 -0.00362 -0.00393 1.86423 A17 1.85731 -0.00085 -0.00015 -0.00243 -0.00257 1.85474 A18 1.90696 -0.00120 -0.00016 -0.00286 -0.00305 1.90392 A19 1.92468 -0.00027 0.00010 -0.00365 -0.00357 1.92111 A20 1.94397 -0.00029 0.00017 -0.00017 -0.00003 1.94394 A21 1.84457 0.00160 0.00013 0.01347 0.01359 1.85816 A22 1.91819 -0.00001 -0.00011 -0.00674 -0.00686 1.91133 A23 1.88549 -0.00022 -0.00016 -0.00138 -0.00155 1.88394 A24 1.94502 -0.00077 -0.00013 -0.00092 -0.00108 1.94394 A25 1.92018 0.00008 0.00016 -0.00051 -0.00035 1.91983 A26 1.92673 -0.00008 0.00019 -0.00150 -0.00131 1.92542 A27 1.92588 0.00059 0.00004 0.00369 0.00373 1.92961 A28 1.89824 -0.00009 -0.00010 -0.00079 -0.00089 1.89735 A29 1.89321 -0.00030 -0.00013 -0.00089 -0.00102 1.89219 A30 1.89896 -0.00021 -0.00017 -0.00005 -0.00022 1.89874 A31 1.90985 0.00036 0.00023 0.00119 0.00141 1.91126 A32 1.92787 0.00022 0.00014 0.00063 0.00078 1.92865 A33 1.92124 0.00020 0.00014 0.00039 0.00053 1.92177 A34 1.89210 -0.00027 -0.00018 -0.00053 -0.00071 1.89138 A35 1.91048 -0.00028 -0.00014 -0.00099 -0.00113 1.90936 A36 1.90198 -0.00024 -0.00020 -0.00073 -0.00093 1.90105 A37 1.96567 0.00499 0.00067 0.01598 0.01664 1.98231 A38 1.86468 0.00532 0.00031 0.01888 0.01919 1.88387 A39 1.73795 0.00415 0.00016 0.02403 0.02419 1.76213 D1 0.84204 0.00006 -0.00017 -0.00708 -0.00725 0.83479 D2 3.13251 0.00012 0.00041 -0.00798 -0.00757 3.12494 D3 -1.08377 -0.00025 0.00012 -0.01272 -0.01260 -1.09637 D4 -1.25995 -0.00004 -0.00027 -0.00833 -0.00860 -1.26855 D5 1.03052 0.00002 0.00031 -0.00923 -0.00892 1.02160 D6 3.09743 -0.00035 0.00002 -0.01396 -0.01395 3.08348 D7 2.94440 0.00010 -0.00028 -0.00599 -0.00627 2.93813 D8 -1.04831 0.00016 0.00030 -0.00689 -0.00659 -1.05490 D9 1.01859 -0.00021 0.00000 -0.01162 -0.01162 1.00698 D10 -1.27174 -0.00048 0.00048 -0.04847 -0.04798 -1.31972 D11 2.98710 0.00014 0.00095 -0.04101 -0.04006 2.94704 D12 0.81222 -0.00016 0.00070 -0.04673 -0.04605 0.76617 D13 2.73289 -0.00043 -0.00012 -0.04584 -0.04596 2.68694 D14 0.70854 0.00019 0.00035 -0.03838 -0.03803 0.67051 D15 -1.46633 -0.00012 0.00010 -0.04411 -0.04402 -1.51036 D16 0.72628 -0.00039 0.00019 -0.04620 -0.04601 0.68027 D17 -1.29807 0.00023 0.00066 -0.03875 -0.03808 -1.33615 D18 2.81024 -0.00007 0.00041 -0.04447 -0.04408 2.76616 D19 -1.13483 -0.00015 -0.00036 0.00078 0.00042 -1.13441 D20 3.06664 -0.00019 -0.00037 0.00030 -0.00006 3.06658 D21 0.96544 -0.00015 -0.00030 0.00055 0.00025 0.96570 D22 1.15142 0.00001 0.00034 0.00024 0.00058 1.15200 D23 -0.93030 -0.00002 0.00033 -0.00024 0.00010 -0.93020 D24 -3.03150 0.00002 0.00040 0.00001 0.00041 -3.03109 D25 3.08405 0.00019 -0.00003 0.00469 0.00466 3.08871 D26 1.00233 0.00016 -0.00003 0.00421 0.00418 1.00651 D27 -1.09887 0.00020 0.00004 0.00446 0.00449 -1.09437 D28 -1.09516 0.00027 -0.00005 0.01343 0.01338 -1.08179 D29 3.11237 -0.00006 -0.00021 0.01019 0.00998 3.12235 D30 1.02556 -0.00012 -0.00014 0.00833 0.00819 1.03375 D31 -0.94611 -0.00019 0.00013 -0.00442 -0.00429 -0.95039 D32 -3.08071 0.00021 0.00008 0.00683 0.00692 -3.07379 D33 1.08752 0.00030 0.00006 -0.00042 -0.00037 1.08716 D34 1.14925 -0.00006 0.00036 -0.00424 -0.00387 1.14537 D35 -0.98535 0.00034 0.00032 0.00701 0.00733 -0.97802 D36 -3.10031 0.00043 0.00030 -0.00024 0.00004 -3.10026 D37 -3.12251 -0.00065 -0.00013 -0.01114 -0.01127 -3.13378 D38 1.02607 -0.00025 -0.00018 0.00010 -0.00006 1.02601 D39 -1.08888 -0.00016 -0.00020 -0.00714 -0.00735 -1.09623 D40 1.11393 -0.00069 0.00015 -0.01341 -0.01325 1.10068 D41 -0.98120 -0.00058 0.00006 -0.01115 -0.01109 -0.99229 D42 -3.08090 -0.00064 0.00012 -0.01250 -0.01238 -3.09328 D43 -1.02441 -0.00014 -0.00001 -0.00397 -0.00398 -1.02840 D44 -3.11954 -0.00003 -0.00011 -0.00171 -0.00182 -3.12136 D45 1.06394 -0.00009 -0.00005 -0.00306 -0.00311 1.06083 D46 -3.11404 0.00063 0.00034 0.00279 0.00312 -3.11092 D47 1.07401 0.00074 0.00024 0.00505 0.00528 1.07929 D48 -1.02569 0.00068 0.00030 0.00370 0.00399 -1.02170 D49 -3.03118 -0.00003 -0.00058 0.00809 0.00751 -3.02367 D50 -0.97114 0.00038 -0.00048 0.01015 0.00967 -0.96147 D51 1.13774 -0.00025 -0.00080 0.00035 -0.00046 1.13727 D52 2.09770 -0.00024 0.00325 -0.06518 -0.06193 2.03577 Item Value Threshold Converged? Maximum Force 0.005319 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.212308 0.001800 NO RMS Displacement 0.042561 0.001200 NO Predicted change in Energy=-3.280690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.992076 -0.244331 2.138990 2 6 0 1.110533 0.582626 1.439970 3 1 0 0.297418 1.289921 1.591766 4 1 0 2.049163 1.089669 1.649373 5 6 0 1.105072 0.092755 0.006033 6 6 0 -0.040572 -0.872234 -0.305834 7 1 0 0.216725 -1.835972 0.135782 8 1 0 -0.101317 -1.025431 -1.384153 9 6 0 -1.422396 -0.515047 0.224972 10 1 0 -1.378417 -0.350061 1.304388 11 6 0 -2.430634 -1.605814 -0.079963 12 1 0 -2.147687 -2.527034 0.427537 13 1 0 -2.470205 -1.795378 -1.151890 14 1 0 -3.420815 -1.316294 0.261025 15 6 0 1.245129 1.224596 -0.991124 16 1 0 0.373852 1.870228 -0.931631 17 1 0 1.313703 0.833464 -2.004755 18 1 0 2.139465 1.804176 -0.775581 19 8 0 2.283251 -0.804735 -0.163088 20 8 0 3.417886 -0.211422 0.028235 21 8 0 -1.786513 0.716458 -0.392898 22 8 0 -3.006644 1.162424 0.200482 23 1 0 -2.721449 1.982516 0.609954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089274 0.000000 3 H 1.770856 1.088331 0.000000 4 H 1.771077 1.087184 1.764094 0.000000 5 C 2.162383 1.515314 2.144774 2.141427 0.000000 6 C 2.727232 2.547448 2.896556 3.469710 1.530022 7 H 2.673450 2.889535 3.449290 3.769371 2.127436 8 H 3.770699 3.468443 3.791562 4.277908 2.153679 9 C 3.092964 3.016096 2.843201 4.081146 2.608726 10 H 2.515349 2.661421 2.362319 3.733650 2.837170 11 C 4.300272 4.431629 4.315348 5.506797 3.923487 12 H 4.242396 4.616384 4.680076 5.673356 4.197785 13 H 5.022254 5.019395 4.970559 6.049401 4.205763 14 H 4.914211 5.052616 4.731648 6.134886 4.747009 15 C 3.466900 2.518026 2.752043 2.763493 1.514926 16 H 3.779190 2.797340 2.590392 3.174510 2.138529 17 H 4.293683 3.459816 3.765123 3.736200 2.153009 18 H 3.742674 2.731218 3.043341 2.529639 2.147057 19 O 2.698287 2.422773 3.377962 2.632219 1.490703 20 O 3.215731 2.819111 3.799471 2.488841 2.332837 21 O 3.879965 3.430771 2.934368 4.361486 2.984864 22 O 4.661173 4.338622 3.587304 5.259825 4.253023 23 H 4.592065 4.163257 3.249185 4.963497 4.310241 6 7 8 9 10 6 C 0.000000 7 H 1.090879 0.000000 8 H 1.090840 1.751665 0.000000 9 C 1.522753 2.107016 2.143602 0.000000 10 H 2.157617 2.473470 3.052109 1.092837 0.000000 11 C 2.510289 2.666089 2.731936 1.516345 2.144879 12 H 2.777792 2.480551 3.118439 2.148295 2.469789 13 H 2.733335 2.979822 2.501678 2.152418 3.051925 14 H 3.456090 3.676609 3.716219 2.153364 2.488695 15 C 2.553302 3.419738 2.651417 3.408950 3.825169 16 H 2.843320 3.860049 2.969075 3.202152 3.605539 17 H 2.762209 3.593208 2.417213 3.778413 4.427039 18 H 3.483734 4.216419 3.660348 4.366550 4.619795 19 O 2.329182 2.328798 2.688098 3.737156 3.970898 20 O 3.536837 3.591401 3.878434 4.853785 4.965110 21 O 2.362167 3.287455 2.618520 1.425113 2.045674 22 O 3.632323 4.402803 3.967203 2.307455 2.481399 23 H 4.021861 4.841338 4.459742 2.841402 2.779728 11 12 13 14 15 11 C 0.000000 12 H 1.089157 0.000000 13 H 1.089278 1.770290 0.000000 14 H 1.086533 1.764787 1.769042 0.000000 15 C 4.727861 5.253430 4.790595 5.458483 0.000000 16 H 4.546796 5.247991 4.644765 5.096652 1.086049 17 H 4.865692 5.402796 4.685739 5.671938 1.088640 18 H 5.744365 6.211807 5.860671 6.459768 1.087294 19 O 4.782191 4.790445 4.955244 5.742642 2.425186 20 O 6.013421 6.041284 6.210574 6.931290 2.796804 21 O 2.430179 3.365085 2.711609 2.688985 3.131602 22 O 2.841405 3.794926 3.296251 2.513812 4.416034 23 H 3.665606 4.549562 4.176087 3.390135 4.344149 16 17 18 19 20 16 H 0.000000 17 H 1.763461 0.000000 18 H 1.773726 1.770604 0.000000 19 O 3.375187 2.648671 2.683699 0.000000 20 O 3.810610 3.106835 2.518554 1.294613 0.000000 21 O 2.507707 3.496156 4.091807 4.350841 5.303214 22 O 3.634614 4.861756 5.277024 5.655518 6.572040 23 H 3.459766 4.943629 5.057667 5.780431 6.545471 21 22 23 21 O 0.000000 22 O 1.428182 0.000000 23 H 1.866204 0.959976 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -0.988851 0.188569 2.134866 2 6 0 -1.109639 -0.619034 1.413960 3 1 0 -0.296612 -1.330676 1.544414 4 1 0 -2.048070 -1.131014 1.611926 5 6 0 -1.107502 -0.090419 -0.006159 6 6 0 0.037988 0.881997 -0.294651 7 1 0 -0.217541 1.833543 0.173622 8 1 0 0.096090 1.064375 -1.368566 9 6 0 1.420921 0.509704 0.222720 10 1 0 1.379580 0.315501 1.297368 11 6 0 2.429107 1.607745 -0.055077 12 1 0 2.148067 2.515017 0.477968 13 1 0 2.466075 1.826316 -1.121560 14 1 0 3.419959 1.308483 0.275388 15 6 0 -1.250853 -1.194688 -1.033312 16 1 0 -0.379858 -1.842217 -0.993602 17 1 0 -1.321746 -0.776140 -2.035773 18 1 0 -2.145024 -1.779371 -0.831290 19 8 0 -2.285509 0.812036 -0.147834 20 8 0 -3.420049 0.214426 0.030220 21 8 0 1.782641 -0.704790 -0.429285 22 8 0 3.003981 -1.167430 0.148640 23 1 0 2.719282 -1.998165 0.536428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5358869 0.7053954 0.6400532 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.0786497369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.0629974435 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011407 -0.001657 -0.000226 Ang= -1.32 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) = -537.184792525 A.U. after 17 cycles NFock= 17 Conv=0.24D-08 -V/T= 2.0058 = 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 0.000034299 -0.000329739 0.000471557 2 6 -0.000287597 0.000298385 0.000365106 3 1 -0.000485686 0.000312197 0.000118994 4 1 0.000503337 0.000232759 0.000161773 5 6 0.000910405 -0.000907634 0.000203771 6 6 -0.000550960 0.000518271 -0.000125741 7 1 0.000030777 -0.000476128 0.000178033 8 1 -0.000069145 -0.000140974 -0.000609670 9 6 0.000127905 0.000564765 0.000296997 10 1 0.000187351 0.000029507 0.000922099 11 6 0.000060290 -0.000408052 -0.000075899 12 1 0.000010881 -0.000635456 0.000219589 13 1 -0.000162185 -0.000215758 -0.000643893 14 1 -0.000495717 0.000227754 0.000152569 15 6 -0.000479714 -0.000088503 -0.000174324 16 1 -0.000963381 0.000604762 0.000019318 17 1 0.000118003 -0.000168343 -0.000580829 18 1 0.000430191 0.000446006 0.000086853 19 8 -0.000707497 -0.000828875 -0.000177290 20 8 0.000682572 0.000534317 0.000003704 21 8 -0.000211406 0.001030197 -0.000245148 22 8 0.000598431 -0.002079927 -0.001564707 23 1 0.000718847 0.001480469 0.000997138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079927 RMS 0.000581204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001904104 RMS 0.000521277 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-04 DEPred=-3.28D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 7.3409D-01 4.7861D-01 Trust test= 7.42D-01 RLast= 1.60D-01 DXMaxT set to 4.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00268 0.00308 0.00398 0.00415 Eigenvalues --- 0.00427 0.00441 0.01169 0.03064 0.03427 Eigenvalues --- 0.04395 0.04750 0.05002 0.05605 0.05646 Eigenvalues --- 0.05691 0.05708 0.05783 0.05791 0.06339 Eigenvalues --- 0.07008 0.07420 0.09058 0.12720 0.14768 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16064 0.16300 Eigenvalues --- 0.17060 0.17280 0.19798 0.22111 0.24832 Eigenvalues --- 0.25273 0.28328 0.29288 0.29667 0.29788 Eigenvalues --- 0.30540 0.32367 0.33938 0.33981 0.34047 Eigenvalues --- 0.34093 0.34129 0.34170 0.34219 0.34313 Eigenvalues --- 0.34387 0.34421 0.34441 0.36345 0.38388 Eigenvalues --- 0.40267 0.53919 0.60182 RFO step: Lambda=-1.97046352D-04 EMin= 2.29093869D-03 Quartic linear search produced a step of -0.19242. Iteration 1 RMS(Cart)= 0.03398341 RMS(Int)= 0.00088457 Iteration 2 RMS(Cart)= 0.00107413 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 0.00055 0.00029 0.00028 0.00057 2.05900 R2 2.05665 0.00058 0.00043 -0.00001 0.00042 2.05706 R3 2.05448 0.00057 0.00035 0.00016 0.00052 2.05499 R4 2.86353 0.00122 -0.00045 0.00399 0.00354 2.86707 R5 2.89132 -0.00002 -0.00135 0.00302 0.00167 2.89299 R6 2.86280 0.00094 -0.00042 0.00316 0.00274 2.86554 R7 2.81702 0.00018 0.00156 -0.00440 -0.00284 2.81418 R8 2.06146 0.00050 0.00033 0.00006 0.00039 2.06185 R9 2.06139 0.00063 0.00028 0.00052 0.00080 2.06219 R10 2.87759 -0.00074 -0.00079 -0.00044 -0.00124 2.87635 R11 2.06516 0.00092 0.00025 0.00132 0.00157 2.06673 R12 2.86548 0.00120 0.00000 0.00277 0.00277 2.86825 R13 2.69307 0.00044 0.00078 -0.00168 -0.00090 2.69217 R14 2.05821 0.00064 0.00037 0.00026 0.00063 2.05884 R15 2.05844 0.00068 0.00032 0.00049 0.00081 2.05925 R16 2.05325 0.00056 0.00029 0.00029 0.00058 2.05383 R17 2.05234 0.00113 0.00056 0.00089 0.00146 2.05379 R18 2.05723 0.00061 0.00030 0.00037 0.00068 2.05791 R19 2.05469 0.00061 0.00032 0.00033 0.00065 2.05534 R20 2.44646 0.00084 0.00197 -0.00492 -0.00294 2.44352 R21 2.69887 -0.00155 0.00284 -0.01192 -0.00908 2.68979 R22 1.81409 0.00190 0.00079 0.00029 0.00108 1.81517 A1 1.89930 -0.00009 0.00000 -0.00030 -0.00029 1.89901 A2 1.90113 -0.00014 0.00007 -0.00094 -0.00087 1.90026 A3 1.94062 0.00019 -0.00031 0.00162 0.00132 1.94193 A4 1.89133 0.00001 0.00047 -0.00098 -0.00050 1.89082 A5 1.91706 -0.00001 -0.00010 0.00021 0.00011 1.91717 A6 1.91362 0.00002 -0.00012 0.00030 0.00018 1.91380 A7 1.98174 0.00037 -0.00031 0.00051 0.00017 1.98192 A8 1.96168 0.00011 0.00055 -0.00273 -0.00220 1.95948 A9 1.87459 -0.00007 0.00018 0.00303 0.00320 1.87779 A10 1.98917 -0.00085 -0.00012 -0.00677 -0.00690 1.98227 A11 1.76089 0.00018 -0.00082 0.00513 0.00432 1.76521 A12 1.87766 0.00032 0.00044 0.00267 0.00313 1.88079 A13 1.87347 0.00069 0.00098 0.00318 0.00416 1.87762 A14 1.90897 0.00051 0.00019 -0.00179 -0.00161 1.90736 A15 2.04934 -0.00185 -0.00271 -0.00047 -0.00319 2.04615 A16 1.86423 -0.00029 0.00076 -0.00073 0.00004 1.86427 A17 1.85474 0.00065 0.00049 0.00390 0.00440 1.85914 A18 1.90392 0.00040 0.00059 -0.00379 -0.00321 1.90070 A19 1.92111 0.00011 0.00069 -0.00145 -0.00076 1.92035 A20 1.94394 0.00055 0.00001 0.00123 0.00125 1.94518 A21 1.85816 -0.00140 -0.00262 -0.00163 -0.00424 1.85391 A22 1.91133 -0.00024 0.00132 -0.00116 0.00017 1.91149 A23 1.88394 0.00024 0.00030 0.00078 0.00107 1.88502 A24 1.94394 0.00072 0.00021 0.00219 0.00241 1.94635 A25 1.91983 0.00029 0.00007 0.00139 0.00146 1.92129 A26 1.92542 0.00021 0.00025 0.00029 0.00055 1.92596 A27 1.92961 -0.00020 -0.00072 0.00068 -0.00004 1.92957 A28 1.89735 -0.00019 0.00017 -0.00085 -0.00068 1.89666 A29 1.89219 -0.00005 0.00020 -0.00074 -0.00055 1.89165 A30 1.89874 -0.00007 0.00004 -0.00083 -0.00079 1.89796 A31 1.91126 -0.00009 -0.00027 0.00004 -0.00023 1.91103 A32 1.92865 0.00007 -0.00015 0.00068 0.00053 1.92918 A33 1.92177 0.00017 -0.00010 0.00113 0.00103 1.92280 A34 1.89138 -0.00002 0.00014 -0.00057 -0.00043 1.89095 A35 1.90936 -0.00004 0.00022 -0.00074 -0.00053 1.90883 A36 1.90105 -0.00009 0.00018 -0.00058 -0.00041 1.90065 A37 1.98231 -0.00032 -0.00320 0.00724 0.00403 1.98635 A38 1.88387 -0.00038 -0.00369 0.00854 0.00485 1.88872 A39 1.76213 -0.00018 -0.00465 0.01148 0.00683 1.76896 D1 0.83479 0.00042 0.00140 0.00747 0.00887 0.84366 D2 3.12494 -0.00035 0.00146 -0.00433 -0.00287 3.12207 D3 -1.09637 0.00006 0.00242 -0.00070 0.00172 -1.09464 D4 -1.26855 0.00041 0.00165 0.00665 0.00831 -1.26023 D5 1.02160 -0.00037 0.00172 -0.00514 -0.00343 1.01817 D6 3.08348 0.00005 0.00268 -0.00152 0.00116 3.08464 D7 2.93813 0.00039 0.00121 0.00754 0.00875 2.94689 D8 -1.05490 -0.00039 0.00127 -0.00426 -0.00299 -1.05789 D9 1.00698 0.00002 0.00224 -0.00063 0.00160 1.00858 D10 -1.31972 0.00004 0.00923 0.02096 0.03019 -1.28953 D11 2.94704 -0.00026 0.00771 0.02103 0.02874 2.97577 D12 0.76617 0.00021 0.00886 0.02819 0.03705 0.80322 D13 2.68694 0.00034 0.00884 0.03088 0.03971 2.72665 D14 0.67051 0.00004 0.00732 0.03094 0.03825 0.70877 D15 -1.51036 0.00051 0.00847 0.03810 0.04657 -1.46379 D16 0.68027 0.00021 0.00885 0.02761 0.03646 0.71674 D17 -1.33615 -0.00009 0.00733 0.02767 0.03501 -1.30115 D18 2.76616 0.00038 0.00848 0.03484 0.04332 2.80948 D19 -1.13441 0.00005 -0.00008 -0.00512 -0.00521 -1.13961 D20 3.06658 0.00008 0.00001 -0.00486 -0.00485 3.06172 D21 0.96570 0.00004 -0.00005 -0.00530 -0.00536 0.96034 D22 1.15200 -0.00011 -0.00011 -0.01328 -0.01338 1.13861 D23 -0.93020 -0.00008 -0.00002 -0.01302 -0.01303 -0.94324 D24 -3.03109 -0.00012 -0.00008 -0.01347 -0.01354 -3.04463 D25 3.08871 -0.00013 -0.00090 -0.00895 -0.00984 3.07887 D26 1.00651 -0.00010 -0.00080 -0.00869 -0.00949 0.99702 D27 -1.09437 -0.00014 -0.00086 -0.00913 -0.01000 -1.10437 D28 -1.08179 -0.00004 -0.00257 -0.02963 -0.03220 -1.11399 D29 3.12235 -0.00052 -0.00192 -0.03379 -0.03570 3.08665 D30 1.03375 0.00022 -0.00158 -0.02968 -0.03126 1.00249 D31 -0.95039 -0.00011 0.00082 -0.02949 -0.02867 -0.97906 D32 -3.07379 -0.00025 -0.00133 -0.02786 -0.02919 -3.10298 D33 1.08716 -0.00055 0.00007 -0.03023 -0.03015 1.05701 D34 1.14537 0.00010 0.00075 -0.02268 -0.02194 1.12344 D35 -0.97802 -0.00004 -0.00141 -0.02105 -0.02246 -1.00049 D36 -3.10026 -0.00034 -0.00001 -0.02342 -0.02342 -3.12368 D37 -3.13378 0.00029 0.00217 -0.02334 -0.02118 3.12823 D38 1.02601 0.00016 0.00001 -0.02171 -0.02170 1.00431 D39 -1.09623 -0.00015 0.00141 -0.02407 -0.02266 -1.11889 D40 1.10068 0.00045 0.00255 -0.00198 0.00057 1.10125 D41 -0.99229 0.00037 0.00213 -0.00199 0.00014 -0.99215 D42 -3.09328 0.00045 0.00238 -0.00159 0.00080 -3.09249 D43 -1.02840 0.00012 0.00077 -0.00017 0.00059 -1.02780 D44 -3.12136 0.00004 0.00035 -0.00019 0.00016 -3.12120 D45 1.06083 0.00011 0.00060 0.00022 0.00082 1.06165 D46 -3.11092 -0.00047 -0.00060 -0.00177 -0.00237 -3.11329 D47 1.07929 -0.00056 -0.00102 -0.00178 -0.00280 1.07650 D48 -1.02170 -0.00048 -0.00077 -0.00138 -0.00214 -1.02384 D49 -3.02367 0.00024 -0.00144 0.00508 0.00363 -3.02004 D50 -0.96147 -0.00025 -0.00186 0.00292 0.00106 -0.96041 D51 1.13727 0.00004 0.00009 0.00332 0.00342 1.14069 D52 2.03577 -0.00047 0.01192 -0.10478 -0.09286 1.94291 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.112620 0.001800 NO RMS Displacement 0.033833 0.001200 NO Predicted change in Energy=-1.143778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.026216 -0.246734 2.155962 2 6 0 1.121872 0.579574 1.452231 3 1 0 0.299054 1.274005 1.612490 4 1 0 2.054545 1.103025 1.648906 5 6 0 1.106788 0.085312 0.017890 6 6 0 -0.034089 -0.890802 -0.280894 7 1 0 0.217438 -1.844466 0.185719 8 1 0 -0.083624 -1.068917 -1.356382 9 6 0 -1.421186 -0.515773 0.221203 10 1 0 -1.395361 -0.346164 1.301330 11 6 0 -2.438088 -1.596310 -0.098337 12 1 0 -2.177876 -2.519483 0.418413 13 1 0 -2.460118 -1.790864 -1.170309 14 1 0 -3.431210 -1.292441 0.221961 15 6 0 1.211408 1.220345 -0.982187 16 1 0 0.325308 1.846005 -0.914705 17 1 0 1.279226 0.830480 -1.996742 18 1 0 2.094021 1.821574 -0.776088 19 8 0 2.294022 -0.794363 -0.167490 20 8 0 3.424318 -0.181261 -0.031361 21 8 0 -1.753096 0.717345 -0.410337 22 8 0 -2.972135 1.190989 0.151447 23 1 0 -2.669808 1.964005 0.634869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089574 0.000000 3 H 1.771093 1.088552 0.000000 4 H 1.770993 1.087456 1.764173 0.000000 5 C 2.165202 1.517187 2.146665 2.143408 0.000000 6 C 2.734473 2.549897 2.895216 3.473020 1.530905 7 H 2.662467 2.880629 3.430334 3.768764 2.131467 8 H 3.774161 3.472615 3.801306 4.280287 2.153590 9 C 3.131366 3.030241 2.845735 4.091399 2.606394 10 H 2.569887 2.686303 2.364913 3.758033 2.845020 11 C 4.347945 4.451073 4.319443 5.524765 3.925240 12 H 4.295425 4.643411 4.685248 5.705267 4.211222 13 H 5.059936 5.032628 4.974980 6.058445 4.201746 14 H 4.970162 5.074304 4.736569 6.153693 4.746922 15 C 3.469091 2.518927 2.750930 2.765373 1.516377 16 H 3.781511 2.800134 2.591252 3.180311 2.140206 17 H 4.297599 3.461666 3.766166 3.737131 2.154936 18 H 3.743665 2.730027 3.037605 2.529519 2.149334 19 O 2.702899 2.425931 3.380292 2.637561 1.489202 20 O 3.246469 2.842741 3.819335 2.519716 2.333331 21 O 3.903834 3.428350 2.934795 4.345959 2.960031 22 O 4.698079 4.338982 3.583604 5.245725 4.228235 23 H 4.567460 4.118443 3.200936 4.908062 4.262960 6 7 8 9 10 6 C 0.000000 7 H 1.091086 0.000000 8 H 1.091262 1.752195 0.000000 9 C 1.522099 2.109922 2.140985 0.000000 10 H 2.157110 2.467917 3.050649 1.093667 0.000000 11 C 2.512027 2.682179 2.721089 1.517813 2.146908 12 H 2.781628 2.499464 3.104823 2.150889 2.472890 13 H 2.736200 3.001831 2.490694 2.154424 3.054482 14 H 3.457543 3.690349 3.707757 2.154857 2.491015 15 C 2.549513 3.427104 2.656662 3.375323 3.803110 16 H 2.832135 3.852550 2.976419 3.149368 3.560494 17 H 2.762560 3.611905 2.423867 3.744850 4.406266 18 H 3.482966 4.229242 3.665218 4.337564 4.603319 19 O 2.332866 2.353652 2.672460 3.745860 3.996231 20 O 3.539251 3.619041 3.853475 4.863599 5.003256 21 O 2.357515 3.286512 2.621617 1.424636 2.046663 22 O 3.626691 4.403241 3.965378 2.307238 2.484207 23 H 3.991937 4.800248 4.455564 2.807041 2.721262 11 12 13 14 15 11 C 0.000000 12 H 1.089490 0.000000 13 H 1.089706 1.770475 0.000000 14 H 1.086838 1.764956 1.769141 0.000000 15 C 4.693992 5.237866 4.752145 5.414607 0.000000 16 H 4.489136 5.205825 4.588109 5.025263 1.086820 17 H 4.828217 5.385794 4.640812 5.622956 1.088998 18 H 5.716756 6.206506 5.826260 6.420387 1.087639 19 O 4.800081 4.828788 4.959890 5.760038 2.427928 20 O 6.031141 6.087213 6.206015 6.949616 2.786672 21 O 2.433015 3.368133 2.714508 2.693530 3.060769 22 O 2.848971 3.803908 3.301613 2.526488 4.334515 23 H 3.642408 4.515586 4.171533 3.369669 4.269864 16 17 18 19 20 16 H 0.000000 17 H 1.764102 0.000000 18 H 1.774305 1.770919 0.000000 19 O 3.377234 2.648789 2.693236 0.000000 20 O 3.807095 3.080221 2.517074 1.293056 0.000000 21 O 2.418268 3.424100 4.019130 4.327055 5.268466 22 O 3.526876 4.776898 5.188825 5.636999 6.544548 23 H 3.374289 4.879050 4.970428 5.735154 6.494953 21 22 23 21 O 0.000000 22 O 1.423375 0.000000 23 H 1.867346 0.960549 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.022314 0.199464 2.158134 2 6 0 -1.119360 -0.608410 1.433501 3 1 0 -0.297815 -1.308192 1.576029 4 1 0 -2.053000 -1.135036 1.616645 5 6 0 -1.103191 -0.077669 0.012265 6 6 0 0.039481 0.903706 -0.261365 7 1 0 -0.210394 1.845582 0.229453 8 1 0 0.089482 1.109168 -1.331943 9 6 0 1.425832 0.513466 0.231106 10 1 0 1.399555 0.316347 1.306542 11 6 0 2.444720 1.599985 -0.060614 12 1 0 2.186099 2.510112 0.479544 13 1 0 2.467246 1.821839 -1.127260 14 1 0 3.437250 1.286237 0.251901 15 6 0 -1.209716 -1.186575 -1.016511 16 1 0 -0.324752 -1.815350 -0.964966 17 1 0 -1.276695 -0.770779 -2.020774 18 1 0 -2.093438 -1.791285 -0.825930 19 8 0 -2.288816 0.808596 -0.150674 20 8 0 -3.420231 0.194251 -0.030364 21 8 0 1.755610 -0.703701 -0.431722 22 8 0 2.973718 -1.193747 0.117881 23 1 0 2.669935 -1.978323 0.581356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5297393 0.7096392 0.6432864 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.6993914981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.6836815434 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000314 0.001316 0.000773 Ang= -0.18 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) = -537.184839771 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0058 = 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 -0.000038193 -0.000303197 0.000239399 2 6 -0.000016900 -0.000416022 -0.000186267 3 1 -0.000335486 0.000264712 0.000035272 4 1 0.000467784 0.000219553 0.000053280 5 6 -0.000053125 0.000699318 -0.000453800 6 6 0.000582286 0.000008734 -0.000280859 7 1 -0.000003839 -0.000373781 0.000220540 8 1 0.000279648 -0.000038477 -0.000399703 9 6 0.000126334 -0.000252587 0.000665004 10 1 0.000127821 0.000065822 0.000653714 11 6 0.000232262 0.000011652 -0.000018596 12 1 0.000117553 -0.000363168 0.000176795 13 1 -0.000032478 -0.000055971 -0.000363590 14 1 -0.000303071 0.000270490 0.000137091 15 6 0.000008993 0.000505949 0.000090853 16 1 -0.000026913 0.000032684 -0.000039840 17 1 0.000083772 -0.000174317 -0.000321614 18 1 0.000343839 0.000144883 -0.000038502 19 8 -0.002577286 -0.002409126 -0.000361844 20 8 0.001615153 0.001654300 0.000675248 21 8 0.000036875 0.000625153 -0.000599780 22 8 -0.001345205 -0.001340400 -0.000693178 23 1 0.000710176 0.001223794 0.000810375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577286 RMS 0.000662701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002267528 RMS 0.000417827 Search for a local minimum. Step number 4 out of a maximum of 123 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= -4.72D-05 DEPred=-1.14D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.78D-01 DXMaxT set to 4.79D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.00257 0.00349 0.00397 0.00413 Eigenvalues --- 0.00424 0.00468 0.01193 0.03198 0.03804 Eigenvalues --- 0.04434 0.04751 0.05010 0.05595 0.05642 Eigenvalues --- 0.05691 0.05696 0.05781 0.05789 0.06357 Eigenvalues --- 0.07229 0.07587 0.09041 0.12766 0.14896 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16028 0.16130 0.16294 Eigenvalues --- 0.17011 0.17676 0.20034 0.22367 0.24413 Eigenvalues --- 0.26365 0.28060 0.29200 0.29674 0.29917 Eigenvalues --- 0.30453 0.33008 0.33973 0.34016 0.34070 Eigenvalues --- 0.34101 0.34128 0.34176 0.34219 0.34317 Eigenvalues --- 0.34388 0.34427 0.34672 0.35312 0.38757 Eigenvalues --- 0.40064 0.53627 0.62103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.70377743D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61861 0.38139 Iteration 1 RMS(Cart)= 0.02339893 RMS(Int)= 0.00029420 Iteration 2 RMS(Cart)= 0.00033780 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00039 -0.00022 0.00112 0.00090 2.05990 R2 2.05706 0.00043 -0.00016 0.00111 0.00095 2.05802 R3 2.05499 0.00052 -0.00020 0.00129 0.00109 2.05609 R4 2.86707 0.00006 -0.00135 0.00238 0.00103 2.86810 R5 2.89299 -0.00031 -0.00064 0.00032 -0.00032 2.89267 R6 2.86554 0.00062 -0.00105 0.00287 0.00182 2.86736 R7 2.81418 -0.00036 0.00108 -0.00171 -0.00062 2.81356 R8 2.06185 0.00042 -0.00015 0.00107 0.00092 2.06277 R9 2.06219 0.00039 -0.00030 0.00125 0.00095 2.06313 R10 2.87635 0.00060 0.00047 0.00030 0.00077 2.87712 R11 2.06673 0.00066 -0.00060 0.00214 0.00154 2.06827 R12 2.86825 0.00010 -0.00106 0.00209 0.00104 2.86929 R13 2.69217 0.00079 0.00034 0.00087 0.00121 2.69339 R14 2.05884 0.00042 -0.00024 0.00123 0.00099 2.05983 R15 2.05925 0.00037 -0.00031 0.00125 0.00094 2.06019 R16 2.05383 0.00039 -0.00022 0.00113 0.00091 2.05473 R17 2.05379 0.00004 -0.00056 0.00121 0.00065 2.05445 R18 2.05791 0.00037 -0.00026 0.00116 0.00090 2.05881 R19 2.05534 0.00035 -0.00025 0.00111 0.00087 2.05621 R20 2.44352 0.00227 0.00112 0.00087 0.00199 2.44551 R21 2.68979 0.00055 0.00346 -0.00377 -0.00030 2.68949 R22 1.81517 0.00162 -0.00041 0.00269 0.00227 1.81745 A1 1.89901 0.00002 0.00011 -0.00013 -0.00001 1.89899 A2 1.90026 0.00003 0.00033 -0.00052 -0.00019 1.90007 A3 1.94193 -0.00001 -0.00050 0.00074 0.00024 1.94218 A4 1.89082 0.00005 0.00019 -0.00003 0.00016 1.89098 A5 1.91717 -0.00003 -0.00004 0.00002 -0.00002 1.91716 A6 1.91380 -0.00006 -0.00007 -0.00011 -0.00018 1.91362 A7 1.98192 -0.00029 -0.00007 -0.00084 -0.00090 1.98102 A8 1.95948 -0.00009 0.00084 -0.00016 0.00069 1.96017 A9 1.87779 -0.00002 -0.00122 0.00006 -0.00117 1.87663 A10 1.98227 0.00062 0.00263 -0.00102 0.00161 1.98388 A11 1.76521 -0.00041 -0.00165 -0.00060 -0.00226 1.76295 A12 1.88079 0.00015 -0.00119 0.00289 0.00170 1.88248 A13 1.87762 -0.00004 -0.00159 0.00076 -0.00083 1.87679 A14 1.90736 -0.00020 0.00061 0.00009 0.00071 1.90807 A15 2.04615 0.00018 0.00122 -0.00204 -0.00083 2.04532 A16 1.86427 0.00003 -0.00001 -0.00005 -0.00007 1.86420 A17 1.85914 -0.00037 -0.00168 -0.00042 -0.00210 1.85704 A18 1.90070 0.00038 0.00123 0.00177 0.00300 1.90371 A19 1.92035 -0.00006 0.00029 -0.00054 -0.00025 1.92010 A20 1.94518 -0.00032 -0.00048 -0.00018 -0.00065 1.94453 A21 1.85391 0.00061 0.00162 -0.00118 0.00044 1.85435 A22 1.91149 0.00015 -0.00006 0.00002 -0.00004 1.91145 A23 1.88502 0.00000 -0.00041 0.00150 0.00109 1.88611 A24 1.94635 -0.00036 -0.00092 0.00040 -0.00052 1.94582 A25 1.92129 0.00005 -0.00056 0.00121 0.00066 1.92194 A26 1.92596 0.00005 -0.00021 0.00061 0.00040 1.92636 A27 1.92957 -0.00025 0.00002 -0.00114 -0.00112 1.92845 A28 1.89666 -0.00001 0.00026 -0.00026 0.00000 1.89667 A29 1.89165 0.00011 0.00021 0.00004 0.00025 1.89190 A30 1.89796 0.00007 0.00030 -0.00049 -0.00019 1.89777 A31 1.91103 0.00008 0.00009 0.00027 0.00036 1.91138 A32 1.92918 -0.00010 -0.00020 -0.00018 -0.00039 1.92879 A33 1.92280 0.00006 -0.00039 0.00081 0.00042 1.92322 A34 1.89095 0.00001 0.00016 -0.00020 -0.00003 1.89092 A35 1.90883 0.00000 0.00020 0.00001 0.00021 1.90904 A36 1.90065 -0.00005 0.00015 -0.00073 -0.00058 1.90007 A37 1.98635 -0.00184 -0.00154 -0.00207 -0.00360 1.98274 A38 1.88872 -0.00041 -0.00185 0.00125 -0.00060 1.88812 A39 1.76896 -0.00037 -0.00260 0.00185 -0.00075 1.76821 D1 0.84366 -0.00039 -0.00338 0.00188 -0.00151 0.84215 D2 3.12207 0.00014 0.00110 -0.00050 0.00060 3.12266 D3 -1.09464 0.00026 -0.00066 0.00300 0.00234 -1.09231 D4 -1.26023 -0.00040 -0.00317 0.00154 -0.00164 -1.26187 D5 1.01817 0.00014 0.00131 -0.00084 0.00047 1.01864 D6 3.08464 0.00025 -0.00044 0.00266 0.00221 3.08686 D7 2.94689 -0.00040 -0.00334 0.00163 -0.00171 2.94518 D8 -1.05789 0.00013 0.00114 -0.00074 0.00040 -1.05749 D9 1.00858 0.00024 -0.00061 0.00275 0.00214 1.01072 D10 -1.28953 0.00013 -0.01152 -0.00975 -0.02126 -1.31079 D11 2.97577 0.00022 -0.01096 -0.01014 -0.02111 2.95467 D12 0.80322 -0.00026 -0.01413 -0.01105 -0.02519 0.77803 D13 2.72665 -0.00005 -0.01515 -0.00777 -0.02292 2.70373 D14 0.70877 0.00005 -0.01459 -0.00817 -0.02276 0.68601 D15 -1.46379 -0.00044 -0.01776 -0.00908 -0.02684 -1.49063 D16 0.71674 -0.00025 -0.01391 -0.01038 -0.02429 0.69245 D17 -1.30115 -0.00016 -0.01335 -0.01078 -0.02413 -1.32528 D18 2.80948 -0.00064 -0.01652 -0.01169 -0.02821 2.78128 D19 -1.13961 -0.00004 0.00199 -0.00402 -0.00203 -1.14164 D20 3.06172 -0.00004 0.00185 -0.00383 -0.00198 3.05975 D21 0.96034 0.00005 0.00204 -0.00333 -0.00128 0.95906 D22 1.13861 0.00003 0.00510 -0.00630 -0.00120 1.13741 D23 -0.94324 0.00003 0.00497 -0.00611 -0.00115 -0.94438 D24 -3.04463 0.00012 0.00516 -0.00561 -0.00045 -3.04507 D25 3.07887 -0.00005 0.00375 -0.00584 -0.00208 3.07678 D26 0.99702 -0.00005 0.00362 -0.00565 -0.00203 0.99499 D27 -1.10437 0.00004 0.00381 -0.00515 -0.00133 -1.10570 D28 -1.11399 0.00006 0.01228 0.02842 0.04070 -1.07329 D29 3.08665 0.00059 0.01362 0.02963 0.04324 3.12989 D30 1.00249 0.00002 0.01192 0.02989 0.04182 1.04431 D31 -0.97906 0.00009 0.01093 -0.00345 0.00748 -0.97158 D32 -3.10298 0.00015 0.01113 -0.00299 0.00814 -3.09484 D33 1.05701 0.00039 0.01150 -0.00261 0.00888 1.06589 D34 1.12344 -0.00013 0.00837 -0.00411 0.00426 1.12770 D35 -1.00049 -0.00006 0.00857 -0.00365 0.00492 -0.99557 D36 -3.12368 0.00018 0.00893 -0.00327 0.00566 -3.11802 D37 3.12823 -0.00010 0.00808 -0.00352 0.00456 3.13279 D38 1.00431 -0.00003 0.00828 -0.00306 0.00522 1.00953 D39 -1.11889 0.00020 0.00864 -0.00269 0.00596 -1.11293 D40 1.10125 -0.00016 -0.00022 -0.00033 -0.00054 1.10070 D41 -0.99215 -0.00021 -0.00005 -0.00117 -0.00122 -0.99337 D42 -3.09249 -0.00016 -0.00030 -0.00022 -0.00052 -3.09301 D43 -1.02780 0.00003 -0.00023 0.00046 0.00023 -1.02757 D44 -3.12120 -0.00002 -0.00006 -0.00038 -0.00045 -3.12165 D45 1.06165 0.00003 -0.00031 0.00057 0.00025 1.06190 D46 -3.11329 0.00016 0.00090 -0.00167 -0.00077 -3.11406 D47 1.07650 0.00012 0.00107 -0.00252 -0.00145 1.07505 D48 -1.02384 0.00017 0.00082 -0.00157 -0.00075 -1.02459 D49 -3.02004 -0.00031 -0.00138 -0.00566 -0.00705 -3.02709 D50 -0.96041 -0.00006 -0.00040 -0.00616 -0.00656 -0.96698 D51 1.14069 -0.00010 -0.00130 -0.00492 -0.00622 1.13447 D52 1.94291 -0.00013 0.03542 -0.07339 -0.03797 1.90494 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.125298 0.001800 NO RMS Displacement 0.023425 0.001200 NO Predicted change in Energy=-5.722888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.002793 -0.232671 2.147706 2 6 0 1.110156 0.589990 1.440660 3 1 0 0.289503 1.290262 1.589622 4 1 0 2.044485 1.109083 1.644105 5 6 0 1.106341 0.088987 0.008007 6 6 0 -0.036220 -0.883383 -0.295641 7 1 0 0.218098 -1.842154 0.159999 8 1 0 -0.091574 -1.050617 -1.373099 9 6 0 -1.419620 -0.514736 0.222362 10 1 0 -1.383505 -0.352221 1.304109 11 6 0 -2.436650 -1.596741 -0.094397 12 1 0 -2.168954 -2.523231 0.413630 13 1 0 -2.469459 -1.784224 -1.167858 14 1 0 -3.427484 -1.296921 0.238192 15 6 0 1.228200 1.218704 -0.997583 16 1 0 0.344385 1.849518 -0.943975 17 1 0 1.305682 0.822387 -2.009453 18 1 0 2.112073 1.816759 -0.785318 19 8 0 2.288610 -0.800445 -0.159003 20 8 0 3.419202 -0.201396 0.034944 21 8 0 -1.761763 0.721428 -0.399133 22 8 0 -2.981263 1.182762 0.171421 23 1 0 -2.675412 1.933940 0.688288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090051 0.000000 3 H 1.771881 1.089055 0.000000 4 H 1.771734 1.088034 1.765151 0.000000 5 C 2.166218 1.517734 2.147509 2.144185 0.000000 6 C 2.733664 2.549460 2.895694 3.473020 1.530735 7 H 2.675287 2.889841 3.443973 3.774660 2.131052 8 H 3.776604 3.471741 3.795082 4.281422 2.154332 9 C 3.107184 3.017356 2.836991 4.081442 2.605937 10 H 2.533844 2.669223 2.361826 3.741941 2.841457 11 C 4.326370 4.440498 4.313075 5.515836 3.924914 12 H 4.279447 4.636755 4.687184 5.697442 4.209010 13 H 5.045475 5.025425 4.966692 6.054259 4.204512 14 H 4.940266 5.059302 4.726083 6.140675 4.746503 15 C 3.471331 2.520763 2.753163 2.767102 1.517340 16 H 3.785169 2.803445 2.595168 3.183825 2.141569 17 H 4.299635 3.463455 3.768935 3.738517 2.155865 18 H 3.746104 2.731992 3.039622 2.531298 2.150827 19 O 2.701222 2.425074 3.380114 2.637630 1.488872 20 O 3.209950 2.816740 3.799617 2.489298 2.331175 21 O 3.878075 3.413215 2.913145 4.337352 2.965092 22 O 4.667104 4.324588 3.566618 5.237592 4.234567 23 H 4.511463 4.086905 3.165035 4.885837 4.262428 6 7 8 9 10 6 C 0.000000 7 H 1.091571 0.000000 8 H 1.091763 1.752945 0.000000 9 C 1.522505 2.109040 2.143915 0.000000 10 H 2.157894 2.468607 3.053569 1.094482 0.000000 11 C 2.512258 2.678177 2.726300 1.518362 2.147967 12 H 2.782215 2.495238 3.110707 2.152240 2.474503 13 H 2.737321 2.998254 2.496927 2.155568 3.056231 14 H 3.457840 3.686958 3.712845 2.154897 2.491282 15 C 2.551519 3.424785 2.651911 3.391759 3.819240 16 H 2.834422 3.855276 2.963949 3.172026 3.589866 17 H 2.765412 3.604045 2.421862 3.767780 4.426186 18 H 3.485070 4.227104 3.663794 4.350188 4.614027 19 O 2.330318 2.339645 2.683633 3.738721 3.978193 20 O 3.537561 3.599276 3.876765 4.852577 4.969861 21 O 2.358734 3.287010 2.622649 1.425278 2.048618 22 O 3.627724 4.402972 3.965329 2.307124 2.488371 23 H 3.983812 4.786479 4.453439 2.791078 2.697183 11 12 13 14 15 11 C 0.000000 12 H 1.090016 0.000000 13 H 1.090204 1.771310 0.000000 14 H 1.087317 1.765931 1.769817 0.000000 15 C 4.708886 5.247309 4.766472 5.434234 0.000000 16 H 4.509174 5.223112 4.601296 5.052187 1.087166 17 H 4.850224 5.397924 4.664161 5.652100 1.089473 18 H 5.728895 6.212904 5.839850 6.436557 1.088098 19 O 4.792321 4.813083 4.962341 5.751345 2.429948 20 O 6.021189 6.063152 6.215176 6.936757 2.807719 21 O 2.433567 3.369600 2.714786 2.693425 3.089548 22 O 2.844803 3.801697 3.295241 2.520396 4.368918 23 H 3.624268 4.494254 4.160822 3.347635 4.311835 16 17 18 19 20 16 H 0.000000 17 H 1.764748 0.000000 18 H 1.775096 1.771312 0.000000 19 O 3.379126 2.650263 2.696885 0.000000 20 O 3.823484 3.113624 2.540545 1.294108 0.000000 21 O 2.450572 3.465912 4.044193 4.333507 5.280382 22 O 3.570519 4.823275 5.221051 5.640377 6.549846 23 H 3.433742 4.935836 5.010515 5.730295 6.490828 21 22 23 21 O 0.000000 22 O 1.423215 0.000000 23 H 1.867465 0.961751 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.004400 0.177341 2.142218 2 6 0 -1.111171 -0.624886 1.411983 3 1 0 -0.291207 -1.329662 1.542334 4 1 0 -2.046157 -1.148890 1.599176 5 6 0 -1.104759 -0.083503 -0.005895 6 6 0 0.038909 0.896289 -0.280083 7 1 0 -0.215514 1.841944 0.202135 8 1 0 0.096080 1.093940 -1.352283 9 6 0 1.421247 0.512162 0.229438 10 1 0 1.383310 0.319095 1.306089 11 6 0 2.439476 1.602005 -0.054947 12 1 0 2.171571 2.513917 0.478701 13 1 0 2.474110 1.819798 -1.122613 14 1 0 3.429587 1.292200 0.270568 15 6 0 -1.225751 -1.184197 -1.043274 16 1 0 -0.342429 -1.816886 -1.006172 17 1 0 -1.301372 -0.759322 -2.043631 18 1 0 -2.110345 -1.787415 -0.849423 19 8 0 -2.286188 0.811117 -0.149496 20 8 0 -3.417473 0.207595 0.025630 21 8 0 1.763579 -0.706135 -0.426289 22 8 0 2.981874 -1.184287 0.132879 23 1 0 2.674719 -1.949595 0.627779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5305513 0.7090020 0.6429582 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.5536555658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.5379378774 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001701 -0.000618 -0.000155 Ang= -0.21 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) = -537.184883645 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0058 = 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 0.000026219 -0.000090575 -0.000012001 2 6 -0.000027277 0.000112357 -0.000073280 3 1 -0.000056038 0.000048463 -0.000055964 4 1 -0.000002746 -0.000031329 -0.000012570 5 6 -0.000147806 0.000256976 0.000491588 6 6 0.000050985 -0.000020735 -0.000200540 7 1 -0.000000447 -0.000038548 0.000049772 8 1 -0.000014668 -0.000001870 -0.000017599 9 6 0.000013880 -0.000652919 0.000053217 10 1 0.000065237 -0.000001758 0.000076123 11 6 0.000055689 0.000030117 0.000033166 12 1 0.000065667 -0.000027613 0.000032761 13 1 0.000025224 0.000022509 -0.000038397 14 1 -0.000023821 0.000085806 0.000010293 15 6 0.000155724 -0.000194420 0.000085715 16 1 -0.000058584 -0.000012633 0.000060433 17 1 0.000049691 -0.000096668 -0.000039937 18 1 0.000166944 0.000041638 0.000055432 19 8 -0.001349048 -0.000994864 -0.000345972 20 8 0.001242740 0.001011106 0.000013393 21 8 0.000253095 0.000196768 -0.000294097 22 8 -0.000567719 -0.000106791 -0.000145588 23 1 0.000077060 0.000464982 0.000274052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349048 RMS 0.000326078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555890 RMS 0.000207454 Search for a local minimum. Step number 5 out of a maximum of 123 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= -4.39D-05 DEPred=-5.72D-05 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.0492D-01 3.3674D-01 Trust test= 7.67D-01 RLast= 1.12D-01 DXMaxT set to 4.79D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00207 0.00311 0.00396 0.00406 0.00423 Eigenvalues --- 0.00434 0.00622 0.01177 0.03214 0.03821 Eigenvalues --- 0.04420 0.04753 0.05004 0.05592 0.05640 Eigenvalues --- 0.05686 0.05693 0.05778 0.05790 0.06350 Eigenvalues --- 0.07394 0.08072 0.09045 0.12767 0.14807 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16081 0.16128 0.16491 Eigenvalues --- 0.17029 0.17654 0.20079 0.22228 0.24525 Eigenvalues --- 0.26049 0.28461 0.29402 0.29676 0.30158 Eigenvalues --- 0.30653 0.33285 0.33816 0.33983 0.34048 Eigenvalues --- 0.34093 0.34129 0.34177 0.34222 0.34283 Eigenvalues --- 0.34348 0.34426 0.34563 0.35171 0.38553 Eigenvalues --- 0.40651 0.51633 0.61133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.15030045D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70954 0.18822 0.10225 Iteration 1 RMS(Cart)= 0.00834353 RMS(Int)= 0.00013163 Iteration 2 RMS(Cart)= 0.00014860 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00006 -0.00032 0.00081 0.00049 2.06039 R2 2.05802 0.00007 -0.00032 0.00083 0.00051 2.05853 R3 2.05609 -0.00002 -0.00037 0.00079 0.00042 2.05651 R4 2.86810 -0.00013 -0.00066 0.00091 0.00025 2.86835 R5 2.89267 0.00007 -0.00008 0.00018 0.00010 2.89277 R6 2.86736 -0.00027 -0.00081 0.00107 0.00026 2.86762 R7 2.81356 -0.00006 0.00047 -0.00093 -0.00046 2.81310 R8 2.06277 0.00005 -0.00031 0.00079 0.00048 2.06325 R9 2.06313 0.00002 -0.00036 0.00080 0.00044 2.06357 R10 2.87712 0.00004 -0.00010 0.00049 0.00040 2.87751 R11 2.06827 0.00008 -0.00061 0.00142 0.00081 2.06908 R12 2.86929 -0.00017 -0.00058 0.00073 0.00015 2.86944 R13 2.69339 0.00061 -0.00026 0.00168 0.00142 2.69481 R14 2.05983 0.00006 -0.00035 0.00087 0.00052 2.06035 R15 2.06019 0.00003 -0.00036 0.00082 0.00046 2.06065 R16 2.05473 0.00005 -0.00032 0.00079 0.00047 2.05520 R17 2.05445 0.00004 -0.00034 0.00071 0.00037 2.05482 R18 2.05881 0.00008 -0.00033 0.00085 0.00052 2.05933 R19 2.05621 0.00017 -0.00032 0.00099 0.00067 2.05688 R20 2.44551 0.00156 -0.00028 0.00254 0.00226 2.44777 R21 2.68949 0.00059 0.00102 -0.00041 0.00061 2.69010 R22 1.81745 0.00054 -0.00077 0.00235 0.00158 1.81903 A1 1.89899 0.00008 0.00003 0.00031 0.00035 1.89934 A2 1.90007 0.00003 0.00014 -0.00022 -0.00008 1.89999 A3 1.94218 -0.00008 -0.00021 0.00000 -0.00020 1.94197 A4 1.89098 0.00004 0.00001 0.00024 0.00024 1.89123 A5 1.91716 -0.00006 -0.00001 -0.00020 -0.00021 1.91695 A6 1.91362 0.00000 0.00003 -0.00012 -0.00009 1.91353 A7 1.98102 -0.00003 0.00024 0.00006 0.00030 1.98132 A8 1.96017 -0.00002 0.00003 0.00017 0.00019 1.96036 A9 1.87663 0.00019 0.00001 0.00065 0.00066 1.87728 A10 1.98388 0.00010 0.00024 0.00052 0.00075 1.98463 A11 1.76295 0.00003 0.00021 -0.00090 -0.00069 1.76227 A12 1.88248 -0.00028 -0.00081 -0.00063 -0.00145 1.88104 A13 1.87679 0.00001 -0.00018 -0.00007 -0.00026 1.87654 A14 1.90807 0.00003 -0.00004 0.00040 0.00036 1.90843 A15 2.04532 -0.00004 0.00057 -0.00104 -0.00048 2.04485 A16 1.86420 0.00000 0.00002 0.00008 0.00009 1.86430 A17 1.85704 0.00001 0.00016 -0.00093 -0.00077 1.85627 A18 1.90371 -0.00001 -0.00054 0.00158 0.00104 1.90474 A19 1.92010 -0.00002 0.00015 -0.00051 -0.00035 1.91974 A20 1.94453 0.00002 0.00006 -0.00028 -0.00022 1.94432 A21 1.85435 -0.00004 0.00031 -0.00037 -0.00006 1.85429 A22 1.91145 0.00000 -0.00001 0.00007 0.00007 1.91152 A23 1.88611 0.00002 -0.00043 0.00110 0.00067 1.88678 A24 1.94582 0.00001 -0.00010 0.00000 -0.00009 1.94573 A25 1.92194 -0.00005 -0.00034 0.00049 0.00015 1.92209 A26 1.92636 -0.00003 -0.00017 0.00018 0.00001 1.92637 A27 1.92845 -0.00008 0.00033 -0.00107 -0.00074 1.92770 A28 1.89667 0.00004 0.00007 0.00007 0.00014 1.89681 A29 1.89190 0.00008 -0.00002 0.00046 0.00044 1.89234 A30 1.89777 0.00005 0.00013 -0.00011 0.00002 1.89779 A31 1.91138 -0.00007 -0.00008 0.00004 -0.00004 1.91134 A32 1.92879 -0.00008 0.00006 -0.00054 -0.00048 1.92831 A33 1.92322 -0.00005 -0.00023 0.00019 -0.00004 1.92318 A34 1.89092 0.00009 0.00005 0.00035 0.00040 1.89133 A35 1.90904 0.00007 -0.00001 0.00041 0.00040 1.90944 A36 1.90007 0.00004 0.00021 -0.00043 -0.00022 1.89984 A37 1.98274 -0.00065 0.00063 -0.00353 -0.00289 1.97985 A38 1.88812 0.00049 -0.00032 0.00150 0.00118 1.88929 A39 1.76821 0.00017 -0.00048 0.00110 0.00062 1.76883 D1 0.84215 0.00002 -0.00047 0.00000 -0.00047 0.84168 D2 3.12266 0.00012 0.00012 0.00094 0.00106 3.12373 D3 -1.09231 -0.00011 -0.00086 0.00067 -0.00018 -1.09249 D4 -1.26187 0.00001 -0.00037 -0.00026 -0.00064 -1.26251 D5 1.01864 0.00011 0.00021 0.00068 0.00090 1.01954 D6 3.08686 -0.00012 -0.00076 0.00041 -0.00035 3.08651 D7 2.94518 0.00000 -0.00040 -0.00035 -0.00075 2.94443 D8 -1.05749 0.00010 0.00019 0.00059 0.00078 -1.05672 D9 1.01072 -0.00013 -0.00079 0.00032 -0.00047 1.01026 D10 -1.31079 -0.00004 0.00309 -0.00881 -0.00572 -1.31651 D11 2.95467 -0.00006 0.00319 -0.00907 -0.00588 2.94879 D12 0.77803 -0.00005 0.00353 -0.01076 -0.00724 0.77080 D13 2.70373 -0.00008 0.00260 -0.00959 -0.00699 2.69674 D14 0.68601 -0.00010 0.00270 -0.00984 -0.00714 0.67886 D15 -1.49063 -0.00009 0.00303 -0.01154 -0.00851 -1.49913 D16 0.69245 0.00019 0.00333 -0.00854 -0.00522 0.68723 D17 -1.32528 0.00017 0.00343 -0.00880 -0.00537 -1.33065 D18 2.78128 0.00018 0.00376 -0.01050 -0.00673 2.77454 D19 -1.14164 0.00001 0.00112 -0.00265 -0.00153 -1.14317 D20 3.05975 -0.00001 0.00107 -0.00277 -0.00170 3.05805 D21 0.95906 0.00002 0.00092 -0.00201 -0.00109 0.95797 D22 1.13741 0.00004 0.00172 -0.00194 -0.00022 1.13719 D23 -0.94438 0.00002 0.00167 -0.00206 -0.00040 -0.94478 D24 -3.04507 0.00005 0.00151 -0.00130 0.00022 -3.04486 D25 3.07678 -0.00004 0.00161 -0.00314 -0.00152 3.07526 D26 0.99499 -0.00006 0.00156 -0.00326 -0.00170 0.99329 D27 -1.10570 -0.00003 0.00141 -0.00249 -0.00109 -1.10679 D28 -1.07329 -0.00017 -0.00853 -0.03081 -0.03934 -1.11263 D29 3.12989 -0.00022 -0.00891 -0.03071 -0.03962 3.09027 D30 1.04431 -0.00023 -0.00895 -0.03060 -0.03955 1.00475 D31 -0.97158 0.00001 0.00076 0.00250 0.00326 -0.96832 D32 -3.09484 0.00001 0.00062 0.00294 0.00356 -3.09128 D33 1.06589 0.00000 0.00050 0.00334 0.00384 1.06973 D34 1.12770 0.00000 0.00101 0.00103 0.00203 1.12973 D35 -0.99557 0.00000 0.00087 0.00147 0.00233 -0.99323 D36 -3.11802 0.00000 0.00075 0.00186 0.00261 -3.11541 D37 3.13279 0.00001 0.00084 0.00140 0.00224 3.13503 D38 1.00953 0.00000 0.00070 0.00184 0.00254 1.01207 D39 -1.11293 0.00000 0.00059 0.00223 0.00282 -1.11011 D40 1.10070 0.00000 0.00010 -0.00012 -0.00002 1.10068 D41 -0.99337 0.00000 0.00034 -0.00063 -0.00029 -0.99367 D42 -3.09301 0.00002 0.00007 0.00008 0.00015 -3.09286 D43 -1.02757 0.00001 -0.00013 0.00065 0.00053 -1.02704 D44 -3.12165 0.00001 0.00011 0.00014 0.00025 -3.12140 D45 1.06190 0.00003 -0.00016 0.00085 0.00070 1.06260 D46 -3.11406 -0.00002 0.00047 -0.00076 -0.00030 -3.11436 D47 1.07505 -0.00002 0.00071 -0.00128 -0.00057 1.07447 D48 -1.02459 -0.00001 0.00044 -0.00056 -0.00013 -1.02472 D49 -3.02709 -0.00001 0.00168 -0.00585 -0.00417 -3.03126 D50 -0.96698 -0.00005 0.00180 -0.00608 -0.00428 -0.97126 D51 1.13447 -0.00002 0.00146 -0.00527 -0.00381 1.13065 D52 1.90494 0.00009 0.02052 -0.02761 -0.00709 1.89785 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.061861 0.001800 NO RMS Displacement 0.008358 0.001200 NO Predicted change in Energy=-1.722034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.992545 -0.229909 2.150667 2 6 0 1.104916 0.591779 1.442871 3 1 0 0.285063 1.294423 1.586974 4 1 0 2.039875 1.108879 1.649666 5 6 0 1.106214 0.088592 0.010837 6 6 0 -0.036742 -0.882198 -0.296622 7 1 0 0.216908 -1.842584 0.156594 8 1 0 -0.091731 -1.046371 -1.374805 9 6 0 -1.419868 -0.514570 0.223444 10 1 0 -1.382159 -0.353172 1.305737 11 6 0 -2.436579 -1.597066 -0.093039 12 1 0 -2.167727 -2.524091 0.413988 13 1 0 -2.470713 -1.783547 -1.166882 14 1 0 -3.427188 -1.297352 0.241129 15 6 0 1.236540 1.216296 -0.996158 16 1 0 0.353694 1.849306 -0.948814 17 1 0 1.319187 0.817367 -2.006888 18 1 0 2.121068 1.812624 -0.779974 19 8 0 2.286866 -0.803596 -0.150656 20 8 0 3.418876 -0.192857 0.002209 21 8 0 -1.763649 0.722360 -0.397346 22 8 0 -2.985795 1.181429 0.170174 23 1 0 -2.681975 1.929340 0.694482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090309 0.000000 3 H 1.772531 1.089327 0.000000 4 H 1.772076 1.088257 1.765706 0.000000 5 C 2.166387 1.517867 2.147679 2.144404 0.000000 6 C 2.733886 2.549868 2.896407 3.473436 1.530788 7 H 2.679302 2.892955 3.448398 3.776719 2.131092 8 H 3.777726 3.472002 3.793867 4.282087 2.154813 9 C 3.100799 3.014223 2.835218 4.079156 2.605781 10 H 2.523553 2.664072 2.360783 3.737137 2.839704 11 C 4.319980 4.437595 4.311669 5.513420 3.924744 12 H 4.273949 4.634375 4.687550 5.694671 4.208008 13 H 5.041238 5.023754 4.965071 6.053468 4.205512 14 H 4.931511 5.054994 4.723283 6.136994 4.746114 15 C 3.471822 2.521152 2.753903 2.767177 1.517478 16 H 3.786561 2.804615 2.596695 3.184892 2.141805 17 H 4.299854 3.463761 3.769992 3.738283 2.155849 18 H 3.746220 2.732045 3.040048 2.530811 2.151185 19 O 2.701938 2.425573 3.380570 2.638128 1.488630 20 O 3.241038 2.836472 3.813695 2.512027 2.329742 21 O 3.872440 3.410588 2.908953 4.336640 2.967219 22 O 4.662768 4.324506 3.566315 5.239419 4.238421 23 H 4.503879 4.085302 3.162748 4.886859 4.266860 6 7 8 9 10 6 C 0.000000 7 H 1.091826 0.000000 8 H 1.091996 1.753396 0.000000 9 C 1.522714 2.108821 2.145032 0.000000 10 H 2.158141 2.468986 3.054674 1.094910 0.000000 11 C 2.512310 2.676488 2.728461 1.518440 2.148406 12 H 2.782423 2.493428 3.113390 2.152621 2.474919 13 H 2.737517 2.996395 2.499243 2.155826 3.056921 14 H 3.457839 3.685628 3.714768 2.154621 2.491387 15 C 2.552307 3.424213 2.650913 3.397032 3.823550 16 H 2.835297 3.856253 2.960544 3.179248 3.598207 17 H 2.766238 3.601530 2.421516 3.775031 4.431808 18 H 3.485949 4.226527 3.663899 4.354412 4.616651 19 O 2.329515 2.336371 2.686114 3.736759 3.973123 20 O 3.536352 3.605279 3.866396 4.854471 4.977432 21 O 2.359441 3.287612 2.622813 1.426030 2.050072 22 O 3.629513 4.404786 3.965559 2.308977 2.493221 23 H 3.985510 4.787510 4.454904 2.790607 2.696853 11 12 13 14 15 11 C 0.000000 12 H 1.090292 0.000000 13 H 1.090449 1.771823 0.000000 14 H 1.087566 1.766638 1.770233 0.000000 15 C 4.714067 5.250528 4.771995 5.440557 0.000000 16 H 4.516132 5.228900 4.606783 5.060878 1.087364 17 H 4.857786 5.402273 4.672656 5.661598 1.089748 18 H 5.733237 6.215015 5.845220 6.441874 1.088454 19 O 4.789974 4.808568 4.962619 5.748713 2.428584 20 O 6.022229 6.067483 6.211629 6.938702 2.782991 21 O 2.434168 3.370607 2.715087 2.693371 3.098981 22 O 2.844459 3.802573 3.293040 2.518773 4.380600 23 H 3.621595 4.491791 4.158707 3.342517 4.326829 16 17 18 19 20 16 H 0.000000 17 H 1.765388 0.000000 18 H 1.775799 1.771685 0.000000 19 O 3.378180 2.647551 2.695949 0.000000 20 O 3.803974 3.076641 2.513578 1.295305 0.000000 21 O 2.461151 3.479013 4.052913 4.335444 5.277863 22 O 3.584742 4.837872 5.232708 5.643067 6.552609 23 H 3.452841 4.954107 5.025620 5.733461 6.496410 21 22 23 21 O 0.000000 22 O 1.423539 0.000000 23 H 1.868746 0.962589 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -0.988218 0.172001 2.149945 2 6 0 -1.102764 -0.627920 1.417976 3 1 0 -0.283744 -1.335737 1.539773 4 1 0 -2.038194 -1.149661 1.610488 5 6 0 -1.105292 -0.081992 0.001687 6 6 0 0.038661 0.895959 -0.278128 7 1 0 -0.212959 1.842675 0.204057 8 1 0 0.092410 1.092330 -1.350976 9 6 0 1.421960 0.510925 0.228715 10 1 0 1.385501 0.317181 1.305731 11 6 0 2.439820 1.600982 -0.056589 12 1 0 2.173021 2.512760 0.478403 13 1 0 2.472752 1.819550 -1.124401 14 1 0 3.430446 1.289969 0.267033 15 6 0 -1.238652 -1.178788 -1.038502 16 1 0 -0.356669 -1.814189 -1.011422 17 1 0 -1.322103 -0.749596 -2.036691 18 1 0 -2.123754 -1.780075 -0.839054 19 8 0 -2.284857 0.816318 -0.131293 20 8 0 -3.417549 0.202879 0.004782 21 8 0 1.763077 -0.707310 -0.429391 22 8 0 2.985327 -1.184937 0.122368 23 1 0 2.681132 -1.947810 0.624432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5315275 0.7084839 0.6425861 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4354191745 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.4197034433 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000910 -0.000769 0.000194 Ang= -0.14 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) = -537.184886492 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0058 = 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 0.000042310 0.000073387 -0.000089255 2 6 0.000180566 -0.000087889 -0.000046141 3 1 0.000120460 -0.000046289 -0.000041930 4 1 -0.000034167 -0.000031690 -0.000050300 5 6 -0.000100480 0.000178255 -0.000286158 6 6 -0.000151141 0.000085111 -0.000007792 7 1 0.000004011 0.000083808 -0.000017610 8 1 -0.000056227 0.000055548 0.000177767 9 6 -0.000128663 -0.000528839 -0.000046055 10 1 -0.000012767 0.000009538 -0.000204264 11 6 -0.000062194 0.000060839 0.000034677 12 1 0.000009169 0.000142502 -0.000044022 13 1 0.000033755 0.000043231 0.000124929 14 1 0.000102814 -0.000038800 -0.000054863 15 6 -0.000159256 0.000081873 0.000115762 16 1 -0.000046342 -0.000095439 0.000051763 17 1 0.000015118 -0.000015420 0.000124015 18 1 -0.000225884 -0.000105932 -0.000052097 19 8 -0.000284347 -0.000083458 0.000050963 20 8 0.000602987 0.000050452 0.000270273 21 8 0.000341583 0.000027158 -0.000088917 22 8 -0.000072055 0.000312759 0.000273679 23 1 -0.000119252 -0.000170702 -0.000194424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602987 RMS 0.000158761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000582730 RMS 0.000150830 Search for a local minimum. Step number 6 out of a maximum of 123 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= -2.85D-06 DEPred=-1.72D-05 R= 1.65D-01 Trust test= 1.65D-01 RLast= 7.28D-02 DXMaxT set to 4.79D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00271 0.00357 0.00392 0.00401 0.00427 Eigenvalues --- 0.00477 0.00759 0.01155 0.03233 0.03859 Eigenvalues --- 0.04483 0.04759 0.04991 0.05584 0.05640 Eigenvalues --- 0.05692 0.05694 0.05779 0.05793 0.06415 Eigenvalues --- 0.07441 0.08273 0.09039 0.12661 0.14340 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16118 0.16192 0.16793 Eigenvalues --- 0.17139 0.18345 0.20166 0.21952 0.25146 Eigenvalues --- 0.26646 0.28459 0.29673 0.29758 0.30709 Eigenvalues --- 0.31072 0.32982 0.33818 0.33987 0.34067 Eigenvalues --- 0.34098 0.34129 0.34180 0.34225 0.34322 Eigenvalues --- 0.34424 0.34517 0.34854 0.35398 0.38126 Eigenvalues --- 0.40529 0.49804 0.59253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.61015128D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49303 0.39304 0.07785 0.03608 Iteration 1 RMS(Cart)= 0.00780651 RMS(Int)= 0.00004927 Iteration 2 RMS(Cart)= 0.00005846 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 -0.00012 -0.00037 0.00019 -0.00018 2.06021 R2 2.05853 -0.00013 -0.00038 0.00021 -0.00017 2.05836 R3 2.05651 -0.00005 -0.00036 0.00022 -0.00014 2.05637 R4 2.86835 -0.00025 -0.00037 -0.00027 -0.00065 2.86771 R5 2.89277 0.00004 -0.00007 0.00008 0.00001 2.89278 R6 2.86762 -0.00029 -0.00044 -0.00033 -0.00077 2.86685 R7 2.81310 0.00024 0.00040 0.00023 0.00064 2.81374 R8 2.06325 -0.00008 -0.00036 0.00024 -0.00012 2.06313 R9 2.06357 -0.00018 -0.00036 0.00007 -0.00029 2.06329 R10 2.87751 -0.00019 -0.00024 0.00006 -0.00019 2.87733 R11 2.06908 -0.00020 -0.00064 0.00026 -0.00038 2.06870 R12 2.86944 -0.00022 -0.00029 -0.00027 -0.00056 2.86888 R13 2.69481 0.00011 -0.00083 0.00119 0.00036 2.69517 R14 2.06035 -0.00014 -0.00040 0.00019 -0.00021 2.06015 R15 2.06065 -0.00013 -0.00037 0.00015 -0.00022 2.06043 R16 2.05520 -0.00012 -0.00036 0.00018 -0.00018 2.05502 R17 2.05482 -0.00001 -0.00032 0.00023 -0.00009 2.05473 R18 2.05933 -0.00011 -0.00039 0.00023 -0.00016 2.05916 R19 2.05688 -0.00025 -0.00046 0.00017 -0.00029 2.05659 R20 2.44777 0.00058 -0.00127 0.00216 0.00090 2.44867 R21 2.69010 0.00024 0.00005 0.00122 0.00128 2.69137 R22 1.81903 -0.00028 -0.00110 0.00088 -0.00022 1.81881 A1 1.89934 0.00004 -0.00016 0.00046 0.00030 1.89964 A2 1.89999 0.00002 0.00009 -0.00002 0.00007 1.90006 A3 1.94197 -0.00001 0.00003 -0.00018 -0.00016 1.94182 A4 1.89123 0.00001 -0.00012 0.00016 0.00004 1.89127 A5 1.91695 0.00000 0.00010 -0.00011 0.00000 1.91695 A6 1.91353 -0.00007 0.00006 -0.00030 -0.00024 1.91329 A7 1.98132 0.00031 -0.00006 0.00067 0.00061 1.98193 A8 1.96036 0.00000 -0.00010 -0.00004 -0.00014 1.96022 A9 1.87728 -0.00035 -0.00032 -0.00060 -0.00092 1.87637 A10 1.98463 -0.00038 -0.00032 -0.00020 -0.00051 1.98412 A11 1.76227 0.00008 0.00045 -0.00006 0.00039 1.76266 A12 1.88104 0.00034 0.00043 0.00017 0.00059 1.88163 A13 1.87654 0.00000 0.00007 0.00019 0.00027 1.87681 A14 1.90843 0.00002 -0.00020 -0.00007 -0.00028 1.90815 A15 2.04485 -0.00001 0.00045 -0.00036 0.00009 2.04494 A16 1.86430 0.00001 -0.00004 0.00025 0.00021 1.86451 A17 1.85627 0.00009 0.00047 0.00008 0.00055 1.85682 A18 1.90474 -0.00010 -0.00075 -0.00003 -0.00078 1.90397 A19 1.91974 0.00001 0.00024 -0.00010 0.00013 1.91988 A20 1.94432 0.00018 0.00014 0.00023 0.00037 1.94468 A21 1.85429 -0.00027 0.00013 -0.00079 -0.00066 1.85363 A22 1.91152 -0.00006 -0.00004 0.00031 0.00027 1.91180 A23 1.88678 0.00002 -0.00050 0.00021 -0.00029 1.88649 A24 1.94573 0.00011 0.00002 0.00012 0.00014 1.94587 A25 1.92209 -0.00008 -0.00020 -0.00016 -0.00036 1.92173 A26 1.92637 -0.00005 -0.00007 -0.00014 -0.00020 1.92617 A27 1.92770 0.00004 0.00050 -0.00037 0.00013 1.92784 A28 1.89681 0.00005 -0.00005 0.00018 0.00013 1.89694 A29 1.89234 0.00002 -0.00023 0.00042 0.00018 1.89252 A30 1.89779 0.00001 0.00004 0.00009 0.00013 1.89792 A31 1.91134 -0.00016 -0.00001 -0.00048 -0.00049 1.91084 A32 1.92831 -0.00007 0.00027 -0.00052 -0.00025 1.92806 A33 1.92318 0.00008 -0.00006 0.00019 0.00013 1.92331 A34 1.89133 0.00008 -0.00019 0.00040 0.00022 1.89154 A35 1.90944 0.00005 -0.00021 0.00043 0.00022 1.90967 A36 1.89984 0.00002 0.00019 0.00000 0.00019 1.90003 A37 1.97985 0.00050 0.00173 -0.00137 0.00037 1.98021 A38 1.88929 0.00017 -0.00070 0.00082 0.00011 1.88941 A39 1.76883 0.00005 -0.00047 0.00016 -0.00031 1.76851 D1 0.84168 0.00012 0.00009 -0.00022 -0.00013 0.84155 D2 3.12373 -0.00013 -0.00050 0.00007 -0.00043 3.12330 D3 -1.09249 0.00007 -0.00024 -0.00013 -0.00037 -1.09286 D4 -1.26251 0.00008 0.00021 -0.00061 -0.00040 -1.26291 D5 1.01954 -0.00018 -0.00038 -0.00032 -0.00070 1.01883 D6 3.08651 0.00002 -0.00012 -0.00052 -0.00064 3.08587 D7 2.94443 0.00010 0.00026 -0.00056 -0.00030 2.94412 D8 -1.05672 -0.00015 -0.00033 -0.00027 -0.00060 -1.05732 D9 1.01026 0.00005 -0.00007 -0.00048 -0.00054 1.00971 D10 -1.31651 0.00008 0.00423 0.00358 0.00781 -1.30871 D11 2.94879 0.00005 0.00435 0.00321 0.00756 2.95635 D12 0.77080 0.00018 0.00520 0.00359 0.00879 0.77959 D13 2.69674 0.00014 0.00472 0.00319 0.00792 2.70466 D14 0.67886 0.00011 0.00484 0.00283 0.00767 0.68653 D15 -1.49913 0.00024 0.00569 0.00321 0.00890 -1.49023 D16 0.68723 -0.00015 0.00410 0.00311 0.00721 0.69444 D17 -1.33065 -0.00018 0.00421 0.00275 0.00696 -1.32369 D18 2.77454 -0.00005 0.00506 0.00313 0.00820 2.78274 D19 -1.14317 -0.00014 0.00119 -0.00292 -0.00172 -1.14489 D20 3.05805 -0.00010 0.00126 -0.00279 -0.00152 3.05652 D21 0.95797 -0.00013 0.00089 -0.00257 -0.00168 0.95629 D22 1.13719 -0.00004 0.00073 -0.00218 -0.00145 1.13574 D23 -0.94478 0.00000 0.00080 -0.00205 -0.00125 -0.94603 D24 -3.04486 -0.00003 0.00043 -0.00184 -0.00141 -3.04626 D25 3.07526 0.00007 0.00137 -0.00226 -0.00089 3.07437 D26 0.99329 0.00011 0.00144 -0.00213 -0.00069 0.99260 D27 -1.10679 0.00008 0.00106 -0.00191 -0.00085 -1.10763 D28 -1.11263 0.00026 0.01647 0.00306 0.01953 -1.09309 D29 3.09027 0.00001 0.01645 0.00259 0.01903 3.10930 D30 1.00475 0.00026 0.01642 0.00277 0.01918 1.02394 D31 -0.96832 -0.00001 -0.00147 -0.00002 -0.00149 -0.96981 D32 -3.09128 -0.00006 -0.00168 -0.00050 -0.00217 -3.09345 D33 1.06973 -0.00013 -0.00187 -0.00027 -0.00213 1.06759 D34 1.12973 0.00005 -0.00072 0.00006 -0.00066 1.12907 D35 -0.99323 0.00000 -0.00093 -0.00041 -0.00135 -0.99458 D36 -3.11541 -0.00007 -0.00112 -0.00018 -0.00131 -3.11672 D37 3.13503 0.00006 -0.00089 0.00038 -0.00051 3.13452 D38 1.01207 0.00001 -0.00110 -0.00009 -0.00119 1.01088 D39 -1.11011 -0.00006 -0.00129 0.00014 -0.00115 -1.11126 D40 1.10068 0.00007 0.00005 0.00077 0.00082 1.10151 D41 -0.99367 0.00009 0.00028 0.00074 0.00102 -0.99265 D42 -3.09286 0.00008 -0.00005 0.00095 0.00091 -3.09195 D43 -1.02704 -0.00002 -0.00031 0.00054 0.00023 -1.02682 D44 -3.12140 0.00000 -0.00008 0.00050 0.00042 -3.12097 D45 1.06260 -0.00001 -0.00041 0.00072 0.00031 1.06291 D46 -3.11436 -0.00007 0.00032 0.00000 0.00033 -3.11404 D47 1.07447 -0.00005 0.00056 -0.00004 0.00052 1.07499 D48 -1.02472 -0.00006 0.00023 0.00018 0.00041 -1.02431 D49 -3.03126 0.00010 0.00279 -0.00201 0.00078 -3.03048 D50 -0.97126 -0.00002 0.00288 -0.00244 0.00044 -0.97082 D51 1.13065 -0.00001 0.00252 -0.00185 0.00067 1.13132 D52 1.89785 0.00011 0.01127 0.00919 0.02046 1.91831 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.039860 0.001800 NO RMS Displacement 0.007804 0.001200 NO Predicted change in Energy=-1.074653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.004518 -0.236892 2.149417 2 6 0 1.111656 0.587080 1.443612 3 1 0 0.291576 1.287990 1.594030 4 1 0 2.046877 1.105014 1.646721 5 6 0 1.106208 0.088157 0.010459 6 6 0 -0.036247 -0.883999 -0.294556 7 1 0 0.217595 -1.843145 0.161017 8 1 0 -0.091021 -1.050568 -1.372230 9 6 0 -1.419798 -0.515214 0.223268 10 1 0 -1.383385 -0.351723 1.305088 11 6 0 -2.436703 -1.597251 -0.092744 12 1 0 -2.169198 -2.523247 0.416637 13 1 0 -2.468903 -1.785758 -1.166176 14 1 0 -3.427591 -1.296163 0.239033 15 6 0 1.228538 1.218889 -0.993526 16 1 0 0.343637 1.848469 -0.940276 17 1 0 1.308055 0.822939 -2.005584 18 1 0 2.111844 1.817509 -0.779474 19 8 0 2.288466 -0.801026 -0.158789 20 8 0 3.419864 -0.193137 0.012826 21 8 0 -1.761604 0.721159 -0.400159 22 8 0 -2.984283 1.183056 0.165607 23 1 0 -2.682478 1.942941 0.673390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090216 0.000000 3 H 1.772571 1.089235 0.000000 4 H 1.771984 1.088185 1.765599 0.000000 5 C 2.165904 1.517524 2.147306 2.143877 0.000000 6 C 2.734035 2.550095 2.896854 3.473347 1.530792 7 H 2.674515 2.889704 3.444272 3.774285 2.131250 8 H 3.776807 3.472360 3.796569 4.281495 2.154502 9 C 3.108830 3.018700 2.838897 4.082792 2.605772 10 H 2.535382 2.669414 2.361703 3.742392 2.840358 11 C 4.326646 4.441007 4.314317 5.516381 3.924725 12 H 4.278133 4.636035 4.686917 5.696725 4.208645 13 H 5.045473 5.026107 4.968592 6.054851 4.204455 14 H 4.941176 5.059879 4.727163 6.141420 4.745937 15 C 3.470962 2.520413 2.752839 2.766505 1.517072 16 H 3.785724 2.804261 2.596066 3.185327 2.141054 17 H 4.298769 3.462824 3.769181 3.736944 2.155244 18 H 3.745015 2.730649 3.037645 2.529484 2.150804 19 O 2.700849 2.424749 3.379931 2.636517 1.488967 20 O 3.225033 2.825547 3.805277 2.497980 2.330695 21 O 3.881963 3.416590 2.917813 4.340690 2.965408 22 O 4.675713 4.331882 3.575284 5.245223 4.237333 23 H 4.530372 4.102079 3.181436 4.900642 4.270110 6 7 8 9 10 6 C 0.000000 7 H 1.091761 0.000000 8 H 1.091845 1.753359 0.000000 9 C 1.522616 2.109107 2.144263 0.000000 10 H 2.157999 2.469084 3.053951 1.094710 0.000000 11 C 2.512299 2.677715 2.727301 1.518145 2.148197 12 H 2.782519 2.494928 3.112499 2.152020 2.474341 13 H 2.736915 2.996999 2.497456 2.155332 3.056460 14 H 3.457718 3.686822 3.713379 2.154382 2.491429 15 C 2.551545 3.425059 2.652374 3.391369 3.817407 16 H 2.833311 3.854445 2.963094 3.170258 3.586797 17 H 2.765575 3.604340 2.422515 3.768238 4.425408 18 H 3.485339 4.227657 3.664674 4.349665 4.611681 19 O 2.330152 2.340255 2.682660 3.738833 3.978354 20 O 3.537864 3.605415 3.870385 4.854931 4.976575 21 O 2.358928 3.287522 2.621981 1.426222 2.049876 22 O 3.629791 4.405671 3.965474 2.309775 2.493359 23 H 3.991372 4.796602 4.456602 2.799910 2.711488 11 12 13 14 15 11 C 0.000000 12 H 1.090182 0.000000 13 H 1.090334 1.771725 0.000000 14 H 1.087469 1.766588 1.770141 0.000000 15 C 4.709145 5.247548 4.767472 5.433620 0.000000 16 H 4.507947 5.221826 4.600980 5.049915 1.087316 17 H 4.851751 5.399575 4.666403 5.652897 1.089661 18 H 5.729002 6.212904 5.840917 6.435655 1.088298 19 O 4.792239 4.813308 4.961560 5.751237 2.429051 20 O 6.023459 6.068781 6.213217 6.939415 2.794364 21 O 2.434191 3.370380 2.715085 2.693263 3.088814 22 O 2.845469 3.803164 3.294407 2.519610 4.369524 23 H 3.630471 4.502911 4.163269 3.351962 4.312645 16 17 18 19 20 16 H 0.000000 17 H 1.765416 0.000000 18 H 1.775774 1.771607 0.000000 19 O 3.378299 2.647473 2.696881 0.000000 20 O 3.813100 3.092915 2.526134 1.295779 0.000000 21 O 2.448386 3.465625 4.043447 4.333402 5.277699 22 O 3.569427 4.823684 5.221707 5.643022 6.552126 23 H 3.430775 4.935145 5.011195 5.738654 6.499058 21 22 23 21 O 0.000000 22 O 1.424213 0.000000 23 H 1.869028 0.962473 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.003623 0.185392 2.146649 2 6 0 -1.111420 -0.619179 1.418901 3 1 0 -0.292219 -1.324842 1.550740 4 1 0 -2.047328 -1.141289 1.607645 5 6 0 -1.104786 -0.081909 -0.000316 6 6 0 0.038927 0.896755 -0.278635 7 1 0 -0.213993 1.843602 0.202464 8 1 0 0.094350 1.092175 -1.351418 9 6 0 1.421829 0.512557 0.229628 10 1 0 1.384769 0.320081 1.306646 11 6 0 2.440125 1.601505 -0.056778 12 1 0 2.173482 2.513784 0.477212 13 1 0 2.472997 1.818769 -1.124741 14 1 0 3.430522 1.290443 0.267171 15 6 0 -1.228007 -1.185094 -1.034389 16 1 0 -0.343861 -1.816916 -0.997740 17 1 0 -1.306636 -0.761982 -2.035466 18 1 0 -2.112099 -1.788215 -0.836855 19 8 0 -2.285938 0.812890 -0.146057 20 8 0 -3.418115 0.201934 0.008708 21 8 0 1.762461 -0.707007 -0.426683 22 8 0 2.984363 -1.185383 0.126937 23 1 0 2.681460 -1.958292 0.613986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5310557 0.7086293 0.6425957 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4348745344 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.4191658172 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001672 0.000661 -0.000164 Ang= 0.21 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) = -537.184896599 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0058 = 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 -0.000001973 0.000038088 -0.000033781 2 6 -0.000044468 0.000013784 0.000033451 3 1 0.000035780 -0.000034063 -0.000002623 4 1 -0.000057177 -0.000035818 -0.000028818 5 6 0.000063332 -0.000008343 0.000040598 6 6 -0.000015680 0.000046475 -0.000030784 7 1 -0.000013981 0.000048769 -0.000007975 8 1 -0.000004926 0.000017659 0.000056324 9 6 -0.000089581 -0.000122095 0.000080876 10 1 -0.000006661 0.000028810 -0.000087964 11 6 -0.000029608 0.000049404 0.000002027 12 1 -0.000003729 0.000065844 -0.000020809 13 1 0.000004032 0.000010109 0.000052426 14 1 0.000042809 -0.000023431 -0.000020426 15 6 -0.000010284 0.000029590 -0.000022389 16 1 0.000051235 -0.000043314 -0.000008259 17 1 0.000003732 0.000015511 0.000045738 18 1 -0.000058670 -0.000038114 -0.000013217 19 8 -0.000045079 0.000040241 -0.000000420 20 8 0.000097711 -0.000024033 -0.000016271 21 8 0.000034847 0.000066914 -0.000001834 22 8 0.000046565 0.000057077 0.000126468 23 1 0.000001773 -0.000199065 -0.000142339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199065 RMS 0.000053203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000241887 RMS 0.000047872 Search for a local minimum. Step number 7 out of a maximum of 123 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= -1.01D-05 DEPred=-1.07D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 8.0492D-01 1.3895D-01 Trust test= 9.40D-01 RLast= 4.63D-02 DXMaxT set to 4.79D-01 ITU= 1 0 1 0 1 1 0 Eigenvalues --- 0.00279 0.00379 0.00397 0.00406 0.00433 Eigenvalues --- 0.00483 0.00790 0.01157 0.03260 0.03861 Eigenvalues --- 0.04472 0.04752 0.05016 0.05588 0.05648 Eigenvalues --- 0.05694 0.05696 0.05781 0.05795 0.06449 Eigenvalues --- 0.07457 0.08376 0.09045 0.12783 0.15316 Eigenvalues --- 0.15891 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16059 0.16178 0.16811 Eigenvalues --- 0.17245 0.18763 0.20084 0.22814 0.25128 Eigenvalues --- 0.27232 0.28742 0.29624 0.29776 0.30700 Eigenvalues --- 0.31326 0.33582 0.33963 0.34034 0.34081 Eigenvalues --- 0.34124 0.34168 0.34184 0.34270 0.34338 Eigenvalues --- 0.34465 0.34540 0.34872 0.35513 0.37509 Eigenvalues --- 0.41520 0.52021 0.55408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.73878528D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84362 0.05904 0.04810 0.02922 0.02002 Iteration 1 RMS(Cart)= 0.00068566 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 -0.00005 -0.00008 -0.00006 -0.00013 2.06008 R2 2.05836 -0.00005 -0.00008 -0.00005 -0.00013 2.05822 R3 2.05637 -0.00007 -0.00008 -0.00009 -0.00018 2.05619 R4 2.86771 -0.00004 -0.00005 -0.00011 -0.00015 2.86755 R5 2.89278 -0.00001 -0.00003 0.00004 0.00001 2.89279 R6 2.86685 -0.00003 -0.00005 -0.00008 -0.00013 2.86673 R7 2.81374 0.00003 0.00003 0.00019 0.00023 2.81397 R8 2.06313 -0.00005 -0.00008 -0.00005 -0.00013 2.06300 R9 2.06329 -0.00006 -0.00006 -0.00010 -0.00016 2.06313 R10 2.87733 -0.00002 -0.00002 -0.00001 -0.00003 2.87729 R11 2.06870 -0.00008 -0.00013 -0.00012 -0.00025 2.06846 R12 2.86888 -0.00008 -0.00003 -0.00024 -0.00027 2.86861 R13 2.69517 -0.00008 -0.00024 0.00011 -0.00012 2.69505 R14 2.06015 -0.00007 -0.00008 -0.00009 -0.00017 2.05997 R15 2.06043 -0.00005 -0.00007 -0.00007 -0.00014 2.06029 R16 2.05502 -0.00005 -0.00007 -0.00006 -0.00014 2.05488 R17 2.05473 -0.00007 -0.00008 -0.00008 -0.00017 2.05456 R18 2.05916 -0.00005 -0.00008 -0.00004 -0.00013 2.05903 R19 2.05659 -0.00007 -0.00008 -0.00012 -0.00020 2.05639 R20 2.44867 0.00007 -0.00040 0.00061 0.00021 2.44888 R21 2.69137 -0.00009 -0.00006 0.00008 0.00002 2.69139 R22 1.81881 -0.00023 -0.00025 -0.00013 -0.00039 1.81843 A1 1.89964 0.00000 -0.00007 0.00007 0.00000 1.89964 A2 1.90006 0.00001 0.00002 0.00004 0.00006 1.90012 A3 1.94182 0.00000 0.00001 -0.00002 -0.00001 1.94180 A4 1.89127 0.00001 -0.00003 0.00007 0.00004 1.89130 A5 1.91695 0.00001 0.00002 0.00005 0.00007 1.91701 A6 1.91329 -0.00002 0.00005 -0.00020 -0.00015 1.91315 A7 1.98193 -0.00003 -0.00008 -0.00012 -0.00020 1.98173 A8 1.96022 0.00002 0.00001 0.00011 0.00012 1.96034 A9 1.87637 0.00002 0.00007 0.00014 0.00021 1.87658 A10 1.98412 -0.00001 0.00007 -0.00025 -0.00018 1.98394 A11 1.76266 0.00001 0.00003 -0.00002 0.00001 1.76267 A12 1.88163 -0.00002 -0.00010 0.00018 0.00008 1.88171 A13 1.87681 -0.00002 -0.00006 -0.00009 -0.00015 1.87665 A14 1.90815 -0.00001 0.00001 0.00001 0.00002 1.90817 A15 2.04494 0.00006 0.00014 0.00015 0.00029 2.04523 A16 1.86451 0.00002 -0.00004 0.00010 0.00006 1.86457 A17 1.85682 -0.00002 0.00000 -0.00015 -0.00015 1.85667 A18 1.90397 -0.00002 -0.00006 -0.00003 -0.00009 1.90388 A19 1.91988 -0.00001 0.00004 0.00008 0.00013 1.92000 A20 1.94468 0.00005 -0.00003 0.00035 0.00032 1.94500 A21 1.85363 -0.00001 0.00017 -0.00029 -0.00012 1.85351 A22 1.91180 0.00000 -0.00005 0.00020 0.00015 1.91195 A23 1.88649 0.00000 -0.00009 -0.00023 -0.00032 1.88617 A24 1.94587 -0.00003 -0.00004 -0.00014 -0.00018 1.94569 A25 1.92173 -0.00003 -0.00002 -0.00020 -0.00021 1.92151 A26 1.92617 0.00000 0.00000 -0.00001 -0.00001 1.92615 A27 1.92784 0.00002 0.00011 0.00005 0.00015 1.92799 A28 1.89694 0.00001 -0.00002 0.00006 0.00004 1.89698 A29 1.89252 0.00000 -0.00007 0.00009 0.00001 1.89253 A30 1.89792 -0.00001 0.00000 0.00002 0.00002 1.89794 A31 1.91084 0.00000 0.00007 -0.00010 -0.00003 1.91081 A32 1.92806 0.00000 0.00009 -0.00012 -0.00002 1.92803 A33 1.92331 0.00000 -0.00006 0.00008 0.00002 1.92333 A34 1.89154 0.00000 -0.00006 0.00007 0.00000 1.89155 A35 1.90967 0.00000 -0.00007 0.00010 0.00003 1.90969 A36 1.90003 0.00000 0.00003 -0.00003 0.00000 1.90003 A37 1.98021 0.00017 0.00032 0.00033 0.00065 1.98087 A38 1.88941 -0.00024 -0.00020 -0.00067 -0.00087 1.88854 A39 1.76851 -0.00014 -0.00011 -0.00074 -0.00085 1.76767 D1 0.84155 0.00001 -0.00004 0.00010 0.00006 0.84161 D2 3.12330 -0.00001 -0.00001 -0.00027 -0.00028 3.12302 D3 -1.09286 0.00000 -0.00007 0.00010 0.00002 -1.09283 D4 -1.26291 0.00001 0.00004 -0.00002 0.00002 -1.26289 D5 1.01883 -0.00001 0.00007 -0.00038 -0.00031 1.01852 D6 3.08587 0.00000 0.00000 -0.00001 -0.00001 3.08585 D7 2.94412 0.00001 0.00003 0.00000 0.00003 2.94415 D8 -1.05732 -0.00001 0.00006 -0.00037 -0.00031 -1.05763 D9 1.00971 0.00000 -0.00001 0.00000 -0.00001 1.00970 D10 -1.30871 -0.00001 -0.00022 -0.00022 -0.00044 -1.30914 D11 2.95635 -0.00001 -0.00015 -0.00029 -0.00044 2.95591 D12 0.77959 -0.00001 -0.00017 -0.00039 -0.00056 0.77903 D13 2.70466 -0.00001 -0.00022 -0.00002 -0.00025 2.70441 D14 0.68653 -0.00001 -0.00015 -0.00010 -0.00025 0.68628 D15 -1.49023 -0.00001 -0.00017 -0.00020 -0.00037 -1.49060 D16 0.69444 0.00001 -0.00015 -0.00011 -0.00027 0.69418 D17 -1.32369 0.00001 -0.00008 -0.00019 -0.00027 -1.32396 D18 2.78274 0.00001 -0.00010 -0.00029 -0.00039 2.78235 D19 -1.14489 0.00002 0.00062 -0.00110 -0.00048 -1.14537 D20 3.05652 0.00002 0.00060 -0.00105 -0.00045 3.05607 D21 0.95629 0.00002 0.00054 -0.00099 -0.00045 0.95584 D22 1.13574 -0.00001 0.00058 -0.00140 -0.00082 1.13491 D23 -0.94603 -0.00001 0.00055 -0.00135 -0.00080 -0.94683 D24 -3.04626 -0.00001 0.00049 -0.00129 -0.00079 -3.04706 D25 3.07437 -0.00002 0.00059 -0.00145 -0.00086 3.07351 D26 0.99260 -0.00002 0.00056 -0.00140 -0.00083 0.99176 D27 -1.10763 -0.00002 0.00050 -0.00133 -0.00083 -1.10847 D28 -1.09309 -0.00003 -0.00058 -0.00083 -0.00141 -1.09451 D29 3.10930 -0.00001 -0.00053 -0.00074 -0.00127 3.10803 D30 1.02394 0.00000 -0.00058 -0.00052 -0.00110 1.02283 D31 -0.96981 0.00002 0.00012 0.00099 0.00111 -0.96869 D32 -3.09345 0.00000 0.00018 0.00045 0.00062 -3.09283 D33 1.06759 0.00001 0.00013 0.00061 0.00073 1.06833 D34 1.12907 0.00002 0.00014 0.00085 0.00099 1.13005 D35 -0.99458 -0.00001 0.00019 0.00031 0.00050 -0.99408 D36 -3.11672 0.00000 0.00014 0.00047 0.00061 -3.11611 D37 3.13452 0.00001 0.00006 0.00088 0.00094 3.13546 D38 1.01088 -0.00002 0.00012 0.00033 0.00045 1.01133 D39 -1.11126 0.00000 0.00007 0.00049 0.00056 -1.11071 D40 1.10151 0.00001 -0.00011 0.00050 0.00039 1.10190 D41 -0.99265 0.00001 -0.00007 0.00056 0.00049 -0.99216 D42 -3.09195 0.00001 -0.00015 0.00051 0.00037 -3.09158 D43 -1.02682 -0.00001 -0.00011 0.00003 -0.00008 -1.02690 D44 -3.12097 -0.00001 -0.00007 0.00009 0.00001 -3.12096 D45 1.06291 -0.00002 -0.00015 0.00004 -0.00011 1.06280 D46 -3.11404 0.00001 0.00006 0.00027 0.00033 -3.11370 D47 1.07499 0.00001 0.00010 0.00033 0.00043 1.07542 D48 -1.02431 0.00000 0.00003 0.00028 0.00031 -1.02400 D49 -3.03048 0.00001 0.00056 -0.00079 -0.00023 -3.03072 D50 -0.97082 -0.00001 0.00065 -0.00096 -0.00031 -0.97113 D51 1.13132 -0.00002 0.00050 -0.00095 -0.00044 1.13088 D52 1.91831 -0.00001 0.00122 -0.00053 0.00068 1.91900 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002553 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-4.970008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.003876 -0.237005 2.149279 2 6 0 1.111439 0.586998 1.443681 3 1 0 0.291543 1.288049 1.593943 4 1 0 2.046674 1.104608 1.647048 5 6 0 1.106416 0.088296 0.010535 6 6 0 -0.036278 -0.883496 -0.294765 7 1 0 0.217492 -1.842733 0.160495 8 1 0 -0.091148 -1.049678 -1.372407 9 6 0 -1.419839 -0.515029 0.223206 10 1 0 -1.383365 -0.350950 1.304803 11 6 0 -2.436755 -1.596987 -0.092345 12 1 0 -2.169181 -2.522622 0.417460 13 1 0 -2.468886 -1.785970 -1.165618 14 1 0 -3.427608 -1.295841 0.239250 15 6 0 1.228952 1.219003 -0.993354 16 1 0 0.343845 1.848187 -0.940653 17 1 0 1.309213 0.823060 -2.005284 18 1 0 2.111829 1.817892 -0.778822 19 8 0 2.288548 -0.801255 -0.158703 20 8 0 3.420641 -0.194033 0.011530 21 8 0 -1.761940 0.721079 -0.400437 22 8 0 -2.984865 1.181704 0.165860 23 1 0 -2.682981 1.941804 0.672888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090146 0.000000 3 H 1.772457 1.089165 0.000000 4 H 1.771888 1.088091 1.765490 0.000000 5 C 2.165770 1.517444 2.147232 2.143629 0.000000 6 C 2.733720 2.549864 2.896601 3.473022 1.530797 7 H 2.674327 2.889516 3.444133 3.773932 2.131091 8 H 3.776478 3.472071 3.796137 4.281161 2.154455 9 C 3.108287 3.018508 2.838809 4.082556 2.605992 10 H 2.534767 2.668911 2.361194 3.741785 2.840260 11 C 4.325780 4.440592 4.314002 5.515908 3.924899 12 H 4.276861 4.635228 4.686202 5.695798 4.208565 13 H 5.044592 5.025748 4.968373 6.054486 4.204639 14 H 4.940385 5.059515 4.726920 6.140995 4.746106 15 C 3.470844 2.520393 2.752746 2.766492 1.517006 16 H 3.785676 2.804433 2.596280 3.185708 2.140908 17 H 4.298530 3.462687 3.769125 3.736662 2.155118 18 H 3.744854 2.730457 3.037135 2.529399 2.150684 19 O 2.701026 2.424968 3.380088 2.636580 1.489087 20 O 3.226851 2.827274 3.806817 2.499834 2.331383 21 O 3.881844 3.416878 2.918184 4.341063 2.965936 22 O 4.675120 4.331999 3.575693 5.245593 4.237718 23 H 4.529884 4.102102 3.181750 4.900972 4.270097 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 H 1.091759 1.753278 0.000000 9 C 1.522598 2.108929 2.144120 0.000000 10 H 2.157978 2.469332 3.053768 1.094580 0.000000 11 C 2.512436 2.677564 2.727632 1.518001 2.148083 12 H 2.782674 2.494892 3.113102 2.151669 2.474074 13 H 2.736864 2.996402 2.497704 2.155138 3.056242 14 H 3.457792 3.686740 3.713489 2.154313 2.491416 15 C 2.551339 3.424711 2.652029 3.391604 3.817130 16 H 2.832623 3.853749 2.961967 3.170163 3.586298 17 H 2.765602 3.604012 2.422538 3.768869 4.425489 18 H 3.485135 4.227410 3.664479 4.349627 4.611047 19 O 2.330256 2.340050 2.682861 3.738972 3.978388 20 O 3.538285 3.605629 3.870410 4.855727 4.977515 21 O 2.358757 3.287236 2.621421 1.426157 2.049490 22 O 3.629242 4.404809 3.964711 2.309004 2.492193 23 H 3.990452 4.795624 4.455310 2.798887 2.710173 11 12 13 14 15 11 C 0.000000 12 H 1.090090 0.000000 13 H 1.090257 1.771613 0.000000 14 H 1.087398 1.766463 1.770036 0.000000 15 C 4.709461 5.247614 4.767970 5.433903 0.000000 16 H 4.507836 5.221469 4.600995 5.049846 1.087228 17 H 4.852653 5.400231 4.667559 5.653773 1.089594 18 H 5.729072 6.212745 5.841265 6.435617 1.088193 19 O 4.792294 4.813150 4.961523 5.751298 2.429162 20 O 6.023965 6.069037 6.213410 6.940054 2.794631 21 O 2.433871 3.369925 2.714878 2.692883 3.089484 22 O 2.843980 3.801405 3.293350 2.517864 4.370517 23 H 3.628946 4.501148 4.161999 3.350352 4.313006 16 17 18 19 20 16 H 0.000000 17 H 1.765293 0.000000 18 H 1.775634 1.771466 0.000000 19 O 3.378292 2.647141 2.697352 0.000000 20 O 3.813658 3.091948 2.526951 1.295890 0.000000 21 O 2.448782 3.466686 4.043793 4.333865 5.278853 22 O 3.570557 4.825101 5.222399 5.643258 6.553394 23 H 3.431319 4.935768 5.011289 5.738643 6.500261 21 22 23 21 O 0.000000 22 O 1.424224 0.000000 23 H 1.868292 0.962269 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.002638 0.185557 2.146725 2 6 0 -1.110954 -0.619130 1.419288 3 1 0 -0.291899 -1.324894 1.550914 4 1 0 -2.046834 -1.140925 1.608499 5 6 0 -1.104981 -0.082232 0.000013 6 6 0 0.038903 0.896075 -0.278884 7 1 0 -0.213892 1.843067 0.201843 8 1 0 0.094250 1.090995 -1.351675 9 6 0 1.421905 0.512280 0.229359 10 1 0 1.384956 0.319336 1.306166 11 6 0 2.440140 1.601133 -0.056863 12 1 0 2.173487 2.513089 0.477485 13 1 0 2.472771 1.818753 -1.124682 14 1 0 3.430560 1.290076 0.266781 15 6 0 -1.228540 -1.185506 -1.033827 16 1 0 -0.344166 -1.816892 -0.997787 17 1 0 -1.308080 -0.762513 -2.034809 18 1 0 -2.112158 -1.788911 -0.835618 19 8 0 -2.286051 0.812890 -0.145620 20 8 0 -3.418882 0.202627 0.008024 21 8 0 1.762760 -0.707074 -0.427084 22 8 0 2.985008 -1.184105 0.126962 23 1 0 2.682121 -1.957163 0.613381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5319956 0.7084451 0.6425050 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4318436268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.4161347447 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000038 -0.000018 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) = -537.184896973 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0058 = 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 -0.000001357 0.000007617 -0.000002435 2 6 0.000005111 -0.000009018 0.000005195 3 1 0.000005653 -0.000001640 -0.000002382 4 1 0.000002225 0.000001924 0.000002281 5 6 0.000053446 -0.000008934 0.000006571 6 6 -0.000002246 -0.000020269 0.000003290 7 1 0.000004002 -0.000002358 -0.000003504 8 1 -0.000004235 0.000000804 0.000003828 9 6 0.000015406 -0.000034111 -0.000003939 10 1 0.000003365 0.000002482 -0.000003300 11 6 0.000010588 0.000001162 0.000000424 12 1 -0.000002323 -0.000000045 -0.000002140 13 1 0.000000623 -0.000003853 0.000003004 14 1 0.000014972 -0.000004265 -0.000003385 15 6 0.000006077 -0.000002095 -0.000003428 16 1 0.000000416 -0.000003918 -0.000001344 17 1 0.000006600 -0.000000482 0.000005909 18 1 -0.000001799 0.000005342 -0.000006677 19 8 -0.000003609 0.000013784 0.000007961 20 8 -0.000088477 0.000002500 -0.000000619 21 8 -0.000029734 0.000008655 -0.000001495 22 8 0.000043261 0.000064513 0.000010475 23 1 -0.000037964 -0.000017795 -0.000014291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088477 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000110710 RMS 0.000019391 Search for a local minimum. Step number 8 out of a maximum of 123 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= -3.75D-07 DEPred=-4.97D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 4.61D-03 DXMaxT set to 4.79D-01 ITU= 0 1 0 1 0 1 1 0 Eigenvalues --- 0.00280 0.00357 0.00397 0.00405 0.00430 Eigenvalues --- 0.00475 0.00791 0.01172 0.03270 0.03861 Eigenvalues --- 0.04482 0.04748 0.05010 0.05584 0.05642 Eigenvalues --- 0.05690 0.05698 0.05778 0.05794 0.06414 Eigenvalues --- 0.07444 0.08372 0.09045 0.12770 0.15773 Eigenvalues --- 0.15901 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16015 0.16169 0.16470 0.16807 Eigenvalues --- 0.17217 0.18949 0.19981 0.24186 0.25150 Eigenvalues --- 0.28304 0.29273 0.29547 0.29772 0.30704 Eigenvalues --- 0.31437 0.33690 0.33965 0.34040 0.34074 Eigenvalues --- 0.34118 0.34167 0.34213 0.34236 0.34304 Eigenvalues --- 0.34402 0.34519 0.34888 0.37343 0.37948 Eigenvalues --- 0.43141 0.50957 0.58178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.84032333D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79182 0.19797 0.00539 -0.00094 0.00576 Iteration 1 RMS(Cart)= 0.00037187 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00001 0.00002 -0.00005 -0.00003 2.06005 R2 2.05822 -0.00001 0.00002 -0.00005 -0.00003 2.05820 R3 2.05619 0.00000 0.00003 -0.00004 -0.00001 2.05619 R4 2.86755 0.00000 0.00003 -0.00002 0.00001 2.86756 R5 2.89279 -0.00001 0.00000 -0.00001 -0.00001 2.89278 R6 2.86673 0.00001 0.00002 0.00001 0.00003 2.86675 R7 2.81397 -0.00008 -0.00005 -0.00018 -0.00023 2.81374 R8 2.06300 0.00000 0.00002 -0.00003 -0.00001 2.06300 R9 2.06313 0.00000 0.00003 -0.00005 -0.00002 2.06311 R10 2.87729 -0.00002 0.00000 -0.00006 -0.00005 2.87724 R11 2.06846 0.00000 0.00004 -0.00006 -0.00002 2.06844 R12 2.86861 -0.00001 0.00006 -0.00010 -0.00004 2.86856 R13 2.69505 0.00005 0.00001 0.00008 0.00009 2.69513 R14 2.05997 0.00000 0.00003 -0.00005 -0.00002 2.05995 R15 2.06029 0.00000 0.00002 -0.00004 -0.00002 2.06027 R16 2.05488 -0.00002 0.00002 -0.00007 -0.00005 2.05484 R17 2.05456 0.00000 0.00003 -0.00005 -0.00002 2.05455 R18 2.05903 -0.00001 0.00002 -0.00004 -0.00002 2.05901 R19 2.05639 0.00000 0.00004 -0.00005 -0.00002 2.05637 R20 2.44888 -0.00008 -0.00008 -0.00001 -0.00008 2.44879 R21 2.69139 0.00001 -0.00002 -0.00004 -0.00006 2.69133 R22 1.81843 -0.00003 0.00006 -0.00014 -0.00008 1.81835 A1 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A2 1.90012 0.00000 -0.00001 0.00001 0.00000 1.90012 A3 1.94180 0.00000 0.00000 0.00002 0.00003 1.94183 A4 1.89130 0.00000 -0.00001 0.00000 -0.00001 1.89129 A5 1.91701 0.00000 -0.00001 0.00001 0.00000 1.91701 A6 1.91315 0.00000 0.00003 -0.00005 -0.00002 1.91313 A7 1.98173 0.00001 0.00004 0.00000 0.00004 1.98176 A8 1.96034 0.00000 -0.00003 0.00007 0.00004 1.96039 A9 1.87658 -0.00001 -0.00003 0.00001 -0.00002 1.87656 A10 1.98394 0.00000 0.00003 -0.00008 -0.00005 1.98389 A11 1.76267 0.00000 0.00001 -0.00005 -0.00004 1.76263 A12 1.88171 0.00000 -0.00003 0.00004 0.00002 1.88173 A13 1.87665 0.00000 0.00004 -0.00001 0.00003 1.87668 A14 1.90817 0.00001 -0.00001 0.00001 0.00000 1.90817 A15 2.04523 -0.00002 -0.00005 0.00001 -0.00004 2.04518 A16 1.86457 0.00000 -0.00002 0.00002 0.00001 1.86457 A17 1.85667 0.00001 0.00004 0.00002 0.00006 1.85673 A18 1.90388 0.00000 0.00000 -0.00005 -0.00004 1.90384 A19 1.92000 0.00000 -0.00002 -0.00002 -0.00004 1.91996 A20 1.94500 -0.00002 -0.00006 0.00001 -0.00006 1.94494 A21 1.85351 0.00000 0.00003 -0.00006 -0.00003 1.85348 A22 1.91195 0.00001 -0.00003 0.00009 0.00006 1.91200 A23 1.88617 -0.00001 0.00006 -0.00010 -0.00004 1.88613 A24 1.94569 0.00002 0.00004 0.00006 0.00010 1.94580 A25 1.92151 0.00000 0.00004 -0.00005 -0.00001 1.92151 A26 1.92615 0.00000 0.00000 0.00002 0.00002 1.92617 A27 1.92799 0.00000 -0.00002 0.00003 0.00001 1.92800 A28 1.89698 0.00000 -0.00001 -0.00001 -0.00002 1.89696 A29 1.89253 0.00000 -0.00001 0.00000 -0.00001 1.89252 A30 1.89794 0.00000 -0.00001 0.00002 0.00001 1.89795 A31 1.91081 0.00000 0.00001 -0.00003 -0.00002 1.91079 A32 1.92803 0.00000 0.00001 -0.00004 -0.00003 1.92801 A33 1.92333 0.00001 -0.00001 0.00010 0.00009 1.92342 A34 1.89155 0.00000 0.00000 0.00001 0.00000 1.89155 A35 1.90969 0.00000 -0.00001 0.00001 0.00000 1.90969 A36 1.90003 -0.00001 0.00000 -0.00004 -0.00004 1.89999 A37 1.98087 -0.00011 -0.00010 -0.00016 -0.00027 1.98060 A38 1.88854 0.00008 0.00018 0.00002 0.00020 1.88873 A39 1.76767 0.00005 0.00018 0.00003 0.00021 1.76788 D1 0.84161 0.00000 0.00000 -0.00018 -0.00018 0.84143 D2 3.12302 0.00000 0.00005 -0.00023 -0.00018 3.12284 D3 -1.09283 0.00000 -0.00001 -0.00013 -0.00014 -1.09298 D4 -1.26289 0.00000 0.00001 -0.00021 -0.00020 -1.26308 D5 1.01852 0.00000 0.00007 -0.00026 -0.00019 1.01833 D6 3.08585 0.00000 0.00000 -0.00016 -0.00016 3.08570 D7 2.94415 0.00000 0.00001 -0.00019 -0.00018 2.94397 D8 -1.05763 0.00000 0.00006 -0.00024 -0.00017 -1.05780 D9 1.00970 0.00000 0.00000 -0.00013 -0.00014 1.00957 D10 -1.30914 0.00000 0.00016 -0.00046 -0.00030 -1.30944 D11 2.95591 0.00000 0.00016 -0.00048 -0.00032 2.95559 D12 0.77903 0.00001 0.00021 -0.00044 -0.00023 0.77880 D13 2.70441 0.00000 0.00014 -0.00048 -0.00035 2.70406 D14 0.68628 -0.00001 0.00014 -0.00051 -0.00037 0.68591 D15 -1.49060 0.00000 0.00018 -0.00046 -0.00028 -1.49088 D16 0.69418 0.00000 0.00015 -0.00048 -0.00033 0.69385 D17 -1.32396 0.00000 0.00015 -0.00050 -0.00035 -1.32431 D18 2.78235 0.00000 0.00019 -0.00046 -0.00026 2.78209 D19 -1.14537 -0.00001 0.00014 -0.00071 -0.00057 -1.14595 D20 3.05607 -0.00001 0.00013 -0.00068 -0.00055 3.05552 D21 0.95584 -0.00001 0.00012 -0.00066 -0.00054 0.95530 D22 1.13491 0.00000 0.00019 -0.00072 -0.00053 1.13439 D23 -0.94683 0.00000 0.00019 -0.00069 -0.00050 -0.94733 D24 -3.04706 0.00000 0.00018 -0.00067 -0.00049 -3.04755 D25 3.07351 0.00000 0.00021 -0.00079 -0.00058 3.07292 D26 0.99176 0.00000 0.00020 -0.00076 -0.00056 0.99121 D27 -1.10847 0.00000 0.00019 -0.00074 -0.00055 -1.10901 D28 -1.09451 0.00000 0.00005 -0.00020 -0.00015 -1.09465 D29 3.10803 0.00000 0.00001 -0.00017 -0.00016 3.10787 D30 1.02283 0.00000 -0.00002 -0.00008 -0.00010 1.02274 D31 -0.96869 0.00000 -0.00028 0.00020 -0.00007 -0.96877 D32 -3.09283 0.00000 -0.00017 0.00010 -0.00008 -3.09290 D33 1.06833 -0.00001 -0.00020 0.00005 -0.00015 1.06817 D34 1.13005 0.00000 -0.00023 0.00021 -0.00002 1.13003 D35 -0.99408 0.00000 -0.00013 0.00010 -0.00003 -0.99411 D36 -3.11611 -0.00001 -0.00016 0.00005 -0.00010 -3.11622 D37 3.13546 0.00000 -0.00023 0.00022 -0.00001 3.13545 D38 1.01133 0.00001 -0.00012 0.00011 -0.00001 1.01132 D39 -1.11071 -0.00001 -0.00015 0.00006 -0.00009 -1.11079 D40 1.10190 0.00000 -0.00009 0.00006 -0.00002 1.10188 D41 -0.99216 0.00000 -0.00010 0.00010 0.00000 -0.99216 D42 -3.09158 0.00000 -0.00008 0.00005 -0.00003 -3.09162 D43 -1.02690 0.00000 0.00001 0.00002 0.00003 -1.02687 D44 -3.12096 0.00001 -0.00001 0.00005 0.00005 -3.12091 D45 1.06280 0.00000 0.00001 0.00000 0.00002 1.06282 D46 -3.11370 0.00000 -0.00007 0.00004 -0.00003 -3.11373 D47 1.07542 0.00000 -0.00008 0.00008 -0.00001 1.07541 D48 -1.02400 0.00000 -0.00006 0.00003 -0.00004 -1.02404 D49 -3.03072 0.00000 0.00010 0.00028 0.00038 -3.03034 D50 -0.97113 0.00000 0.00012 0.00018 0.00030 -0.97083 D51 1.13088 0.00002 0.00014 0.00027 0.00040 1.13129 D52 1.91900 0.00001 -0.00010 0.00050 0.00040 1.91939 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-6.488629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R6 R(5,15) 1.517 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4891 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5226 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R12 R(9,11) 1.518 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4262 -DE/DX = 0.0001 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0903 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2959 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4242 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9623 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8413 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8688 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2572 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3637 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8367 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6153 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.5447 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.3194 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.52 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.6712 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.9933 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8139 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5244 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.3299 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.1828 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.832 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.3795 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0842 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.008 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.4403 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.1982 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5465 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.0695 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.48 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0947 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3603 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4657 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6891 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.4342 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7442 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4816 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.4682 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1988 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3776 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.4174 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8638 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4953 -DE/DX = -0.0001 ! ! A38 A(9,21,22) 108.2052 -DE/DX = 0.0001 ! ! A39 A(21,22,23) 101.2798 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 48.2208 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.9358 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.6147 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.358 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.357 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.8065 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.6872 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.5978 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.8517 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -75.0083 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 169.3613 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 44.6352 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 154.9512 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 39.3208 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -85.4052 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 39.7733 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -75.8571 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 159.4169 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.625 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.1 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.7657 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.0257 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.2493 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.5836 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.0989 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.8239 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.5104 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.7105 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.0769 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.6041 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.5021 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.2059 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.2105 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.7472 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.9566 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.5401 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.6487 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 57.9448 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.6387 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 63.1341 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -56.8466 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -177.1347 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -58.837 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -178.8177 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.8942 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -178.4021 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.6171 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.671 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -173.6472 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -55.6418 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 64.7947 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 109.9503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.003876 -0.237005 2.149279 2 6 0 1.111439 0.586998 1.443681 3 1 0 0.291543 1.288049 1.593943 4 1 0 2.046674 1.104608 1.647048 5 6 0 1.106416 0.088296 0.010535 6 6 0 -0.036278 -0.883496 -0.294765 7 1 0 0.217492 -1.842733 0.160495 8 1 0 -0.091148 -1.049678 -1.372407 9 6 0 -1.419839 -0.515029 0.223206 10 1 0 -1.383365 -0.350950 1.304803 11 6 0 -2.436755 -1.596987 -0.092345 12 1 0 -2.169181 -2.522622 0.417460 13 1 0 -2.468886 -1.785970 -1.165618 14 1 0 -3.427608 -1.295841 0.239250 15 6 0 1.228952 1.219003 -0.993354 16 1 0 0.343845 1.848187 -0.940653 17 1 0 1.309213 0.823060 -2.005284 18 1 0 2.111829 1.817892 -0.778822 19 8 0 2.288548 -0.801255 -0.158703 20 8 0 3.420641 -0.194033 0.011530 21 8 0 -1.761940 0.721079 -0.400437 22 8 0 -2.984865 1.181704 0.165860 23 1 0 -2.682981 1.941804 0.672888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090146 0.000000 3 H 1.772457 1.089165 0.000000 4 H 1.771888 1.088091 1.765490 0.000000 5 C 2.165770 1.517444 2.147232 2.143629 0.000000 6 C 2.733720 2.549864 2.896601 3.473022 1.530797 7 H 2.674327 2.889516 3.444133 3.773932 2.131091 8 H 3.776478 3.472071 3.796137 4.281161 2.154455 9 C 3.108287 3.018508 2.838809 4.082556 2.605992 10 H 2.534767 2.668911 2.361194 3.741785 2.840260 11 C 4.325780 4.440592 4.314002 5.515908 3.924899 12 H 4.276861 4.635228 4.686202 5.695798 4.208565 13 H 5.044592 5.025748 4.968373 6.054486 4.204639 14 H 4.940385 5.059515 4.726920 6.140995 4.746106 15 C 3.470844 2.520393 2.752746 2.766492 1.517006 16 H 3.785676 2.804433 2.596280 3.185708 2.140908 17 H 4.298530 3.462687 3.769125 3.736662 2.155118 18 H 3.744854 2.730457 3.037135 2.529399 2.150684 19 O 2.701026 2.424968 3.380088 2.636580 1.489087 20 O 3.226851 2.827274 3.806817 2.499834 2.331383 21 O 3.881844 3.416878 2.918184 4.341063 2.965936 22 O 4.675120 4.331999 3.575693 5.245593 4.237718 23 H 4.529884 4.102102 3.181750 4.900972 4.270097 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 H 1.091759 1.753278 0.000000 9 C 1.522598 2.108929 2.144120 0.000000 10 H 2.157978 2.469332 3.053768 1.094580 0.000000 11 C 2.512436 2.677564 2.727632 1.518001 2.148083 12 H 2.782674 2.494892 3.113102 2.151669 2.474074 13 H 2.736864 2.996402 2.497704 2.155138 3.056242 14 H 3.457792 3.686740 3.713489 2.154313 2.491416 15 C 2.551339 3.424711 2.652029 3.391604 3.817130 16 H 2.832623 3.853749 2.961967 3.170163 3.586298 17 H 2.765602 3.604012 2.422538 3.768869 4.425489 18 H 3.485135 4.227410 3.664479 4.349627 4.611047 19 O 2.330256 2.340050 2.682861 3.738972 3.978388 20 O 3.538285 3.605629 3.870410 4.855727 4.977515 21 O 2.358757 3.287236 2.621421 1.426157 2.049490 22 O 3.629242 4.404809 3.964711 2.309004 2.492193 23 H 3.990452 4.795624 4.455310 2.798887 2.710173 11 12 13 14 15 11 C 0.000000 12 H 1.090090 0.000000 13 H 1.090257 1.771613 0.000000 14 H 1.087398 1.766463 1.770036 0.000000 15 C 4.709461 5.247614 4.767970 5.433903 0.000000 16 H 4.507836 5.221469 4.600995 5.049846 1.087228 17 H 4.852653 5.400231 4.667559 5.653773 1.089594 18 H 5.729072 6.212745 5.841265 6.435617 1.088193 19 O 4.792294 4.813150 4.961523 5.751298 2.429162 20 O 6.023965 6.069037 6.213410 6.940054 2.794631 21 O 2.433871 3.369925 2.714878 2.692883 3.089484 22 O 2.843980 3.801405 3.293350 2.517864 4.370517 23 H 3.628946 4.501148 4.161999 3.350352 4.313006 16 17 18 19 20 16 H 0.000000 17 H 1.765293 0.000000 18 H 1.775634 1.771466 0.000000 19 O 3.378292 2.647141 2.697352 0.000000 20 O 3.813658 3.091948 2.526951 1.295890 0.000000 21 O 2.448782 3.466686 4.043793 4.333865 5.278853 22 O 3.570557 4.825101 5.222399 5.643258 6.553394 23 H 3.431319 4.935768 5.011289 5.738643 6.500261 21 22 23 21 O 0.000000 22 O 1.424224 0.000000 23 H 1.868292 0.962269 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.002638 0.185557 2.146725 2 6 0 -1.110954 -0.619130 1.419288 3 1 0 -0.291899 -1.324894 1.550914 4 1 0 -2.046834 -1.140925 1.608499 5 6 0 -1.104981 -0.082232 0.000013 6 6 0 0.038903 0.896075 -0.278884 7 1 0 -0.213892 1.843067 0.201843 8 1 0 0.094250 1.090995 -1.351675 9 6 0 1.421905 0.512280 0.229359 10 1 0 1.384956 0.319336 1.306166 11 6 0 2.440140 1.601133 -0.056863 12 1 0 2.173487 2.513089 0.477485 13 1 0 2.472771 1.818753 -1.124682 14 1 0 3.430560 1.290076 0.266781 15 6 0 -1.228540 -1.185506 -1.033827 16 1 0 -0.344166 -1.816892 -0.997787 17 1 0 -1.308080 -0.762513 -2.034809 18 1 0 -2.112158 -1.788911 -0.835618 19 8 0 -2.286051 0.812890 -0.145620 20 8 0 -3.418882 0.202627 0.008024 21 8 0 1.762760 -0.707074 -0.427084 22 8 0 2.985008 -1.184105 0.126962 23 1 0 2.682121 -1.957163 0.613381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5319956 0.7084451 0.6425050 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36675 -19.32292 -19.32062 -19.31739 -10.36609 Alpha occ. eigenvalues -- -10.35587 -10.30302 -10.28927 -10.28182 -10.28001 Alpha occ. eigenvalues -- -1.30344 -1.24743 -1.03407 -0.99227 -0.89139 Alpha occ. eigenvalues -- -0.86651 -0.80776 -0.80160 -0.71158 -0.66820 Alpha occ. eigenvalues -- -0.63543 -0.60806 -0.60163 -0.59610 -0.59036 Alpha occ. eigenvalues -- -0.54459 -0.53289 -0.52423 -0.50719 -0.49561 Alpha occ. eigenvalues -- -0.48859 -0.47727 -0.47471 -0.46575 -0.44525 Alpha occ. eigenvalues -- -0.43329 -0.42751 -0.39791 -0.36681 -0.36065 Alpha occ. eigenvalues -- -0.35946 Alpha virt. eigenvalues -- 0.02518 0.03329 0.03784 0.03987 0.05114 Alpha virt. eigenvalues -- 0.05316 0.05461 0.06161 0.06386 0.07487 Alpha virt. eigenvalues -- 0.07612 0.07987 0.09042 0.09698 0.09852 Alpha virt. eigenvalues -- 0.10897 0.10957 0.11337 0.11995 0.12615 Alpha virt. eigenvalues -- 0.12738 0.13020 0.13441 0.13659 0.14059 Alpha virt. eigenvalues -- 0.14310 0.14815 0.15407 0.15792 0.15982 Alpha virt. eigenvalues -- 0.16851 0.16965 0.17323 0.18175 0.18425 Alpha virt. eigenvalues -- 0.18788 0.19184 0.19638 0.20608 0.20796 Alpha virt. eigenvalues -- 0.21280 0.21702 0.22079 0.22535 0.23363 Alpha virt. eigenvalues -- 0.23540 0.23845 0.24357 0.24468 0.25187 Alpha virt. eigenvalues -- 0.25395 0.26066 0.26221 0.26834 0.27235 Alpha virt. eigenvalues -- 0.27686 0.28681 0.29027 0.29227 0.29721 Alpha virt. eigenvalues -- 0.30157 0.30227 0.31032 0.31309 0.32057 Alpha virt. eigenvalues -- 0.32663 0.32938 0.33614 0.34182 0.34328 Alpha virt. eigenvalues -- 0.34432 0.35420 0.36030 0.36405 0.36792 Alpha virt. eigenvalues -- 0.36936 0.37260 0.38184 0.38502 0.39053 Alpha virt. eigenvalues -- 0.39202 0.39625 0.39784 0.40369 0.40479 Alpha virt. eigenvalues -- 0.41440 0.41583 0.41681 0.42229 0.42996 Alpha virt. eigenvalues -- 0.43162 0.43573 0.44166 0.44236 0.44655 Alpha virt. eigenvalues -- 0.44805 0.45692 0.46314 0.46566 0.47028 Alpha virt. eigenvalues -- 0.47240 0.47438 0.48384 0.48758 0.49015 Alpha virt. eigenvalues -- 0.49247 0.50093 0.50272 0.50730 0.51833 Alpha virt. eigenvalues -- 0.52202 0.52641 0.52957 0.53419 0.53866 Alpha virt. eigenvalues -- 0.54788 0.55069 0.55368 0.56207 0.56424 Alpha virt. eigenvalues -- 0.57055 0.57176 0.57670 0.58732 0.59083 Alpha virt. eigenvalues -- 0.59363 0.60264 0.60887 0.61779 0.62196 Alpha virt. eigenvalues -- 0.62456 0.63352 0.63721 0.63900 0.64809 Alpha virt. eigenvalues -- 0.65850 0.66379 0.67045 0.67435 0.68747 Alpha virt. eigenvalues -- 0.69117 0.69363 0.70195 0.70335 0.71205 Alpha virt. eigenvalues -- 0.71823 0.72720 0.73472 0.73770 0.74359 Alpha virt. eigenvalues -- 0.74946 0.75881 0.76386 0.76834 0.77054 Alpha virt. eigenvalues -- 0.77229 0.78652 0.79286 0.79475 0.80272 Alpha virt. eigenvalues -- 0.80768 0.81602 0.82173 0.82668 0.83018 Alpha virt. eigenvalues -- 0.83661 0.84053 0.84549 0.85646 0.86369 Alpha virt. eigenvalues -- 0.86815 0.87011 0.87791 0.87886 0.88603 Alpha virt. eigenvalues -- 0.89584 0.90092 0.90317 0.90857 0.91309 Alpha virt. eigenvalues -- 0.91853 0.92335 0.92690 0.93370 0.93551 Alpha virt. eigenvalues -- 0.94188 0.95173 0.95555 0.96428 0.96822 Alpha virt. eigenvalues -- 0.97317 0.97739 0.98448 0.98976 0.99326 Alpha virt. eigenvalues -- 0.99479 1.00306 1.00726 1.01591 1.01968 Alpha virt. eigenvalues -- 1.02490 1.03025 1.03477 1.04382 1.04595 Alpha virt. eigenvalues -- 1.05585 1.06107 1.06729 1.07081 1.08440 Alpha virt. eigenvalues -- 1.08680 1.09539 1.09995 1.10554 1.10845 Alpha virt. eigenvalues -- 1.11519 1.12578 1.13040 1.13978 1.14072 Alpha virt. eigenvalues -- 1.15246 1.15908 1.16222 1.16482 1.17500 Alpha virt. eigenvalues -- 1.18170 1.18620 1.18960 1.19484 1.20181 Alpha virt. eigenvalues -- 1.20877 1.21436 1.22338 1.23197 1.23443 Alpha virt. eigenvalues -- 1.24824 1.25454 1.25901 1.27291 1.27844 Alpha virt. eigenvalues -- 1.28858 1.29450 1.30023 1.30552 1.31348 Alpha virt. eigenvalues -- 1.32444 1.32704 1.34000 1.34782 1.35313 Alpha virt. eigenvalues -- 1.36215 1.36580 1.37504 1.38208 1.38849 Alpha virt. eigenvalues -- 1.39732 1.40032 1.41218 1.41980 1.42266 Alpha virt. eigenvalues -- 1.42427 1.43377 1.43989 1.44724 1.45586 Alpha virt. eigenvalues -- 1.45747 1.46555 1.47653 1.48218 1.48382 Alpha virt. eigenvalues -- 1.49568 1.50067 1.51108 1.51256 1.52222 Alpha virt. eigenvalues -- 1.52499 1.54714 1.55324 1.56170 1.56312 Alpha virt. eigenvalues -- 1.56801 1.57279 1.58379 1.58702 1.58984 Alpha virt. eigenvalues -- 1.59663 1.60530 1.61216 1.61535 1.61834 Alpha virt. eigenvalues -- 1.62267 1.62896 1.63651 1.64487 1.65170 Alpha virt. eigenvalues -- 1.65658 1.65898 1.66947 1.67414 1.68847 Alpha virt. eigenvalues -- 1.69375 1.69646 1.70079 1.71072 1.71780 Alpha virt. eigenvalues -- 1.72629 1.72966 1.73654 1.74592 1.75584 Alpha virt. eigenvalues -- 1.76109 1.77127 1.77920 1.78104 1.79222 Alpha virt. eigenvalues -- 1.79305 1.80094 1.80324 1.81021 1.81268 Alpha virt. eigenvalues -- 1.82191 1.83581 1.83752 1.86252 1.86497 Alpha virt. eigenvalues -- 1.86857 1.87682 1.88358 1.89294 1.90036 Alpha virt. eigenvalues -- 1.90913 1.92019 1.92453 1.92929 1.93179 Alpha virt. eigenvalues -- 1.93560 1.96745 1.97189 1.99237 2.00264 Alpha virt. eigenvalues -- 2.00499 2.00654 2.02307 2.02651 2.03224 Alpha virt. eigenvalues -- 2.04324 2.05041 2.05811 2.06576 2.07844 Alpha virt. eigenvalues -- 2.08158 2.08351 2.09115 2.10933 2.11160 Alpha virt. eigenvalues -- 2.12286 2.12522 2.14075 2.15043 2.15701 Alpha virt. eigenvalues -- 2.17196 2.17843 2.19192 2.19357 2.19826 Alpha virt. eigenvalues -- 2.21077 2.21568 2.22122 2.22810 2.24480 Alpha virt. eigenvalues -- 2.25286 2.26457 2.26856 2.27574 2.28621 Alpha virt. eigenvalues -- 2.29425 2.29751 2.30773 2.32627 2.34042 Alpha virt. eigenvalues -- 2.34564 2.35757 2.36373 2.37751 2.38023 Alpha virt. eigenvalues -- 2.39923 2.41592 2.42531 2.43844 2.44595 Alpha virt. eigenvalues -- 2.45779 2.47309 2.49185 2.49417 2.50458 Alpha virt. eigenvalues -- 2.53418 2.54050 2.54873 2.55882 2.56698 Alpha virt. eigenvalues -- 2.58245 2.59692 2.62147 2.62317 2.64514 Alpha virt. eigenvalues -- 2.65146 2.65829 2.67751 2.68814 2.70049 Alpha virt. eigenvalues -- 2.71558 2.73612 2.74057 2.75227 2.75994 Alpha virt. eigenvalues -- 2.76653 2.79358 2.79977 2.83384 2.85000 Alpha virt. eigenvalues -- 2.88667 2.89157 2.92997 2.94018 2.95810 Alpha virt. eigenvalues -- 2.98476 3.01501 3.02367 3.03390 3.05195 Alpha virt. eigenvalues -- 3.06070 3.06977 3.10191 3.11663 3.14027 Alpha virt. eigenvalues -- 3.15171 3.18747 3.21956 3.24126 3.24793 Alpha virt. eigenvalues -- 3.26711 3.27424 3.28935 3.29609 3.30719 Alpha virt. eigenvalues -- 3.31861 3.33120 3.34450 3.34992 3.36938 Alpha virt. eigenvalues -- 3.39041 3.40263 3.42799 3.43231 3.43758 Alpha virt. eigenvalues -- 3.45520 3.45845 3.47286 3.48622 3.49935 Alpha virt. eigenvalues -- 3.51720 3.52540 3.53492 3.54190 3.55352 Alpha virt. eigenvalues -- 3.56234 3.57439 3.58288 3.58789 3.58895 Alpha virt. eigenvalues -- 3.60427 3.60992 3.62637 3.64030 3.64663 Alpha virt. eigenvalues -- 3.65002 3.67385 3.69200 3.69999 3.70430 Alpha virt. eigenvalues -- 3.72013 3.73111 3.73480 3.75207 3.75659 Alpha virt. eigenvalues -- 3.76721 3.77603 3.78745 3.80057 3.80247 Alpha virt. eigenvalues -- 3.80967 3.81997 3.82747 3.83278 3.84644 Alpha virt. eigenvalues -- 3.85740 3.88563 3.90165 3.90855 3.91785 Alpha virt. eigenvalues -- 3.92223 3.93828 3.94919 3.97332 3.97411 Alpha virt. eigenvalues -- 3.98635 3.99227 4.00737 4.02524 4.03766 Alpha virt. eigenvalues -- 4.04284 4.05961 4.07235 4.07690 4.08611 Alpha virt. eigenvalues -- 4.09430 4.09797 4.10287 4.11522 4.12603 Alpha virt. eigenvalues -- 4.13276 4.14551 4.15911 4.17432 4.18782 Alpha virt. eigenvalues -- 4.20176 4.21138 4.22995 4.23168 4.24798 Alpha virt. eigenvalues -- 4.25118 4.28485 4.29641 4.30444 4.32602 Alpha virt. eigenvalues -- 4.33832 4.35856 4.36697 4.37700 4.38084 Alpha virt. eigenvalues -- 4.41671 4.42189 4.43675 4.45130 4.46429 Alpha virt. eigenvalues -- 4.47303 4.48751 4.50069 4.51560 4.54256 Alpha virt. eigenvalues -- 4.55177 4.56095 4.56542 4.57755 4.58419 Alpha virt. eigenvalues -- 4.59071 4.62267 4.62581 4.63240 4.64474 Alpha virt. eigenvalues -- 4.66317 4.66932 4.68621 4.69541 4.69894 Alpha virt. eigenvalues -- 4.70947 4.72352 4.73785 4.74356 4.77127 Alpha virt. eigenvalues -- 4.78278 4.80089 4.80953 4.83108 4.83564 Alpha virt. eigenvalues -- 4.86429 4.87318 4.88798 4.89807 4.91977 Alpha virt. eigenvalues -- 4.93546 4.94268 4.95925 4.97411 4.98382 Alpha virt. eigenvalues -- 5.00645 5.02802 5.04343 5.05452 5.06165 Alpha virt. eigenvalues -- 5.07810 5.08973 5.10556 5.11207 5.12551 Alpha virt. eigenvalues -- 5.13748 5.15115 5.17022 5.17866 5.18484 Alpha virt. eigenvalues -- 5.18945 5.21374 5.21655 5.23920 5.25216 Alpha virt. eigenvalues -- 5.26300 5.27030 5.28806 5.29299 5.30446 Alpha virt. eigenvalues -- 5.32790 5.33915 5.34809 5.35507 5.39251 Alpha virt. eigenvalues -- 5.41474 5.42544 5.45995 5.46583 5.49237 Alpha virt. eigenvalues -- 5.50501 5.52869 5.53530 5.55924 5.56929 Alpha virt. eigenvalues -- 5.60791 5.61069 5.62576 5.66184 5.67339 Alpha virt. eigenvalues -- 5.71194 5.75810 5.79392 5.82054 5.84629 Alpha virt. eigenvalues -- 5.84826 5.88054 5.89969 5.92243 5.94303 Alpha virt. eigenvalues -- 5.95182 5.97680 5.98774 6.00690 6.01930 Alpha virt. eigenvalues -- 6.04789 6.05592 6.07173 6.10006 6.13297 Alpha virt. eigenvalues -- 6.15894 6.16795 6.25643 6.28528 6.29897 Alpha virt. eigenvalues -- 6.31329 6.34388 6.36387 6.38588 6.45418 Alpha virt. eigenvalues -- 6.47742 6.50348 6.51388 6.52638 6.58129 Alpha virt. eigenvalues -- 6.60391 6.62490 6.64370 6.64781 6.66001 Alpha virt. eigenvalues -- 6.66756 6.69962 6.71426 6.74070 6.74271 Alpha virt. eigenvalues -- 6.77870 6.80987 6.82083 6.84348 6.86408 Alpha virt. eigenvalues -- 6.92297 6.93580 6.94877 6.95690 6.98616 Alpha virt. eigenvalues -- 7.00608 7.05925 7.07556 7.11741 7.14857 Alpha virt. eigenvalues -- 7.19197 7.21839 7.24767 7.27955 7.30094 Alpha virt. eigenvalues -- 7.36575 7.36899 7.42870 7.48941 7.52840 Alpha virt. eigenvalues -- 7.62249 7.75110 7.83970 7.87519 8.02012 Alpha virt. eigenvalues -- 8.22766 8.39735 8.42610 13.81363 15.20679 Alpha virt. eigenvalues -- 15.61486 15.84564 17.66347 17.84423 17.97696 Alpha virt. eigenvalues -- 18.09588 18.81612 19.91374 Beta occ. eigenvalues -- -19.35769 -19.32292 -19.32063 -19.30065 -10.36643 Beta occ. eigenvalues -- -10.35589 -10.30302 -10.28906 -10.28182 -10.27983 Beta occ. eigenvalues -- -1.27468 -1.24743 -1.03373 -0.97174 -0.87915 Beta occ. eigenvalues -- -0.85811 -0.80643 -0.80073 -0.70830 -0.66093 Beta occ. eigenvalues -- -0.63539 -0.60631 -0.59503 -0.58341 -0.55839 Beta occ. eigenvalues -- -0.53511 -0.52820 -0.50996 -0.50455 -0.49181 Beta occ. eigenvalues -- -0.48515 -0.47465 -0.46537 -0.46384 -0.43866 Beta occ. eigenvalues -- -0.42901 -0.42264 -0.39783 -0.36643 -0.34209 Beta virt. eigenvalues -- -0.02609 0.02527 0.03331 0.03801 0.04016 Beta virt. eigenvalues -- 0.05135 0.05350 0.05464 0.06184 0.06393 Beta virt. eigenvalues -- 0.07550 0.07624 0.08004 0.09071 0.09707 Beta virt. eigenvalues -- 0.09882 0.10904 0.10970 0.11355 0.11999 Beta virt. eigenvalues -- 0.12699 0.12787 0.13064 0.13508 0.13790 Beta virt. eigenvalues -- 0.14079 0.14355 0.14852 0.15426 0.15836 Beta virt. eigenvalues -- 0.16005 0.16871 0.17100 0.17376 0.18200 Beta virt. eigenvalues -- 0.18545 0.18853 0.19219 0.19766 0.20731 Beta virt. eigenvalues -- 0.20870 0.21359 0.21722 0.22135 0.22560 Beta virt. eigenvalues -- 0.23388 0.23574 0.24189 0.24405 0.24907 Beta virt. eigenvalues -- 0.25277 0.25470 0.26190 0.26316 0.26974 Beta virt. eigenvalues -- 0.27352 0.27816 0.28821 0.29173 0.29330 Beta virt. eigenvalues -- 0.29740 0.30172 0.30287 0.31195 0.31381 Beta virt. eigenvalues -- 0.32106 0.32828 0.33037 0.33634 0.34200 Beta virt. eigenvalues -- 0.34378 0.34484 0.35465 0.36047 0.36502 Beta virt. eigenvalues -- 0.36810 0.36965 0.37280 0.38223 0.38511 Beta virt. eigenvalues -- 0.39063 0.39211 0.39646 0.39809 0.40375 Beta virt. eigenvalues -- 0.40520 0.41457 0.41589 0.41705 0.42274 Beta virt. eigenvalues -- 0.43016 0.43173 0.43590 0.44194 0.44304 Beta virt. eigenvalues -- 0.44679 0.44817 0.45746 0.46332 0.46624 Beta virt. eigenvalues -- 0.47042 0.47243 0.47488 0.48410 0.48816 Beta virt. eigenvalues -- 0.49030 0.49273 0.50125 0.50298 0.50751 Beta virt. eigenvalues -- 0.51864 0.52218 0.52641 0.52981 0.53427 Beta virt. eigenvalues -- 0.53891 0.54807 0.55081 0.55394 0.56232 Beta virt. eigenvalues -- 0.56433 0.57083 0.57219 0.57695 0.58757 Beta virt. eigenvalues -- 0.59127 0.59385 0.60290 0.60923 0.61782 Beta virt. eigenvalues -- 0.62269 0.62495 0.63357 0.63760 0.63920 Beta virt. eigenvalues -- 0.64848 0.65890 0.66413 0.67079 0.67487 Beta virt. eigenvalues -- 0.68963 0.69181 0.69435 0.70239 0.70580 Beta virt. eigenvalues -- 0.71263 0.71932 0.72720 0.73497 0.73834 Beta virt. eigenvalues -- 0.74432 0.74978 0.75929 0.76453 0.76886 Beta virt. eigenvalues -- 0.77122 0.77272 0.78723 0.79452 0.79535 Beta virt. eigenvalues -- 0.80374 0.80870 0.81842 0.82298 0.82709 Beta virt. eigenvalues -- 0.83144 0.83745 0.84078 0.84631 0.85671 Beta virt. eigenvalues -- 0.86398 0.86875 0.87057 0.87823 0.87981 Beta virt. eigenvalues -- 0.88696 0.89601 0.90147 0.90399 0.90907 Beta virt. eigenvalues -- 0.91354 0.91994 0.92390 0.92788 0.93366 Beta virt. eigenvalues -- 0.93673 0.94235 0.95232 0.95584 0.96462 Beta virt. eigenvalues -- 0.96843 0.97366 0.97830 0.98528 0.99039 Beta virt. eigenvalues -- 0.99340 0.99545 1.00357 1.00753 1.01655 Beta virt. eigenvalues -- 1.02010 1.02585 1.03041 1.03575 1.04487 Beta virt. eigenvalues -- 1.04614 1.05621 1.06174 1.06760 1.07216 Beta virt. eigenvalues -- 1.08554 1.08742 1.09600 1.10058 1.10617 Beta virt. eigenvalues -- 1.10875 1.11567 1.12598 1.13099 1.14073 Beta virt. eigenvalues -- 1.14164 1.15292 1.15960 1.16236 1.16534 Beta virt. eigenvalues -- 1.17535 1.18188 1.18634 1.18987 1.19534 Beta virt. eigenvalues -- 1.20208 1.20914 1.21505 1.22381 1.23227 Beta virt. eigenvalues -- 1.23500 1.24849 1.25503 1.25939 1.27312 Beta virt. eigenvalues -- 1.27887 1.28906 1.29478 1.30046 1.30619 Beta virt. eigenvalues -- 1.31365 1.32516 1.32766 1.34109 1.34812 Beta virt. eigenvalues -- 1.35330 1.36248 1.36592 1.37522 1.38239 Beta virt. eigenvalues -- 1.38886 1.39822 1.40061 1.41316 1.42046 Beta virt. eigenvalues -- 1.42313 1.42576 1.43571 1.44209 1.44839 Beta virt. eigenvalues -- 1.45641 1.45801 1.46605 1.47691 1.48268 Beta virt. eigenvalues -- 1.48433 1.49666 1.50089 1.51138 1.51270 Beta virt. eigenvalues -- 1.52301 1.52611 1.54923 1.55364 1.56218 Beta virt. eigenvalues -- 1.56353 1.56890 1.57340 1.58478 1.58713 Beta virt. eigenvalues -- 1.59103 1.59785 1.60613 1.61342 1.61613 Beta virt. eigenvalues -- 1.61873 1.62333 1.63087 1.63703 1.64516 Beta virt. eigenvalues -- 1.65194 1.65769 1.65987 1.67001 1.67483 Beta virt. eigenvalues -- 1.68886 1.69396 1.69838 1.70130 1.71169 Beta virt. eigenvalues -- 1.71966 1.72677 1.73006 1.73739 1.74701 Beta virt. eigenvalues -- 1.75666 1.76153 1.77176 1.77985 1.78143 Beta virt. eigenvalues -- 1.79294 1.79407 1.80145 1.80395 1.81132 Beta virt. eigenvalues -- 1.81473 1.82271 1.83647 1.83863 1.86297 Beta virt. eigenvalues -- 1.86567 1.86931 1.87701 1.88440 1.89364 Beta virt. eigenvalues -- 1.90189 1.90991 1.92081 1.92506 1.93030 Beta virt. eigenvalues -- 1.93312 1.93662 1.96921 1.97267 1.99344 Beta virt. eigenvalues -- 2.00381 2.00595 2.00730 2.02512 2.02807 Beta virt. eigenvalues -- 2.03310 2.04485 2.05198 2.05995 2.06725 Beta virt. eigenvalues -- 2.07993 2.08373 2.08545 2.09333 2.11002 Beta virt. eigenvalues -- 2.11568 2.12390 2.12876 2.14199 2.15151 Beta virt. eigenvalues -- 2.16164 2.17335 2.18029 2.19504 2.19992 Beta virt. eigenvalues -- 2.20507 2.21175 2.21825 2.22649 2.23178 Beta virt. eigenvalues -- 2.24848 2.25463 2.26752 2.27297 2.27796 Beta virt. eigenvalues -- 2.28841 2.29745 2.30089 2.30997 2.32810 Beta virt. eigenvalues -- 2.34192 2.34690 2.36188 2.36445 2.37887 Beta virt. eigenvalues -- 2.38150 2.40218 2.41822 2.42710 2.43982 Beta virt. eigenvalues -- 2.44796 2.45899 2.47414 2.49309 2.49708 Beta virt. eigenvalues -- 2.50682 2.53478 2.54312 2.55005 2.56048 Beta virt. eigenvalues -- 2.57039 2.58531 2.59867 2.62276 2.62806 Beta virt. eigenvalues -- 2.64827 2.65395 2.66015 2.67815 2.69139 Beta virt. eigenvalues -- 2.70335 2.71957 2.73736 2.74262 2.75420 Beta virt. eigenvalues -- 2.76122 2.76827 2.79417 2.80247 2.83678 Beta virt. eigenvalues -- 2.85168 2.88787 2.89191 2.93232 2.94241 Beta virt. eigenvalues -- 2.96109 2.98533 3.01974 3.02544 3.03510 Beta virt. eigenvalues -- 3.05324 3.06269 3.07221 3.10302 3.11949 Beta virt. eigenvalues -- 3.14363 3.15241 3.18822 3.22158 3.24635 Beta virt. eigenvalues -- 3.25070 3.26807 3.27604 3.29019 3.30073 Beta virt. eigenvalues -- 3.30857 3.32176 3.33348 3.34510 3.35226 Beta virt. eigenvalues -- 3.37052 3.39190 3.40414 3.42864 3.43327 Beta virt. eigenvalues -- 3.43929 3.45602 3.45990 3.47364 3.48920 Beta virt. eigenvalues -- 3.49980 3.51756 3.52672 3.53724 3.54239 Beta virt. eigenvalues -- 3.55438 3.56360 3.57468 3.58343 3.58835 Beta virt. eigenvalues -- 3.58993 3.60493 3.61031 3.62652 3.64116 Beta virt. eigenvalues -- 3.64750 3.65080 3.67426 3.69235 3.70021 Beta virt. eigenvalues -- 3.70452 3.72045 3.73153 3.73505 3.75255 Beta virt. eigenvalues -- 3.75709 3.76781 3.77640 3.78829 3.80143 Beta virt. eigenvalues -- 3.80313 3.80998 3.82053 3.82804 3.83311 Beta virt. eigenvalues -- 3.84692 3.85843 3.88628 3.90234 3.90898 Beta virt. eigenvalues -- 3.91837 3.92271 3.93877 3.94992 3.97371 Beta virt. eigenvalues -- 3.97449 3.98704 3.99317 4.00828 4.02570 Beta virt. eigenvalues -- 4.03807 4.04355 4.06052 4.07290 4.07801 Beta virt. eigenvalues -- 4.08673 4.09505 4.09832 4.10377 4.11563 Beta virt. eigenvalues -- 4.12661 4.13315 4.14593 4.15960 4.17535 Beta virt. eigenvalues -- 4.18886 4.20222 4.21330 4.23031 4.23218 Beta virt. eigenvalues -- 4.24873 4.25163 4.28528 4.29733 4.30488 Beta virt. eigenvalues -- 4.32645 4.33943 4.36026 4.36873 4.37782 Beta virt. eigenvalues -- 4.38281 4.41984 4.42501 4.44136 4.45279 Beta virt. eigenvalues -- 4.46545 4.47417 4.48804 4.50126 4.51644 Beta virt. eigenvalues -- 4.54489 4.55298 4.56311 4.56736 4.58101 Beta virt. eigenvalues -- 4.58450 4.59103 4.62473 4.62687 4.63394 Beta virt. eigenvalues -- 4.64711 4.66523 4.67619 4.68718 4.69800 Beta virt. eigenvalues -- 4.70233 4.71196 4.73016 4.73910 4.74526 Beta virt. eigenvalues -- 4.77288 4.78652 4.80166 4.81896 4.83182 Beta virt. eigenvalues -- 4.83845 4.86638 4.87358 4.89031 4.90051 Beta virt. eigenvalues -- 4.92434 4.93668 4.94433 4.96159 4.97507 Beta virt. eigenvalues -- 4.98605 5.00854 5.02872 5.04401 5.05605 Beta virt. eigenvalues -- 5.06190 5.07883 5.09049 5.10603 5.11312 Beta virt. eigenvalues -- 5.12643 5.13809 5.15142 5.17104 5.17914 Beta virt. eigenvalues -- 5.18582 5.18986 5.21400 5.21707 5.24026 Beta virt. eigenvalues -- 5.25245 5.26387 5.27070 5.28904 5.29351 Beta virt. eigenvalues -- 5.30470 5.32845 5.33950 5.34916 5.35552 Beta virt. eigenvalues -- 5.39296 5.41519 5.42569 5.46024 5.46614 Beta virt. eigenvalues -- 5.49290 5.50571 5.52919 5.53593 5.55980 Beta virt. eigenvalues -- 5.56973 5.60830 5.61115 5.62620 5.66350 Beta virt. eigenvalues -- 5.67361 5.71229 5.76228 5.79743 5.82232 Beta virt. eigenvalues -- 5.84722 5.85107 5.88121 5.90049 5.92664 Beta virt. eigenvalues -- 5.94390 5.95379 5.97785 5.98854 6.01181 Beta virt. eigenvalues -- 6.02671 6.05467 6.06316 6.07970 6.10363 Beta virt. eigenvalues -- 6.13751 6.16138 6.16944 6.27764 6.30635 Beta virt. eigenvalues -- 6.31414 6.32871 6.36088 6.36952 6.39547 Beta virt. eigenvalues -- 6.45940 6.47915 6.50741 6.52375 6.54804 Beta virt. eigenvalues -- 6.58506 6.60680 6.63649 6.65046 6.65557 Beta virt. eigenvalues -- 6.67142 6.68393 6.70578 6.71816 6.74266 Beta virt. eigenvalues -- 6.74789 6.78608 6.81897 6.84718 6.87368 Beta virt. eigenvalues -- 6.90480 6.92464 6.94832 6.95100 6.95773 Beta virt. eigenvalues -- 7.00603 7.03371 7.05993 7.09405 7.12017 Beta virt. eigenvalues -- 7.14924 7.20738 7.24934 7.25693 7.28694 Beta virt. eigenvalues -- 7.30601 7.36702 7.39596 7.44362 7.49046 Beta virt. eigenvalues -- 7.55797 7.62309 7.75117 7.84162 7.88457 Beta virt. eigenvalues -- 8.03264 8.22779 8.39735 8.43625 13.84159 Beta virt. eigenvalues -- 15.20696 15.62783 15.84635 17.66356 17.84436 Beta virt. eigenvalues -- 17.97728 18.09578 18.81621 19.91404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414925 0.436930 -0.025645 -0.022554 -0.075977 -0.048388 2 C 0.436930 6.921882 0.205190 0.601242 -0.858567 -0.004591 3 H -0.025645 0.205190 0.457859 -0.056224 0.094784 0.009848 4 H -0.022554 0.601242 -0.056224 0.533568 -0.205412 0.036053 5 C -0.075977 -0.858567 0.094784 -0.205412 7.898605 -0.668754 6 C -0.048388 -0.004591 0.009848 0.036053 -0.668754 6.754355 7 H -0.024602 -0.066587 0.010014 -0.005095 -0.096591 0.480053 8 H 0.004049 0.082161 0.002492 0.010273 -0.157698 0.341008 9 C 0.006637 -0.008230 -0.011719 -0.004784 0.040845 -0.152107 10 H 0.003585 0.030561 -0.019250 0.010836 -0.036130 -0.096660 11 C 0.000974 -0.023191 0.006550 -0.001517 -0.011251 0.052053 12 H 0.000785 -0.000386 0.000253 -0.000187 0.002411 -0.019393 13 H 0.001162 0.001645 -0.000331 -0.000214 0.001042 -0.007857 14 H -0.000525 -0.002659 0.001085 -0.000122 0.007621 -0.009668 15 C 0.021667 -0.122034 -0.001996 -0.093343 -0.629231 -0.151540 16 H -0.001388 -0.003265 -0.000241 0.000580 0.062165 -0.019417 17 H 0.001780 -0.013479 0.001150 -0.009077 -0.138877 -0.043942 18 H 0.000779 -0.048655 -0.002163 -0.015435 -0.112031 0.009516 19 O 0.022441 0.125859 -0.005231 0.022492 -0.556045 -0.006991 20 O 0.009819 0.087643 0.002717 -0.015257 -0.253217 -0.013861 21 O -0.003376 0.023087 0.002470 0.002595 -0.072412 0.016178 22 O 0.001003 -0.008309 -0.004186 -0.000155 0.014462 -0.022452 23 H 0.000098 0.001727 0.000538 0.000309 -0.002828 0.002641 7 8 9 10 11 12 1 H -0.024602 0.004049 0.006637 0.003585 0.000974 0.000785 2 C -0.066587 0.082161 -0.008230 0.030561 -0.023191 -0.000386 3 H 0.010014 0.002492 -0.011719 -0.019250 0.006550 0.000253 4 H -0.005095 0.010273 -0.004784 0.010836 -0.001517 -0.000187 5 C -0.096591 -0.157698 0.040845 -0.036130 -0.011251 0.002411 6 C 0.480053 0.341008 -0.152107 -0.096660 0.052053 -0.019393 7 H 0.545721 -0.125133 0.006986 -0.050013 0.028091 -0.001057 8 H -0.125133 0.819115 -0.067713 0.064675 -0.076962 -0.016877 9 C 0.006986 -0.067713 5.877584 0.359310 -0.558161 -0.024424 10 H -0.050013 0.064675 0.359310 0.790115 -0.199197 -0.010382 11 C 0.028091 -0.076962 -0.558161 -0.199197 6.641522 0.457457 12 H -0.001057 -0.016877 -0.024424 -0.010382 0.457457 0.370250 13 H -0.006732 -0.008096 -0.024721 -0.009186 0.384938 0.005852 14 H 0.008242 -0.010255 -0.046936 -0.040350 0.455929 -0.003572 15 C 0.034648 -0.154286 -0.050616 -0.010350 0.010302 0.003877 16 H -0.000021 0.011881 -0.004350 0.004166 -0.001445 0.000233 17 H 0.006307 -0.048957 -0.001622 -0.002785 0.000425 0.000450 18 H 0.002130 -0.008908 -0.000789 -0.000327 0.001507 0.000086 19 O 0.020353 0.007759 -0.012428 0.008571 -0.000177 0.000422 20 O -0.007142 0.000849 -0.000147 0.000253 -0.001005 -0.000121 21 O 0.001254 -0.009099 0.016522 -0.019662 0.006912 -0.000335 22 O -0.003092 -0.009653 -0.192261 0.019227 0.066022 0.005997 23 H -0.000242 0.000581 0.005415 0.035245 -0.018478 -0.001033 13 14 15 16 17 18 1 H 0.001162 -0.000525 0.021667 -0.001388 0.001780 0.000779 2 C 0.001645 -0.002659 -0.122034 -0.003265 -0.013479 -0.048655 3 H -0.000331 0.001085 -0.001996 -0.000241 0.001150 -0.002163 4 H -0.000214 -0.000122 -0.093343 0.000580 -0.009077 -0.015435 5 C 0.001042 0.007621 -0.629231 0.062165 -0.138877 -0.112031 6 C -0.007857 -0.009668 -0.151540 -0.019417 -0.043942 0.009516 7 H -0.006732 0.008242 0.034648 -0.000021 0.006307 0.002130 8 H -0.008096 -0.010255 -0.154286 0.011881 -0.048957 -0.008908 9 C -0.024721 -0.046936 -0.050616 -0.004350 -0.001622 -0.000789 10 H -0.009186 -0.040350 -0.010350 0.004166 -0.002785 -0.000327 11 C 0.384938 0.455929 0.010302 -0.001445 0.000425 0.001507 12 H 0.005852 -0.003572 0.003877 0.000233 0.000450 0.000086 13 H 0.406199 -0.014549 0.001478 -0.000333 -0.000019 0.000131 14 H -0.014549 0.391566 -0.001840 -0.000426 0.000063 -0.000002 15 C 0.001478 -0.001840 7.072763 0.242452 0.568696 0.516742 16 H -0.000333 -0.000426 0.242452 0.348334 -0.026241 -0.011550 17 H -0.000019 0.000063 0.568696 -0.026241 0.411220 0.023239 18 H 0.000131 -0.000002 0.516742 -0.011550 0.023239 0.364811 19 O 0.000325 -0.000495 0.113676 0.001841 0.027795 0.002755 20 O -0.000125 -0.000051 0.056409 -0.000641 0.010196 0.014794 21 O 0.005580 -0.011377 -0.002748 0.009124 0.001649 -0.003179 22 O 0.007130 -0.019108 0.006962 0.000701 0.000979 0.000519 23 H -0.000758 -0.001591 0.000407 -0.000277 -0.000047 -0.000033 19 20 21 22 23 1 H 0.022441 0.009819 -0.003376 0.001003 0.000098 2 C 0.125859 0.087643 0.023087 -0.008309 0.001727 3 H -0.005231 0.002717 0.002470 -0.004186 0.000538 4 H 0.022492 -0.015257 0.002595 -0.000155 0.000309 5 C -0.556045 -0.253217 -0.072412 0.014462 -0.002828 6 C -0.006991 -0.013861 0.016178 -0.022452 0.002641 7 H 0.020353 -0.007142 0.001254 -0.003092 -0.000242 8 H 0.007759 0.000849 -0.009099 -0.009653 0.000581 9 C -0.012428 -0.000147 0.016522 -0.192261 0.005415 10 H 0.008571 0.000253 -0.019662 0.019227 0.035245 11 C -0.000177 -0.001005 0.006912 0.066022 -0.018478 12 H 0.000422 -0.000121 -0.000335 0.005997 -0.001033 13 H 0.000325 -0.000125 0.005580 0.007130 -0.000758 14 H -0.000495 -0.000051 -0.011377 -0.019108 -0.001591 15 C 0.113676 0.056409 -0.002748 0.006962 0.000407 16 H 0.001841 -0.000641 0.009124 0.000701 -0.000277 17 H 0.027795 0.010196 0.001649 0.000979 -0.000047 18 H 0.002755 0.014794 -0.003179 0.000519 -0.000033 19 O 8.837622 -0.300609 0.004943 0.000177 -0.000010 20 O -0.300609 8.850936 0.000291 -0.000072 0.000062 21 O 0.004943 0.000291 8.649554 -0.179193 0.017795 22 O 0.000177 -0.000072 -0.179193 8.468180 0.204257 23 H -0.000010 0.000062 0.017795 0.204257 0.588862 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003749 -0.007514 -0.003507 0.001257 -0.001052 0.002719 2 C -0.007514 -0.078661 0.030122 -0.026897 0.082154 -0.002088 3 H -0.003507 0.030122 -0.008264 0.009712 -0.015348 0.001621 4 H 0.001257 -0.026897 0.009712 -0.017207 0.020165 -0.001957 5 C -0.001052 0.082154 -0.015348 0.020165 -0.105400 -0.034068 6 C 0.002719 -0.002088 0.001621 -0.001957 -0.034068 0.076270 7 H 0.000037 0.005867 -0.001242 0.000915 -0.001117 -0.008105 8 H -0.001772 -0.010152 0.002951 -0.001501 -0.034554 0.010355 9 C 0.002932 -0.000083 -0.002817 0.000165 -0.014733 -0.013532 10 H 0.001311 -0.004500 0.000293 -0.000663 -0.005223 -0.008592 11 C 0.000493 0.000560 -0.001110 0.000306 0.001534 0.001669 12 H 0.000154 -0.000069 -0.000276 0.000077 -0.000652 -0.005087 13 H -0.000006 -0.000232 -0.000017 -0.000003 0.000294 0.000390 14 H 0.000044 0.000135 -0.000048 0.000015 0.000060 0.000585 15 C 0.002080 0.040268 -0.012239 0.013199 0.062372 -0.025767 16 H -0.000053 -0.007684 0.000048 -0.001272 -0.003554 -0.002994 17 H 0.000097 0.005624 -0.000622 0.001038 0.005983 0.001411 18 H 0.000231 0.006106 -0.001212 0.002136 0.004905 -0.002381 19 O 0.004831 -0.032482 -0.000999 -0.004068 0.021147 0.041599 20 O -0.004630 -0.001032 0.002477 0.000639 0.004100 -0.011923 21 O -0.000479 -0.000827 0.001162 -0.000207 0.000024 0.001522 22 O -0.000048 0.000160 0.000177 -0.000025 -0.000086 0.000807 23 H 0.000018 0.000303 -0.000101 0.000036 -0.000173 0.000027 7 8 9 10 11 12 1 H 0.000037 -0.001772 0.002932 0.001311 0.000493 0.000154 2 C 0.005867 -0.010152 -0.000083 -0.004500 0.000560 -0.000069 3 H -0.001242 0.002951 -0.002817 0.000293 -0.001110 -0.000276 4 H 0.000915 -0.001501 0.000165 -0.000663 0.000306 0.000077 5 C -0.001117 -0.034554 -0.014733 -0.005223 0.001534 -0.000652 6 C -0.008105 0.010355 -0.013532 -0.008592 0.001669 -0.005087 7 H 0.004936 -0.006572 0.003949 0.003866 -0.000125 0.002019 8 H -0.006572 0.039154 0.003497 -0.007420 -0.007506 -0.005064 9 C 0.003949 0.003497 0.007715 0.003966 0.000612 0.002759 10 H 0.003866 -0.007420 0.003966 0.008497 0.004349 0.003065 11 C -0.000125 -0.007506 0.000612 0.004349 0.000472 0.001350 12 H 0.002019 -0.005064 0.002759 0.003065 0.001350 0.003224 13 H -0.000824 0.000589 0.000511 0.000178 -0.000340 -0.000570 14 H -0.000064 0.000166 -0.000032 -0.000419 -0.000466 -0.000383 15 C -0.004511 0.009654 0.000293 0.003426 -0.000329 -0.000035 16 H 0.000356 -0.004251 0.000602 0.000640 0.000323 0.000077 17 H -0.000343 0.003475 -0.000789 0.000202 -0.000305 -0.000019 18 H -0.000338 0.001202 0.000202 0.000104 0.000014 -0.000025 19 O -0.001002 0.004221 0.003350 0.000791 0.000202 0.000260 20 O 0.000934 0.000254 -0.000198 -0.000098 -0.000146 -0.000030 21 O -0.000679 0.003044 -0.000396 -0.002285 -0.000552 -0.000428 22 O -0.000175 0.001170 -0.000165 -0.001122 -0.000719 -0.000268 23 H -0.000003 -0.000002 -0.000035 0.000244 0.000024 0.000008 13 14 15 16 17 18 1 H -0.000006 0.000044 0.002080 -0.000053 0.000097 0.000231 2 C -0.000232 0.000135 0.040268 -0.007684 0.005624 0.006106 3 H -0.000017 -0.000048 -0.012239 0.000048 -0.000622 -0.001212 4 H -0.000003 0.000015 0.013199 -0.001272 0.001038 0.002136 5 C 0.000294 0.000060 0.062372 -0.003554 0.005983 0.004905 6 C 0.000390 0.000585 -0.025767 -0.002994 0.001411 -0.002381 7 H -0.000824 -0.000064 -0.004511 0.000356 -0.000343 -0.000338 8 H 0.000589 0.000166 0.009654 -0.004251 0.003475 0.001202 9 C 0.000511 -0.000032 0.000293 0.000602 -0.000789 0.000202 10 H 0.000178 -0.000419 0.003426 0.000640 0.000202 0.000104 11 C -0.000340 -0.000466 -0.000329 0.000323 -0.000305 0.000014 12 H -0.000570 -0.000383 -0.000035 0.000077 -0.000019 -0.000025 13 H 0.000376 -0.000178 -0.000086 0.000001 -0.000013 0.000003 14 H -0.000178 0.000584 -0.000092 0.000006 -0.000018 -0.000003 15 C -0.000086 -0.000092 -0.053687 0.017636 -0.013838 -0.009704 16 H 0.000001 0.000006 0.017636 -0.006388 0.002434 0.004268 17 H -0.000013 -0.000018 -0.013838 0.002434 -0.000453 -0.002018 18 H 0.000003 -0.000003 -0.009704 0.004268 -0.002018 -0.004634 19 O -0.000044 0.000009 -0.033207 -0.000271 -0.000561 -0.002807 20 O -0.000020 -0.000006 0.005038 0.002011 -0.003072 0.000747 21 O 0.000024 0.000088 -0.000866 -0.000807 0.000265 -0.000011 22 O 0.000001 0.000020 -0.000399 -0.000136 -0.000023 -0.000008 23 H -0.000002 -0.000010 -0.000153 0.000061 -0.000025 -0.000029 19 20 21 22 23 1 H 0.004831 -0.004630 -0.000479 -0.000048 0.000018 2 C -0.032482 -0.001032 -0.000827 0.000160 0.000303 3 H -0.000999 0.002477 0.001162 0.000177 -0.000101 4 H -0.004068 0.000639 -0.000207 -0.000025 0.000036 5 C 0.021147 0.004100 0.000024 -0.000086 -0.000173 6 C 0.041599 -0.011923 0.001522 0.000807 0.000027 7 H -0.001002 0.000934 -0.000679 -0.000175 -0.000003 8 H 0.004221 0.000254 0.003044 0.001170 -0.000002 9 C 0.003350 -0.000198 -0.000396 -0.000165 -0.000035 10 H 0.000791 -0.000098 -0.002285 -0.001122 0.000244 11 C 0.000202 -0.000146 -0.000552 -0.000719 0.000024 12 H 0.000260 -0.000030 -0.000428 -0.000268 0.000008 13 H -0.000044 -0.000020 0.000024 0.000001 -0.000002 14 H 0.000009 -0.000006 0.000088 0.000020 -0.000010 15 C -0.033207 0.005038 -0.000866 -0.000399 -0.000153 16 H -0.000271 0.002011 -0.000807 -0.000136 0.000061 17 H -0.000561 -0.003072 0.000265 -0.000023 -0.000025 18 H -0.002807 0.000747 -0.000011 -0.000008 -0.000029 19 O 0.468897 -0.176520 -0.000058 -0.000004 0.000003 20 O -0.176520 0.889910 -0.000105 -0.000011 -0.000003 21 O -0.000058 -0.000105 0.001007 0.000349 -0.000013 22 O -0.000004 -0.000011 0.000349 0.000578 -0.000141 23 H 0.000003 -0.000003 -0.000013 -0.000141 -0.000010 Mulliken charges and spin densities: 1 2 1 H 0.275820 0.000893 2 C -1.357974 -0.000919 3 H 0.332035 0.000763 4 H 0.211428 -0.004139 5 C 1.753085 -0.013224 6 C -0.436083 0.022483 7 H 0.242510 -0.002223 8 H 0.348796 0.000939 9 C 0.847708 -0.002228 10 H 0.167747 0.000610 11 C -1.221300 0.000309 12 H 0.229697 0.000088 13 H 0.257439 0.000034 14 H 0.299020 -0.000006 15 C -1.432094 -0.000946 16 H 0.388119 0.001054 17 H 0.231100 -0.001571 18 H 0.266063 -0.003250 19 O -0.315045 0.293288 20 O -0.441723 0.708316 21 O -0.456570 -0.000229 22 O -0.357136 -0.000067 23 H 0.167358 0.000025 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.538691 -0.003402 5 C 1.753085 -0.013224 6 C 0.155222 0.021199 9 C 1.015455 -0.001618 11 C -0.435144 0.000425 15 C -0.546812 -0.004712 19 O -0.315045 0.293288 20 O -0.441723 0.708316 21 O -0.456570 -0.000229 22 O -0.189778 -0.000043 Electronic spatial extent (au): = 1828.0319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0785 Y= -0.6751 Z= 1.5168 Tot= 2.6602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1972 YY= -56.9356 ZZ= -59.3611 XY= 2.6136 XZ= 2.8460 YZ= -2.1868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0326 YY= 7.2291 ZZ= 4.8035 XY= 2.6136 XZ= 2.8460 YZ= -2.1868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4304 YYY= -14.0288 ZZZ= -1.9911 XYY= 10.8911 XXY= -9.9580 XXZ= 8.2510 XZZ= -2.3895 YZZ= -0.9018 YYZ= 5.7743 XYZ= -7.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1752.8648 YYYY= -415.6079 ZZZZ= -256.2466 XXXY= 1.3524 XXXZ= 17.2069 YYYX= -53.4709 YYYZ= -7.1884 ZZZX= 2.1433 ZZZY= -3.0119 XXYY= -312.8289 XXZZ= -296.1897 YYZZ= -113.5933 XXYZ= -16.6200 YYXZ= 12.5371 ZZXY= -11.2494 N-N= 5.984161347447D+02 E-N=-2.454600255913D+03 KE= 5.340838056848D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.95042 -0.33913 -0.31702 2 C(13) 0.00309 3.47836 1.24117 1.16026 3 H(1) -0.00035 -1.56912 -0.55990 -0.52340 4 H(1) -0.00021 -0.93204 -0.33257 -0.31089 5 C(13) -0.00940 -10.56345 -3.76930 -3.52359 6 C(13) -0.00114 -1.28353 -0.45800 -0.42814 7 H(1) -0.00021 -0.93813 -0.33475 -0.31293 8 H(1) -0.00001 -0.04659 -0.01662 -0.01554 9 C(13) -0.00074 -0.83393 -0.29757 -0.27817 10 H(1) 0.00007 0.29120 0.10391 0.09713 11 C(13) -0.00004 -0.04152 -0.01482 -0.01385 12 H(1) 0.00000 0.00511 0.00182 0.00170 13 H(1) 0.00000 -0.00351 -0.00125 -0.00117 14 H(1) -0.00002 -0.07343 -0.02620 -0.02449 15 C(13) 0.00225 2.53418 0.90426 0.84531 16 H(1) -0.00044 -1.96217 -0.70015 -0.65451 17 H(1) -0.00024 -1.06592 -0.38035 -0.35555 18 H(1) -0.00011 -0.50632 -0.18067 -0.16889 19 O(17) 0.03920 -23.76126 -8.47861 -7.92590 20 O(17) 0.04005 -24.28015 -8.66376 -8.09899 21 O(17) 0.00002 -0.01456 -0.00519 -0.00486 22 O(17) -0.00004 0.02460 0.00878 0.00821 23 H(1) 0.00000 -0.00078 -0.00028 -0.00026 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000591 -0.004788 0.004196 2 Atom -0.004305 -0.002319 0.006624 3 Atom 0.002307 -0.000609 -0.001699 4 Atom -0.001290 0.000895 0.000395 5 Atom 0.010413 -0.003558 -0.006856 6 Atom 0.009659 -0.005183 -0.004476 7 Atom 0.008066 -0.002758 -0.005308 8 Atom 0.006067 -0.003788 -0.002279 9 Atom 0.002345 -0.001142 -0.001203 10 Atom 0.002756 -0.001524 -0.001232 11 Atom 0.001631 -0.000817 -0.000814 12 Atom 0.001363 -0.000536 -0.000827 13 Atom 0.001397 -0.000673 -0.000724 14 Atom 0.001059 -0.000529 -0.000530 15 Atom -0.004090 0.011643 -0.007554 16 Atom 0.002235 0.000815 -0.003050 17 Atom -0.000588 -0.002036 0.002624 18 Atom -0.002193 0.008784 -0.006592 19 Atom -0.817416 -0.733583 1.550999 20 Atom -1.511553 -1.315795 2.827349 21 Atom 0.002192 -0.001007 -0.001185 22 Atom 0.001047 -0.000548 -0.000499 23 Atom 0.000922 -0.000334 -0.000588 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001066 0.007157 -0.001033 2 Atom -0.002358 0.002296 -0.016839 3 Atom -0.003909 0.002492 -0.002314 4 Atom -0.006106 0.007064 -0.009774 5 Atom -0.008025 0.001200 -0.000458 6 Atom 0.000986 -0.000621 0.000815 7 Atom 0.006875 0.001192 0.000697 8 Atom 0.001799 -0.004316 -0.000769 9 Atom 0.000320 -0.000198 0.000058 10 Atom -0.000163 0.001274 -0.000048 11 Atom 0.000402 0.000014 0.000003 12 Atom 0.000896 0.000236 0.000085 13 Atom 0.000538 -0.000423 -0.000087 14 Atom 0.000207 0.000077 0.000015 15 Atom -0.003649 -0.001992 0.013453 16 Atom -0.004328 -0.001263 0.001539 17 Atom -0.004068 -0.006156 0.005203 18 Atom -0.007747 -0.003391 0.005446 19 Atom -0.032335 0.079898 0.473738 20 Atom 0.007286 0.136157 0.858462 21 Atom -0.001012 -0.000229 0.000167 22 Atom -0.000346 0.000105 0.000000 23 Atom -0.000662 0.000181 -0.000073 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.757 -0.984 -0.920 0.6316 0.6580 -0.4102 1 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 -0.4750 0.7465 0.4660 Bcc 0.0099 5.293 1.889 1.766 0.6128 -0.0995 0.7840 Baa -0.0153 -2.052 -0.732 -0.684 0.0439 0.7944 0.6058 2 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 0.9902 0.0460 -0.1321 Bcc 0.0200 2.685 0.958 0.896 0.1328 -0.6056 0.7846 Baa -0.0037 -1.957 -0.698 -0.653 0.2697 0.7759 0.5703 3 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 -0.6070 -0.3228 0.7262 Bcc 0.0064 3.426 1.222 1.143 0.7476 -0.5420 0.3839 Baa -0.0093 -4.966 -1.772 -1.656 -0.2132 0.6064 0.7661 4 H(1) Bbb -0.0063 -3.339 -1.191 -1.114 0.8489 0.5031 -0.1621 Bcc 0.0156 8.305 2.963 2.770 0.4837 -0.6157 0.6220 Baa -0.0072 -0.971 -0.346 -0.324 0.4144 0.8728 -0.2577 5 C(13) Bbb -0.0069 -0.928 -0.331 -0.309 0.0534 0.2594 0.9643 Bcc 0.0141 1.898 0.677 0.633 0.9085 -0.4134 0.0609 Baa -0.0058 -0.779 -0.278 -0.260 -0.0751 0.8343 -0.5462 6 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 -0.0015 0.5476 0.8367 Bcc 0.0097 1.308 0.467 0.436 0.9972 0.0637 -0.0399 Baa -0.0061 -3.261 -1.164 -1.088 -0.4210 0.8944 -0.1510 7 H(1) Bbb -0.0054 -2.883 -1.029 -0.962 -0.1387 0.1010 0.9852 Bcc 0.0115 6.144 2.192 2.049 0.8964 0.4357 0.0815 Baa -0.0041 -2.195 -0.783 -0.732 0.2195 0.6011 0.7684 8 H(1) Bbb -0.0041 -2.189 -0.781 -0.730 -0.3553 0.7828 -0.5109 Bcc 0.0082 4.384 1.564 1.462 0.9086 0.1608 -0.3854 Baa -0.0013 -0.171 -0.061 -0.057 0.0964 -0.5974 0.7962 9 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 -0.0392 0.7970 0.6027 Bcc 0.0024 0.320 0.114 0.107 0.9946 0.0893 -0.0534 Baa -0.0016 -0.856 -0.305 -0.285 -0.2805 -0.0003 0.9599 10 H(1) Bbb -0.0015 -0.817 -0.291 -0.272 0.0350 0.9993 0.0105 Bcc 0.0031 1.673 0.597 0.558 0.9592 -0.0365 0.2803 Baa -0.0009 -0.118 -0.042 -0.039 -0.1578 0.9874 -0.0087 11 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0071 0.0076 0.9999 Bcc 0.0017 0.228 0.081 0.076 0.9874 0.1578 0.0058 Baa -0.0009 -0.477 -0.170 -0.159 -0.3792 0.9087 0.1745 12 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 -0.0240 -0.1981 0.9799 Bcc 0.0017 0.930 0.332 0.310 0.9250 0.3673 0.0970 Baa -0.0008 -0.438 -0.156 -0.146 0.2929 -0.6689 0.6832 13 H(1) Bbb -0.0008 -0.421 -0.150 -0.140 -0.0370 0.7061 0.7072 Bcc 0.0016 0.858 0.306 0.286 0.9554 0.2324 -0.1820 Baa -0.0006 -0.297 -0.106 -0.099 -0.1153 0.9730 -0.2002 14 H(1) Bbb -0.0005 -0.284 -0.101 -0.095 -0.0724 0.1927 0.9786 Bcc 0.0011 0.582 0.207 0.194 0.9907 0.1273 0.0483 Baa -0.0145 -1.943 -0.693 -0.648 0.0101 -0.4567 0.8896 15 C(13) Bbb -0.0048 -0.648 -0.231 -0.216 0.9845 0.1601 0.0710 Bcc 0.0193 2.591 0.925 0.864 -0.1749 0.8751 0.4512 Baa -0.0036 -1.931 -0.689 -0.644 -0.1306 -0.4364 0.8902 16 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.6588 0.6328 0.4069 Bcc 0.0063 3.372 1.203 1.125 0.7409 -0.6396 -0.2049 Baa -0.0054 -2.908 -1.038 -0.970 0.5072 0.8470 -0.1591 17 H(1) Bbb -0.0053 -2.846 -1.015 -0.949 0.6682 -0.2699 0.6934 Bcc 0.0108 5.753 2.053 1.919 -0.5443 0.4580 0.7028 Baa -0.0086 -4.594 -1.639 -1.532 0.3055 -0.1580 0.9390 18 H(1) Bbb -0.0061 -3.255 -1.161 -1.086 0.8412 0.5068 -0.1884 Bcc 0.0147 7.849 2.801 2.618 -0.4461 0.8475 0.2877 Baa -0.8712 63.040 22.494 21.028 0.6748 0.7197 -0.1630 19 O(17) Bbb -0.7762 56.168 20.042 18.736 0.7374 -0.6664 0.1103 Bcc 1.6474 -119.208 -42.536 -39.764 0.0292 0.1947 0.9804 Baa -1.5253 110.372 39.383 36.816 0.8934 0.4346 -0.1137 20 O(17) Bbb -1.4769 106.866 38.133 35.647 -0.4482 0.8793 -0.1612 Bcc 3.0022 -217.238 -77.516 -72.463 0.0299 0.1950 0.9804 Baa -0.0014 0.098 0.035 0.033 0.2021 0.8275 -0.5238 21 O(17) Bbb -0.0011 0.083 0.030 0.028 0.2060 0.4870 0.8488 Bcc 0.0025 -0.181 -0.065 -0.060 0.9575 -0.2794 -0.0720 Baa -0.0006 0.045 0.016 0.015 0.2103 0.9610 -0.1794 22 O(17) Bbb -0.0005 0.036 0.013 0.012 -0.0244 0.1886 0.9817 Bcc 0.0011 -0.081 -0.029 -0.027 0.9773 -0.2021 0.0631 Baa -0.0006 -0.331 -0.118 -0.110 0.4042 0.8477 -0.3435 23 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 0.0442 0.3570 0.9330 Bcc 0.0012 0.655 0.234 0.218 0.9136 -0.3923 0.1068 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.0038760 873,-0.237004542,2.1492788408\C,1.1114392088,0.5869984894,1.4436811714 \H,0.2915429699,1.2880492992,1.5939434413\H,2.0466742506,1.1046079288, 1.6470477788\C,1.1064162934,0.088296353,0.0105354133\C,-0.036277728,-0 .8834958147,-0.2947654412\H,0.2174922326,-1.8427326282,0.1604949144\H, -0.09114808,-1.0496778525,-1.372406873\C,-1.4198387398,-0.515028627,0. 2232058372\H,-1.3833651589,-0.3509503263,1.3048032411\C,-2.4367551014, -1.5969874079,-0.0923448908\H,-2.1691806826,-2.5226222785,0.4174595272 \H,-2.4688855965,-1.7859695553,-1.1656175439\H,-3.42760833,-1.29584127 87,0.2392497723\C,1.2289517524,1.2190027797,-0.9933543576\H,0.34384494 44,1.848186697,-0.9406531834\H,1.3092129039,0.8230599863,-2.0052840828 \H,2.1118292436,1.8178916192,-0.7788217143\O,2.2885482389,-0.801255116 4,-0.1587034218\O,3.4206408935,-0.1940327676,0.0115298682\O,-1.7619395 908,0.7210785877,-0.4004369946\O,-2.9848651566,1.1817044975,0.16585993 72\H,-2.6829808546,1.9418039573,0.6728877602\\Version=EM64L-G09RevD.01 \State=2-A\HF=-537.184897\S2=0.754638\S2-1=0.\S2A=0.750014\RMSD=3.658e -09\RMSF=1.824e-05\Dipole=-0.8181764,0.2485774,0.6034545\Quadrupole=-8 .9493711,5.2908261,3.658545,1.9824405,-2.0683797,1.6699546\PG=C01 [X(C 6H13O4)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 3 days 19 hours 25 minutes 54.4 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:07:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p037.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.0038760873,-0.237004542,2.1492788408 C,0,1.1114392088,0.5869984894,1.4436811714 H,0,0.2915429699,1.2880492992,1.5939434413 H,0,2.0466742506,1.1046079288,1.6470477788 C,0,1.1064162934,0.088296353,0.0105354133 C,0,-0.036277728,-0.8834958147,-0.2947654412 H,0,0.2174922326,-1.8427326282,0.1604949144 H,0,-0.09114808,-1.0496778525,-1.372406873 C,0,-1.4198387398,-0.515028627,0.2232058372 H,0,-1.3833651589,-0.3509503263,1.3048032411 C,0,-2.4367551014,-1.5969874079,-0.0923448908 H,0,-2.1691806826,-2.5226222785,0.4174595272 H,0,-2.4688855965,-1.7859695553,-1.1656175439 H,0,-3.42760833,-1.2958412787,0.2392497723 C,0,1.2289517524,1.2190027797,-0.9933543576 H,0,0.3438449444,1.848186697,-0.9406531834 H,0,1.3092129039,0.8230599863,-2.0052840828 H,0,2.1118292436,1.8178916192,-0.7788217143 O,0,2.2885482389,-0.8012551164,-0.1587034218 O,0,3.4206408935,-0.1940327676,0.0115298682 O,0,-1.7619395908,0.7210785877,-0.4004369946 O,0,-2.9848651566,1.1817044975,0.1658599372 H,0,-2.6829808546,1.9418039573,0.6728877602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5174 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5308 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.517 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4891 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5226 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.518 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4262 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0872 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2959 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4242 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9623 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8413 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8688 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2572 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3637 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8367 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6153 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.5447 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.3194 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.52 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.6712 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.9933 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8139 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5244 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.3299 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.1828 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.832 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.3795 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0842 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.008 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.4403 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.1982 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5465 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.0695 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.48 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0947 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3603 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.4657 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6891 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.4342 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7442 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4816 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.4682 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1988 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3776 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.4174 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8638 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4953 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.2052 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.2798 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.2208 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.9358 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.6147 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -72.358 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.357 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.8065 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 168.6872 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.5978 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 57.8517 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -75.0083 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 169.3613 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 44.6352 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 154.9512 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 39.3208 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -85.4052 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 39.7733 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -75.8571 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 159.4169 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.625 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.1 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.7657 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.0257 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.2493 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.5836 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 176.0989 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 56.8239 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.5104 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.7105 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 178.0769 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.6041 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.5021 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.2059 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 61.2105 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 64.7472 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.9566 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.5401 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.6487 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 57.9448 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -63.6387 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 63.1341 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -56.8466 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -177.1347 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -58.837 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -178.8177 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 60.8942 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -178.4021 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 61.6171 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -58.671 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -173.6472 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -55.6418 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 64.7947 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 109.9503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.003876 -0.237005 2.149279 2 6 0 1.111439 0.586998 1.443681 3 1 0 0.291543 1.288049 1.593943 4 1 0 2.046674 1.104608 1.647048 5 6 0 1.106416 0.088296 0.010535 6 6 0 -0.036278 -0.883496 -0.294765 7 1 0 0.217492 -1.842733 0.160495 8 1 0 -0.091148 -1.049678 -1.372407 9 6 0 -1.419839 -0.515029 0.223206 10 1 0 -1.383365 -0.350950 1.304803 11 6 0 -2.436755 -1.596987 -0.092345 12 1 0 -2.169181 -2.522622 0.417460 13 1 0 -2.468886 -1.785970 -1.165618 14 1 0 -3.427608 -1.295841 0.239250 15 6 0 1.228952 1.219003 -0.993354 16 1 0 0.343845 1.848187 -0.940653 17 1 0 1.309213 0.823060 -2.005284 18 1 0 2.111829 1.817892 -0.778822 19 8 0 2.288548 -0.801255 -0.158703 20 8 0 3.420641 -0.194033 0.011530 21 8 0 -1.761940 0.721079 -0.400437 22 8 0 -2.984865 1.181704 0.165860 23 1 0 -2.682981 1.941804 0.672888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090146 0.000000 3 H 1.772457 1.089165 0.000000 4 H 1.771888 1.088091 1.765490 0.000000 5 C 2.165770 1.517444 2.147232 2.143629 0.000000 6 C 2.733720 2.549864 2.896601 3.473022 1.530797 7 H 2.674327 2.889516 3.444133 3.773932 2.131091 8 H 3.776478 3.472071 3.796137 4.281161 2.154455 9 C 3.108287 3.018508 2.838809 4.082556 2.605992 10 H 2.534767 2.668911 2.361194 3.741785 2.840260 11 C 4.325780 4.440592 4.314002 5.515908 3.924899 12 H 4.276861 4.635228 4.686202 5.695798 4.208565 13 H 5.044592 5.025748 4.968373 6.054486 4.204639 14 H 4.940385 5.059515 4.726920 6.140995 4.746106 15 C 3.470844 2.520393 2.752746 2.766492 1.517006 16 H 3.785676 2.804433 2.596280 3.185708 2.140908 17 H 4.298530 3.462687 3.769125 3.736662 2.155118 18 H 3.744854 2.730457 3.037135 2.529399 2.150684 19 O 2.701026 2.424968 3.380088 2.636580 1.489087 20 O 3.226851 2.827274 3.806817 2.499834 2.331383 21 O 3.881844 3.416878 2.918184 4.341063 2.965936 22 O 4.675120 4.331999 3.575693 5.245593 4.237718 23 H 4.529884 4.102102 3.181750 4.900972 4.270097 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 H 1.091759 1.753278 0.000000 9 C 1.522598 2.108929 2.144120 0.000000 10 H 2.157978 2.469332 3.053768 1.094580 0.000000 11 C 2.512436 2.677564 2.727632 1.518001 2.148083 12 H 2.782674 2.494892 3.113102 2.151669 2.474074 13 H 2.736864 2.996402 2.497704 2.155138 3.056242 14 H 3.457792 3.686740 3.713489 2.154313 2.491416 15 C 2.551339 3.424711 2.652029 3.391604 3.817130 16 H 2.832623 3.853749 2.961967 3.170163 3.586298 17 H 2.765602 3.604012 2.422538 3.768869 4.425489 18 H 3.485135 4.227410 3.664479 4.349627 4.611047 19 O 2.330256 2.340050 2.682861 3.738972 3.978388 20 O 3.538285 3.605629 3.870410 4.855727 4.977515 21 O 2.358757 3.287236 2.621421 1.426157 2.049490 22 O 3.629242 4.404809 3.964711 2.309004 2.492193 23 H 3.990452 4.795624 4.455310 2.798887 2.710173 11 12 13 14 15 11 C 0.000000 12 H 1.090090 0.000000 13 H 1.090257 1.771613 0.000000 14 H 1.087398 1.766463 1.770036 0.000000 15 C 4.709461 5.247614 4.767970 5.433903 0.000000 16 H 4.507836 5.221469 4.600995 5.049846 1.087228 17 H 4.852653 5.400231 4.667559 5.653773 1.089594 18 H 5.729072 6.212745 5.841265 6.435617 1.088193 19 O 4.792294 4.813150 4.961523 5.751298 2.429162 20 O 6.023965 6.069037 6.213410 6.940054 2.794631 21 O 2.433871 3.369925 2.714878 2.692883 3.089484 22 O 2.843980 3.801405 3.293350 2.517864 4.370517 23 H 3.628946 4.501148 4.161999 3.350352 4.313006 16 17 18 19 20 16 H 0.000000 17 H 1.765293 0.000000 18 H 1.775634 1.771466 0.000000 19 O 3.378292 2.647141 2.697352 0.000000 20 O 3.813658 3.091948 2.526951 1.295890 0.000000 21 O 2.448782 3.466686 4.043793 4.333865 5.278853 22 O 3.570557 4.825101 5.222399 5.643258 6.553394 23 H 3.431319 4.935768 5.011289 5.738643 6.500261 21 22 23 21 O 0.000000 22 O 1.424224 0.000000 23 H 1.868292 0.962269 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.002638 0.185557 2.146725 2 6 0 -1.110954 -0.619130 1.419288 3 1 0 -0.291899 -1.324894 1.550914 4 1 0 -2.046834 -1.140925 1.608499 5 6 0 -1.104981 -0.082232 0.000013 6 6 0 0.038903 0.896075 -0.278884 7 1 0 -0.213892 1.843067 0.201843 8 1 0 0.094250 1.090995 -1.351675 9 6 0 1.421905 0.512280 0.229359 10 1 0 1.384956 0.319336 1.306166 11 6 0 2.440140 1.601133 -0.056863 12 1 0 2.173487 2.513089 0.477485 13 1 0 2.472771 1.818753 -1.124682 14 1 0 3.430560 1.290076 0.266781 15 6 0 -1.228540 -1.185506 -1.033827 16 1 0 -0.344166 -1.816892 -0.997787 17 1 0 -1.308080 -0.762513 -2.034809 18 1 0 -2.112158 -1.788911 -0.835618 19 8 0 -2.286051 0.812890 -0.145620 20 8 0 -3.418882 0.202627 0.008024 21 8 0 1.762760 -0.707074 -0.427084 22 8 0 2.985008 -1.184105 0.126962 23 1 0 2.682121 -1.957163 0.613381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5319956 0.7084451 0.6425050 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4318436268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 598.4161347447 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p037.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) = -537.184896973 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0058 = 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: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10337478D+03 **** Warning!!: The largest beta MO coefficient is 0.10439502D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.75D+01 1.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D+01 4.51D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.00D-01 1.43D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.14D-02 1.38D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.05D-04 1.16D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.64D-06 1.19D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.62D-08 1.16D-05. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.61D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.51D-12 7.76D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.21D-14 1.30D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.22D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 72 vectors. Isotropic polarizability for W= 0.000000 94.99 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36675 -19.32292 -19.32062 -19.31739 -10.36609 Alpha occ. eigenvalues -- -10.35587 -10.30302 -10.28927 -10.28182 -10.28001 Alpha occ. eigenvalues -- -1.30344 -1.24743 -1.03407 -0.99227 -0.89139 Alpha occ. eigenvalues -- -0.86651 -0.80776 -0.80160 -0.71158 -0.66820 Alpha occ. eigenvalues -- -0.63543 -0.60806 -0.60163 -0.59610 -0.59036 Alpha occ. eigenvalues -- -0.54459 -0.53289 -0.52423 -0.50719 -0.49561 Alpha occ. eigenvalues -- -0.48859 -0.47727 -0.47471 -0.46575 -0.44525 Alpha occ. eigenvalues -- -0.43329 -0.42751 -0.39791 -0.36681 -0.36065 Alpha occ. eigenvalues -- -0.35946 Alpha virt. eigenvalues -- 0.02518 0.03329 0.03784 0.03987 0.05114 Alpha virt. eigenvalues -- 0.05316 0.05461 0.06161 0.06386 0.07487 Alpha virt. eigenvalues -- 0.07612 0.07987 0.09042 0.09698 0.09852 Alpha virt. eigenvalues -- 0.10897 0.10957 0.11337 0.11995 0.12615 Alpha virt. eigenvalues -- 0.12738 0.13020 0.13441 0.13659 0.14059 Alpha virt. eigenvalues -- 0.14310 0.14815 0.15407 0.15792 0.15982 Alpha virt. eigenvalues -- 0.16851 0.16965 0.17323 0.18175 0.18425 Alpha virt. eigenvalues -- 0.18788 0.19184 0.19638 0.20608 0.20796 Alpha virt. eigenvalues -- 0.21280 0.21702 0.22079 0.22535 0.23363 Alpha virt. eigenvalues -- 0.23540 0.23845 0.24357 0.24468 0.25187 Alpha virt. eigenvalues -- 0.25395 0.26066 0.26221 0.26834 0.27235 Alpha virt. eigenvalues -- 0.27686 0.28681 0.29027 0.29227 0.29721 Alpha virt. eigenvalues -- 0.30157 0.30227 0.31032 0.31309 0.32057 Alpha virt. eigenvalues -- 0.32663 0.32938 0.33614 0.34182 0.34328 Alpha virt. eigenvalues -- 0.34432 0.35420 0.36030 0.36405 0.36792 Alpha virt. eigenvalues -- 0.36936 0.37260 0.38184 0.38502 0.39053 Alpha virt. eigenvalues -- 0.39202 0.39625 0.39784 0.40369 0.40479 Alpha virt. eigenvalues -- 0.41440 0.41583 0.41681 0.42229 0.42996 Alpha virt. eigenvalues -- 0.43162 0.43573 0.44166 0.44236 0.44655 Alpha virt. eigenvalues -- 0.44805 0.45692 0.46314 0.46566 0.47028 Alpha virt. eigenvalues -- 0.47240 0.47438 0.48384 0.48758 0.49015 Alpha virt. eigenvalues -- 0.49247 0.50093 0.50272 0.50730 0.51833 Alpha virt. eigenvalues -- 0.52202 0.52641 0.52957 0.53419 0.53866 Alpha virt. eigenvalues -- 0.54788 0.55069 0.55368 0.56207 0.56424 Alpha virt. eigenvalues -- 0.57055 0.57176 0.57670 0.58732 0.59083 Alpha virt. eigenvalues -- 0.59363 0.60264 0.60887 0.61779 0.62196 Alpha virt. eigenvalues -- 0.62456 0.63352 0.63721 0.63900 0.64809 Alpha virt. eigenvalues -- 0.65850 0.66379 0.67045 0.67435 0.68747 Alpha virt. eigenvalues -- 0.69117 0.69363 0.70195 0.70335 0.71205 Alpha virt. eigenvalues -- 0.71823 0.72720 0.73472 0.73770 0.74359 Alpha virt. eigenvalues -- 0.74946 0.75881 0.76386 0.76834 0.77054 Alpha virt. eigenvalues -- 0.77229 0.78652 0.79286 0.79475 0.80272 Alpha virt. eigenvalues -- 0.80768 0.81602 0.82173 0.82668 0.83018 Alpha virt. eigenvalues -- 0.83661 0.84053 0.84549 0.85646 0.86369 Alpha virt. eigenvalues -- 0.86815 0.87011 0.87791 0.87886 0.88603 Alpha virt. eigenvalues -- 0.89584 0.90092 0.90317 0.90857 0.91309 Alpha virt. eigenvalues -- 0.91853 0.92335 0.92690 0.93370 0.93551 Alpha virt. eigenvalues -- 0.94188 0.95173 0.95555 0.96428 0.96822 Alpha virt. eigenvalues -- 0.97317 0.97739 0.98448 0.98976 0.99326 Alpha virt. eigenvalues -- 0.99479 1.00306 1.00726 1.01591 1.01968 Alpha virt. eigenvalues -- 1.02490 1.03025 1.03477 1.04382 1.04595 Alpha virt. eigenvalues -- 1.05585 1.06107 1.06729 1.07081 1.08440 Alpha virt. eigenvalues -- 1.08680 1.09539 1.09995 1.10554 1.10845 Alpha virt. eigenvalues -- 1.11519 1.12578 1.13040 1.13978 1.14072 Alpha virt. eigenvalues -- 1.15246 1.15908 1.16222 1.16482 1.17500 Alpha virt. eigenvalues -- 1.18170 1.18620 1.18960 1.19484 1.20181 Alpha virt. eigenvalues -- 1.20877 1.21436 1.22338 1.23197 1.23443 Alpha virt. eigenvalues -- 1.24824 1.25454 1.25901 1.27291 1.27844 Alpha virt. eigenvalues -- 1.28858 1.29450 1.30023 1.30552 1.31348 Alpha virt. eigenvalues -- 1.32444 1.32704 1.34000 1.34782 1.35313 Alpha virt. eigenvalues -- 1.36215 1.36580 1.37504 1.38208 1.38849 Alpha virt. eigenvalues -- 1.39732 1.40032 1.41218 1.41980 1.42266 Alpha virt. eigenvalues -- 1.42427 1.43377 1.43989 1.44724 1.45586 Alpha virt. eigenvalues -- 1.45747 1.46555 1.47653 1.48218 1.48382 Alpha virt. eigenvalues -- 1.49568 1.50067 1.51108 1.51256 1.52222 Alpha virt. eigenvalues -- 1.52499 1.54714 1.55324 1.56170 1.56312 Alpha virt. eigenvalues -- 1.56801 1.57279 1.58379 1.58702 1.58984 Alpha virt. eigenvalues -- 1.59663 1.60530 1.61216 1.61535 1.61834 Alpha virt. eigenvalues -- 1.62267 1.62896 1.63651 1.64487 1.65170 Alpha virt. eigenvalues -- 1.65658 1.65898 1.66947 1.67414 1.68847 Alpha virt. eigenvalues -- 1.69375 1.69646 1.70079 1.71072 1.71780 Alpha virt. eigenvalues -- 1.72629 1.72966 1.73654 1.74592 1.75584 Alpha virt. eigenvalues -- 1.76109 1.77127 1.77920 1.78104 1.79222 Alpha virt. eigenvalues -- 1.79305 1.80094 1.80324 1.81021 1.81268 Alpha virt. eigenvalues -- 1.82191 1.83581 1.83752 1.86252 1.86497 Alpha virt. eigenvalues -- 1.86857 1.87682 1.88358 1.89294 1.90036 Alpha virt. eigenvalues -- 1.90913 1.92019 1.92453 1.92929 1.93179 Alpha virt. eigenvalues -- 1.93560 1.96745 1.97189 1.99237 2.00264 Alpha virt. eigenvalues -- 2.00499 2.00654 2.02307 2.02651 2.03224 Alpha virt. eigenvalues -- 2.04324 2.05041 2.05811 2.06576 2.07844 Alpha virt. eigenvalues -- 2.08158 2.08351 2.09115 2.10933 2.11160 Alpha virt. eigenvalues -- 2.12286 2.12522 2.14075 2.15043 2.15701 Alpha virt. eigenvalues -- 2.17196 2.17843 2.19192 2.19357 2.19826 Alpha virt. eigenvalues -- 2.21077 2.21568 2.22122 2.22810 2.24480 Alpha virt. eigenvalues -- 2.25286 2.26457 2.26856 2.27574 2.28621 Alpha virt. eigenvalues -- 2.29425 2.29751 2.30773 2.32627 2.34042 Alpha virt. eigenvalues -- 2.34564 2.35757 2.36373 2.37751 2.38023 Alpha virt. eigenvalues -- 2.39923 2.41592 2.42531 2.43844 2.44595 Alpha virt. eigenvalues -- 2.45779 2.47309 2.49185 2.49417 2.50458 Alpha virt. eigenvalues -- 2.53418 2.54050 2.54873 2.55882 2.56698 Alpha virt. eigenvalues -- 2.58245 2.59692 2.62147 2.62317 2.64514 Alpha virt. eigenvalues -- 2.65146 2.65829 2.67751 2.68814 2.70049 Alpha virt. eigenvalues -- 2.71558 2.73612 2.74057 2.75227 2.75994 Alpha virt. eigenvalues -- 2.76653 2.79358 2.79977 2.83384 2.85000 Alpha virt. eigenvalues -- 2.88667 2.89157 2.92997 2.94018 2.95810 Alpha virt. eigenvalues -- 2.98476 3.01501 3.02367 3.03390 3.05195 Alpha virt. eigenvalues -- 3.06070 3.06977 3.10191 3.11663 3.14027 Alpha virt. eigenvalues -- 3.15171 3.18747 3.21956 3.24126 3.24793 Alpha virt. eigenvalues -- 3.26711 3.27424 3.28935 3.29609 3.30719 Alpha virt. eigenvalues -- 3.31861 3.33120 3.34450 3.34992 3.36938 Alpha virt. eigenvalues -- 3.39041 3.40263 3.42799 3.43231 3.43758 Alpha virt. eigenvalues -- 3.45520 3.45845 3.47286 3.48622 3.49935 Alpha virt. eigenvalues -- 3.51720 3.52540 3.53492 3.54190 3.55352 Alpha virt. eigenvalues -- 3.56234 3.57439 3.58288 3.58789 3.58895 Alpha virt. eigenvalues -- 3.60427 3.60992 3.62637 3.64030 3.64663 Alpha virt. eigenvalues -- 3.65002 3.67385 3.69200 3.69999 3.70430 Alpha virt. eigenvalues -- 3.72013 3.73111 3.73480 3.75207 3.75659 Alpha virt. eigenvalues -- 3.76721 3.77603 3.78745 3.80057 3.80247 Alpha virt. eigenvalues -- 3.80967 3.81997 3.82747 3.83278 3.84644 Alpha virt. eigenvalues -- 3.85740 3.88563 3.90165 3.90855 3.91785 Alpha virt. eigenvalues -- 3.92223 3.93828 3.94919 3.97332 3.97411 Alpha virt. eigenvalues -- 3.98635 3.99227 4.00737 4.02524 4.03766 Alpha virt. eigenvalues -- 4.04284 4.05961 4.07235 4.07690 4.08611 Alpha virt. eigenvalues -- 4.09430 4.09797 4.10287 4.11522 4.12603 Alpha virt. eigenvalues -- 4.13276 4.14551 4.15911 4.17432 4.18782 Alpha virt. eigenvalues -- 4.20176 4.21138 4.22995 4.23168 4.24798 Alpha virt. eigenvalues -- 4.25118 4.28485 4.29641 4.30444 4.32602 Alpha virt. eigenvalues -- 4.33832 4.35856 4.36697 4.37700 4.38084 Alpha virt. eigenvalues -- 4.41671 4.42189 4.43675 4.45130 4.46429 Alpha virt. eigenvalues -- 4.47303 4.48751 4.50069 4.51560 4.54256 Alpha virt. eigenvalues -- 4.55177 4.56095 4.56542 4.57755 4.58419 Alpha virt. eigenvalues -- 4.59071 4.62267 4.62581 4.63240 4.64474 Alpha virt. eigenvalues -- 4.66317 4.66932 4.68621 4.69541 4.69894 Alpha virt. eigenvalues -- 4.70947 4.72352 4.73785 4.74356 4.77127 Alpha virt. eigenvalues -- 4.78278 4.80089 4.80953 4.83108 4.83564 Alpha virt. eigenvalues -- 4.86429 4.87318 4.88798 4.89807 4.91977 Alpha virt. eigenvalues -- 4.93546 4.94268 4.95925 4.97411 4.98382 Alpha virt. eigenvalues -- 5.00645 5.02802 5.04343 5.05452 5.06165 Alpha virt. eigenvalues -- 5.07810 5.08973 5.10556 5.11207 5.12551 Alpha virt. eigenvalues -- 5.13748 5.15115 5.17022 5.17866 5.18484 Alpha virt. eigenvalues -- 5.18945 5.21374 5.21655 5.23920 5.25216 Alpha virt. eigenvalues -- 5.26300 5.27030 5.28806 5.29299 5.30446 Alpha virt. eigenvalues -- 5.32790 5.33915 5.34809 5.35507 5.39251 Alpha virt. eigenvalues -- 5.41474 5.42544 5.45995 5.46583 5.49237 Alpha virt. eigenvalues -- 5.50501 5.52869 5.53530 5.55924 5.56929 Alpha virt. eigenvalues -- 5.60790 5.61069 5.62576 5.66184 5.67339 Alpha virt. eigenvalues -- 5.71194 5.75810 5.79392 5.82054 5.84629 Alpha virt. eigenvalues -- 5.84826 5.88054 5.89969 5.92243 5.94303 Alpha virt. eigenvalues -- 5.95182 5.97680 5.98774 6.00690 6.01930 Alpha virt. eigenvalues -- 6.04789 6.05592 6.07173 6.10006 6.13297 Alpha virt. eigenvalues -- 6.15894 6.16795 6.25643 6.28528 6.29897 Alpha virt. eigenvalues -- 6.31329 6.34388 6.36387 6.38588 6.45418 Alpha virt. eigenvalues -- 6.47742 6.50348 6.51388 6.52638 6.58129 Alpha virt. eigenvalues -- 6.60391 6.62490 6.64370 6.64781 6.66001 Alpha virt. eigenvalues -- 6.66756 6.69962 6.71426 6.74070 6.74271 Alpha virt. eigenvalues -- 6.77870 6.80987 6.82083 6.84348 6.86408 Alpha virt. eigenvalues -- 6.92297 6.93580 6.94877 6.95690 6.98616 Alpha virt. eigenvalues -- 7.00608 7.05925 7.07556 7.11741 7.14857 Alpha virt. eigenvalues -- 7.19197 7.21839 7.24767 7.27955 7.30094 Alpha virt. eigenvalues -- 7.36575 7.36899 7.42870 7.48941 7.52840 Alpha virt. eigenvalues -- 7.62249 7.75110 7.83970 7.87519 8.02012 Alpha virt. eigenvalues -- 8.22766 8.39735 8.42610 13.81363 15.20679 Alpha virt. eigenvalues -- 15.61486 15.84564 17.66347 17.84423 17.97696 Alpha virt. eigenvalues -- 18.09588 18.81612 19.91374 Beta occ. eigenvalues -- -19.35769 -19.32292 -19.32063 -19.30065 -10.36643 Beta occ. eigenvalues -- -10.35589 -10.30302 -10.28906 -10.28182 -10.27983 Beta occ. eigenvalues -- -1.27468 -1.24743 -1.03373 -0.97174 -0.87915 Beta occ. eigenvalues -- -0.85811 -0.80643 -0.80073 -0.70830 -0.66093 Beta occ. eigenvalues -- -0.63539 -0.60631 -0.59503 -0.58341 -0.55839 Beta occ. eigenvalues -- -0.53511 -0.52820 -0.50996 -0.50455 -0.49181 Beta occ. eigenvalues -- -0.48515 -0.47465 -0.46537 -0.46384 -0.43866 Beta occ. eigenvalues -- -0.42901 -0.42264 -0.39783 -0.36643 -0.34209 Beta virt. eigenvalues -- -0.02609 0.02527 0.03331 0.03801 0.04016 Beta virt. eigenvalues -- 0.05135 0.05350 0.05464 0.06184 0.06393 Beta virt. eigenvalues -- 0.07550 0.07624 0.08004 0.09071 0.09707 Beta virt. eigenvalues -- 0.09882 0.10904 0.10970 0.11355 0.11999 Beta virt. eigenvalues -- 0.12699 0.12787 0.13064 0.13508 0.13790 Beta virt. eigenvalues -- 0.14079 0.14355 0.14852 0.15426 0.15836 Beta virt. eigenvalues -- 0.16005 0.16871 0.17100 0.17376 0.18200 Beta virt. eigenvalues -- 0.18545 0.18853 0.19219 0.19766 0.20731 Beta virt. eigenvalues -- 0.20870 0.21359 0.21722 0.22135 0.22560 Beta virt. eigenvalues -- 0.23388 0.23574 0.24189 0.24405 0.24907 Beta virt. eigenvalues -- 0.25277 0.25470 0.26190 0.26316 0.26974 Beta virt. eigenvalues -- 0.27352 0.27816 0.28821 0.29173 0.29330 Beta virt. eigenvalues -- 0.29740 0.30172 0.30287 0.31195 0.31381 Beta virt. eigenvalues -- 0.32106 0.32828 0.33037 0.33634 0.34200 Beta virt. eigenvalues -- 0.34378 0.34484 0.35465 0.36047 0.36502 Beta virt. eigenvalues -- 0.36810 0.36965 0.37280 0.38223 0.38511 Beta virt. eigenvalues -- 0.39063 0.39211 0.39646 0.39809 0.40375 Beta virt. eigenvalues -- 0.40520 0.41457 0.41589 0.41705 0.42274 Beta virt. eigenvalues -- 0.43016 0.43173 0.43590 0.44194 0.44304 Beta virt. eigenvalues -- 0.44679 0.44817 0.45746 0.46332 0.46624 Beta virt. eigenvalues -- 0.47042 0.47243 0.47488 0.48410 0.48816 Beta virt. eigenvalues -- 0.49030 0.49273 0.50125 0.50298 0.50751 Beta virt. eigenvalues -- 0.51864 0.52218 0.52641 0.52981 0.53427 Beta virt. eigenvalues -- 0.53891 0.54808 0.55081 0.55394 0.56232 Beta virt. eigenvalues -- 0.56433 0.57083 0.57219 0.57695 0.58757 Beta virt. eigenvalues -- 0.59127 0.59385 0.60290 0.60923 0.61782 Beta virt. eigenvalues -- 0.62269 0.62495 0.63357 0.63760 0.63920 Beta virt. eigenvalues -- 0.64848 0.65890 0.66413 0.67079 0.67487 Beta virt. eigenvalues -- 0.68963 0.69181 0.69435 0.70239 0.70580 Beta virt. eigenvalues -- 0.71263 0.71932 0.72720 0.73497 0.73834 Beta virt. eigenvalues -- 0.74432 0.74978 0.75929 0.76453 0.76886 Beta virt. eigenvalues -- 0.77122 0.77272 0.78723 0.79452 0.79535 Beta virt. eigenvalues -- 0.80374 0.80870 0.81842 0.82298 0.82709 Beta virt. eigenvalues -- 0.83144 0.83745 0.84078 0.84631 0.85671 Beta virt. eigenvalues -- 0.86398 0.86875 0.87057 0.87823 0.87981 Beta virt. eigenvalues -- 0.88696 0.89601 0.90147 0.90399 0.90907 Beta virt. eigenvalues -- 0.91354 0.91994 0.92390 0.92788 0.93366 Beta virt. eigenvalues -- 0.93673 0.94235 0.95232 0.95584 0.96462 Beta virt. eigenvalues -- 0.96843 0.97366 0.97830 0.98528 0.99039 Beta virt. eigenvalues -- 0.99340 0.99545 1.00357 1.00753 1.01655 Beta virt. eigenvalues -- 1.02010 1.02585 1.03041 1.03575 1.04487 Beta virt. eigenvalues -- 1.04614 1.05621 1.06174 1.06760 1.07216 Beta virt. eigenvalues -- 1.08554 1.08742 1.09600 1.10058 1.10617 Beta virt. eigenvalues -- 1.10875 1.11567 1.12598 1.13099 1.14073 Beta virt. eigenvalues -- 1.14164 1.15292 1.15960 1.16236 1.16534 Beta virt. eigenvalues -- 1.17535 1.18188 1.18634 1.18987 1.19534 Beta virt. eigenvalues -- 1.20208 1.20914 1.21505 1.22381 1.23227 Beta virt. eigenvalues -- 1.23500 1.24849 1.25503 1.25939 1.27312 Beta virt. eigenvalues -- 1.27887 1.28906 1.29478 1.30046 1.30619 Beta virt. eigenvalues -- 1.31365 1.32516 1.32766 1.34109 1.34812 Beta virt. eigenvalues -- 1.35330 1.36248 1.36592 1.37522 1.38239 Beta virt. eigenvalues -- 1.38886 1.39822 1.40061 1.41316 1.42046 Beta virt. eigenvalues -- 1.42313 1.42576 1.43571 1.44209 1.44839 Beta virt. eigenvalues -- 1.45641 1.45801 1.46605 1.47691 1.48268 Beta virt. eigenvalues -- 1.48433 1.49666 1.50089 1.51138 1.51270 Beta virt. eigenvalues -- 1.52301 1.52611 1.54923 1.55364 1.56218 Beta virt. eigenvalues -- 1.56353 1.56890 1.57340 1.58478 1.58713 Beta virt. eigenvalues -- 1.59103 1.59785 1.60613 1.61343 1.61613 Beta virt. eigenvalues -- 1.61873 1.62333 1.63087 1.63703 1.64516 Beta virt. eigenvalues -- 1.65194 1.65769 1.65987 1.67001 1.67483 Beta virt. eigenvalues -- 1.68886 1.69396 1.69838 1.70130 1.71169 Beta virt. eigenvalues -- 1.71966 1.72677 1.73006 1.73739 1.74701 Beta virt. eigenvalues -- 1.75666 1.76153 1.77176 1.77985 1.78143 Beta virt. eigenvalues -- 1.79294 1.79407 1.80145 1.80395 1.81132 Beta virt. eigenvalues -- 1.81473 1.82271 1.83647 1.83863 1.86297 Beta virt. eigenvalues -- 1.86567 1.86931 1.87701 1.88440 1.89364 Beta virt. eigenvalues -- 1.90189 1.90991 1.92081 1.92506 1.93030 Beta virt. eigenvalues -- 1.93312 1.93662 1.96921 1.97267 1.99344 Beta virt. eigenvalues -- 2.00381 2.00595 2.00730 2.02512 2.02807 Beta virt. eigenvalues -- 2.03310 2.04485 2.05198 2.05995 2.06725 Beta virt. eigenvalues -- 2.07993 2.08373 2.08545 2.09333 2.11002 Beta virt. eigenvalues -- 2.11568 2.12390 2.12876 2.14199 2.15151 Beta virt. eigenvalues -- 2.16164 2.17335 2.18029 2.19504 2.19992 Beta virt. eigenvalues -- 2.20507 2.21175 2.21825 2.22649 2.23178 Beta virt. eigenvalues -- 2.24848 2.25463 2.26752 2.27297 2.27796 Beta virt. eigenvalues -- 2.28841 2.29745 2.30089 2.30997 2.32810 Beta virt. eigenvalues -- 2.34192 2.34690 2.36188 2.36445 2.37887 Beta virt. eigenvalues -- 2.38150 2.40218 2.41822 2.42710 2.43982 Beta virt. eigenvalues -- 2.44796 2.45899 2.47414 2.49309 2.49708 Beta virt. eigenvalues -- 2.50682 2.53478 2.54312 2.55005 2.56048 Beta virt. eigenvalues -- 2.57039 2.58531 2.59867 2.62276 2.62806 Beta virt. eigenvalues -- 2.64827 2.65395 2.66015 2.67815 2.69139 Beta virt. eigenvalues -- 2.70335 2.71957 2.73736 2.74262 2.75420 Beta virt. eigenvalues -- 2.76122 2.76827 2.79417 2.80247 2.83678 Beta virt. eigenvalues -- 2.85168 2.88787 2.89191 2.93232 2.94241 Beta virt. eigenvalues -- 2.96109 2.98533 3.01974 3.02544 3.03510 Beta virt. eigenvalues -- 3.05324 3.06269 3.07221 3.10302 3.11949 Beta virt. eigenvalues -- 3.14363 3.15241 3.18822 3.22158 3.24635 Beta virt. eigenvalues -- 3.25070 3.26807 3.27604 3.29019 3.30073 Beta virt. eigenvalues -- 3.30857 3.32176 3.33348 3.34510 3.35226 Beta virt. eigenvalues -- 3.37052 3.39190 3.40414 3.42864 3.43327 Beta virt. eigenvalues -- 3.43929 3.45602 3.45990 3.47364 3.48920 Beta virt. eigenvalues -- 3.49980 3.51756 3.52672 3.53724 3.54239 Beta virt. eigenvalues -- 3.55438 3.56360 3.57468 3.58343 3.58835 Beta virt. eigenvalues -- 3.58993 3.60493 3.61031 3.62652 3.64116 Beta virt. eigenvalues -- 3.64750 3.65080 3.67426 3.69235 3.70021 Beta virt. eigenvalues -- 3.70452 3.72045 3.73153 3.73505 3.75255 Beta virt. eigenvalues -- 3.75709 3.76781 3.77640 3.78829 3.80143 Beta virt. eigenvalues -- 3.80313 3.80998 3.82053 3.82804 3.83311 Beta virt. eigenvalues -- 3.84692 3.85843 3.88628 3.90234 3.90898 Beta virt. eigenvalues -- 3.91837 3.92271 3.93877 3.94992 3.97371 Beta virt. eigenvalues -- 3.97449 3.98704 3.99317 4.00828 4.02570 Beta virt. eigenvalues -- 4.03807 4.04355 4.06052 4.07290 4.07801 Beta virt. eigenvalues -- 4.08673 4.09505 4.09832 4.10377 4.11563 Beta virt. eigenvalues -- 4.12661 4.13315 4.14593 4.15960 4.17535 Beta virt. eigenvalues -- 4.18886 4.20222 4.21330 4.23031 4.23218 Beta virt. eigenvalues -- 4.24873 4.25163 4.28528 4.29733 4.30488 Beta virt. eigenvalues -- 4.32645 4.33943 4.36026 4.36873 4.37782 Beta virt. eigenvalues -- 4.38281 4.41984 4.42501 4.44136 4.45279 Beta virt. eigenvalues -- 4.46545 4.47417 4.48804 4.50126 4.51644 Beta virt. eigenvalues -- 4.54489 4.55298 4.56311 4.56736 4.58101 Beta virt. eigenvalues -- 4.58450 4.59103 4.62473 4.62687 4.63394 Beta virt. eigenvalues -- 4.64711 4.66523 4.67619 4.68718 4.69800 Beta virt. eigenvalues -- 4.70233 4.71196 4.73016 4.73910 4.74526 Beta virt. eigenvalues -- 4.77288 4.78652 4.80166 4.81896 4.83182 Beta virt. eigenvalues -- 4.83845 4.86638 4.87358 4.89031 4.90051 Beta virt. eigenvalues -- 4.92434 4.93668 4.94433 4.96159 4.97507 Beta virt. eigenvalues -- 4.98605 5.00854 5.02872 5.04401 5.05605 Beta virt. eigenvalues -- 5.06190 5.07883 5.09049 5.10603 5.11312 Beta virt. eigenvalues -- 5.12643 5.13809 5.15142 5.17104 5.17914 Beta virt. eigenvalues -- 5.18582 5.18986 5.21400 5.21707 5.24026 Beta virt. eigenvalues -- 5.25245 5.26387 5.27070 5.28904 5.29351 Beta virt. eigenvalues -- 5.30470 5.32845 5.33950 5.34916 5.35552 Beta virt. eigenvalues -- 5.39296 5.41519 5.42569 5.46024 5.46614 Beta virt. eigenvalues -- 5.49290 5.50571 5.52919 5.53593 5.55980 Beta virt. eigenvalues -- 5.56973 5.60830 5.61115 5.62620 5.66350 Beta virt. eigenvalues -- 5.67361 5.71229 5.76228 5.79743 5.82232 Beta virt. eigenvalues -- 5.84722 5.85107 5.88121 5.90049 5.92664 Beta virt. eigenvalues -- 5.94390 5.95379 5.97785 5.98854 6.01181 Beta virt. eigenvalues -- 6.02671 6.05467 6.06316 6.07970 6.10363 Beta virt. eigenvalues -- 6.13751 6.16138 6.16944 6.27764 6.30635 Beta virt. eigenvalues -- 6.31414 6.32871 6.36088 6.36952 6.39547 Beta virt. eigenvalues -- 6.45940 6.47915 6.50741 6.52375 6.54804 Beta virt. eigenvalues -- 6.58506 6.60680 6.63649 6.65046 6.65557 Beta virt. eigenvalues -- 6.67142 6.68393 6.70578 6.71816 6.74266 Beta virt. eigenvalues -- 6.74789 6.78608 6.81897 6.84718 6.87368 Beta virt. eigenvalues -- 6.90480 6.92464 6.94832 6.95100 6.95773 Beta virt. eigenvalues -- 7.00603 7.03371 7.05993 7.09405 7.12017 Beta virt. eigenvalues -- 7.14924 7.20738 7.24934 7.25693 7.28694 Beta virt. eigenvalues -- 7.30601 7.36702 7.39596 7.44362 7.49046 Beta virt. eigenvalues -- 7.55797 7.62309 7.75117 7.84162 7.88457 Beta virt. eigenvalues -- 8.03264 8.22779 8.39735 8.43625 13.84159 Beta virt. eigenvalues -- 15.20696 15.62783 15.84635 17.66356 17.84436 Beta virt. eigenvalues -- 17.97728 18.09578 18.81621 19.91404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414925 0.436930 -0.025645 -0.022553 -0.075977 -0.048387 2 C 0.436930 6.921882 0.205190 0.601242 -0.858567 -0.004591 3 H -0.025645 0.205190 0.457859 -0.056224 0.094784 0.009848 4 H -0.022553 0.601242 -0.056224 0.533568 -0.205412 0.036053 5 C -0.075977 -0.858567 0.094784 -0.205412 7.898603 -0.668754 6 C -0.048387 -0.004591 0.009848 0.036053 -0.668754 6.754355 7 H -0.024602 -0.066587 0.010014 -0.005095 -0.096592 0.480053 8 H 0.004049 0.082161 0.002492 0.010273 -0.157698 0.341008 9 C 0.006637 -0.008230 -0.011719 -0.004784 0.040845 -0.152107 10 H 0.003585 0.030561 -0.019250 0.010836 -0.036130 -0.096660 11 C 0.000974 -0.023191 0.006550 -0.001517 -0.011250 0.052053 12 H 0.000785 -0.000386 0.000253 -0.000187 0.002411 -0.019393 13 H 0.001162 0.001645 -0.000331 -0.000214 0.001042 -0.007857 14 H -0.000525 -0.002659 0.001085 -0.000122 0.007621 -0.009668 15 C 0.021667 -0.122034 -0.001996 -0.093343 -0.629231 -0.151541 16 H -0.001388 -0.003265 -0.000241 0.000580 0.062165 -0.019418 17 H 0.001780 -0.013479 0.001150 -0.009077 -0.138877 -0.043942 18 H 0.000779 -0.048655 -0.002163 -0.015435 -0.112031 0.009516 19 O 0.022441 0.125859 -0.005231 0.022492 -0.556045 -0.006991 20 O 0.009819 0.087643 0.002717 -0.015257 -0.253217 -0.013861 21 O -0.003376 0.023087 0.002470 0.002595 -0.072412 0.016178 22 O 0.001003 -0.008309 -0.004186 -0.000155 0.014462 -0.022452 23 H 0.000098 0.001727 0.000538 0.000309 -0.002828 0.002641 7 8 9 10 11 12 1 H -0.024602 0.004049 0.006637 0.003585 0.000974 0.000785 2 C -0.066587 0.082161 -0.008230 0.030561 -0.023191 -0.000386 3 H 0.010014 0.002492 -0.011719 -0.019250 0.006550 0.000253 4 H -0.005095 0.010273 -0.004784 0.010836 -0.001517 -0.000187 5 C -0.096592 -0.157698 0.040845 -0.036130 -0.011250 0.002411 6 C 0.480053 0.341008 -0.152107 -0.096660 0.052053 -0.019393 7 H 0.545721 -0.125133 0.006986 -0.050013 0.028091 -0.001057 8 H -0.125133 0.819115 -0.067714 0.064675 -0.076962 -0.016877 9 C 0.006986 -0.067714 5.877584 0.359310 -0.558161 -0.024424 10 H -0.050013 0.064675 0.359310 0.790114 -0.199197 -0.010382 11 C 0.028091 -0.076962 -0.558161 -0.199197 6.641522 0.457457 12 H -0.001057 -0.016877 -0.024424 -0.010382 0.457457 0.370250 13 H -0.006732 -0.008096 -0.024721 -0.009186 0.384938 0.005852 14 H 0.008242 -0.010255 -0.046936 -0.040350 0.455929 -0.003572 15 C 0.034648 -0.154286 -0.050616 -0.010350 0.010302 0.003877 16 H -0.000021 0.011881 -0.004350 0.004166 -0.001445 0.000233 17 H 0.006307 -0.048957 -0.001622 -0.002785 0.000425 0.000450 18 H 0.002130 -0.008908 -0.000789 -0.000327 0.001507 0.000086 19 O 0.020353 0.007759 -0.012428 0.008571 -0.000177 0.000422 20 O -0.007142 0.000849 -0.000147 0.000253 -0.001005 -0.000121 21 O 0.001254 -0.009099 0.016522 -0.019662 0.006912 -0.000335 22 O -0.003092 -0.009653 -0.192261 0.019227 0.066022 0.005997 23 H -0.000242 0.000581 0.005415 0.035245 -0.018478 -0.001033 13 14 15 16 17 18 1 H 0.001162 -0.000525 0.021667 -0.001388 0.001780 0.000779 2 C 0.001645 -0.002659 -0.122034 -0.003265 -0.013479 -0.048655 3 H -0.000331 0.001085 -0.001996 -0.000241 0.001150 -0.002163 4 H -0.000214 -0.000122 -0.093343 0.000580 -0.009077 -0.015435 5 C 0.001042 0.007621 -0.629231 0.062165 -0.138877 -0.112031 6 C -0.007857 -0.009668 -0.151541 -0.019418 -0.043942 0.009516 7 H -0.006732 0.008242 0.034648 -0.000021 0.006307 0.002130 8 H -0.008096 -0.010255 -0.154286 0.011881 -0.048957 -0.008908 9 C -0.024721 -0.046936 -0.050616 -0.004350 -0.001622 -0.000789 10 H -0.009186 -0.040350 -0.010350 0.004166 -0.002785 -0.000327 11 C 0.384938 0.455929 0.010302 -0.001445 0.000425 0.001507 12 H 0.005852 -0.003572 0.003877 0.000233 0.000450 0.000086 13 H 0.406199 -0.014549 0.001478 -0.000333 -0.000019 0.000131 14 H -0.014549 0.391566 -0.001840 -0.000426 0.000063 -0.000002 15 C 0.001478 -0.001840 7.072763 0.242452 0.568696 0.516742 16 H -0.000333 -0.000426 0.242452 0.348334 -0.026241 -0.011550 17 H -0.000019 0.000063 0.568696 -0.026241 0.411220 0.023239 18 H 0.000131 -0.000002 0.516742 -0.011550 0.023239 0.364811 19 O 0.000325 -0.000495 0.113676 0.001841 0.027795 0.002755 20 O -0.000125 -0.000051 0.056409 -0.000641 0.010196 0.014794 21 O 0.005580 -0.011377 -0.002748 0.009124 0.001649 -0.003179 22 O 0.007130 -0.019108 0.006962 0.000701 0.000979 0.000519 23 H -0.000758 -0.001591 0.000407 -0.000277 -0.000047 -0.000033 19 20 21 22 23 1 H 0.022441 0.009819 -0.003376 0.001003 0.000098 2 C 0.125859 0.087643 0.023087 -0.008309 0.001727 3 H -0.005231 0.002717 0.002470 -0.004186 0.000538 4 H 0.022492 -0.015257 0.002595 -0.000155 0.000309 5 C -0.556045 -0.253217 -0.072412 0.014462 -0.002828 6 C -0.006991 -0.013861 0.016178 -0.022452 0.002641 7 H 0.020353 -0.007142 0.001254 -0.003092 -0.000242 8 H 0.007759 0.000849 -0.009099 -0.009653 0.000581 9 C -0.012428 -0.000147 0.016522 -0.192261 0.005415 10 H 0.008571 0.000253 -0.019662 0.019227 0.035245 11 C -0.000177 -0.001005 0.006912 0.066022 -0.018478 12 H 0.000422 -0.000121 -0.000335 0.005997 -0.001033 13 H 0.000325 -0.000125 0.005580 0.007130 -0.000758 14 H -0.000495 -0.000051 -0.011377 -0.019108 -0.001591 15 C 0.113676 0.056409 -0.002748 0.006962 0.000407 16 H 0.001841 -0.000641 0.009124 0.000701 -0.000277 17 H 0.027795 0.010196 0.001649 0.000979 -0.000047 18 H 0.002755 0.014794 -0.003179 0.000519 -0.000033 19 O 8.837622 -0.300609 0.004943 0.000177 -0.000010 20 O -0.300609 8.850936 0.000291 -0.000072 0.000062 21 O 0.004943 0.000291 8.649554 -0.179193 0.017795 22 O 0.000177 -0.000072 -0.179193 8.468180 0.204257 23 H -0.000010 0.000062 0.017795 0.204257 0.588862 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003749 -0.007514 -0.003507 0.001257 -0.001052 0.002719 2 C -0.007514 -0.078661 0.030122 -0.026897 0.082154 -0.002088 3 H -0.003507 0.030122 -0.008264 0.009712 -0.015348 0.001621 4 H 0.001257 -0.026897 0.009712 -0.017207 0.020165 -0.001957 5 C -0.001052 0.082154 -0.015348 0.020165 -0.105400 -0.034069 6 C 0.002719 -0.002088 0.001621 -0.001957 -0.034069 0.076271 7 H 0.000037 0.005867 -0.001242 0.000915 -0.001117 -0.008105 8 H -0.001772 -0.010152 0.002951 -0.001501 -0.034554 0.010355 9 C 0.002932 -0.000083 -0.002817 0.000165 -0.014733 -0.013532 10 H 0.001311 -0.004500 0.000293 -0.000663 -0.005223 -0.008592 11 C 0.000493 0.000560 -0.001110 0.000306 0.001534 0.001669 12 H 0.000154 -0.000069 -0.000276 0.000077 -0.000652 -0.005087 13 H -0.000006 -0.000232 -0.000017 -0.000003 0.000294 0.000390 14 H 0.000044 0.000135 -0.000048 0.000015 0.000060 0.000585 15 C 0.002080 0.040268 -0.012239 0.013199 0.062372 -0.025767 16 H -0.000053 -0.007684 0.000048 -0.001272 -0.003554 -0.002994 17 H 0.000097 0.005624 -0.000622 0.001038 0.005983 0.001411 18 H 0.000231 0.006106 -0.001212 0.002136 0.004905 -0.002381 19 O 0.004831 -0.032482 -0.000999 -0.004068 0.021147 0.041599 20 O -0.004630 -0.001032 0.002477 0.000639 0.004100 -0.011923 21 O -0.000479 -0.000827 0.001162 -0.000207 0.000024 0.001522 22 O -0.000048 0.000160 0.000177 -0.000025 -0.000086 0.000807 23 H 0.000018 0.000303 -0.000101 0.000036 -0.000173 0.000027 7 8 9 10 11 12 1 H 0.000037 -0.001772 0.002932 0.001311 0.000493 0.000154 2 C 0.005867 -0.010152 -0.000083 -0.004500 0.000560 -0.000069 3 H -0.001242 0.002951 -0.002817 0.000293 -0.001110 -0.000276 4 H 0.000915 -0.001501 0.000165 -0.000663 0.000306 0.000077 5 C -0.001117 -0.034554 -0.014733 -0.005223 0.001534 -0.000652 6 C -0.008105 0.010355 -0.013532 -0.008592 0.001669 -0.005087 7 H 0.004936 -0.006572 0.003949 0.003866 -0.000125 0.002019 8 H -0.006572 0.039154 0.003497 -0.007420 -0.007506 -0.005064 9 C 0.003949 0.003497 0.007715 0.003966 0.000612 0.002759 10 H 0.003866 -0.007420 0.003966 0.008497 0.004349 0.003065 11 C -0.000125 -0.007506 0.000612 0.004349 0.000472 0.001350 12 H 0.002019 -0.005064 0.002759 0.003065 0.001350 0.003224 13 H -0.000824 0.000589 0.000511 0.000178 -0.000340 -0.000570 14 H -0.000064 0.000166 -0.000032 -0.000419 -0.000466 -0.000383 15 C -0.004511 0.009654 0.000293 0.003426 -0.000329 -0.000035 16 H 0.000356 -0.004251 0.000602 0.000640 0.000323 0.000077 17 H -0.000343 0.003475 -0.000789 0.000202 -0.000305 -0.000019 18 H -0.000338 0.001202 0.000202 0.000104 0.000014 -0.000025 19 O -0.001002 0.004221 0.003350 0.000791 0.000202 0.000260 20 O 0.000934 0.000254 -0.000198 -0.000098 -0.000146 -0.000030 21 O -0.000679 0.003044 -0.000396 -0.002285 -0.000552 -0.000428 22 O -0.000175 0.001170 -0.000165 -0.001122 -0.000719 -0.000268 23 H -0.000003 -0.000002 -0.000035 0.000244 0.000024 0.000008 13 14 15 16 17 18 1 H -0.000006 0.000044 0.002080 -0.000053 0.000097 0.000231 2 C -0.000232 0.000135 0.040268 -0.007684 0.005624 0.006106 3 H -0.000017 -0.000048 -0.012239 0.000048 -0.000622 -0.001212 4 H -0.000003 0.000015 0.013199 -0.001272 0.001038 0.002136 5 C 0.000294 0.000060 0.062372 -0.003554 0.005983 0.004905 6 C 0.000390 0.000585 -0.025767 -0.002994 0.001411 -0.002381 7 H -0.000824 -0.000064 -0.004511 0.000356 -0.000343 -0.000338 8 H 0.000589 0.000166 0.009654 -0.004251 0.003475 0.001202 9 C 0.000511 -0.000032 0.000293 0.000602 -0.000789 0.000202 10 H 0.000178 -0.000419 0.003426 0.000640 0.000202 0.000104 11 C -0.000340 -0.000466 -0.000329 0.000323 -0.000305 0.000014 12 H -0.000570 -0.000383 -0.000035 0.000077 -0.000019 -0.000025 13 H 0.000376 -0.000178 -0.000086 0.000001 -0.000013 0.000003 14 H -0.000178 0.000584 -0.000092 0.000006 -0.000018 -0.000003 15 C -0.000086 -0.000092 -0.053687 0.017636 -0.013838 -0.009704 16 H 0.000001 0.000006 0.017636 -0.006388 0.002434 0.004268 17 H -0.000013 -0.000018 -0.013838 0.002434 -0.000453 -0.002018 18 H 0.000003 -0.000003 -0.009704 0.004268 -0.002018 -0.004634 19 O -0.000044 0.000009 -0.033207 -0.000271 -0.000561 -0.002807 20 O -0.000020 -0.000006 0.005038 0.002011 -0.003072 0.000747 21 O 0.000024 0.000088 -0.000866 -0.000807 0.000265 -0.000011 22 O 0.000001 0.000020 -0.000399 -0.000136 -0.000023 -0.000008 23 H -0.000002 -0.000010 -0.000153 0.000061 -0.000025 -0.000029 19 20 21 22 23 1 H 0.004831 -0.004630 -0.000479 -0.000048 0.000018 2 C -0.032482 -0.001032 -0.000827 0.000160 0.000303 3 H -0.000999 0.002477 0.001162 0.000177 -0.000101 4 H -0.004068 0.000639 -0.000207 -0.000025 0.000036 5 C 0.021147 0.004100 0.000024 -0.000086 -0.000173 6 C 0.041599 -0.011923 0.001522 0.000807 0.000027 7 H -0.001002 0.000934 -0.000679 -0.000175 -0.000003 8 H 0.004221 0.000254 0.003044 0.001170 -0.000002 9 C 0.003350 -0.000198 -0.000396 -0.000165 -0.000035 10 H 0.000791 -0.000098 -0.002285 -0.001122 0.000244 11 C 0.000202 -0.000146 -0.000552 -0.000719 0.000024 12 H 0.000260 -0.000030 -0.000428 -0.000268 0.000008 13 H -0.000044 -0.000020 0.000024 0.000001 -0.000002 14 H 0.000009 -0.000006 0.000088 0.000020 -0.000010 15 C -0.033207 0.005038 -0.000866 -0.000399 -0.000153 16 H -0.000271 0.002011 -0.000807 -0.000136 0.000061 17 H -0.000561 -0.003072 0.000265 -0.000023 -0.000025 18 H -0.002807 0.000747 -0.000011 -0.000008 -0.000029 19 O 0.468897 -0.176520 -0.000058 -0.000004 0.000003 20 O -0.176520 0.889910 -0.000105 -0.000011 -0.000003 21 O -0.000058 -0.000105 0.001007 0.000349 -0.000013 22 O -0.000004 -0.000011 0.000349 0.000578 -0.000141 23 H 0.000003 -0.000003 -0.000013 -0.000141 -0.000010 Mulliken charges and spin densities: 1 2 1 H 0.275820 0.000893 2 C -1.357974 -0.000919 3 H 0.332035 0.000763 4 H 0.211428 -0.004139 5 C 1.753084 -0.013224 6 C -0.436083 0.022483 7 H 0.242510 -0.002223 8 H 0.348796 0.000939 9 C 0.847708 -0.002228 10 H 0.167747 0.000610 11 C -1.221300 0.000309 12 H 0.229697 0.000088 13 H 0.257439 0.000034 14 H 0.299020 -0.000006 15 C -1.432094 -0.000946 16 H 0.388119 0.001054 17 H 0.231100 -0.001571 18 H 0.266063 -0.003250 19 O -0.315044 0.293288 20 O -0.441723 0.708316 21 O -0.456570 -0.000229 22 O -0.357136 -0.000067 23 H 0.167358 0.000025 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.538691 -0.003402 5 C 1.753084 -0.013224 6 C 0.155222 0.021199 9 C 1.015455 -0.001618 11 C -0.435143 0.000425 15 C -0.546812 -0.004712 19 O -0.315044 0.293288 20 O -0.441723 0.708316 21 O -0.456570 -0.000229 22 O -0.189778 -0.000043 APT charges: 1 1 H -0.001803 2 C -0.046953 3 H 0.012172 4 H 0.024545 5 C 0.461621 6 C -0.007323 7 H 0.004196 8 H -0.006079 9 C 0.469005 10 H -0.054357 11 C -0.017678 12 H 0.003767 13 H -0.001248 14 H 0.009510 15 C -0.050875 16 H 0.042290 17 H 0.000594 18 H 0.014074 19 O -0.321079 20 O -0.143570 21 O -0.331497 22 O -0.300528 23 H 0.241215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.012039 5 C 0.461621 6 C -0.009206 9 C 0.414649 11 C -0.005648 15 C 0.006083 19 O -0.321079 20 O -0.143570 21 O -0.331497 22 O -0.059314 Electronic spatial extent (au): = 1828.0319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0785 Y= -0.6751 Z= 1.5168 Tot= 2.6602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1972 YY= -56.9356 ZZ= -59.3611 XY= 2.6136 XZ= 2.8460 YZ= -2.1868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0326 YY= 7.2291 ZZ= 4.8035 XY= 2.6136 XZ= 2.8460 YZ= -2.1868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4304 YYY= -14.0288 ZZZ= -1.9911 XYY= 10.8911 XXY= -9.9580 XXZ= 8.2510 XZZ= -2.3895 YZZ= -0.9018 YYZ= 5.7743 XYZ= -7.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1752.8648 YYYY= -415.6079 ZZZZ= -256.2466 XXXY= 1.3524 XXXZ= 17.2070 YYYX= -53.4709 YYYZ= -7.1884 ZZZX= 2.1433 ZZZY= -3.0119 XXYY= -312.8289 XXZZ= -296.1897 YYZZ= -113.5933 XXYZ= -16.6200 YYXZ= 12.5371 ZZXY= -11.2494 N-N= 5.984161347447D+02 E-N=-2.454600255645D+03 KE= 5.340838049962D+02 Exact polarizability: 111.777 0.616 90.305 1.181 -1.267 82.880 Approx polarizability: 109.296 -0.979 98.423 1.420 -1.839 93.347 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.95041 -0.33913 -0.31702 2 C(13) 0.00309 3.47835 1.24116 1.16025 3 H(1) -0.00035 -1.56911 -0.55990 -0.52340 4 H(1) -0.00021 -0.93203 -0.33257 -0.31089 5 C(13) -0.00940 -10.56345 -3.76930 -3.52359 6 C(13) -0.00114 -1.28354 -0.45800 -0.42814 7 H(1) -0.00021 -0.93813 -0.33475 -0.31293 8 H(1) -0.00001 -0.04658 -0.01662 -0.01554 9 C(13) -0.00074 -0.83393 -0.29757 -0.27817 10 H(1) 0.00007 0.29120 0.10391 0.09713 11 C(13) -0.00004 -0.04152 -0.01482 -0.01385 12 H(1) 0.00000 0.00511 0.00182 0.00170 13 H(1) 0.00000 -0.00351 -0.00125 -0.00117 14 H(1) -0.00002 -0.07343 -0.02620 -0.02449 15 C(13) 0.00225 2.53419 0.90426 0.84531 16 H(1) -0.00044 -1.96217 -0.70015 -0.65451 17 H(1) -0.00024 -1.06593 -0.38035 -0.35555 18 H(1) -0.00011 -0.50632 -0.18067 -0.16889 19 O(17) 0.03920 -23.76126 -8.47861 -7.92590 20 O(17) 0.04005 -24.28015 -8.66376 -8.09899 21 O(17) 0.00002 -0.01456 -0.00519 -0.00486 22 O(17) -0.00004 0.02460 0.00878 0.00821 23 H(1) 0.00000 -0.00078 -0.00028 -0.00026 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000591 -0.004788 0.004196 2 Atom -0.004305 -0.002319 0.006624 3 Atom 0.002307 -0.000609 -0.001699 4 Atom -0.001290 0.000895 0.000395 5 Atom 0.010413 -0.003558 -0.006856 6 Atom 0.009659 -0.005183 -0.004476 7 Atom 0.008066 -0.002758 -0.005308 8 Atom 0.006067 -0.003788 -0.002279 9 Atom 0.002345 -0.001142 -0.001203 10 Atom 0.002756 -0.001524 -0.001232 11 Atom 0.001631 -0.000817 -0.000814 12 Atom 0.001363 -0.000536 -0.000827 13 Atom 0.001397 -0.000673 -0.000724 14 Atom 0.001059 -0.000529 -0.000530 15 Atom -0.004090 0.011643 -0.007554 16 Atom 0.002235 0.000815 -0.003050 17 Atom -0.000588 -0.002036 0.002624 18 Atom -0.002193 0.008784 -0.006592 19 Atom -0.817416 -0.733583 1.550999 20 Atom -1.511553 -1.315795 2.827349 21 Atom 0.002192 -0.001007 -0.001185 22 Atom 0.001047 -0.000548 -0.000499 23 Atom 0.000922 -0.000334 -0.000588 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001066 0.007157 -0.001033 2 Atom -0.002358 0.002296 -0.016839 3 Atom -0.003909 0.002492 -0.002314 4 Atom -0.006106 0.007064 -0.009774 5 Atom -0.008025 0.001200 -0.000458 6 Atom 0.000986 -0.000621 0.000815 7 Atom 0.006875 0.001192 0.000697 8 Atom 0.001799 -0.004316 -0.000769 9 Atom 0.000320 -0.000198 0.000058 10 Atom -0.000163 0.001274 -0.000048 11 Atom 0.000402 0.000014 0.000003 12 Atom 0.000896 0.000236 0.000085 13 Atom 0.000538 -0.000423 -0.000087 14 Atom 0.000207 0.000077 0.000015 15 Atom -0.003649 -0.001992 0.013453 16 Atom -0.004328 -0.001263 0.001539 17 Atom -0.004068 -0.006156 0.005203 18 Atom -0.007747 -0.003391 0.005446 19 Atom -0.032335 0.079898 0.473738 20 Atom 0.007286 0.136157 0.858462 21 Atom -0.001012 -0.000229 0.000167 22 Atom -0.000346 0.000105 0.000000 23 Atom -0.000662 0.000181 -0.000073 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.757 -0.984 -0.920 0.6316 0.6580 -0.4102 1 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 -0.4750 0.7465 0.4660 Bcc 0.0099 5.293 1.889 1.766 0.6128 -0.0995 0.7840 Baa -0.0153 -2.052 -0.732 -0.684 0.0439 0.7944 0.6058 2 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 0.9902 0.0460 -0.1321 Bcc 0.0200 2.685 0.958 0.896 0.1328 -0.6056 0.7846 Baa -0.0037 -1.957 -0.698 -0.653 0.2697 0.7759 0.5703 3 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 -0.6070 -0.3228 0.7262 Bcc 0.0064 3.426 1.222 1.143 0.7476 -0.5420 0.3839 Baa -0.0093 -4.966 -1.772 -1.656 -0.2132 0.6064 0.7661 4 H(1) Bbb -0.0063 -3.339 -1.191 -1.114 0.8489 0.5031 -0.1621 Bcc 0.0156 8.305 2.963 2.770 0.4837 -0.6157 0.6220 Baa -0.0072 -0.971 -0.346 -0.324 0.4144 0.8728 -0.2577 5 C(13) Bbb -0.0069 -0.928 -0.331 -0.309 0.0534 0.2594 0.9643 Bcc 0.0141 1.898 0.677 0.633 0.9085 -0.4134 0.0609 Baa -0.0058 -0.779 -0.278 -0.260 -0.0751 0.8343 -0.5462 6 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 -0.0015 0.5476 0.8367 Bcc 0.0097 1.308 0.467 0.436 0.9972 0.0637 -0.0399 Baa -0.0061 -3.261 -1.164 -1.088 -0.4210 0.8944 -0.1510 7 H(1) Bbb -0.0054 -2.883 -1.029 -0.962 -0.1387 0.1010 0.9852 Bcc 0.0115 6.144 2.192 2.049 0.8964 0.4357 0.0815 Baa -0.0041 -2.195 -0.783 -0.732 0.2195 0.6011 0.7684 8 H(1) Bbb -0.0041 -2.189 -0.781 -0.730 -0.3552 0.7828 -0.5108 Bcc 0.0082 4.384 1.564 1.462 0.9086 0.1608 -0.3854 Baa -0.0013 -0.171 -0.061 -0.057 0.0964 -0.5974 0.7962 9 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 -0.0392 0.7970 0.6027 Bcc 0.0024 0.320 0.114 0.107 0.9946 0.0893 -0.0534 Baa -0.0016 -0.856 -0.305 -0.285 -0.2805 -0.0003 0.9599 10 H(1) Bbb -0.0015 -0.817 -0.291 -0.272 0.0350 0.9993 0.0105 Bcc 0.0031 1.673 0.597 0.558 0.9592 -0.0365 0.2803 Baa -0.0009 -0.118 -0.042 -0.039 -0.1578 0.9874 -0.0087 11 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0071 0.0076 0.9999 Bcc 0.0017 0.228 0.081 0.076 0.9874 0.1578 0.0058 Baa -0.0009 -0.477 -0.170 -0.159 -0.3792 0.9087 0.1745 12 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 -0.0240 -0.1981 0.9799 Bcc 0.0017 0.930 0.332 0.310 0.9250 0.3673 0.0970 Baa -0.0008 -0.438 -0.156 -0.146 0.2929 -0.6689 0.6832 13 H(1) Bbb -0.0008 -0.421 -0.150 -0.140 -0.0370 0.7061 0.7072 Bcc 0.0016 0.858 0.306 0.286 0.9554 0.2324 -0.1820 Baa -0.0006 -0.297 -0.106 -0.099 -0.1153 0.9730 -0.2002 14 H(1) Bbb -0.0005 -0.284 -0.101 -0.095 -0.0724 0.1927 0.9786 Bcc 0.0011 0.582 0.207 0.194 0.9907 0.1273 0.0483 Baa -0.0145 -1.943 -0.693 -0.648 0.0101 -0.4567 0.8896 15 C(13) Bbb -0.0048 -0.648 -0.231 -0.216 0.9845 0.1601 0.0710 Bcc 0.0193 2.591 0.925 0.864 -0.1749 0.8751 0.4512 Baa -0.0036 -1.931 -0.689 -0.644 -0.1306 -0.4364 0.8902 16 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.6588 0.6328 0.4069 Bcc 0.0063 3.372 1.203 1.125 0.7409 -0.6396 -0.2049 Baa -0.0054 -2.908 -1.038 -0.970 0.5072 0.8470 -0.1591 17 H(1) Bbb -0.0053 -2.846 -1.015 -0.949 0.6682 -0.2699 0.6934 Bcc 0.0108 5.753 2.053 1.919 -0.5443 0.4580 0.7028 Baa -0.0086 -4.594 -1.639 -1.532 0.3055 -0.1580 0.9390 18 H(1) Bbb -0.0061 -3.255 -1.161 -1.086 0.8412 0.5068 -0.1884 Bcc 0.0147 7.849 2.801 2.618 -0.4461 0.8475 0.2877 Baa -0.8712 63.040 22.494 21.028 0.6748 0.7197 -0.1630 19 O(17) Bbb -0.7762 56.168 20.042 18.736 0.7374 -0.6664 0.1103 Bcc 1.6474 -119.208 -42.536 -39.764 0.0292 0.1947 0.9804 Baa -1.5253 110.372 39.383 36.816 0.8934 0.4346 -0.1137 20 O(17) Bbb -1.4769 106.866 38.133 35.647 -0.4482 0.8793 -0.1612 Bcc 3.0022 -217.238 -77.516 -72.463 0.0299 0.1950 0.9804 Baa -0.0014 0.098 0.035 0.033 0.2021 0.8275 -0.5238 21 O(17) Bbb -0.0011 0.083 0.030 0.028 0.2059 0.4870 0.8488 Bcc 0.0025 -0.181 -0.065 -0.060 0.9575 -0.2794 -0.0720 Baa -0.0006 0.045 0.016 0.015 0.2103 0.9610 -0.1794 22 O(17) Bbb -0.0005 0.036 0.013 0.012 -0.0244 0.1886 0.9817 Bcc 0.0011 -0.081 -0.029 -0.027 0.9773 -0.2021 0.0631 Baa -0.0006 -0.331 -0.118 -0.110 0.4042 0.8477 -0.3435 23 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 0.0442 0.3570 0.9330 Bcc 0.0012 0.655 0.234 0.218 0.9136 -0.3923 0.1068 --------------------------------------------------------------------------------- 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 --- -8.1858 -2.9087 -0.0009 -0.0007 0.0003 6.2003 Low frequencies --- 42.7894 99.1001 107.0513 Diagonal vibrational polarizability: 20.0093583 43.3188137 57.6474456 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 -- 42.6432 99.0999 107.0467 Red. masses -- 3.7614 4.4993 4.8459 Frc consts -- 0.0040 0.0260 0.0327 IR Inten -- 1.5508 4.2711 2.6533 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.21 0.05 -0.11 -0.03 0.11 -0.08 -0.13 0.03 2 6 -0.11 0.14 0.12 -0.01 -0.01 0.07 -0.09 -0.10 -0.01 3 1 -0.14 0.13 0.24 0.04 0.05 0.09 -0.11 -0.12 -0.03 4 1 -0.14 0.18 0.12 0.03 -0.09 0.00 -0.11 -0.08 -0.04 5 6 -0.02 0.00 0.07 0.03 0.05 0.09 -0.05 -0.04 0.01 6 6 0.00 -0.03 0.06 -0.01 0.12 0.19 0.00 -0.09 0.04 7 1 0.03 -0.03 0.07 0.01 0.04 0.35 0.00 -0.08 0.01 8 1 -0.01 -0.03 0.06 -0.09 0.28 0.21 0.03 -0.11 0.04 9 6 0.01 -0.06 0.03 0.03 0.05 0.03 0.00 -0.06 0.07 10 1 0.01 -0.19 0.01 0.15 0.12 0.05 0.02 0.06 0.09 11 6 -0.02 0.00 0.16 0.07 -0.04 -0.19 -0.04 -0.06 -0.09 12 1 -0.03 -0.08 0.29 0.17 0.04 -0.28 -0.12 0.02 -0.26 13 1 -0.04 0.15 0.19 -0.02 -0.18 -0.22 -0.03 -0.25 -0.13 14 1 -0.01 -0.03 0.10 0.08 -0.06 -0.24 -0.03 0.06 -0.01 15 6 0.04 -0.11 0.17 0.13 0.09 0.04 -0.11 0.01 -0.03 16 1 0.01 -0.14 0.32 0.13 0.09 0.08 -0.12 -0.01 -0.08 17 1 0.15 -0.21 0.12 0.22 0.13 0.05 -0.13 0.06 -0.01 18 1 0.00 -0.05 0.16 0.12 0.07 -0.07 -0.12 0.02 -0.04 19 8 0.00 -0.01 -0.10 -0.01 -0.01 0.09 0.01 0.06 0.05 20 8 -0.02 0.02 -0.12 0.01 -0.14 -0.25 -0.04 0.13 -0.08 21 8 0.03 0.03 -0.12 -0.14 -0.02 0.07 0.00 -0.12 0.18 22 8 0.07 0.01 -0.21 -0.08 -0.05 -0.09 0.27 0.20 -0.12 23 1 0.11 -0.08 -0.32 -0.06 0.03 0.05 0.56 0.25 0.14 4 5 6 A A A Frequencies -- 131.9569 177.7151 204.1528 Red. masses -- 4.3757 2.6195 1.1618 Frc consts -- 0.0449 0.0487 0.0285 IR Inten -- 1.5923 7.3401 81.2143 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.05 0.05 -0.25 -0.13 0.06 -0.03 0.04 -0.01 2 6 0.11 -0.03 0.05 -0.11 -0.11 0.02 0.00 0.03 0.00 3 1 0.04 -0.13 -0.06 -0.06 -0.04 0.07 0.02 0.05 0.01 4 1 0.07 0.09 0.16 -0.08 -0.20 -0.09 0.01 0.01 0.00 5 6 -0.01 -0.01 0.05 -0.01 -0.05 0.04 -0.01 0.02 0.00 6 6 0.00 -0.07 -0.08 -0.01 -0.04 0.11 0.00 0.01 0.00 7 1 0.02 0.00 -0.20 0.00 -0.10 0.23 0.01 0.01 0.01 8 1 -0.01 -0.19 -0.11 -0.10 0.09 0.13 0.00 0.02 0.00 9 6 0.00 -0.01 -0.06 0.05 -0.01 -0.04 -0.01 -0.01 0.00 10 1 -0.02 -0.07 -0.07 0.16 -0.05 -0.04 0.00 -0.01 0.00 11 6 -0.04 0.05 0.03 -0.07 0.08 -0.13 0.02 -0.04 -0.01 12 1 -0.05 -0.02 0.14 0.01 0.01 0.02 -0.06 0.03 -0.18 13 1 -0.08 0.17 0.05 -0.32 0.19 -0.12 0.15 -0.19 -0.04 14 1 -0.02 0.04 -0.03 0.02 0.10 -0.38 -0.02 0.02 0.15 15 6 -0.16 0.00 0.07 0.02 -0.02 0.00 0.00 0.03 -0.01 16 1 -0.04 0.14 -0.19 -0.08 -0.16 0.18 0.02 0.05 -0.03 17 1 -0.50 0.02 0.10 0.29 -0.01 -0.01 -0.03 0.04 0.00 18 1 -0.01 -0.15 0.28 -0.11 0.12 -0.17 0.02 0.00 0.00 19 8 0.02 0.06 0.24 0.04 0.01 -0.02 -0.02 0.00 0.00 20 8 -0.02 0.00 -0.28 -0.01 0.12 0.00 -0.01 -0.03 0.01 21 8 0.10 0.03 -0.10 0.11 0.04 -0.09 0.00 -0.01 0.00 22 8 0.00 -0.02 0.10 0.00 -0.02 0.12 0.02 0.05 0.05 23 1 -0.09 -0.09 -0.08 -0.08 -0.20 -0.21 0.14 -0.51 -0.76 7 8 9 A A A Frequencies -- 221.6485 236.4353 244.7205 Red. masses -- 1.5653 1.2385 1.9720 Frc consts -- 0.0453 0.0408 0.0696 IR Inten -- 0.6501 7.5217 9.3964 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.07 0.01 0.00 0.03 -0.03 0.19 -0.10 0.01 2 6 0.07 -0.06 -0.01 0.06 0.01 -0.02 0.03 -0.06 0.00 3 1 0.11 -0.02 -0.02 0.12 0.08 -0.02 -0.06 -0.18 -0.08 4 1 0.10 -0.12 -0.01 0.11 -0.06 0.00 -0.03 0.07 0.04 5 6 0.03 -0.04 0.00 0.01 0.01 -0.02 0.03 -0.05 0.00 6 6 0.00 -0.01 -0.02 0.01 0.00 -0.04 0.00 -0.01 0.02 7 1 -0.06 -0.01 -0.06 -0.01 0.03 -0.10 -0.07 -0.01 -0.03 8 1 0.01 -0.04 -0.03 0.04 -0.06 -0.05 0.03 -0.05 0.01 9 6 -0.02 0.04 0.01 -0.02 0.01 0.01 -0.02 0.04 0.06 10 1 -0.04 0.05 0.02 -0.03 0.05 0.02 0.00 0.08 0.06 11 6 -0.01 0.04 0.03 0.01 -0.02 0.01 -0.05 0.05 -0.02 12 1 -0.23 0.15 -0.28 0.26 -0.15 0.37 0.03 0.00 0.10 13 1 0.26 -0.23 -0.02 -0.27 0.31 0.07 -0.22 0.14 0.00 14 1 -0.08 0.20 0.37 0.07 -0.22 -0.36 0.00 0.02 -0.19 15 6 -0.02 -0.07 0.03 -0.03 -0.01 0.00 0.05 -0.07 0.02 16 1 -0.20 -0.31 0.28 -0.18 -0.21 0.20 0.24 0.18 -0.25 17 1 0.32 -0.13 -0.02 0.25 -0.04 -0.04 -0.37 -0.07 0.05 18 1 -0.23 0.18 -0.11 -0.20 0.20 -0.13 0.28 -0.33 0.26 19 8 0.06 0.00 0.03 0.00 0.00 0.02 0.09 -0.01 -0.07 20 8 0.02 0.07 -0.03 0.01 -0.02 -0.02 0.04 0.10 0.00 21 8 -0.06 0.04 0.01 -0.05 -0.02 0.06 -0.10 0.02 0.08 22 8 -0.06 -0.01 -0.03 0.00 0.04 0.00 -0.06 -0.01 -0.04 23 1 -0.06 -0.02 -0.07 0.09 -0.12 -0.20 0.01 -0.21 -0.32 10 11 12 A A A Frequencies -- 285.9818 301.9268 318.3589 Red. masses -- 1.0784 2.8906 3.3753 Frc consts -- 0.0520 0.1553 0.2016 IR Inten -- 0.2616 1.5775 0.7978 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 -0.08 0.00 -0.13 -0.18 0.07 -0.01 0.08 -0.01 2 6 0.02 -0.01 0.00 -0.03 -0.12 -0.02 0.12 0.04 0.02 3 1 -0.30 -0.41 -0.19 0.02 -0.07 -0.04 0.24 0.18 0.02 4 1 -0.20 0.45 0.17 0.01 -0.22 -0.12 0.22 -0.13 0.05 5 6 0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 0.02 0.01 6 6 -0.01 0.02 0.02 -0.04 0.05 -0.01 -0.06 0.01 -0.02 7 1 0.00 -0.01 0.09 -0.05 0.02 0.05 0.03 -0.02 0.08 8 1 -0.03 0.09 0.04 -0.12 0.10 0.00 -0.12 0.09 -0.01 9 6 -0.01 -0.01 -0.01 -0.02 0.04 -0.07 -0.12 -0.13 -0.08 10 1 0.00 -0.04 -0.01 -0.06 0.00 -0.07 -0.14 -0.18 -0.09 11 6 0.00 -0.02 -0.01 0.20 -0.15 0.02 -0.18 -0.09 0.03 12 1 0.01 -0.02 -0.01 0.44 -0.11 0.07 -0.30 -0.14 0.06 13 1 -0.01 -0.03 -0.01 0.30 -0.10 0.03 -0.15 -0.02 0.04 14 1 0.00 -0.03 -0.02 0.10 -0.44 0.03 -0.17 -0.01 0.07 15 6 0.02 0.01 0.00 0.02 -0.09 0.07 0.23 0.02 -0.01 16 1 -0.05 -0.08 0.12 0.08 0.00 0.05 0.31 0.16 0.09 17 1 0.17 -0.01 -0.01 -0.11 -0.18 0.05 0.31 0.03 -0.02 18 1 -0.07 0.10 -0.08 0.10 -0.17 0.19 0.29 -0.12 -0.15 19 8 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.03 0.03 0.06 20 8 -0.01 -0.01 0.00 -0.05 0.07 -0.01 -0.01 0.09 -0.01 21 8 0.00 -0.01 -0.02 -0.02 0.06 -0.08 -0.04 -0.12 -0.07 22 8 0.00 0.03 0.02 -0.04 0.17 0.05 -0.01 0.09 0.05 23 1 0.01 0.02 0.00 -0.03 0.18 0.08 0.07 0.10 0.12 13 14 15 A A A Frequencies -- 345.9565 363.7800 408.6308 Red. masses -- 2.2944 4.6824 2.6582 Frc consts -- 0.1618 0.3651 0.2615 IR Inten -- 1.9335 3.5291 0.9542 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.06 -0.04 -0.20 0.15 -0.03 -0.08 -0.32 0.13 2 6 0.19 0.03 -0.01 -0.09 0.06 0.06 -0.02 -0.10 -0.13 3 1 0.36 0.19 -0.12 -0.12 0.07 0.28 -0.01 -0.12 -0.33 4 1 0.34 -0.16 0.17 -0.13 0.11 -0.02 -0.01 -0.20 -0.33 5 6 -0.02 -0.01 -0.02 0.07 -0.04 0.01 0.00 0.16 -0.02 6 6 -0.02 0.04 0.14 0.00 -0.02 0.07 0.02 0.09 -0.01 7 1 -0.02 -0.10 0.42 -0.01 -0.10 0.22 0.12 0.09 0.05 8 1 -0.08 0.35 0.19 -0.07 0.14 0.09 0.01 0.14 -0.01 9 6 0.02 -0.03 0.02 -0.05 -0.06 -0.03 -0.01 -0.04 -0.03 10 1 0.09 -0.06 0.02 -0.03 -0.13 -0.04 -0.03 -0.04 -0.03 11 6 -0.01 -0.01 0.01 -0.06 -0.07 0.00 -0.07 0.02 0.01 12 1 -0.03 -0.01 -0.01 -0.09 -0.08 0.00 -0.18 -0.03 0.03 13 1 -0.02 -0.03 0.00 -0.06 -0.06 0.00 -0.07 0.07 0.01 14 1 0.00 0.02 0.01 -0.06 -0.05 0.01 -0.04 0.12 0.02 15 6 -0.13 -0.02 0.00 -0.17 0.04 -0.06 -0.03 0.00 0.18 16 1 -0.16 -0.06 -0.11 -0.26 -0.11 -0.29 -0.02 0.02 0.31 17 1 -0.25 -0.01 0.02 -0.30 0.18 0.01 -0.09 -0.27 0.07 18 1 -0.13 0.04 0.13 -0.23 0.16 0.03 0.00 0.03 0.40 19 8 -0.04 -0.03 -0.14 0.21 -0.01 -0.03 -0.02 0.10 -0.04 20 8 -0.06 0.03 -0.02 0.28 -0.10 0.01 0.09 -0.08 0.01 21 8 0.03 -0.01 -0.01 -0.08 -0.02 -0.08 0.00 -0.07 0.00 22 8 0.02 0.00 0.02 -0.09 0.17 0.05 0.03 -0.02 0.01 23 1 0.01 0.03 0.07 -0.03 0.17 0.09 0.06 -0.03 0.01 16 17 18 A A A Frequencies -- 444.1193 478.5924 563.5223 Red. masses -- 2.5501 2.7376 3.6542 Frc consts -- 0.2964 0.3694 0.6837 IR Inten -- 2.7157 4.0227 18.5410 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.24 0.27 0.03 0.03 -0.08 -0.01 0.03 -0.06 2 6 0.05 -0.11 0.13 0.03 0.03 -0.07 0.00 0.02 -0.05 3 1 0.10 -0.08 -0.06 0.06 0.07 -0.12 -0.01 0.01 -0.02 4 1 0.10 -0.22 0.11 0.06 -0.01 -0.03 -0.01 0.03 -0.09 5 6 -0.01 0.04 0.15 -0.03 0.04 -0.05 0.06 0.01 -0.02 6 6 0.01 -0.06 -0.05 0.02 -0.05 0.04 0.22 -0.09 0.07 7 1 0.06 0.14 -0.41 -0.03 0.04 -0.16 0.23 0.00 -0.13 8 1 0.05 -0.45 -0.12 0.27 -0.21 0.02 0.41 -0.26 0.04 9 6 -0.02 -0.01 0.01 -0.06 -0.03 0.22 0.18 -0.12 0.05 10 1 -0.03 -0.02 0.01 -0.03 -0.14 0.20 0.36 -0.22 0.04 11 6 -0.01 -0.03 0.00 -0.09 -0.15 -0.04 0.05 0.06 -0.01 12 1 0.00 0.00 -0.03 0.16 0.04 -0.25 -0.23 -0.02 0.00 13 1 -0.02 -0.07 -0.01 -0.34 -0.48 -0.12 -0.08 0.10 0.00 14 1 -0.02 -0.03 0.00 -0.04 -0.20 -0.24 0.16 0.40 -0.04 15 6 0.00 0.18 0.05 0.01 -0.03 0.01 0.01 -0.01 0.00 16 1 -0.04 0.12 -0.05 0.03 0.01 0.11 0.00 -0.03 -0.02 17 1 0.05 0.37 0.13 0.04 -0.13 -0.04 -0.04 -0.06 -0.01 18 1 -0.05 0.20 -0.09 0.03 -0.05 0.04 0.02 0.00 0.08 19 8 -0.01 -0.03 -0.17 -0.01 0.05 0.02 -0.09 0.00 0.02 20 8 0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.10 0.00 0.00 21 8 0.00 0.02 -0.03 0.08 0.16 -0.05 -0.11 -0.06 -0.07 22 8 -0.02 0.02 0.00 -0.02 0.01 -0.01 -0.14 0.16 0.02 23 1 -0.03 0.03 0.02 -0.14 0.09 0.03 -0.02 0.12 0.04 19 20 21 A A A Frequencies -- 625.0406 769.3875 799.4883 Red. masses -- 2.9011 4.7284 3.0844 Frc consts -- 0.6678 1.6491 1.1616 IR Inten -- 0.4897 2.3083 7.9934 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.02 0.04 -0.06 -0.13 0.31 0.08 -0.06 0.12 2 6 0.00 0.00 -0.01 0.03 -0.10 0.26 -0.04 -0.02 0.09 3 1 -0.15 -0.12 0.29 -0.03 -0.15 0.41 0.05 0.05 -0.13 4 1 -0.15 0.13 -0.36 -0.01 -0.07 0.13 0.05 -0.11 0.28 5 6 0.22 0.00 0.00 0.14 -0.03 0.00 -0.18 0.09 -0.01 6 6 0.07 0.17 -0.07 0.08 0.11 -0.07 0.00 0.24 0.01 7 1 0.07 0.15 -0.03 0.09 0.05 0.06 0.02 0.44 -0.36 8 1 0.11 0.18 -0.07 0.07 0.23 -0.05 0.22 -0.13 -0.05 9 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.08 10 1 -0.16 -0.04 0.02 -0.13 0.00 -0.01 0.08 -0.17 0.04 11 6 -0.08 -0.06 0.00 -0.04 -0.04 0.01 0.04 0.03 0.01 12 1 -0.07 -0.03 -0.05 -0.08 -0.04 -0.02 -0.04 0.07 -0.08 13 1 -0.20 -0.14 -0.02 -0.13 -0.07 0.00 -0.15 -0.06 -0.01 14 1 -0.04 -0.01 -0.08 0.00 0.03 -0.05 0.14 0.23 -0.11 15 6 0.00 0.04 0.04 0.01 -0.18 -0.17 -0.05 -0.09 -0.10 16 1 -0.16 -0.20 -0.20 -0.04 -0.27 -0.26 0.02 0.01 0.05 17 1 -0.20 0.08 0.07 -0.05 -0.19 -0.17 0.02 -0.21 -0.16 18 1 -0.12 0.29 0.27 -0.02 -0.14 -0.12 0.01 -0.18 -0.14 19 8 0.01 -0.17 0.03 -0.17 0.27 -0.05 0.09 -0.11 0.02 20 8 -0.12 0.06 -0.01 0.02 -0.05 0.01 0.01 0.02 0.00 21 8 0.02 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.09 -0.07 22 8 0.03 -0.02 0.00 0.01 0.00 0.00 0.03 0.00 0.02 23 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.06 -0.01 0.04 22 23 24 A A A Frequencies -- 858.0109 906.8953 957.0725 Red. masses -- 2.6356 1.6770 1.4418 Frc consts -- 1.1432 0.8127 0.7781 IR Inten -- 2.2170 0.6057 1.0330 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.08 0.13 0.05 -0.02 0.01 -0.01 0.22 -0.32 2 6 -0.03 -0.02 0.07 -0.02 0.02 -0.02 0.01 -0.11 0.04 3 1 0.02 0.01 -0.08 0.02 0.05 -0.15 0.02 -0.02 0.45 4 1 0.02 -0.08 0.15 0.02 -0.02 0.03 -0.05 0.09 0.29 5 6 -0.12 0.06 -0.03 0.01 0.03 0.03 -0.01 -0.02 -0.09 6 6 0.13 -0.01 -0.13 0.03 0.03 0.12 0.02 0.00 0.02 7 1 0.36 -0.19 0.35 0.09 0.21 -0.22 -0.02 0.02 -0.04 8 1 -0.02 0.47 -0.05 0.10 -0.31 0.05 0.15 -0.02 0.02 9 6 0.08 -0.07 -0.07 0.03 0.04 -0.08 -0.01 0.02 0.00 10 1 -0.13 0.11 -0.03 0.29 0.20 -0.04 0.09 0.03 0.00 11 6 -0.04 -0.09 -0.01 -0.10 -0.10 -0.06 -0.03 0.00 -0.02 12 1 -0.24 -0.20 0.07 -0.22 -0.30 0.23 0.04 -0.01 0.04 13 1 -0.08 0.02 0.02 0.28 0.24 0.03 0.11 0.05 0.00 14 1 0.01 0.08 0.00 -0.25 -0.24 0.27 -0.10 -0.13 0.07 15 6 -0.05 0.02 0.00 0.02 -0.05 -0.04 -0.02 0.11 -0.01 16 1 0.08 0.20 0.18 -0.05 -0.15 -0.12 0.03 0.20 0.37 17 1 0.09 -0.05 -0.04 -0.07 -0.06 -0.04 -0.01 -0.34 -0.20 18 1 0.05 -0.16 -0.13 -0.03 0.04 0.03 0.09 0.05 0.30 19 8 0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 20 8 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.04 0.13 0.11 0.01 0.05 0.03 -0.01 -0.01 -0.01 22 8 -0.06 0.02 -0.04 0.01 -0.01 0.00 0.01 0.00 0.00 23 1 -0.10 0.03 -0.05 -0.05 0.00 -0.02 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 965.9307 1011.3893 1020.9933 Red. masses -- 1.7138 2.8166 1.3724 Frc consts -- 0.9421 1.6975 0.8429 IR Inten -- 2.9460 4.0882 0.7780 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.15 0.25 0.00 -0.09 0.17 0.23 0.14 -0.28 2 6 0.00 0.04 0.04 0.00 0.02 0.05 -0.12 -0.04 -0.03 3 1 -0.02 -0.02 -0.14 -0.01 -0.01 -0.04 0.15 0.22 -0.26 4 1 0.02 -0.05 -0.10 0.01 -0.03 -0.02 0.09 -0.17 0.56 5 6 -0.01 0.07 -0.01 0.01 0.10 -0.02 0.00 -0.05 0.01 6 6 0.12 -0.07 0.02 -0.12 -0.05 0.03 0.06 0.03 -0.02 7 1 0.27 -0.09 0.15 0.04 0.04 -0.05 0.16 0.03 0.03 8 1 0.22 0.10 0.06 -0.25 -0.17 0.00 -0.05 0.04 -0.02 9 6 -0.09 0.04 0.00 -0.02 -0.09 -0.01 -0.01 0.01 -0.03 10 1 -0.05 0.01 -0.01 -0.06 -0.06 0.00 -0.15 0.00 -0.03 11 6 -0.07 0.11 0.00 0.05 0.04 0.00 -0.01 0.01 0.03 12 1 0.46 0.29 -0.06 0.08 0.07 -0.04 0.09 0.10 -0.07 13 1 0.23 -0.08 -0.03 0.04 0.02 -0.01 -0.09 -0.13 0.00 14 1 -0.26 -0.46 0.07 0.07 0.07 -0.04 0.00 -0.03 -0.07 15 6 -0.01 -0.03 -0.03 0.08 0.02 -0.10 0.07 0.00 0.03 16 1 0.00 -0.01 -0.01 -0.14 -0.28 -0.04 -0.08 -0.22 -0.20 17 1 0.00 -0.06 -0.05 -0.23 -0.39 -0.25 -0.13 0.10 0.09 18 1 0.00 -0.04 -0.03 -0.02 0.34 0.45 -0.06 0.24 0.16 19 8 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 20 8 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.05 -0.03 0.18 -0.04 0.10 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.16 0.05 -0.07 0.00 0.00 0.00 23 1 0.04 -0.01 0.01 0.04 -0.01 -0.05 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1028.5180 1087.9532 1115.1593 Red. masses -- 3.1736 1.7222 2.0772 Frc consts -- 1.9780 1.2010 1.5220 IR Inten -- 7.3163 6.1495 13.1937 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.15 -0.26 -0.09 0.17 -0.28 0.05 -0.07 0.11 2 6 0.01 -0.04 -0.06 0.06 -0.04 -0.07 -0.02 0.05 -0.01 3 1 0.00 0.00 0.15 -0.02 -0.05 0.29 0.01 0.04 -0.20 4 1 -0.03 0.08 0.02 -0.06 0.17 -0.11 0.02 -0.05 -0.07 5 6 0.00 -0.09 0.03 -0.02 0.03 0.10 0.06 -0.01 0.06 6 6 0.05 0.12 0.01 0.02 0.03 0.08 0.05 -0.04 0.04 7 1 -0.08 0.13 -0.09 0.51 0.22 -0.07 -0.11 -0.04 -0.03 8 1 0.16 0.05 0.00 -0.25 -0.26 0.01 -0.32 -0.13 0.01 9 6 0.00 0.06 0.01 -0.03 -0.10 -0.10 0.09 0.18 -0.09 10 1 0.10 0.06 0.01 -0.29 -0.11 -0.11 -0.06 0.13 -0.10 11 6 -0.06 0.01 0.00 0.01 0.05 0.04 -0.04 -0.07 0.12 12 1 0.11 0.04 0.01 0.15 0.17 -0.11 -0.07 0.06 -0.14 13 1 0.06 -0.03 0.00 -0.07 -0.14 -0.01 -0.44 -0.39 0.04 14 1 -0.14 -0.19 0.06 0.05 0.00 -0.12 0.06 0.01 -0.16 15 6 -0.08 -0.04 0.09 -0.03 -0.04 -0.02 -0.05 0.04 -0.07 16 1 0.12 0.22 0.00 0.01 0.02 0.01 0.03 0.16 0.26 17 1 0.20 0.36 0.23 0.03 -0.04 -0.03 0.06 -0.30 -0.21 18 1 0.00 -0.31 -0.42 0.01 -0.14 -0.12 0.09 -0.13 0.07 19 8 -0.02 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.20 -0.13 0.05 -0.02 0.06 0.05 0.00 -0.05 -0.01 22 8 -0.18 0.06 -0.08 0.02 -0.01 0.00 -0.01 0.00 0.00 23 1 0.13 -0.03 -0.04 -0.05 0.01 -0.01 0.07 -0.02 0.00 31 32 33 A A A Frequencies -- 1158.1620 1179.4407 1224.6420 Red. masses -- 1.9311 2.3351 2.3378 Frc consts -- 1.5262 1.9139 2.0657 IR Inten -- 4.3529 54.2643 15.9041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.01 -0.01 0.19 -0.10 0.14 0.02 0.14 -0.24 2 6 0.02 -0.02 0.01 -0.09 0.06 0.01 -0.01 -0.02 -0.06 3 1 -0.03 -0.05 0.14 0.05 0.13 -0.37 0.06 0.08 -0.02 4 1 -0.04 0.06 -0.05 0.10 -0.22 0.11 -0.04 0.07 0.03 5 6 -0.06 0.02 -0.04 0.18 -0.11 0.01 0.03 0.05 0.20 6 6 -0.09 0.02 -0.06 -0.04 0.08 -0.01 -0.01 0.00 -0.13 7 1 -0.11 0.01 -0.05 -0.16 0.07 -0.07 0.23 -0.06 0.14 8 1 -0.12 0.08 -0.06 -0.04 -0.08 -0.04 -0.58 0.14 -0.12 9 6 0.20 -0.04 -0.04 0.00 -0.17 -0.02 0.06 0.01 0.19 10 1 0.59 -0.22 -0.06 0.09 -0.30 -0.03 0.16 0.15 0.22 11 6 -0.10 0.03 0.07 -0.02 0.06 -0.03 -0.03 0.01 -0.06 12 1 0.27 0.19 -0.06 0.20 0.10 0.01 0.04 -0.09 0.15 13 1 -0.04 -0.34 0.00 0.21 0.04 -0.03 0.19 0.13 -0.02 14 1 -0.17 -0.34 -0.06 -0.08 -0.13 0.01 -0.13 -0.09 0.18 15 6 0.04 -0.01 0.02 -0.09 0.05 -0.02 -0.01 -0.01 -0.07 16 1 -0.03 -0.11 -0.13 0.07 0.28 0.29 -0.04 -0.05 0.05 17 1 -0.07 0.11 0.08 0.19 -0.16 -0.12 -0.01 -0.23 -0.16 18 1 -0.05 0.11 0.00 0.12 -0.24 -0.01 0.06 -0.10 0.00 19 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 21 8 -0.04 0.02 0.03 -0.01 0.06 0.05 -0.01 -0.03 -0.06 22 8 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 23 1 0.00 0.01 0.00 -0.06 0.02 -0.01 0.07 0.00 0.04 34 35 36 A A A Frequencies -- 1275.3269 1309.2864 1327.0420 Red. masses -- 6.6528 3.2342 1.6139 Frc consts -- 6.3753 3.2665 1.6745 IR Inten -- 1.8218 21.4123 2.7366 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.02 -0.07 0.15 -0.02 -0.06 0.06 0.13 -0.21 2 6 -0.05 -0.04 0.01 -0.06 -0.08 0.01 -0.02 -0.04 -0.02 3 1 0.08 0.11 0.03 0.12 0.16 0.24 0.12 0.13 -0.04 4 1 0.00 -0.03 0.22 -0.01 -0.01 0.41 -0.08 0.09 -0.02 5 6 0.13 0.13 -0.06 0.16 0.29 -0.13 0.03 0.09 0.15 6 6 -0.01 -0.01 0.02 -0.03 -0.08 0.05 -0.02 -0.03 -0.04 7 1 -0.50 -0.09 -0.07 -0.15 -0.08 -0.03 -0.27 -0.16 0.08 8 1 -0.34 -0.13 -0.01 -0.33 -0.15 0.02 0.57 0.20 0.03 9 6 0.00 -0.04 0.00 0.01 0.01 0.01 -0.09 0.01 -0.07 10 1 -0.03 -0.14 -0.02 -0.09 0.12 0.02 0.44 -0.22 -0.09 11 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.03 -0.02 0.03 12 1 0.03 0.01 0.01 -0.03 -0.01 0.01 -0.06 0.05 -0.12 13 1 0.05 0.02 -0.01 -0.04 -0.02 0.00 -0.08 0.01 0.03 14 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.10 0.07 -0.10 15 6 -0.05 -0.04 0.03 -0.06 -0.08 0.06 0.00 -0.01 -0.03 16 1 0.07 0.12 -0.07 0.12 0.14 -0.27 -0.06 -0.09 -0.05 17 1 0.14 0.08 0.06 0.19 0.13 0.10 0.00 -0.14 -0.09 18 1 -0.03 -0.12 -0.19 -0.08 -0.16 -0.35 0.05 -0.10 -0.05 19 8 0.37 0.18 -0.04 -0.09 -0.10 0.03 0.00 -0.01 0.00 20 8 -0.36 -0.19 0.05 0.07 0.06 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.08 0.02 -0.02 37 38 39 A A A Frequencies -- 1345.1062 1383.6401 1401.9322 Red. masses -- 1.3240 1.1593 1.2515 Frc consts -- 1.4114 1.3076 1.4492 IR Inten -- 6.2774 3.6503 53.0535 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.03 0.03 0.01 0.02 -0.02 0.01 0.18 -0.18 2 6 -0.02 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.03 0.06 3 1 0.02 0.04 -0.04 0.04 0.03 -0.04 0.13 0.07 -0.26 4 1 0.00 -0.04 -0.01 -0.04 0.04 -0.05 -0.12 0.08 -0.21 5 6 0.06 -0.03 -0.06 0.00 0.00 0.01 0.02 0.01 0.00 6 6 -0.10 -0.02 -0.02 -0.02 0.02 0.00 -0.07 -0.01 0.01 7 1 0.72 0.15 0.07 -0.13 -0.03 0.02 0.06 0.02 0.02 8 1 0.03 0.01 -0.01 0.15 -0.03 0.01 0.30 0.01 0.03 9 6 -0.06 0.03 0.01 0.03 -0.08 -0.01 0.06 -0.03 -0.01 10 1 0.53 0.19 0.06 -0.05 0.75 0.15 -0.28 0.25 0.03 11 6 0.02 -0.03 0.04 -0.03 0.00 0.04 -0.02 0.01 0.00 12 1 -0.01 0.04 -0.08 0.14 0.10 -0.05 0.02 -0.01 0.04 13 1 -0.10 0.01 0.04 0.09 -0.05 0.03 0.07 -0.06 -0.01 14 1 0.09 0.12 -0.03 0.06 0.08 -0.13 0.00 -0.01 -0.05 15 6 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 16 1 0.07 0.12 0.04 -0.05 -0.06 -0.03 -0.04 -0.04 -0.07 17 1 0.08 0.10 0.04 0.00 -0.05 -0.02 0.03 -0.06 -0.02 18 1 -0.02 0.00 0.03 0.04 -0.06 -0.03 0.03 -0.07 -0.05 19 8 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.04 -0.03 22 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.02 0.01 23 1 0.01 0.00 0.00 -0.48 0.13 -0.16 0.64 -0.17 0.20 40 41 42 A A A Frequencies -- 1410.7441 1415.6276 1422.6253 Red. masses -- 1.3471 1.2770 1.2521 Frc consts -- 1.5796 1.5077 1.4930 IR Inten -- 37.0991 2.4275 46.7191 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.25 -0.22 -0.03 -0.01 0.02 0.02 -0.23 0.22 2 6 0.01 -0.03 0.10 0.01 0.01 0.00 0.00 0.04 -0.07 3 1 0.10 0.00 -0.36 -0.03 -0.04 0.01 -0.13 -0.05 0.31 4 1 -0.12 0.05 -0.32 0.01 -0.01 0.00 0.13 -0.10 0.25 5 6 -0.01 -0.02 -0.06 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 6 6 0.03 0.00 0.01 0.06 0.01 0.00 0.00 0.02 -0.01 7 1 0.07 0.04 -0.05 -0.11 -0.03 -0.03 0.01 -0.02 0.06 8 1 -0.24 -0.03 -0.01 -0.26 -0.05 -0.02 0.04 -0.06 -0.02 9 6 -0.03 0.02 0.01 -0.04 0.00 -0.01 -0.03 -0.03 -0.01 10 1 0.08 -0.18 -0.02 0.19 -0.02 -0.01 0.14 0.20 0.04 11 6 0.03 0.02 -0.02 -0.07 -0.09 0.03 0.04 0.04 0.01 12 1 -0.13 -0.07 0.06 0.38 0.22 -0.26 -0.20 -0.06 0.05 13 1 -0.13 -0.06 -0.03 0.26 0.38 0.12 -0.14 -0.15 -0.04 14 1 -0.05 -0.11 0.10 0.14 0.41 -0.12 -0.03 -0.19 0.00 15 6 0.01 0.07 0.07 0.01 0.03 0.04 0.01 0.07 0.05 16 1 -0.14 -0.17 -0.29 -0.08 -0.11 -0.13 -0.21 -0.26 -0.23 17 1 0.02 -0.29 -0.09 -0.02 -0.15 -0.05 0.00 -0.28 -0.10 18 1 0.09 -0.17 -0.25 0.05 -0.08 -0.14 0.16 -0.26 -0.23 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.02 -0.01 22 8 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 23 1 -0.28 0.08 -0.09 0.24 -0.06 0.08 0.25 -0.07 0.08 43 44 45 A A A Frequencies -- 1428.5485 1478.1487 1486.2697 Red. masses -- 1.4900 1.0802 1.0477 Frc consts -- 1.7915 1.3906 1.3635 IR Inten -- 5.4758 0.8638 0.3239 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 -0.05 0.03 0.00 -0.01 0.46 -0.12 0.06 2 6 0.01 -0.01 0.03 0.00 0.01 -0.01 -0.04 -0.01 0.00 3 1 0.06 0.03 -0.11 -0.04 -0.04 0.04 0.20 0.30 0.26 4 1 -0.08 0.08 -0.14 0.04 -0.06 0.01 -0.09 0.00 -0.29 5 6 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.11 0.02 0.00 0.01 -0.07 0.03 0.00 0.00 0.01 7 1 -0.30 -0.04 -0.09 -0.01 0.25 -0.57 0.02 0.02 -0.04 8 1 -0.37 -0.02 -0.03 -0.09 0.61 0.14 -0.04 0.02 0.01 9 6 -0.10 -0.08 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 10 1 0.41 0.35 0.09 0.01 0.04 0.00 -0.02 -0.04 -0.01 11 6 0.05 0.04 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.01 12 1 -0.21 0.00 -0.04 0.05 -0.08 0.18 0.08 -0.03 0.09 13 1 -0.14 -0.10 -0.01 0.12 -0.18 -0.04 0.00 -0.06 -0.02 14 1 0.00 -0.19 -0.05 0.05 0.13 -0.07 0.00 0.09 0.05 15 6 0.01 -0.04 -0.03 -0.01 0.01 0.00 0.03 0.01 -0.01 16 1 0.11 0.13 0.17 -0.06 -0.07 -0.09 -0.15 -0.20 0.37 17 1 -0.08 0.17 0.07 0.18 0.04 0.00 -0.38 0.15 0.08 18 1 -0.10 0.17 0.11 0.09 -0.09 0.15 0.09 -0.15 -0.19 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.30 -0.08 0.10 0.01 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1492.9742 1497.2185 1509.0726 Red. masses -- 1.0556 1.0517 1.0670 Frc consts -- 1.3863 1.3891 1.4316 IR Inten -- 3.9022 3.5275 7.0046 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.02 -0.32 -0.10 0.14 -0.22 0.20 -0.17 2 6 0.00 0.01 0.00 0.02 -0.03 -0.01 0.01 0.02 0.02 3 1 -0.04 -0.05 0.00 0.16 0.12 -0.17 -0.25 -0.34 -0.17 4 1 0.03 -0.04 0.00 -0.16 0.37 0.21 0.16 -0.22 0.14 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 0.04 -0.01 6 6 0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 -0.02 -0.08 0.15 0.00 -0.05 0.11 0.03 -0.01 0.02 8 1 0.02 -0.16 -0.04 -0.04 -0.14 -0.03 -0.01 -0.02 0.00 9 6 -0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.01 10 1 0.11 -0.01 -0.02 0.05 -0.04 -0.01 0.02 -0.02 0.00 11 6 -0.03 0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.02 12 1 0.22 -0.22 0.50 0.12 -0.06 0.16 -0.17 -0.04 0.00 13 1 0.18 -0.48 -0.11 -0.02 -0.13 -0.04 0.24 -0.06 0.01 14 1 0.10 0.37 -0.03 0.01 0.14 0.08 0.07 -0.06 -0.28 15 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 0.00 -0.02 16 1 0.12 0.15 -0.07 -0.21 -0.25 0.09 -0.13 -0.18 0.36 17 1 -0.08 -0.16 -0.05 0.19 0.29 0.08 -0.32 0.18 0.09 18 1 -0.15 0.17 -0.14 0.26 -0.28 0.28 0.10 -0.18 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 23 1 0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1511.1507 1521.0600 3038.2487 Red. masses -- 1.0539 1.0609 1.0830 Frc consts -- 1.4180 1.4462 5.8902 IR Inten -- 7.3830 9.8205 18.0411 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.12 -0.11 0.35 0.14 -0.18 -0.01 -0.06 -0.05 2 6 0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.01 3 1 -0.17 -0.21 -0.06 -0.15 -0.12 0.17 -0.06 0.05 -0.01 4 1 0.12 -0.18 0.05 0.14 -0.37 -0.28 0.04 0.02 0.00 5 6 0.01 0.02 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 7 1 -0.06 0.01 -0.05 -0.05 -0.10 0.18 0.00 0.00 0.00 8 1 0.05 0.06 0.02 -0.01 -0.20 -0.05 0.01 0.03 -0.15 9 6 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.02 -0.08 10 1 0.03 0.12 0.00 0.02 0.00 0.00 -0.04 -0.18 0.95 11 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.36 0.06 0.04 0.00 -0.02 0.04 0.02 -0.04 -0.02 13 1 -0.51 0.05 -0.02 0.05 -0.05 -0.01 0.00 0.01 -0.08 14 1 -0.12 0.17 0.58 0.02 0.03 -0.04 -0.03 0.01 -0.01 15 6 0.01 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 16 1 -0.03 -0.05 0.12 -0.09 -0.12 -0.15 0.00 0.00 0.00 17 1 -0.11 0.05 0.03 0.39 0.19 0.03 0.00 0.00 0.00 18 1 0.02 -0.05 -0.06 0.16 -0.14 0.39 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 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 23 1 0.04 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 3057.0507 3059.9561 3062.1175 Red. masses -- 1.0404 1.0366 1.0558 Frc consts -- 5.7289 5.7184 5.8326 IR Inten -- 5.1661 20.5709 21.3437 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.06 -0.05 0.06 0.49 0.43 -0.01 -0.04 -0.03 2 6 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 0.00 3 1 -0.05 0.04 -0.01 0.40 -0.34 0.06 -0.04 0.03 -0.01 4 1 0.05 0.03 -0.01 -0.41 -0.23 0.07 0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.05 -0.03 7 1 -0.06 0.24 0.13 0.01 -0.03 -0.02 0.14 -0.53 -0.28 8 1 0.02 0.04 -0.27 0.00 0.00 0.01 -0.03 -0.10 0.63 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.01 -0.04 0.00 -0.02 0.11 0.00 -0.02 0.09 11 6 0.02 0.04 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 12 1 0.14 -0.46 -0.28 0.03 -0.08 -0.05 0.06 -0.20 -0.12 13 1 -0.01 -0.11 0.58 0.00 -0.02 0.08 -0.01 -0.05 0.25 14 1 -0.36 0.12 -0.12 -0.06 0.02 -0.02 -0.17 0.06 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 -0.01 0.00 0.00 -0.06 0.04 0.00 0.06 -0.05 0.00 17 1 0.00 -0.01 0.01 0.01 -0.04 0.09 -0.01 0.05 -0.12 18 1 0.01 0.00 0.00 0.07 0.05 -0.02 -0.08 -0.05 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3068.7123 3109.4517 3132.8864 Red. masses -- 1.0371 1.1031 1.1024 Frc consts -- 5.7542 6.2837 6.3752 IR Inten -- 7.1006 9.0291 23.6510 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.09 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 0.06 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 4 1 0.07 0.04 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 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 0.01 0.00 0.02 -0.04 -0.08 0.00 -0.01 -0.01 7 1 0.03 -0.10 -0.05 -0.17 0.62 0.31 -0.03 0.10 0.05 8 1 -0.01 -0.02 0.11 -0.03 -0.12 0.66 0.00 -0.02 0.09 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 -0.02 0.09 -0.01 -0.02 0.10 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.08 12 1 0.00 -0.01 -0.01 0.03 -0.09 -0.05 -0.18 0.61 0.35 13 1 0.00 0.00 0.02 0.00 0.02 -0.11 -0.01 -0.14 0.64 14 1 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.03 15 6 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.37 0.26 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.05 -0.27 0.61 0.00 0.01 -0.01 0.00 0.01 -0.01 18 1 0.44 0.30 -0.11 0.02 0.02 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3137.6171 3146.7775 3151.8094 Red. masses -- 1.1021 1.1023 1.1019 Frc consts -- 6.3928 6.4311 6.4495 IR Inten -- 16.1270 13.6909 8.9595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.50 -0.45 0.00 -0.01 -0.01 0.01 0.19 0.17 2 6 -0.02 0.08 0.03 -0.02 0.00 0.00 -0.09 -0.03 -0.01 3 1 0.53 -0.44 0.09 0.10 -0.08 0.02 0.31 -0.29 0.05 4 1 -0.16 -0.07 0.04 0.10 0.06 -0.02 0.72 0.41 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 6 0.00 -0.01 0.01 0.02 0.06 -0.06 0.01 -0.01 0.01 16 1 -0.04 0.03 0.00 0.19 -0.12 0.00 -0.11 0.08 0.00 17 1 0.00 0.03 -0.06 0.05 -0.27 0.63 -0.01 0.05 -0.12 18 1 0.02 0.02 -0.01 -0.54 -0.36 0.11 0.04 0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.0376 3166.6095 3832.0257 Red. masses -- 1.1013 1.1018 1.0686 Frc consts -- 6.4590 6.5094 9.2450 IR Inten -- 11.3618 5.0662 31.0481 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 0.06 -0.06 0.01 0.00 0.00 0.00 4 1 0.02 0.01 0.00 0.07 0.04 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.22 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.06 0.33 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.82 -0.26 0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.09 0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.68 -0.49 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 -0.06 0.15 0.00 0.00 0.00 18 1 -0.01 -0.01 0.00 0.39 0.28 -0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.80 0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 712.774222547.467982808.91405 X 0.99944 0.03326 0.00196 Y -0.03323 0.99936 -0.01322 Z -0.00240 0.01314 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12152 0.03400 0.03084 Rotational constants (GHZ): 2.53200 0.70845 0.64250 Zero-point vibrational energy 508523.2 (Joules/Mol) 121.53997 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.35 142.58 154.02 189.86 255.69 (Kelvin) 293.73 318.90 340.18 352.10 411.46 434.40 458.05 497.75 523.40 587.93 638.99 688.59 810.78 899.29 1106.98 1150.28 1234.48 1304.82 1377.01 1389.76 1455.16 1468.98 1479.81 1565.32 1604.46 1666.33 1696.95 1761.98 1834.91 1883.77 1909.32 1935.31 1990.75 2017.07 2029.74 2036.77 2046.84 2055.36 2126.72 2138.41 2148.05 2154.16 2171.22 2174.21 2188.46 4371.36 4398.41 4402.59 4405.70 4415.19 4473.80 4507.52 4514.33 4527.51 4534.75 4539.39 4556.04 5513.42 Zero-point correction= 0.193686 (Hartree/Particle) Thermal correction to Energy= 0.205976 Thermal correction to Enthalpy= 0.206920 Thermal correction to Gibbs Free Energy= 0.155229 Sum of electronic and zero-point Energies= -536.991211 Sum of electronic and thermal Energies= -536.978921 Sum of electronic and thermal Enthalpies= -536.977977 Sum of electronic and thermal Free Energies= -537.029668 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.252 44.397 108.795 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.012 Vibrational 127.475 38.436 36.496 Vibration 1 0.595 1.980 5.132 Vibration 2 0.604 1.950 3.472 Vibration 3 0.606 1.944 3.322 Vibration 4 0.612 1.921 2.917 Vibration 5 0.628 1.870 2.352 Vibration 6 0.640 1.834 2.095 Vibration 7 0.648 1.808 1.946 Vibration 8 0.655 1.785 1.830 Vibration 9 0.660 1.772 1.768 Vibration 10 0.684 1.700 1.498 Vibration 11 0.694 1.670 1.406 Vibration 12 0.705 1.638 1.319 Vibration 13 0.724 1.583 1.185 Vibration 14 0.737 1.547 1.106 Vibration 15 0.773 1.451 0.931 Vibration 16 0.804 1.374 0.814 Vibration 17 0.835 1.298 0.714 Vibration 18 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.398068D-71 -71.400042 -164.404673 Total V=0 0.488953D+18 17.689267 40.731043 Vib (Bot) 0.344105D-85 -85.463309 -196.786540 Vib (Bot) 1 0.485094D+01 0.685826 1.579172 Vib (Bot) 2 0.207128D+01 0.316238 0.728165 Vib (Bot) 3 0.191448D+01 0.282051 0.649445 Vib (Bot) 4 0.154418D+01 0.188697 0.434490 Vib (Bot) 5 0.113107D+01 0.053489 0.123164 Vib (Bot) 6 0.975132D+00 -0.010937 -0.025182 Vib (Bot) 7 0.891802D+00 -0.049731 -0.114511 Vib (Bot) 8 0.830660D+00 -0.080577 -0.185535 Vib (Bot) 9 0.799506D+00 -0.097178 -0.223761 Vib (Bot) 10 0.670148D+00 -0.173830 -0.400257 Vib (Bot) 11 0.629192D+00 -0.201217 -0.463318 Vib (Bot) 12 0.591052D+00 -0.228375 -0.525852 Vib (Bot) 13 0.534697D+00 -0.271893 -0.626056 Vib (Bot) 14 0.502578D+00 -0.298797 -0.688005 Vib (Bot) 15 0.433407D+00 -0.363105 -0.836079 Vib (Bot) 16 0.387966D+00 -0.411207 -0.946838 Vib (Bot) 17 0.349877D+00 -0.456085 -1.050174 Vib (Bot) 18 0.274858D+00 -0.560891 -1.291499 Vib (V=0) 0.422669D+04 3.626001 8.349175 Vib (V=0) 1 0.537664D+01 0.730511 1.682063 Vib (V=0) 2 0.263077D+01 0.420083 0.967277 Vib (V=0) 3 0.247869D+01 0.394223 0.907732 Vib (V=0) 4 0.212311D+01 0.326972 0.752881 Vib (V=0) 5 0.173666D+01 0.239714 0.551962 Vib (V=0) 6 0.159585D+01 0.202991 0.467405 Vib (V=0) 7 0.152240D+01 0.182530 0.420291 Vib (V=0) 8 0.146953D+01 0.167180 0.384945 Vib (V=0) 9 0.144298D+01 0.159260 0.366710 Vib (V=0) 10 0.133612D+01 0.125846 0.289770 Vib (V=0) 11 0.130367D+01 0.115167 0.265182 Vib (V=0) 12 0.127417D+01 0.105228 0.242296 Vib (V=0) 13 0.123205D+01 0.090629 0.208681 Vib (V=0) 14 0.120893D+01 0.082402 0.189737 Vib (V=0) 15 0.116170D+01 0.065092 0.149881 Vib (V=0) 16 0.113286D+01 0.054178 0.124749 Vib (V=0) 17 0.111026D+01 0.045424 0.104592 Vib (V=0) 18 0.107057D+01 0.029614 0.068189 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.808437D+06 5.907646 13.602858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001360 0.000007606 -0.000002423 2 6 0.000005116 -0.000009023 0.000005203 3 1 0.000005634 -0.000001623 -0.000002378 4 1 0.000002233 0.000001930 0.000002282 5 6 0.000053448 -0.000008935 0.000006568 6 6 -0.000002265 -0.000020254 0.000003282 7 1 0.000004008 -0.000002370 -0.000003495 8 1 -0.000004235 0.000000800 0.000003820 9 6 0.000015389 -0.000034122 -0.000003967 10 1 0.000003362 0.000002482 -0.000003267 11 6 0.000010603 0.000001174 0.000000419 12 1 -0.000002319 -0.000000051 -0.000002137 13 1 0.000000624 -0.000003852 0.000003003 14 1 0.000014973 -0.000004261 -0.000003382 15 6 0.000006084 -0.000002108 -0.000003451 16 1 0.000000398 -0.000003907 -0.000001340 17 1 0.000006599 -0.000000483 0.000005909 18 1 -0.000001796 0.000005345 -0.000006675 19 8 -0.000003598 0.000013780 0.000007953 20 8 -0.000088475 0.000002495 -0.000000612 21 8 -0.000029743 0.000008679 -0.000001490 22 8 0.000043276 0.000064497 0.000010472 23 1 -0.000037958 -0.000017799 -0.000014293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088475 RMS 0.000018244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110701 RMS 0.000019389 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 --- 0.00194 0.00204 0.00289 0.00385 0.00416 Eigenvalues --- 0.00494 0.00751 0.01064 0.03377 0.03820 Eigenvalues --- 0.03976 0.04196 0.04448 0.04484 0.04497 Eigenvalues --- 0.04541 0.04573 0.04680 0.05578 0.06846 Eigenvalues --- 0.07038 0.07289 0.07813 0.11324 0.12280 Eigenvalues --- 0.12447 0.12649 0.13399 0.13666 0.13914 Eigenvalues --- 0.14533 0.14728 0.14867 0.17884 0.18185 Eigenvalues --- 0.18844 0.19289 0.20115 0.21326 0.23954 Eigenvalues --- 0.27086 0.28188 0.29173 0.30094 0.31808 Eigenvalues --- 0.32426 0.33604 0.33929 0.34082 0.34105 Eigenvalues --- 0.34143 0.34233 0.34351 0.34577 0.34969 Eigenvalues --- 0.35039 0.35099 0.35158 0.35859 0.37975 Eigenvalues --- 0.43409 0.52647 0.53549 Angle between quadratic step and forces= 80.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062435 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00001 0.00000 -0.00002 -0.00002 2.06006 R2 2.05822 -0.00001 0.00000 -0.00002 -0.00002 2.05821 R3 2.05619 0.00000 0.00000 0.00001 0.00001 2.05620 R4 2.86755 0.00000 0.00000 0.00002 0.00002 2.86757 R5 2.89279 -0.00001 0.00000 0.00004 0.00004 2.89283 R6 2.86673 0.00001 0.00000 0.00005 0.00005 2.86677 R7 2.81397 -0.00008 0.00000 -0.00034 -0.00034 2.81362 R8 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R9 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06312 R10 2.87729 -0.00002 0.00000 -0.00005 -0.00005 2.87724 R11 2.06846 0.00000 0.00000 -0.00002 -0.00002 2.06843 R12 2.86861 -0.00001 0.00000 -0.00006 -0.00006 2.86855 R13 2.69505 0.00005 0.00000 0.00014 0.00014 2.69519 R14 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R15 2.06029 0.00000 0.00000 -0.00001 -0.00001 2.06028 R16 2.05488 -0.00002 0.00000 -0.00003 -0.00003 2.05485 R17 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R18 2.05903 -0.00001 0.00000 -0.00001 -0.00001 2.05903 R19 2.05639 0.00000 0.00000 -0.00001 -0.00001 2.05638 R20 2.44888 -0.00008 0.00000 -0.00009 -0.00009 2.44879 R21 2.69139 0.00001 0.00000 -0.00005 -0.00005 2.69134 R22 1.81843 -0.00003 0.00000 -0.00006 -0.00006 1.81836 A1 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A2 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A3 1.94180 0.00000 0.00000 0.00004 0.00004 1.94184 A4 1.89130 0.00000 0.00000 -0.00001 -0.00001 1.89129 A5 1.91701 0.00000 0.00000 -0.00001 -0.00001 1.91701 A6 1.91315 0.00000 0.00000 -0.00003 -0.00003 1.91312 A7 1.98173 0.00001 0.00000 0.00005 0.00005 1.98178 A8 1.96034 0.00000 0.00000 0.00003 0.00003 1.96037 A9 1.87658 -0.00001 0.00000 -0.00003 -0.00003 1.87655 A10 1.98394 0.00000 0.00000 -0.00015 -0.00015 1.98379 A11 1.76267 0.00000 0.00000 0.00004 0.00004 1.76271 A12 1.88171 0.00000 0.00000 0.00006 0.00006 1.88177 A13 1.87665 0.00000 0.00000 0.00003 0.00003 1.87668 A14 1.90817 0.00001 0.00000 0.00000 0.00000 1.90817 A15 2.04523 -0.00002 0.00000 -0.00004 -0.00004 2.04518 A16 1.86457 0.00000 0.00000 -0.00001 -0.00001 1.86456 A17 1.85667 0.00001 0.00000 0.00008 0.00008 1.85675 A18 1.90388 0.00000 0.00000 -0.00005 -0.00005 1.90383 A19 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A20 1.94500 -0.00002 0.00000 -0.00005 -0.00005 1.94495 A21 1.85351 0.00000 0.00000 -0.00001 -0.00001 1.85350 A22 1.91195 0.00001 0.00000 0.00006 0.00006 1.91200 A23 1.88617 -0.00001 0.00000 -0.00006 -0.00006 1.88611 A24 1.94569 0.00002 0.00000 0.00006 0.00006 1.94575 A25 1.92151 0.00000 0.00000 0.00001 0.00001 1.92152 A26 1.92615 0.00000 0.00000 0.00004 0.00004 1.92619 A27 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A28 1.89698 0.00000 0.00000 -0.00004 -0.00004 1.89695 A29 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89251 A30 1.89794 0.00000 0.00000 0.00001 0.00001 1.89795 A31 1.91081 0.00000 0.00000 -0.00006 -0.00006 1.91075 A32 1.92803 0.00000 0.00000 -0.00010 -0.00010 1.92794 A33 1.92333 0.00001 0.00000 0.00019 0.00019 1.92352 A34 1.89155 0.00000 0.00000 0.00003 0.00003 1.89157 A35 1.90969 0.00000 0.00000 0.00001 0.00001 1.90970 A36 1.90003 -0.00001 0.00000 -0.00007 -0.00007 1.89996 A37 1.98087 -0.00011 0.00000 -0.00027 -0.00027 1.98060 A38 1.88854 0.00008 0.00000 0.00018 0.00018 1.88872 A39 1.76767 0.00005 0.00000 0.00022 0.00022 1.76789 D1 0.84161 0.00000 0.00000 -0.00021 -0.00021 0.84141 D2 3.12302 0.00000 0.00000 -0.00034 -0.00034 3.12267 D3 -1.09283 0.00000 0.00000 -0.00027 -0.00027 -1.09310 D4 -1.26289 0.00000 0.00000 -0.00023 -0.00023 -1.26312 D5 1.01852 0.00000 0.00000 -0.00037 -0.00037 1.01815 D6 3.08585 0.00000 0.00000 -0.00029 -0.00029 3.08557 D7 2.94415 0.00000 0.00000 -0.00020 -0.00020 2.94395 D8 -1.05763 0.00000 0.00000 -0.00034 -0.00034 -1.05797 D9 1.00970 0.00000 0.00000 -0.00026 -0.00026 1.00944 D10 -1.30914 0.00000 0.00000 -0.00066 -0.00066 -1.30980 D11 2.95591 0.00000 0.00000 -0.00066 -0.00066 2.95525 D12 0.77903 0.00001 0.00000 -0.00057 -0.00057 0.77846 D13 2.70441 0.00000 0.00000 -0.00061 -0.00061 2.70380 D14 0.68628 -0.00001 0.00000 -0.00061 -0.00061 0.68566 D15 -1.49060 0.00000 0.00000 -0.00052 -0.00052 -1.49112 D16 0.69418 0.00000 0.00000 -0.00065 -0.00065 0.69353 D17 -1.32396 0.00000 0.00000 -0.00065 -0.00065 -1.32460 D18 2.78235 0.00000 0.00000 -0.00055 -0.00055 2.78180 D19 -1.14537 -0.00001 0.00000 -0.00126 -0.00126 -1.14664 D20 3.05607 -0.00001 0.00000 -0.00120 -0.00120 3.05487 D21 0.95584 -0.00001 0.00000 -0.00118 -0.00118 0.95467 D22 1.13491 0.00000 0.00000 -0.00130 -0.00130 1.13361 D23 -0.94683 0.00000 0.00000 -0.00124 -0.00124 -0.94806 D24 -3.04706 0.00000 0.00000 -0.00121 -0.00121 -3.04827 D25 3.07351 0.00000 0.00000 -0.00129 -0.00129 3.07222 D26 0.99176 0.00000 0.00000 -0.00123 -0.00123 0.99054 D27 -1.10847 0.00000 0.00000 -0.00120 -0.00120 -1.10967 D28 -1.09451 0.00000 0.00000 -0.00029 -0.00029 -1.09480 D29 3.10803 0.00000 0.00000 -0.00036 -0.00036 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.00004328,-0.00006450,-0.00001047,0.00003796,0.00001780,0.00001429\\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 4 days 3 hours 56 minutes 16.2 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 06:26:49 2017.