Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254799/Gau-37747.inp" -scrdir="/scratch/8254799/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 37758. 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-p024.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 1.59905 -0.86535 1.82355 6 1.43066 0.18468 1.56584 1 0.61853 0.57872 2.18509 1 2.33923 0.74863 1.80239 6 1.08459 0.3456 0.08697 6 -0.02761 -0.5996 -0.40483 1 0.38983 -1.61346 -0.40918 1 -0.27798 -0.34847 -1.44196 6 -1.31665 -0.65279 0.4256 1 -1.07845 -0.89022 1.47053 6 -2.30514 -1.68938 -0.10883 1 -1.86644 -2.69229 -0.05843 1 -2.56596 -1.48547 -1.15227 1 -3.22116 -1.68724 0.49268 6 0.88033 1.80498 -0.30742 1 -0.00932 2.20132 0.18723 1 0.73792 1.8991 -1.38887 1 1.74956 2.40476 -0.01596 8 2.31722 -0.01862 -0.70762 8 2.74354 -1.2479 -0.49297 8 -1.93611 0.63728 0.60335 8 -2.3249 1.15188 -0.70879 1 -3.28982 1.20788 -0.59056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5273 estimate D2E/DX2 ! ! R5 R(5,6) 1.5402 estimate D2E/DX2 ! ! R6 R(5,15) 1.5255 estimate D2E/DX2 ! ! R7 R(5,19) 1.5111 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.0961 estimate D2E/DX2 ! ! R10 R(6,9) 1.5343 estimate D2E/DX2 ! ! R11 R(9,10) 1.0977 estimate D2E/DX2 ! ! R12 R(9,11) 1.5288 estimate D2E/DX2 ! ! R13 R(9,21) 1.4421 estimate D2E/DX2 ! ! R14 R(11,12) 1.0958 estimate D2E/DX2 ! ! R15 R(11,13) 1.0947 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.0924 estimate D2E/DX2 ! ! R18 R(15,17) 1.0948 estimate D2E/DX2 ! ! R19 R(15,18) 1.0956 estimate D2E/DX2 ! ! R20 R(19,20) 1.3187 estimate D2E/DX2 ! ! R21 R(21,22) 1.4621 estimate D2E/DX2 ! ! R22 R(22,23) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.0483 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3965 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.3475 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.9347 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.9818 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0502 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.0876 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.4249 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.3934 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.0699 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.8558 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.7635 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0861 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.0549 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.0733 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.1622 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.8554 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.157 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9013 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.1802 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.3657 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.0511 estimate D2E/DX2 ! ! A23 A(10,9,21) 99.7513 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.8336 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2198 estimate D2E/DX2 ! ! A26 A(9,11,13) 111.1588 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.3203 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0411 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.13 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8854 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8218 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.7955 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4095 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.069 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.0915 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.5974 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.754 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.5703 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.0656 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 49.5956 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.5075 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -67.3832 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -71.3995 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.4973 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 171.6216 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 169.817 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.2862 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 52.8381 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -69.9087 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 174.4481 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 49.9449 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 158.9933 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 43.3501 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -81.1531 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 47.9551 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -67.6881 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 167.8087 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.6222 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.0659 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.7147 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.2834 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.0284 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.3797 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.7789 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.4671 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.8842 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 59.0274 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -63.22 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 177.2931 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -54.7819 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.2804 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 55.866 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 65.194 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -56.3044 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 175.842 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -179.2336 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 59.268 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -68.5856 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 61.8307 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -57.935 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -178.828 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -60.1539 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -179.9195 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 59.1874 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -169.5069 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 70.7274 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -50.1656 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 62.5729 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 179.3482 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -65.4604 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 117.8775 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 1.599052 -0.865348 1.823552 2 6 0 1.430661 0.184679 1.565842 3 1 0 0.618533 0.578720 2.185088 4 1 0 2.339227 0.748626 1.802385 5 6 0 1.084595 0.345603 0.086968 6 6 0 -0.027607 -0.599603 -0.404831 7 1 0 0.389828 -1.613458 -0.409180 8 1 0 -0.277984 -0.348468 -1.441959 9 6 0 -1.316653 -0.652786 0.425598 10 1 0 -1.078451 -0.890218 1.470534 11 6 0 -2.305144 -1.689376 -0.108833 12 1 0 -1.866444 -2.692291 -0.058431 13 1 0 -2.565957 -1.485466 -1.152270 14 1 0 -3.221159 -1.687242 0.492676 15 6 0 0.880326 1.804981 -0.307418 16 1 0 -0.009321 2.201320 0.187232 17 1 0 0.737915 1.899102 -1.388867 18 1 0 1.749561 2.404764 -0.015964 19 8 0 2.317217 -0.018618 -0.707616 20 8 0 2.743536 -1.247904 -0.492967 21 8 0 -1.936108 0.637279 0.603351 22 8 0 -2.324902 1.151880 -0.708794 23 1 0 -3.289819 1.207879 -0.590558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094224 0.000000 3 H 1.782543 1.094662 0.000000 4 H 1.775731 1.095208 1.770909 0.000000 5 C 2.178713 1.527327 2.161866 2.163142 0.000000 6 C 2.771702 2.573946 2.917811 3.505913 1.540219 7 H 2.647071 2.866591 3.404141 3.777647 2.137004 8 H 3.801840 3.500083 3.849531 4.310357 2.162400 9 C 3.240493 3.090184 2.890909 4.150296 2.622488 10 H 2.700789 2.731324 2.355445 3.804794 2.849610 11 C 4.433495 4.502539 4.353644 5.582722 3.958511 12 H 4.346176 4.667560 4.680598 5.743711 4.237756 13 H 5.156294 5.113753 5.053692 6.146705 4.267910 14 H 5.067660 5.127885 4.768865 6.210208 4.778763 15 C 3.491168 2.537193 2.790132 2.774085 1.525467 16 H 3.829995 2.835658 2.649238 3.199174 2.156476 17 H 4.324740 3.485606 3.811931 3.751251 2.170630 18 H 3.755011 2.744555 3.075433 2.529208 2.166315 19 O 2.763969 2.448657 3.407356 2.624739 1.511085 20 O 2.611983 2.831012 3.876103 3.068915 2.372272 21 O 4.030401 3.530775 3.005247 4.441685 3.078372 22 O 5.087180 4.495965 4.167358 5.312507 3.592769 23 H 5.833289 5.289606 4.834798 6.133779 4.509774 6 7 8 9 10 6 C 0.000000 7 H 1.096436 0.000000 8 H 1.096080 1.764314 0.000000 9 C 1.534301 2.128808 2.158521 0.000000 10 H 2.169268 2.492437 3.068690 1.097727 0.000000 11 C 2.542124 2.712719 2.772118 1.528807 2.153562 12 H 2.807251 2.525405 3.151327 2.167057 2.491211 13 H 2.790455 3.050447 2.571285 2.178023 3.073450 14 H 3.491024 3.722636 3.767945 2.168350 2.486494 15 C 2.572131 3.454948 2.695590 3.377077 3.776509 16 H 2.862873 3.881695 3.037740 3.148310 3.513902 17 H 2.792468 3.663199 2.467071 3.745085 4.388128 18 H 3.512231 4.260235 3.704684 4.352615 4.589579 19 O 2.434630 2.519406 2.717191 3.858932 4.127298 20 O 2.847331 2.383399 3.292287 4.205123 4.311712 21 O 2.487707 3.391315 2.811470 1.442078 1.954694 22 O 2.904763 3.886724 2.641675 2.358014 3.236244 23 H 3.734101 4.640328 3.495461 2.896210 3.679709 11 12 13 14 15 11 C 0.000000 12 H 1.095827 0.000000 13 H 1.094698 1.772633 0.000000 14 H 1.095856 1.774569 1.782092 0.000000 15 C 4.732567 5.275623 4.839182 5.445911 0.000000 16 H 4.527248 5.239913 4.682205 5.052733 1.092353 17 H 4.876051 5.443678 4.735699 5.663597 1.094839 18 H 5.762919 6.249581 5.920201 6.458427 1.095561 19 O 4.951383 5.007293 5.118081 5.907505 2.355913 20 O 5.082482 4.850463 5.355542 6.061526 3.581353 21 O 2.461040 3.395415 2.825767 2.658384 3.182032 22 O 2.903976 3.925660 2.685214 3.210517 3.295623 23 H 3.097698 4.185747 2.844926 3.091898 4.222181 16 17 18 19 20 16 H 0.000000 17 H 1.770250 0.000000 18 H 1.782230 1.778759 0.000000 19 O 3.337912 2.576033 2.583292 0.000000 20 O 4.465203 3.837812 3.815429 1.318699 0.000000 21 O 2.516324 3.565323 4.134212 4.498845 5.162838 22 O 2.695571 3.225165 4.318678 4.787414 5.612006 23 H 3.514762 4.163860 5.211338 5.740806 6.514735 21 22 23 21 O 0.000000 22 O 1.462087 0.000000 23 H 1.893023 0.973746 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 1.599052 -0.865348 1.823552 2 6 0 1.430661 0.184679 1.565842 3 1 0 0.618533 0.578720 2.185088 4 1 0 2.339227 0.748626 1.802385 5 6 0 1.084595 0.345603 0.086968 6 6 0 -0.027607 -0.599603 -0.404831 7 1 0 0.389828 -1.613458 -0.409180 8 1 0 -0.277984 -0.348468 -1.441959 9 6 0 -1.316653 -0.652786 0.425598 10 1 0 -1.078451 -0.890218 1.470534 11 6 0 -2.305144 -1.689376 -0.108833 12 1 0 -1.866444 -2.692291 -0.058431 13 1 0 -2.565957 -1.485466 -1.152270 14 1 0 -3.221159 -1.687242 0.492676 15 6 0 0.880326 1.804981 -0.307418 16 1 0 -0.009321 2.201320 0.187232 17 1 0 0.737915 1.899102 -1.388867 18 1 0 1.749561 2.404764 -0.015964 19 8 0 2.317217 -0.018618 -0.707616 20 8 0 2.743536 -1.247904 -0.492967 21 8 0 -1.936108 0.637279 0.603351 22 8 0 -2.324902 1.151880 -0.708794 23 1 0 -3.289819 1.207879 -0.590558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206940 0.8266916 0.7209680 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 600.6395026785 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 = 600.6233116311 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-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) = -537.183962871 A.U. after 20 cycles NFock= 20 Conv=0.29D-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 -- -19.36111 -19.32275 -19.31991 -19.31652 -10.36547 Alpha occ. eigenvalues -- -10.35929 -10.29596 -10.28986 -10.28669 -10.27993 Alpha occ. eigenvalues -- -1.28247 -1.22722 -1.02911 -0.98383 -0.89172 Alpha occ. eigenvalues -- -0.85833 -0.80087 -0.79635 -0.70980 -0.66647 Alpha occ. eigenvalues -- -0.61649 -0.59865 -0.59305 -0.58167 -0.56950 Alpha occ. eigenvalues -- -0.55177 -0.52973 -0.51770 -0.51065 -0.48519 Alpha occ. eigenvalues -- -0.47775 -0.47733 -0.47168 -0.46046 -0.44447 Alpha occ. eigenvalues -- -0.42690 -0.42585 -0.40354 -0.36655 -0.36013 Alpha occ. eigenvalues -- -0.35548 Alpha virt. eigenvalues -- 0.02463 0.03450 0.03672 0.04198 0.04918 Alpha virt. eigenvalues -- 0.05284 0.05737 0.05874 0.06668 0.07331 Alpha virt. eigenvalues -- 0.07493 0.07998 0.08401 0.09379 0.10086 Alpha virt. eigenvalues -- 0.10794 0.11165 0.11497 0.11708 0.12182 Alpha virt. eigenvalues -- 0.12643 0.13267 0.13439 0.13961 0.14337 Alpha virt. eigenvalues -- 0.14463 0.14872 0.15011 0.15431 0.15737 Alpha virt. eigenvalues -- 0.16608 0.17208 0.17391 0.17585 0.18218 Alpha virt. eigenvalues -- 0.18590 0.18730 0.19694 0.20446 0.21118 Alpha virt. eigenvalues -- 0.21507 0.21720 0.22097 0.22322 0.23036 Alpha virt. eigenvalues -- 0.23206 0.24123 0.24438 0.24680 0.25265 Alpha virt. eigenvalues -- 0.25897 0.26402 0.26733 0.27531 0.27893 Alpha virt. eigenvalues -- 0.28279 0.28494 0.28797 0.29093 0.29426 Alpha virt. eigenvalues -- 0.29906 0.30417 0.30742 0.31327 0.31517 Alpha virt. eigenvalues -- 0.32190 0.32837 0.33209 0.33798 0.34459 Alpha virt. eigenvalues -- 0.34880 0.35658 0.35739 0.36008 0.36387 Alpha virt. eigenvalues -- 0.36590 0.36664 0.37657 0.37849 0.38460 Alpha virt. eigenvalues -- 0.39355 0.39626 0.40195 0.40488 0.41115 Alpha virt. eigenvalues -- 0.41244 0.41705 0.41950 0.42320 0.42554 Alpha virt. eigenvalues -- 0.42836 0.43481 0.43625 0.43953 0.44245 Alpha virt. eigenvalues -- 0.44814 0.45527 0.45934 0.46498 0.46926 Alpha virt. eigenvalues -- 0.47766 0.48163 0.48806 0.49381 0.49590 Alpha virt. eigenvalues -- 0.49769 0.50145 0.50569 0.51438 0.51778 Alpha virt. eigenvalues -- 0.52141 0.52370 0.53107 0.53412 0.53726 Alpha virt. eigenvalues -- 0.53753 0.54861 0.55544 0.56425 0.56780 Alpha virt. eigenvalues -- 0.57094 0.57462 0.57605 0.58902 0.59083 Alpha virt. eigenvalues -- 0.59537 0.60135 0.60476 0.60898 0.61533 Alpha virt. eigenvalues -- 0.61900 0.63094 0.63497 0.64184 0.64617 Alpha virt. eigenvalues -- 0.65249 0.65531 0.66991 0.67221 0.68412 Alpha virt. eigenvalues -- 0.68619 0.69769 0.70424 0.70993 0.71468 Alpha virt. eigenvalues -- 0.71575 0.72202 0.73640 0.73849 0.74035 Alpha virt. eigenvalues -- 0.74943 0.75670 0.76368 0.76406 0.76944 Alpha virt. eigenvalues -- 0.77825 0.78184 0.79000 0.80055 0.80625 Alpha virt. eigenvalues -- 0.80976 0.81169 0.81478 0.82949 0.83189 Alpha virt. eigenvalues -- 0.84076 0.84449 0.84730 0.85463 0.85972 Alpha virt. eigenvalues -- 0.86305 0.86983 0.87628 0.88134 0.89082 Alpha virt. eigenvalues -- 0.89874 0.90136 0.90803 0.90956 0.91475 Alpha virt. eigenvalues -- 0.91781 0.92441 0.93051 0.93249 0.93830 Alpha virt. eigenvalues -- 0.94533 0.95197 0.95667 0.96371 0.97168 Alpha virt. eigenvalues -- 0.97349 0.97971 0.98199 0.98712 0.99360 Alpha virt. eigenvalues -- 0.99924 1.00701 1.01102 1.01879 1.02418 Alpha virt. eigenvalues -- 1.02755 1.03501 1.04011 1.04603 1.04857 Alpha virt. eigenvalues -- 1.06158 1.06578 1.06740 1.07385 1.08105 Alpha virt. eigenvalues -- 1.08929 1.10114 1.10234 1.10778 1.10978 Alpha virt. eigenvalues -- 1.11680 1.11833 1.12604 1.13391 1.14059 Alpha virt. eigenvalues -- 1.15200 1.15829 1.15996 1.16542 1.16766 Alpha virt. eigenvalues -- 1.17624 1.18089 1.18274 1.19597 1.20643 Alpha virt. eigenvalues -- 1.21982 1.22549 1.22952 1.23766 1.24407 Alpha virt. eigenvalues -- 1.25376 1.25558 1.26540 1.27281 1.27403 Alpha virt. eigenvalues -- 1.28558 1.29848 1.30469 1.30802 1.31425 Alpha virt. eigenvalues -- 1.31856 1.32572 1.33649 1.34202 1.34740 Alpha virt. eigenvalues -- 1.35309 1.35835 1.36943 1.37753 1.38060 Alpha virt. eigenvalues -- 1.39849 1.40695 1.40820 1.41657 1.42407 Alpha virt. eigenvalues -- 1.42669 1.43279 1.43840 1.44060 1.44547 Alpha virt. eigenvalues -- 1.45891 1.46605 1.47127 1.47890 1.49158 Alpha virt. eigenvalues -- 1.49477 1.50602 1.51262 1.51931 1.52110 Alpha virt. eigenvalues -- 1.53194 1.54089 1.54729 1.55768 1.56187 Alpha virt. eigenvalues -- 1.56655 1.57393 1.58550 1.59287 1.59811 Alpha virt. eigenvalues -- 1.60272 1.60511 1.60870 1.62288 1.62561 Alpha virt. eigenvalues -- 1.62662 1.63300 1.64618 1.65081 1.65700 Alpha virt. eigenvalues -- 1.66205 1.66824 1.67515 1.68208 1.68275 Alpha virt. eigenvalues -- 1.69600 1.70132 1.70882 1.71400 1.71498 Alpha virt. eigenvalues -- 1.72716 1.73541 1.73722 1.74479 1.75452 Alpha virt. eigenvalues -- 1.75827 1.77024 1.77557 1.78384 1.78921 Alpha virt. eigenvalues -- 1.79318 1.80551 1.81306 1.81940 1.82700 Alpha virt. eigenvalues -- 1.83409 1.83744 1.84682 1.85479 1.86692 Alpha virt. eigenvalues -- 1.86995 1.87546 1.89228 1.89838 1.90225 Alpha virt. eigenvalues -- 1.90998 1.92240 1.92869 1.93903 1.95127 Alpha virt. eigenvalues -- 1.95872 1.96068 1.96982 1.97923 1.98716 Alpha virt. eigenvalues -- 1.99186 1.99696 2.00610 2.01589 2.02342 Alpha virt. eigenvalues -- 2.03303 2.03508 2.04087 2.05115 2.05606 Alpha virt. eigenvalues -- 2.07389 2.08615 2.09869 2.10376 2.10912 Alpha virt. eigenvalues -- 2.11973 2.12625 2.13573 2.14023 2.14860 Alpha virt. eigenvalues -- 2.16764 2.17608 2.18564 2.19679 2.20313 Alpha virt. eigenvalues -- 2.21346 2.21734 2.22064 2.22716 2.23208 Alpha virt. eigenvalues -- 2.23619 2.26470 2.26800 2.27556 2.28652 Alpha virt. eigenvalues -- 2.30024 2.30719 2.30933 2.31601 2.33422 Alpha virt. eigenvalues -- 2.34037 2.34583 2.35304 2.36438 2.37455 Alpha virt. eigenvalues -- 2.37968 2.38553 2.39909 2.41669 2.43069 Alpha virt. eigenvalues -- 2.44300 2.44796 2.46452 2.46712 2.49807 Alpha virt. eigenvalues -- 2.49994 2.52055 2.53585 2.54058 2.57203 Alpha virt. eigenvalues -- 2.58632 2.59800 2.61166 2.62123 2.63472 Alpha virt. eigenvalues -- 2.64226 2.66164 2.67142 2.68003 2.68892 Alpha virt. eigenvalues -- 2.72527 2.75440 2.77262 2.78281 2.80145 Alpha virt. eigenvalues -- 2.81425 2.81757 2.82358 2.84536 2.87922 Alpha virt. eigenvalues -- 2.88930 2.89691 2.92560 2.93270 2.95171 Alpha virt. eigenvalues -- 2.96290 2.96799 3.01985 3.03444 3.04398 Alpha virt. eigenvalues -- 3.05534 3.07398 3.10062 3.12109 3.15106 Alpha virt. eigenvalues -- 3.17071 3.17305 3.19056 3.22074 3.23966 Alpha virt. eigenvalues -- 3.24940 3.26242 3.27713 3.29884 3.30801 Alpha virt. eigenvalues -- 3.31559 3.33504 3.35213 3.35334 3.38114 Alpha virt. eigenvalues -- 3.38645 3.41065 3.41931 3.43674 3.46015 Alpha virt. eigenvalues -- 3.46333 3.47737 3.48659 3.49560 3.50329 Alpha virt. eigenvalues -- 3.51380 3.52439 3.53521 3.54567 3.55593 Alpha virt. eigenvalues -- 3.56076 3.58249 3.58476 3.59795 3.60488 Alpha virt. eigenvalues -- 3.61770 3.62174 3.62654 3.63934 3.64697 Alpha virt. eigenvalues -- 3.65275 3.66714 3.67856 3.68821 3.69651 Alpha virt. eigenvalues -- 3.70088 3.71231 3.71726 3.73914 3.75031 Alpha virt. eigenvalues -- 3.75698 3.77146 3.77620 3.79231 3.79938 Alpha virt. eigenvalues -- 3.80676 3.82260 3.83523 3.84354 3.85175 Alpha virt. eigenvalues -- 3.85563 3.87174 3.89475 3.89971 3.92008 Alpha virt. eigenvalues -- 3.92507 3.93339 3.94139 3.94695 3.96345 Alpha virt. eigenvalues -- 3.98697 3.98906 3.99795 4.01606 4.02842 Alpha virt. eigenvalues -- 4.03578 4.03836 4.04908 4.06653 4.07244 Alpha virt. eigenvalues -- 4.07685 4.09008 4.10417 4.11936 4.12807 Alpha virt. eigenvalues -- 4.13188 4.13493 4.15395 4.16655 4.18198 Alpha virt. eigenvalues -- 4.19075 4.20373 4.20620 4.23849 4.24136 Alpha virt. eigenvalues -- 4.25499 4.27143 4.28177 4.28631 4.30356 Alpha virt. eigenvalues -- 4.31511 4.34241 4.35423 4.37248 4.37561 Alpha virt. eigenvalues -- 4.41243 4.42131 4.44398 4.45322 4.47216 Alpha virt. eigenvalues -- 4.47517 4.48514 4.48829 4.50199 4.50814 Alpha virt. eigenvalues -- 4.52795 4.55121 4.55919 4.57171 4.57430 Alpha virt. eigenvalues -- 4.57940 4.58918 4.60934 4.61357 4.62207 Alpha virt. eigenvalues -- 4.63183 4.65578 4.66176 4.67275 4.68481 Alpha virt. eigenvalues -- 4.69941 4.70445 4.72324 4.73880 4.76170 Alpha virt. eigenvalues -- 4.77756 4.79977 4.80656 4.81237 4.83078 Alpha virt. eigenvalues -- 4.84080 4.84570 4.85196 4.88143 4.89671 Alpha virt. eigenvalues -- 4.90620 4.92157 4.94346 4.95660 4.98294 Alpha virt. eigenvalues -- 4.98902 4.99649 5.01138 5.04213 5.04888 Alpha virt. eigenvalues -- 5.05375 5.06464 5.08113 5.09438 5.11015 Alpha virt. eigenvalues -- 5.12736 5.14120 5.14251 5.15767 5.17962 Alpha virt. eigenvalues -- 5.18797 5.20217 5.21635 5.23545 5.23702 Alpha virt. eigenvalues -- 5.24850 5.26603 5.27366 5.28063 5.30568 Alpha virt. eigenvalues -- 5.32208 5.33278 5.33812 5.34767 5.36904 Alpha virt. eigenvalues -- 5.39414 5.41234 5.44059 5.44833 5.46660 Alpha virt. eigenvalues -- 5.49425 5.50460 5.51551 5.54528 5.54977 Alpha virt. eigenvalues -- 5.58009 5.59126 5.61093 5.62313 5.63832 Alpha virt. eigenvalues -- 5.65925 5.70673 5.77318 5.80810 5.83175 Alpha virt. eigenvalues -- 5.83263 5.86344 5.87028 5.88068 5.90796 Alpha virt. eigenvalues -- 5.93083 5.94061 5.96118 5.97102 6.00999 Alpha virt. eigenvalues -- 6.03661 6.04907 6.06106 6.08649 6.10132 Alpha virt. eigenvalues -- 6.13962 6.19554 6.26490 6.28254 6.29981 Alpha virt. eigenvalues -- 6.32592 6.36544 6.36906 6.39825 6.42311 Alpha virt. eigenvalues -- 6.45132 6.51319 6.53684 6.56073 6.57228 Alpha virt. eigenvalues -- 6.58536 6.62068 6.64902 6.66549 6.66855 Alpha virt. eigenvalues -- 6.68165 6.70394 6.72166 6.73415 6.74847 Alpha virt. eigenvalues -- 6.78810 6.80425 6.82169 6.82232 6.85862 Alpha virt. eigenvalues -- 6.87530 6.89370 6.90702 6.97912 6.98316 Alpha virt. eigenvalues -- 6.99025 7.02578 7.05046 7.10198 7.12260 Alpha virt. eigenvalues -- 7.15713 7.16691 7.18354 7.23333 7.26367 Alpha virt. eigenvalues -- 7.33501 7.33736 7.39735 7.49112 7.50259 Alpha virt. eigenvalues -- 7.55516 7.71128 7.81991 7.85499 7.98096 Alpha virt. eigenvalues -- 8.12983 8.31671 8.38435 13.53567 15.09841 Alpha virt. eigenvalues -- 15.39710 15.63016 17.37425 17.50148 17.73420 Alpha virt. eigenvalues -- 17.95651 18.70264 19.76650 Beta occ. eigenvalues -- -19.35209 -19.32275 -19.31991 -19.29971 -10.36581 Beta occ. eigenvalues -- -10.35930 -10.29577 -10.28985 -10.28653 -10.27993 Beta occ. eigenvalues -- -1.25333 -1.22722 -1.02899 -0.96167 -0.88166 Beta occ. eigenvalues -- -0.84746 -0.79994 -0.79527 -0.70826 -0.66038 Beta occ. eigenvalues -- -0.61133 -0.59336 -0.59059 -0.56390 -0.55903 Beta occ. eigenvalues -- -0.54060 -0.51667 -0.50760 -0.49996 -0.48095 Beta occ. eigenvalues -- -0.47637 -0.47042 -0.46622 -0.45713 -0.44196 Beta occ. eigenvalues -- -0.42543 -0.41449 -0.40313 -0.36340 -0.34009 Beta virt. eigenvalues -- -0.02699 0.02466 0.03463 0.03673 0.04214 Beta virt. eigenvalues -- 0.04932 0.05290 0.05749 0.05897 0.06727 Beta virt. eigenvalues -- 0.07364 0.07506 0.08005 0.08422 0.09403 Beta virt. eigenvalues -- 0.10110 0.10803 0.11188 0.11516 0.11723 Beta virt. eigenvalues -- 0.12217 0.12764 0.13391 0.13449 0.13996 Beta virt. eigenvalues -- 0.14359 0.14498 0.14902 0.15106 0.15457 Beta virt. eigenvalues -- 0.15751 0.16820 0.17225 0.17459 0.17650 Beta virt. eigenvalues -- 0.18233 0.18601 0.18836 0.19731 0.20495 Beta virt. eigenvalues -- 0.21240 0.21662 0.21792 0.22285 0.22735 Beta virt. eigenvalues -- 0.23097 0.23326 0.24172 0.24526 0.24727 Beta virt. eigenvalues -- 0.25356 0.26005 0.26543 0.26746 0.27738 Beta virt. eigenvalues -- 0.27985 0.28316 0.28512 0.28950 0.29175 Beta virt. eigenvalues -- 0.29620 0.30091 0.30463 0.30859 0.31369 Beta virt. eigenvalues -- 0.31579 0.32233 0.32866 0.33221 0.33817 Beta virt. eigenvalues -- 0.34514 0.34922 0.35650 0.35777 0.36030 Beta virt. eigenvalues -- 0.36399 0.36600 0.36674 0.37676 0.37910 Beta virt. eigenvalues -- 0.38472 0.39367 0.39638 0.40207 0.40531 Beta virt. eigenvalues -- 0.41171 0.41242 0.41707 0.41987 0.42332 Beta virt. eigenvalues -- 0.42548 0.42844 0.43517 0.43640 0.43990 Beta virt. eigenvalues -- 0.44277 0.44851 0.45531 0.46012 0.46564 Beta virt. eigenvalues -- 0.46956 0.47771 0.48184 0.48817 0.49399 Beta virt. eigenvalues -- 0.49620 0.49769 0.50157 0.50593 0.51471 Beta virt. eigenvalues -- 0.51789 0.52166 0.52383 0.53136 0.53419 Beta virt. eigenvalues -- 0.53746 0.53774 0.54872 0.55571 0.56472 Beta virt. eigenvalues -- 0.56812 0.57096 0.57471 0.57651 0.58912 Beta virt. eigenvalues -- 0.59107 0.59583 0.60192 0.60485 0.60916 Beta virt. eigenvalues -- 0.61556 0.61915 0.63118 0.63637 0.64270 Beta virt. eigenvalues -- 0.64652 0.65301 0.65570 0.67011 0.67283 Beta virt. eigenvalues -- 0.68505 0.68660 0.69837 0.70471 0.71058 Beta virt. eigenvalues -- 0.71503 0.71627 0.72260 0.73715 0.73895 Beta virt. eigenvalues -- 0.74084 0.75022 0.75749 0.76416 0.76469 Beta virt. eigenvalues -- 0.77022 0.77874 0.78247 0.79174 0.80087 Beta virt. eigenvalues -- 0.80649 0.81172 0.81199 0.81497 0.82972 Beta virt. eigenvalues -- 0.83291 0.84158 0.84521 0.84845 0.85684 Beta virt. eigenvalues -- 0.86008 0.86375 0.87082 0.87653 0.88149 Beta virt. eigenvalues -- 0.89114 0.89884 0.90178 0.90928 0.91004 Beta virt. eigenvalues -- 0.91622 0.91829 0.92495 0.93102 0.93348 Beta virt. eigenvalues -- 0.93893 0.94551 0.95330 0.95722 0.96498 Beta virt. eigenvalues -- 0.97259 0.97390 0.98053 0.98345 0.98756 Beta virt. eigenvalues -- 0.99480 1.00014 1.00772 1.01165 1.01927 Beta virt. eigenvalues -- 1.02462 1.02866 1.03589 1.04042 1.04687 Beta virt. eigenvalues -- 1.04901 1.06271 1.06635 1.06785 1.07409 Beta virt. eigenvalues -- 1.08180 1.08952 1.10206 1.10331 1.10816 Beta virt. eigenvalues -- 1.10991 1.11723 1.11852 1.12658 1.13495 Beta virt. eigenvalues -- 1.14095 1.15224 1.15860 1.16013 1.16552 Beta virt. eigenvalues -- 1.16836 1.17646 1.18130 1.18321 1.19635 Beta virt. eigenvalues -- 1.20689 1.22035 1.22587 1.23006 1.23796 Beta virt. eigenvalues -- 1.24429 1.25400 1.25603 1.26587 1.27312 Beta virt. eigenvalues -- 1.27429 1.28598 1.30003 1.30484 1.30836 Beta virt. eigenvalues -- 1.31430 1.31989 1.32634 1.33665 1.34230 Beta virt. eigenvalues -- 1.34790 1.35326 1.35865 1.36970 1.37808 Beta virt. eigenvalues -- 1.38144 1.39904 1.40711 1.40911 1.41755 Beta virt. eigenvalues -- 1.42578 1.42711 1.43326 1.43970 1.44159 Beta virt. eigenvalues -- 1.44686 1.46039 1.46814 1.47304 1.47944 Beta virt. eigenvalues -- 1.49219 1.49555 1.50772 1.51357 1.52018 Beta virt. eigenvalues -- 1.52189 1.53264 1.54147 1.54764 1.55814 Beta virt. eigenvalues -- 1.56228 1.56666 1.57530 1.58578 1.59350 Beta virt. eigenvalues -- 1.59827 1.60321 1.60555 1.60919 1.62406 Beta virt. eigenvalues -- 1.62592 1.62709 1.63382 1.64668 1.65122 Beta virt. eigenvalues -- 1.65738 1.66279 1.66851 1.67581 1.68233 Beta virt. eigenvalues -- 1.68351 1.69684 1.70158 1.70970 1.71488 Beta virt. eigenvalues -- 1.71581 1.72734 1.73572 1.73759 1.74543 Beta virt. eigenvalues -- 1.75647 1.75871 1.77110 1.77631 1.78437 Beta virt. eigenvalues -- 1.79000 1.79425 1.80593 1.81423 1.82012 Beta virt. eigenvalues -- 1.82788 1.83458 1.83798 1.84712 1.85538 Beta virt. eigenvalues -- 1.86837 1.87036 1.87577 1.89298 1.89904 Beta virt. eigenvalues -- 1.90318 1.91040 1.92279 1.92971 1.93984 Beta virt. eigenvalues -- 1.95239 1.96052 1.96259 1.97083 1.98048 Beta virt. eigenvalues -- 1.98808 1.99300 1.99790 2.00693 2.01697 Beta virt. eigenvalues -- 2.02562 2.03510 2.03647 2.04225 2.05331 Beta virt. eigenvalues -- 2.05696 2.07696 2.08682 2.10051 2.10554 Beta virt. eigenvalues -- 2.11046 2.12102 2.13247 2.13789 2.14148 Beta virt. eigenvalues -- 2.15194 2.16861 2.17884 2.18789 2.20022 Beta virt. eigenvalues -- 2.20709 2.21530 2.21850 2.22646 2.23015 Beta virt. eigenvalues -- 2.23640 2.24201 2.26833 2.26983 2.27970 Beta virt. eigenvalues -- 2.28833 2.30153 2.30890 2.31192 2.31923 Beta virt. eigenvalues -- 2.33934 2.34303 2.34882 2.35447 2.36793 Beta virt. eigenvalues -- 2.37676 2.38091 2.38784 2.40127 2.41956 Beta virt. eigenvalues -- 2.43249 2.44452 2.44914 2.46538 2.46820 Beta virt. eigenvalues -- 2.49891 2.50273 2.52313 2.53812 2.54273 Beta virt. eigenvalues -- 2.57371 2.58866 2.60067 2.61587 2.62364 Beta virt. eigenvalues -- 2.63836 2.64607 2.66399 2.67284 2.68434 Beta virt. eigenvalues -- 2.69146 2.72831 2.75594 2.77348 2.78441 Beta virt. eigenvalues -- 2.80282 2.81549 2.81986 2.82657 2.84782 Beta virt. eigenvalues -- 2.88161 2.89070 2.89791 2.92853 2.93482 Beta virt. eigenvalues -- 2.95379 2.96339 2.96920 3.02185 3.03611 Beta virt. eigenvalues -- 3.04475 3.05928 3.07630 3.10322 3.12308 Beta virt. eigenvalues -- 3.15193 3.17133 3.17771 3.19118 3.22166 Beta virt. eigenvalues -- 3.24575 3.25221 3.26285 3.27944 3.30001 Beta virt. eigenvalues -- 3.31036 3.32253 3.33797 3.35276 3.35405 Beta virt. eigenvalues -- 3.38227 3.38866 3.41098 3.42080 3.43776 Beta virt. eigenvalues -- 3.46157 3.46377 3.47866 3.48863 3.49621 Beta virt. eigenvalues -- 3.50389 3.51454 3.52617 3.53652 3.54591 Beta virt. eigenvalues -- 3.55637 3.56114 3.58360 3.58559 3.59865 Beta virt. eigenvalues -- 3.60528 3.61786 3.62206 3.62726 3.64059 Beta virt. eigenvalues -- 3.64737 3.65300 3.66793 3.67923 3.68940 Beta virt. eigenvalues -- 3.69695 3.70108 3.71279 3.71758 3.73939 Beta virt. eigenvalues -- 3.75054 3.75726 3.77268 3.77666 3.79273 Beta virt. eigenvalues -- 3.79969 3.80707 3.82296 3.83570 3.84408 Beta virt. eigenvalues -- 3.85226 3.85627 3.87192 3.89518 3.90018 Beta virt. eigenvalues -- 3.92032 3.92568 3.93392 3.94174 3.94734 Beta virt. eigenvalues -- 3.96378 3.98711 3.98971 3.99849 4.01671 Beta virt. eigenvalues -- 4.02922 4.03615 4.03940 4.04948 4.06705 Beta virt. eigenvalues -- 4.07298 4.07784 4.09056 4.10481 4.12017 Beta virt. eigenvalues -- 4.12861 4.13316 4.13520 4.15599 4.16703 Beta virt. eigenvalues -- 4.18258 4.19237 4.20417 4.20703 4.23933 Beta virt. eigenvalues -- 4.24187 4.25539 4.27296 4.28220 4.28837 Beta virt. eigenvalues -- 4.30452 4.31532 4.34274 4.35453 4.37462 Beta virt. eigenvalues -- 4.37655 4.41299 4.42179 4.44423 4.45750 Beta virt. eigenvalues -- 4.47299 4.47574 4.48596 4.48950 4.50466 Beta virt. eigenvalues -- 4.50929 4.52832 4.55173 4.56402 4.57293 Beta virt. eigenvalues -- 4.57753 4.58352 4.59401 4.60964 4.62123 Beta virt. eigenvalues -- 4.62551 4.63273 4.65629 4.66839 4.67499 Beta virt. eigenvalues -- 4.68705 4.70469 4.70685 4.72401 4.74256 Beta virt. eigenvalues -- 4.76249 4.78147 4.80175 4.80756 4.81351 Beta virt. eigenvalues -- 4.83224 4.84463 4.84693 4.85549 4.88313 Beta virt. eigenvalues -- 4.89752 4.90965 4.92328 4.94512 4.95806 Beta virt. eigenvalues -- 4.98369 4.98918 4.99857 5.01228 5.04292 Beta virt. eigenvalues -- 5.04937 5.05423 5.06510 5.08217 5.09591 Beta virt. eigenvalues -- 5.11088 5.12906 5.14151 5.14312 5.15841 Beta virt. eigenvalues -- 5.18009 5.18928 5.20263 5.21762 5.23563 Beta virt. eigenvalues -- 5.23727 5.24910 5.26670 5.27445 5.28112 Beta virt. eigenvalues -- 5.30615 5.32274 5.33318 5.33828 5.34801 Beta virt. eigenvalues -- 5.36947 5.39439 5.41251 5.44091 5.44884 Beta virt. eigenvalues -- 5.46723 5.49468 5.50498 5.51663 5.54561 Beta virt. eigenvalues -- 5.55047 5.58052 5.59216 5.61143 5.62380 Beta virt. eigenvalues -- 5.63952 5.65947 5.70741 5.78155 5.80872 Beta virt. eigenvalues -- 5.83311 5.83651 5.86370 5.87163 5.88153 Beta virt. eigenvalues -- 5.90810 5.93129 5.94291 5.96259 5.97606 Beta virt. eigenvalues -- 6.01303 6.03860 6.05778 6.07384 6.09397 Beta virt. eigenvalues -- 6.10959 6.14181 6.19605 6.27715 6.30031 Beta virt. eigenvalues -- 6.31996 6.34876 6.37203 6.39066 6.40379 Beta virt. eigenvalues -- 6.42553 6.45204 6.51762 6.54980 6.56598 Beta virt. eigenvalues -- 6.57583 6.61004 6.62425 6.66479 6.67017 Beta virt. eigenvalues -- 6.68127 6.68839 6.71293 6.72888 6.74293 Beta virt. eigenvalues -- 6.75630 6.79334 6.80738 6.82275 6.86463 Beta virt. eigenvalues -- 6.87908 6.89335 6.90488 6.92506 6.97936 Beta virt. eigenvalues -- 6.98525 7.02491 7.03346 7.07301 7.10310 Beta virt. eigenvalues -- 7.12330 7.16026 7.19880 7.20556 7.24470 Beta virt. eigenvalues -- 7.26435 7.33742 7.36391 7.41341 7.49799 Beta virt. eigenvalues -- 7.52734 7.55537 7.71139 7.83140 7.85520 Beta virt. eigenvalues -- 7.99308 8.12989 8.31695 8.39406 13.56402 Beta virt. eigenvalues -- 15.09867 15.41024 15.63081 17.37428 17.50144 Beta virt. eigenvalues -- 17.73434 17.95663 18.70279 19.76672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412140 0.422628 -0.012282 -0.037825 -0.051938 -0.070257 2 C 0.422628 6.770701 0.312229 0.547306 -0.704010 -0.030939 3 H -0.012282 0.312229 0.416456 -0.037922 0.029285 0.024512 4 H -0.037825 0.547306 -0.037922 0.557611 -0.208704 0.046120 5 C -0.051938 -0.704010 0.029285 -0.208704 8.119185 -1.058471 6 C -0.070257 -0.030939 0.024512 0.046120 -1.058471 7.003405 7 H -0.043559 -0.051741 0.008716 0.005338 -0.366084 0.399878 8 H -0.005517 0.000780 0.009206 0.004551 -0.251777 0.482212 9 C 0.018617 0.001471 -0.004100 -0.006643 0.278433 -0.215192 10 H -0.018671 -0.055801 -0.050250 0.011473 0.060946 -0.144730 11 C 0.008956 0.007676 0.001064 -0.002726 0.052434 0.060692 12 H 0.002689 0.003713 0.000075 -0.000614 0.021192 -0.026930 13 H -0.000007 -0.000700 -0.001081 -0.000004 0.004696 -0.028776 14 H 0.000146 0.003369 0.000707 0.000108 -0.009048 0.012332 15 C 0.027575 -0.014075 -0.030392 -0.024915 -0.581328 -0.158260 16 H -0.005830 -0.007583 -0.005102 0.014541 -0.077253 0.043700 17 H 0.003437 0.011923 -0.002800 -0.006581 -0.021146 -0.101586 18 H 0.004787 -0.016983 0.004609 -0.030533 -0.132540 -0.014402 19 O 0.008758 0.072498 -0.004485 0.004778 -0.606290 0.203577 20 O 0.017088 0.041810 -0.001471 0.001734 -0.162152 0.095071 21 O -0.001643 0.012897 0.000737 0.004545 -0.113235 0.062315 22 O -0.000961 0.005105 0.004947 -0.000117 -0.001112 -0.023404 23 H 0.000016 -0.002741 -0.000787 -0.000173 0.004685 0.011856 7 8 9 10 11 12 1 H -0.043559 -0.005517 0.018617 -0.018671 0.008956 0.002689 2 C -0.051741 0.000780 0.001471 -0.055801 0.007676 0.003713 3 H 0.008716 0.009206 -0.004100 -0.050250 0.001064 0.000075 4 H 0.005338 0.004551 -0.006643 0.011473 -0.002726 -0.000614 5 C -0.366084 -0.251777 0.278433 0.060946 0.052434 0.021192 6 C 0.399878 0.482212 -0.215192 -0.144730 0.060692 -0.026930 7 H 0.831085 -0.044670 -0.085886 0.023455 -0.045660 -0.029257 8 H -0.044670 0.691096 0.006523 0.008606 -0.063337 -0.011541 9 C -0.085886 0.006523 5.978213 0.211427 -0.410967 -0.013381 10 H 0.023455 0.008606 0.211427 0.865179 -0.240579 -0.015847 11 C -0.045660 -0.063337 -0.410967 -0.240579 6.598207 0.460170 12 H -0.029257 -0.011541 -0.013381 -0.015847 0.460170 0.390046 13 H -0.000798 -0.023229 -0.037134 0.011357 0.395477 -0.002288 14 H 0.003427 -0.002334 -0.023523 -0.037971 0.447337 0.002716 15 C -0.017906 -0.070394 -0.042310 0.000359 0.002099 0.000024 16 H 0.008262 0.016170 -0.020026 0.013173 -0.006550 -0.000850 17 H -0.004339 -0.045702 0.008617 -0.000637 0.002276 0.000256 18 H -0.002016 -0.005683 -0.005389 -0.001685 0.002143 0.000370 19 O 0.064169 0.029401 -0.018533 0.003070 -0.007136 -0.001530 20 O -0.045068 -0.003416 -0.019465 -0.004166 0.005245 0.000484 21 O -0.010453 0.005789 -0.278134 0.027694 0.051885 0.000265 22 O 0.029425 -0.025671 -0.116154 0.004237 -0.020809 -0.004548 23 H -0.001412 0.000615 0.019140 0.002414 -0.011418 0.000675 13 14 15 16 17 18 1 H -0.000007 0.000146 0.027575 -0.005830 0.003437 0.004787 2 C -0.000700 0.003369 -0.014075 -0.007583 0.011923 -0.016983 3 H -0.001081 0.000707 -0.030392 -0.005102 -0.002800 0.004609 4 H -0.000004 0.000108 -0.024915 0.014541 -0.006581 -0.030533 5 C 0.004696 -0.009048 -0.581328 -0.077253 -0.021146 -0.132540 6 C -0.028776 0.012332 -0.158260 0.043700 -0.101586 -0.014402 7 H -0.000798 0.003427 -0.017906 0.008262 -0.004339 -0.002016 8 H -0.023229 -0.002334 -0.070394 0.016170 -0.045702 -0.005683 9 C -0.037134 -0.023523 -0.042310 -0.020026 0.008617 -0.005389 10 H 0.011357 -0.037971 0.000359 0.013173 -0.000637 -0.001685 11 C 0.395477 0.447337 0.002099 -0.006550 0.002276 0.002143 12 H -0.002288 0.002716 0.000024 -0.000850 0.000256 0.000370 13 H 0.400838 -0.016048 0.000868 -0.000054 0.001012 -0.000025 14 H -0.016048 0.388265 0.001200 -0.000326 0.000115 0.000034 15 C 0.000868 0.001200 6.891854 0.305013 0.486495 0.502446 16 H -0.000054 -0.000326 0.305013 0.416420 -0.022553 -0.055775 17 H 0.001012 0.000115 0.486495 -0.022553 0.424493 0.006147 18 H -0.000025 0.000034 0.502446 -0.055775 0.006147 0.503820 19 O -0.000669 -0.000079 0.025513 0.003147 0.015893 0.043756 20 O 0.000562 0.000488 0.003096 0.000165 -0.005593 -0.005667 21 O 0.002707 -0.017623 0.004721 0.024084 -0.007082 -0.002972 22 O 0.021732 0.001426 -0.009812 -0.013186 -0.001217 0.008565 23 H 0.000704 -0.002158 0.003414 -0.002168 0.000692 -0.000227 19 20 21 22 23 1 H 0.008758 0.017088 -0.001643 -0.000961 0.000016 2 C 0.072498 0.041810 0.012897 0.005105 -0.002741 3 H -0.004485 -0.001471 0.000737 0.004947 -0.000787 4 H 0.004778 0.001734 0.004545 -0.000117 -0.000173 5 C -0.606290 -0.162152 -0.113235 -0.001112 0.004685 6 C 0.203577 0.095071 0.062315 -0.023404 0.011856 7 H 0.064169 -0.045068 -0.010453 0.029425 -0.001412 8 H 0.029401 -0.003416 0.005789 -0.025671 0.000615 9 C -0.018533 -0.019465 -0.278134 -0.116154 0.019140 10 H 0.003070 -0.004166 0.027694 0.004237 0.002414 11 C -0.007136 0.005245 0.051885 -0.020809 -0.011418 12 H -0.001530 0.000484 0.000265 -0.004548 0.000675 13 H -0.000669 0.000562 0.002707 0.021732 0.000704 14 H -0.000079 0.000488 -0.017623 0.001426 -0.002158 15 C 0.025513 0.003096 0.004721 -0.009812 0.003414 16 H 0.003147 0.000165 0.024084 -0.013186 -0.002168 17 H 0.015893 -0.005593 -0.007082 -0.001217 0.000692 18 H 0.043756 -0.005667 -0.002972 0.008565 -0.000227 19 O 8.732089 -0.248126 0.006468 0.001263 -0.000148 20 O -0.248126 8.738468 0.001057 -0.000252 0.000018 21 O 0.006468 0.001057 8.881362 -0.133031 0.019159 22 O 0.001263 -0.000252 -0.133031 8.473526 0.107957 23 H -0.000148 0.000018 0.019159 0.107957 0.706669 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002825 -0.004865 -0.002071 0.002221 -0.001791 0.011465 2 C -0.004865 -0.015827 0.005973 -0.003411 0.017554 0.029065 3 H -0.002071 0.005973 0.007776 -0.006675 0.005115 -0.020051 4 H 0.002221 -0.003411 -0.006675 0.006038 -0.005577 0.007789 5 C -0.001791 0.017554 0.005115 -0.005577 -0.100224 0.055538 6 C 0.011465 0.029065 -0.020051 0.007789 0.055538 0.032381 7 H -0.002197 0.005338 0.002573 -0.001447 0.009865 -0.066004 8 H -0.000616 0.000771 0.000285 -0.000303 -0.000128 -0.037941 9 C -0.007146 -0.015250 0.012429 -0.003995 -0.017321 0.001085 10 H -0.000450 -0.000891 -0.000648 -0.000161 -0.000188 0.004381 11 C 0.000970 0.000751 -0.001168 0.000486 -0.001199 0.017376 12 H 0.000264 0.000130 -0.000109 0.000058 -0.000538 0.003353 13 H 0.000036 -0.000070 -0.000004 0.000012 0.000577 0.001490 14 H 0.000102 0.000045 -0.000122 0.000046 0.000044 0.001154 15 C 0.001532 -0.003767 -0.001928 0.001555 0.003591 -0.003504 16 H 0.000227 0.000804 -0.000291 -0.000445 0.002736 -0.005025 17 H -0.000261 -0.001111 0.000845 -0.000390 -0.001445 -0.002119 18 H 0.000541 0.001103 -0.002108 0.002236 -0.006070 0.003385 19 O 0.004003 -0.009577 -0.003028 0.004491 -0.002263 -0.038399 20 O -0.008276 -0.007885 0.003790 -0.006146 0.037077 0.013303 21 O 0.000181 0.000582 -0.000589 0.000124 -0.000008 0.001145 22 O 0.000027 0.000276 -0.000128 0.000018 0.001255 -0.002650 23 H -0.000008 -0.000038 0.000022 -0.000006 -0.000215 0.000250 7 8 9 10 11 12 1 H -0.002197 -0.000616 -0.007146 -0.000450 0.000970 0.000264 2 C 0.005338 0.000771 -0.015250 -0.000891 0.000751 0.000130 3 H 0.002573 0.000285 0.012429 -0.000648 -0.001168 -0.000109 4 H -0.001447 -0.000303 -0.003995 -0.000161 0.000486 0.000058 5 C 0.009865 -0.000128 -0.017321 -0.000188 -0.001199 -0.000538 6 C -0.066004 -0.037941 0.001085 0.004381 0.017376 0.003353 7 H 0.024400 0.013991 0.029728 -0.001788 -0.010458 -0.001153 8 H 0.013991 0.015065 0.017470 -0.000048 -0.006174 -0.000416 9 C 0.029728 0.017470 0.005549 -0.002979 -0.015479 -0.003433 10 H -0.001788 -0.000048 -0.002979 0.002878 0.000465 -0.000276 11 C -0.010458 -0.006174 -0.015479 0.000465 0.009686 0.000593 12 H -0.001153 -0.000416 -0.003433 -0.000276 0.000593 0.000737 13 H -0.002339 -0.002046 -0.003503 0.000108 0.003094 0.000879 14 H -0.000700 -0.000497 -0.002784 0.000117 0.001324 -0.000588 15 C -0.002120 -0.001182 -0.001776 -0.000708 0.000458 0.000299 16 H -0.000241 0.000478 0.001890 -0.000103 -0.000188 0.000026 17 H 0.001658 0.002091 0.001079 0.000028 -0.000452 -0.000034 18 H -0.000520 -0.000843 -0.001925 -0.000123 0.000202 0.000023 19 O 0.012680 0.011700 0.007956 -0.000270 -0.002380 -0.000167 20 O -0.018264 -0.009235 -0.003253 0.000426 0.001877 0.000240 21 O -0.000616 -0.000033 -0.001663 0.000164 0.000570 -0.000038 22 O 0.000130 -0.000449 0.002198 0.000184 -0.000165 0.000037 23 H 0.000030 0.000091 -0.000266 -0.000033 0.000000 0.000002 13 14 15 16 17 18 1 H 0.000036 0.000102 0.001532 0.000227 -0.000261 0.000541 2 C -0.000070 0.000045 -0.003767 0.000804 -0.001111 0.001103 3 H -0.000004 -0.000122 -0.001928 -0.000291 0.000845 -0.002108 4 H 0.000012 0.000046 0.001555 -0.000445 -0.000390 0.002236 5 C 0.000577 0.000044 0.003591 0.002736 -0.001445 -0.006070 6 C 0.001490 0.001154 -0.003504 -0.005025 -0.002119 0.003385 7 H -0.002339 -0.000700 -0.002120 -0.000241 0.001658 -0.000520 8 H -0.002046 -0.000497 -0.001182 0.000478 0.002091 -0.000843 9 C -0.003503 -0.002784 -0.001776 0.001890 0.001079 -0.001925 10 H 0.000108 0.000117 -0.000708 -0.000103 0.000028 -0.000123 11 C 0.003094 0.001324 0.000458 -0.000188 -0.000452 0.000202 12 H 0.000879 -0.000588 0.000299 0.000026 -0.000034 0.000023 13 H 0.001512 0.000337 -0.000224 -0.000045 -0.000025 -0.000009 14 H 0.000337 0.001612 -0.000103 -0.000032 -0.000004 0.000000 15 C -0.000224 -0.000103 0.010721 -0.002424 -0.000564 0.003252 16 H -0.000045 -0.000032 -0.002424 -0.005336 0.003860 0.002952 17 H -0.000025 -0.000004 -0.000564 0.003860 0.001278 -0.005346 18 H -0.000009 0.000000 0.003252 0.002952 -0.005346 0.002233 19 O -0.000262 -0.000131 0.007532 0.001049 0.000615 0.002060 20 O 0.000226 0.000066 -0.000905 -0.000047 -0.000069 -0.000233 21 O 0.000214 0.000380 -0.000721 -0.000405 -0.000242 0.000185 22 O -0.000119 -0.000128 -0.000040 0.000116 0.000010 -0.000052 23 H 0.000051 0.000001 0.000027 0.000067 -0.000002 -0.000011 19 20 21 22 23 1 H 0.004003 -0.008276 0.000181 0.000027 -0.000008 2 C -0.009577 -0.007885 0.000582 0.000276 -0.000038 3 H -0.003028 0.003790 -0.000589 -0.000128 0.000022 4 H 0.004491 -0.006146 0.000124 0.000018 -0.000006 5 C -0.002263 0.037077 -0.000008 0.001255 -0.000215 6 C -0.038399 0.013303 0.001145 -0.002650 0.000250 7 H 0.012680 -0.018264 -0.000616 0.000130 0.000030 8 H 0.011700 -0.009235 -0.000033 -0.000449 0.000091 9 C 0.007956 -0.003253 -0.001663 0.002198 -0.000266 10 H -0.000270 0.000426 0.000164 0.000184 -0.000033 11 C -0.002380 0.001877 0.000570 -0.000165 0.000000 12 H -0.000167 0.000240 -0.000038 0.000037 0.000002 13 H -0.000262 0.000226 0.000214 -0.000119 0.000051 14 H -0.000131 0.000066 0.000380 -0.000128 0.000001 15 C 0.007532 -0.000905 -0.000721 -0.000040 0.000027 16 H 0.001049 -0.000047 -0.000405 0.000116 0.000067 17 H 0.000615 -0.000069 -0.000242 0.000010 -0.000002 18 H 0.002060 -0.000233 0.000185 -0.000052 -0.000011 19 O 0.467169 -0.167027 0.000071 0.000014 0.000013 20 O -0.167027 0.869256 0.000055 -0.000073 -0.000005 21 O 0.000071 0.000055 0.000966 -0.000003 -0.000080 22 O 0.000014 -0.000073 -0.000003 -0.000549 0.000107 23 H 0.000013 -0.000005 -0.000080 0.000107 -0.000002 Mulliken charges and spin densities: 1 2 1 H 0.321654 -0.003284 2 C -1.329533 -0.000302 3 H 0.338128 -0.000111 4 H 0.158652 -0.003482 5 C 1.774233 -0.003615 6 C -0.572722 0.007468 7 H 0.375095 -0.007453 8 H 0.298321 0.002032 9 C 0.774396 -0.001390 10 H 0.326946 0.000083 11 C -1.286480 0.000189 12 H 0.224109 -0.000113 13 H 0.270861 -0.000110 14 H 0.247440 0.000138 15 C -1.305285 0.009001 16 H 0.372579 -0.000378 17 H 0.257880 -0.000601 18 H 0.197219 0.000932 19 O -0.327382 0.295847 20 O -0.409907 0.704899 21 O -0.541513 0.000239 22 O -0.307910 0.000015 23 H 0.143218 -0.000005 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.511098 -0.007180 5 C 1.774233 -0.003615 6 C 0.100694 0.002047 9 C 1.101342 -0.001307 11 C -0.544069 0.000106 15 C -0.477608 0.008955 19 O -0.327382 0.295847 20 O -0.409907 0.704899 21 O -0.541513 0.000239 22 O -0.164692 0.000010 Electronic spatial extent (au): = 1705.5879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3577 Y= 0.0646 Z= 1.0539 Tot= 3.5198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3657 YY= -61.2511 ZZ= -61.2091 XY= 4.5163 XZ= 4.8159 YZ= -1.2715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7570 YY= 0.3575 ZZ= 0.3995 XY= 4.5163 XZ= 4.8159 YZ= -1.2715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.6895 YYY= 1.6092 ZZZ= -4.1329 XYY= -4.5779 XXY= 19.0455 XXZ= 2.1437 XZZ= -0.4603 YZZ= 0.1501 YYZ= -0.3268 XYZ= 1.3008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1221.7926 YYYY= -529.4627 ZZZZ= -286.6694 XXXY= -38.8563 XXXZ= 47.7520 YYYX= -21.6859 YYYZ= -1.2218 ZZZX= -5.4933 ZZZY= -2.6232 XXYY= -302.2172 XXZZ= -269.7717 YYZZ= -138.1674 XXYZ= -14.3034 YYXZ= 1.2559 ZZXY= -6.3760 N-N= 6.006233116311D+02 E-N=-2.459078521873D+03 KE= 5.337111258792D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.32520 -0.11604 -0.10848 2 C(13) 0.00238 2.67225 0.95352 0.89137 3 H(1) -0.00045 -1.99229 -0.71090 -0.66456 4 H(1) -0.00025 -1.13311 -0.40432 -0.37796 5 C(13) -0.00888 -9.98182 -3.56176 -3.32958 6 C(13) 0.00196 2.20602 0.78716 0.73585 7 H(1) -0.00038 -1.70588 -0.60870 -0.56902 8 H(1) -0.00018 -0.81921 -0.29231 -0.27326 9 C(13) -0.00095 -1.06361 -0.37952 -0.35478 10 H(1) 0.00001 0.03776 0.01347 0.01260 11 C(13) 0.00049 0.55549 0.19821 0.18529 12 H(1) 0.00000 0.01988 0.00709 0.00663 13 H(1) -0.00001 -0.03790 -0.01352 -0.01264 14 H(1) 0.00009 0.40551 0.14470 0.13527 15 C(13) -0.00089 -0.99522 -0.35512 -0.33197 16 H(1) -0.00052 -2.33747 -0.83407 -0.77970 17 H(1) -0.00010 -0.44834 -0.15998 -0.14955 18 H(1) -0.00009 -0.39673 -0.14156 -0.13233 19 O(17) 0.03991 -24.19506 -8.63340 -8.07060 20 O(17) 0.03882 -23.53327 -8.39726 -7.84986 21 O(17) 0.00006 -0.03465 -0.01236 -0.01156 22 O(17) 0.00004 -0.02248 -0.00802 -0.00750 23 H(1) 0.00000 0.00915 0.00326 0.00305 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003636 -0.005726 0.009362 2 Atom -0.008995 -0.008204 0.017199 3 Atom -0.000103 -0.001966 0.002069 4 Atom -0.005432 -0.001539 0.006970 5 Atom 0.005515 -0.002659 -0.002857 6 Atom 0.008489 0.005384 -0.013873 7 Atom 0.016416 -0.006094 -0.010322 8 Atom 0.007987 -0.004823 -0.003164 9 Atom 0.004187 -0.002168 -0.002019 10 Atom 0.002280 -0.001854 -0.000426 11 Atom 0.002569 -0.001115 -0.001454 12 Atom 0.001855 -0.000585 -0.001270 13 Atom 0.001943 -0.000983 -0.000960 14 Atom 0.001258 -0.000660 -0.000598 15 Atom 0.000465 0.003528 -0.003993 16 Atom 0.000677 0.001307 -0.001984 17 Atom -0.000117 0.003940 -0.003823 18 Atom -0.003572 0.007534 -0.003962 19 Atom 0.009395 -0.602058 0.592664 20 Atom -0.042304 -1.034367 1.076671 21 Atom 0.001305 -0.000365 -0.000940 22 Atom 0.001661 -0.000484 -0.001176 23 Atom 0.001047 -0.000419 -0.000628 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000827 -0.008354 0.000424 2 Atom -0.004086 -0.005172 -0.002275 3 Atom -0.002150 -0.003853 0.002110 4 Atom -0.000679 -0.001032 0.007082 5 Atom -0.006144 -0.005987 0.003478 6 Atom 0.009949 -0.000258 0.003683 7 Atom 0.005665 -0.002931 -0.001044 8 Atom -0.001090 0.004129 -0.000276 9 Atom -0.000355 -0.001481 0.000177 10 Atom 0.000126 -0.002376 -0.000062 11 Atom 0.001038 -0.000170 0.000018 12 Atom 0.001286 -0.000400 -0.000161 13 Atom 0.000414 0.000363 0.000045 14 Atom 0.000288 -0.000410 -0.000041 15 Atom -0.006770 -0.000349 0.001683 16 Atom -0.003349 -0.000827 0.001162 17 Atom -0.005996 0.001801 -0.002283 18 Atom -0.003380 -0.000602 0.002454 19 Atom 0.456323 1.027919 0.630098 20 Atom 0.849612 1.920677 1.117807 21 Atom -0.001042 -0.000842 0.000502 22 Atom -0.000996 0.000004 -0.000087 23 Atom -0.000563 -0.000007 -0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0079 -4.198 -1.498 -1.400 0.8726 0.2545 0.4168 1 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 -0.2122 0.9663 -0.1458 Bcc 0.0135 7.190 2.566 2.398 -0.4399 0.0388 0.8972 Baa -0.0136 -1.831 -0.653 -0.611 0.7516 0.6366 0.1730 2 C(13) Bbb -0.0046 -0.620 -0.221 -0.207 -0.6352 0.7691 -0.0704 Bcc 0.0183 2.451 0.875 0.818 -0.1778 -0.0570 0.9824 Baa -0.0035 -1.846 -0.659 -0.616 0.6937 0.6853 0.2219 3 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 -0.4281 0.6400 -0.6381 Bcc 0.0061 3.250 1.160 1.084 -0.5793 0.3477 0.7373 Baa -0.0056 -2.998 -1.070 -1.000 0.6557 0.6797 -0.3286 4 H(1) Bbb -0.0055 -2.909 -1.038 -0.970 0.7513 -0.5445 0.3729 Bcc 0.0111 5.906 2.108 1.970 -0.0745 0.4914 0.8677 Baa -0.0062 -0.837 -0.299 -0.279 0.0095 -0.6885 0.7252 5 C(13) Bbb -0.0058 -0.777 -0.277 -0.259 0.6045 0.5816 0.5443 Bcc 0.0120 1.614 0.576 0.538 0.7966 -0.4332 -0.4217 Baa -0.0148 -1.983 -0.708 -0.662 0.1093 -0.2305 0.9669 6 C(13) Bbb -0.0024 -0.320 -0.114 -0.107 -0.6514 0.7182 0.2448 Bcc 0.0172 2.303 0.822 0.768 0.7509 0.6566 0.0717 Baa -0.0107 -5.706 -2.036 -1.903 0.0808 0.1248 0.9889 7 H(1) Bbb -0.0074 -3.951 -1.410 -1.318 -0.2420 0.9649 -0.1020 Bcc 0.0181 9.656 3.446 3.221 0.9669 0.2311 -0.1082 Baa -0.0049 -2.629 -0.938 -0.877 0.1340 0.9778 -0.1610 8 H(1) Bbb -0.0045 -2.407 -0.859 -0.803 -0.2924 0.1943 0.9364 Bcc 0.0094 5.036 1.797 1.680 0.9469 -0.0784 0.3120 Baa -0.0024 -0.322 -0.115 -0.107 0.1785 -0.4139 0.8926 9 C(13) Bbb -0.0021 -0.288 -0.103 -0.096 0.1428 0.9085 0.3927 Bcc 0.0045 0.610 0.218 0.203 0.9735 -0.0573 -0.2213 Baa -0.0019 -0.992 -0.354 -0.331 -0.1148 0.9824 -0.1477 10 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.4898 0.1853 0.8519 Bcc 0.0037 1.955 0.698 0.652 0.8643 0.0255 -0.5024 Baa -0.0015 -0.201 -0.072 -0.067 0.1561 -0.4691 0.8692 11 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 -0.2026 0.8461 0.4930 Bcc 0.0028 0.382 0.136 0.127 0.9667 0.2531 -0.0370 Baa -0.0013 -0.705 -0.251 -0.235 0.1281 -0.0076 0.9917 12 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 -0.3878 0.9200 0.0572 Bcc 0.0025 1.311 0.468 0.437 0.9128 0.3919 -0.1149 Baa -0.0010 -0.556 -0.198 -0.185 -0.1537 0.9769 0.1482 13 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 -0.0980 -0.1643 0.9815 Bcc 0.0020 1.091 0.389 0.364 0.9833 0.1363 0.1209 Baa -0.0007 -0.381 -0.136 -0.127 -0.2272 0.8302 -0.5092 14 H(1) Bbb -0.0007 -0.358 -0.128 -0.120 0.0973 0.5396 0.8363 Bcc 0.0014 0.739 0.264 0.247 0.9690 0.1405 -0.2033 Baa -0.0054 -0.728 -0.260 -0.243 0.6297 0.5746 -0.5228 15 C(13) Bbb -0.0037 -0.496 -0.177 -0.165 0.4747 0.2481 0.8445 Bcc 0.0091 1.224 0.437 0.408 -0.6149 0.7799 0.1165 Baa -0.0025 -1.335 -0.476 -0.445 0.5006 0.6235 -0.6005 16 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.5664 0.2887 0.7719 Bcc 0.0047 2.485 0.887 0.829 -0.6546 0.7266 0.2087 Baa -0.0046 -2.447 -0.873 -0.816 -0.5986 -0.2143 0.7719 17 H(1) Bbb -0.0043 -2.304 -0.822 -0.769 0.5628 0.5732 0.5956 Bcc 0.0089 4.751 1.695 1.585 -0.5701 0.7909 -0.2225 Baa -0.0046 -2.441 -0.871 -0.814 0.7695 0.3260 -0.5492 18 H(1) Bbb -0.0044 -2.348 -0.838 -0.783 0.5816 -0.0025 0.8134 Bcc 0.0090 4.788 1.709 1.597 -0.2638 0.9454 0.1916 Baa -0.8741 63.247 22.568 21.097 -0.0846 0.9356 -0.3427 19 O(17) Bbb -0.7654 55.381 19.761 18.473 0.8188 -0.1308 -0.5591 Bcc 1.6394 -118.629 -42.330 -39.570 0.5679 0.3278 0.7550 Baa -1.5240 110.275 39.349 36.784 -0.3526 0.9256 -0.1375 20 O(17) Bbb -1.4816 107.210 38.255 35.762 0.7441 0.1883 -0.6409 Bcc 3.0056 -217.485 -77.604 -72.545 0.5674 0.3283 0.7552 Baa -0.0013 0.092 0.033 0.031 0.1797 -0.3106 0.9334 21 O(17) Bbb -0.0008 0.061 0.022 0.020 0.4870 0.8525 0.1899 Bcc 0.0021 -0.153 -0.055 -0.051 0.8547 -0.4204 -0.3045 Baa -0.0012 0.087 0.031 0.029 0.0779 0.2275 0.9707 22 O(17) Bbb -0.0009 0.062 0.022 0.021 0.3576 0.9025 -0.2402 Bcc 0.0021 -0.149 -0.053 -0.050 0.9306 -0.3658 0.0110 Baa -0.0006 -0.336 -0.120 -0.112 0.0846 0.2406 0.9669 23 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 0.3102 0.9158 -0.2550 Bcc 0.0012 0.661 0.236 0.220 0.9469 -0.3215 -0.0028 --------------------------------------------------------------------------------- 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 -0.001001880 0.003233335 -0.001546518 2 6 -0.000426564 0.000339686 -0.001060020 3 1 0.002080965 -0.001184645 -0.002592876 4 1 -0.003219782 -0.001738018 -0.001455183 5 6 0.004408412 -0.002282826 -0.002477861 6 6 -0.000376988 0.000524892 0.000983971 7 1 -0.001293182 0.003190827 0.000420886 8 1 0.000641461 -0.000379738 0.003289672 9 6 -0.001853904 0.004884278 0.000227279 10 1 -0.000124707 0.000304491 -0.003361491 11 6 0.000713283 0.000513090 0.000374472 12 1 -0.001040632 0.003954212 -0.000060305 13 1 0.001265556 -0.000091891 0.003490578 14 1 0.003597449 0.000430223 -0.002089355 15 6 -0.000004597 -0.001124253 0.000204319 16 1 0.002627894 -0.001825476 -0.001158942 17 1 0.000335584 -0.001027349 0.003688024 18 1 -0.002900068 -0.002559036 -0.000664790 19 8 -0.000275692 -0.016193016 0.007293070 20 8 -0.008111530 0.019703580 -0.002449050 21 8 -0.000454588 -0.001688619 -0.016060124 22 8 -0.006197390 -0.005671356 0.016252078 23 1 0.011610900 -0.001312389 -0.001247833 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703580 RMS 0.005020001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021387667 RMS 0.003753980 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 0.00234 0.00312 0.00385 0.00404 Eigenvalues --- 0.00429 0.00474 0.01135 0.03083 0.03438 Eigenvalues --- 0.03718 0.04604 0.04720 0.05552 0.05552 Eigenvalues --- 0.05641 0.05678 0.05730 0.05741 0.06293 Eigenvalues --- 0.07177 0.07617 0.08988 0.12687 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16488 Eigenvalues --- 0.17010 0.17513 0.20541 0.22034 0.25000 Eigenvalues --- 0.25000 0.28500 0.29030 0.29534 0.29672 Eigenvalues --- 0.29846 0.31242 0.33935 0.34079 0.34119 Eigenvalues --- 0.34145 0.34148 0.34178 0.34218 0.34259 Eigenvalues --- 0.34275 0.34279 0.34329 0.34542 0.36704 Eigenvalues --- 0.39302 0.52619 0.62257 RFO step: Lambda=-4.25131509D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04079313 RMS(Int)= 0.00083639 Iteration 2 RMS(Cart)= 0.00077163 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06778 -0.00362 0.00000 -0.01042 -0.01042 2.05736 R2 2.06861 -0.00344 0.00000 -0.00990 -0.00990 2.05871 R3 2.06964 -0.00388 0.00000 -0.01120 -0.01120 2.05844 R4 2.88623 -0.00709 0.00000 -0.02357 -0.02357 2.86266 R5 2.91059 -0.00825 0.00000 -0.02853 -0.02853 2.88206 R6 2.88272 -0.00680 0.00000 -0.02245 -0.02245 2.86026 R7 2.85554 -0.01024 0.00000 -0.03232 -0.03232 2.82321 R8 2.07196 -0.00344 0.00000 -0.00998 -0.00998 2.06198 R9 2.07129 -0.00335 0.00000 -0.00969 -0.00969 2.06160 R10 2.89941 -0.00770 0.00000 -0.02614 -0.02614 2.87327 R11 2.07440 -0.00329 0.00000 -0.00958 -0.00958 2.06482 R12 2.88903 -0.00679 0.00000 -0.02267 -0.02267 2.86636 R13 2.72513 -0.01002 0.00000 -0.02522 -0.02522 2.69991 R14 2.07081 -0.00404 0.00000 -0.01168 -0.01168 2.05913 R15 2.06868 -0.00365 0.00000 -0.01051 -0.01051 2.05817 R16 2.07087 -0.00415 0.00000 -0.01201 -0.01201 2.05886 R17 2.06425 -0.00333 0.00000 -0.00952 -0.00952 2.05473 R18 2.06895 -0.00377 0.00000 -0.01088 -0.01088 2.05806 R19 2.07031 -0.00388 0.00000 -0.01121 -0.01121 2.05910 R20 2.49198 -0.02139 0.00000 -0.03412 -0.03412 2.45786 R21 2.76294 -0.01736 0.00000 -0.04676 -0.04676 2.71619 R22 1.84011 -0.01173 0.00000 -0.02212 -0.02212 1.81799 A1 1.90325 0.00071 0.00000 0.00277 0.00274 1.90600 A2 1.89188 0.00086 0.00000 0.00646 0.00646 1.89834 A3 1.94338 -0.00084 0.00000 -0.00529 -0.00531 1.93807 A4 1.88382 0.00075 0.00000 0.00499 0.00499 1.88880 A5 1.91954 -0.00087 0.00000 -0.00594 -0.00595 1.91359 A6 1.92074 -0.00054 0.00000 -0.00246 -0.00247 1.91827 A7 1.99120 -0.00057 0.00000 -0.00751 -0.00755 1.98365 A8 1.96218 0.00026 0.00000 -0.00128 -0.00136 1.96082 A9 1.87437 0.00022 0.00000 0.00559 0.00560 1.87997 A10 1.99089 -0.00023 0.00000 -0.00496 -0.00501 1.98589 A11 1.84753 0.00025 0.00000 0.00440 0.00443 1.85196 A12 1.77611 0.00022 0.00000 0.00699 0.00700 1.78310 A13 1.86900 0.00105 0.00000 0.00503 0.00502 1.87403 A14 1.90337 0.00089 0.00000 0.00149 0.00145 1.90481 A15 2.04331 -0.00341 0.00000 -0.01733 -0.01735 2.02596 A16 1.87033 -0.00026 0.00000 0.00672 0.00669 1.87703 A17 1.86498 0.00084 0.00000 0.00335 0.00336 1.86834 A18 1.90515 0.00108 0.00000 0.00279 0.00275 1.90790 A19 1.91814 0.00009 0.00000 0.00146 0.00149 1.91963 A20 1.95791 -0.00061 0.00000 -0.00664 -0.00668 1.95124 A21 1.97861 -0.00036 0.00000 -0.00596 -0.00600 1.97261 A22 1.90330 0.00035 0.00000 0.00585 0.00585 1.90915 A23 1.74099 0.00036 0.00000 0.00942 0.00942 1.75041 A24 1.95186 0.00031 0.00000 -0.00164 -0.00171 1.95016 A25 1.92370 -0.00063 0.00000 -0.00361 -0.00362 1.92008 A26 1.94009 -0.00082 0.00000 -0.00552 -0.00553 1.93456 A27 1.92545 -0.00036 0.00000 -0.00185 -0.00186 1.92359 A28 1.88567 0.00067 0.00000 0.00347 0.00346 1.88913 A29 1.88722 0.00063 0.00000 0.00493 0.00493 1.89215 A30 1.90041 0.00057 0.00000 0.00305 0.00304 1.90345 A31 1.91675 -0.00081 0.00000 -0.00560 -0.00562 1.91114 A32 1.93375 -0.00068 0.00000 -0.00389 -0.00390 1.92985 A33 1.92701 -0.00048 0.00000 -0.00252 -0.00252 1.92448 A34 1.88616 0.00067 0.00000 0.00336 0.00334 1.88950 A35 1.90401 0.00060 0.00000 0.00313 0.00312 1.90713 A36 1.89538 0.00076 0.00000 0.00587 0.00587 1.90126 A37 1.98538 -0.00398 0.00000 -0.01567 -0.01567 1.96971 A38 1.89491 -0.00331 0.00000 -0.01300 -0.01300 1.88191 A39 1.74647 -0.00071 0.00000 -0.00430 -0.00430 1.74218 D1 0.86561 0.00009 0.00000 0.00250 0.00250 0.86811 D2 -3.11554 -0.00054 0.00000 -0.01313 -0.01312 -3.12866 D3 -1.17606 -0.00003 0.00000 -0.00230 -0.00229 -1.17835 D4 -1.24616 0.00033 0.00000 0.00650 0.00649 -1.23967 D5 1.05588 -0.00030 0.00000 -0.00913 -0.00913 1.04674 D6 2.99536 0.00021 0.00000 0.00170 0.00170 2.99706 D7 2.96387 0.00027 0.00000 0.00554 0.00553 2.96939 D8 -1.01729 -0.00036 0.00000 -0.01010 -0.01009 -1.02738 D9 0.92220 0.00015 0.00000 0.00073 0.00074 0.92294 D10 -1.22014 0.00014 0.00000 -0.00604 -0.00601 -1.22615 D11 3.04469 -0.00057 0.00000 -0.01734 -0.01732 3.02738 D12 0.87170 -0.00017 0.00000 -0.00907 -0.00906 0.86264 D13 2.77496 0.00054 0.00000 0.00811 0.00810 2.78306 D14 0.75660 -0.00016 0.00000 -0.00319 -0.00321 0.75340 D15 -1.41639 0.00023 0.00000 0.00508 0.00505 -1.41134 D16 0.83697 0.00025 0.00000 -0.00046 -0.00046 0.83652 D17 -1.18138 -0.00045 0.00000 -0.01177 -0.01176 -1.19314 D18 2.92881 -0.00006 0.00000 -0.00350 -0.00351 2.92531 D19 -1.16278 0.00044 0.00000 0.01112 0.01113 -1.15165 D20 3.03802 0.00055 0.00000 0.01298 0.01298 3.05100 D21 0.93750 0.00036 0.00000 0.00981 0.00982 0.94732 D22 1.13941 -0.00036 0.00000 -0.00578 -0.00578 1.13363 D23 -0.94297 -0.00025 0.00000 -0.00393 -0.00393 -0.94690 D24 -3.04350 -0.00044 0.00000 -0.00709 -0.00709 -3.05059 D25 3.12028 -0.00005 0.00000 0.00134 0.00133 3.12162 D26 1.03790 0.00007 0.00000 0.00319 0.00318 1.04108 D27 -1.06263 -0.00013 0.00000 0.00002 0.00002 -1.06261 D28 1.03022 -0.00030 0.00000 -0.00256 -0.00256 1.02766 D29 -1.10340 0.00012 0.00000 0.00087 0.00087 -1.10252 D30 3.09435 0.00018 0.00000 0.00153 0.00153 3.09588 D31 -0.95612 -0.00026 0.00000 -0.01670 -0.01669 -0.97282 D32 -3.07667 -0.00036 0.00000 -0.02069 -0.02067 -3.09734 D33 0.97505 0.00004 0.00000 -0.00761 -0.00762 0.96742 D34 1.13785 -0.00046 0.00000 -0.01880 -0.01880 1.11905 D35 -0.98270 -0.00056 0.00000 -0.02279 -0.02277 -1.00547 D36 3.06902 -0.00015 0.00000 -0.00971 -0.00973 3.05929 D37 -3.12822 0.00023 0.00000 -0.00774 -0.00774 -3.13596 D38 1.03442 0.00013 0.00000 -0.01173 -0.01172 1.02270 D39 -1.19705 0.00053 0.00000 0.00134 0.00133 -1.19572 D40 1.07915 0.00014 0.00000 0.00336 0.00335 1.08250 D41 -1.01116 0.00024 0.00000 0.00495 0.00494 -1.00621 D42 -3.12114 0.00030 0.00000 0.00601 0.00600 -3.11513 D43 -1.04988 0.00018 0.00000 0.00183 0.00184 -1.04805 D44 -3.14019 0.00028 0.00000 0.00342 0.00343 -3.13676 D45 1.03302 0.00034 0.00000 0.00448 0.00449 1.03750 D46 -2.95845 -0.00060 0.00000 -0.01174 -0.01174 -2.97019 D47 1.23443 -0.00050 0.00000 -0.01015 -0.01015 1.22428 D48 -0.87556 -0.00044 0.00000 -0.00909 -0.00909 -0.88464 D49 1.09210 -0.00056 0.00000 -0.02035 -0.02035 1.07176 D50 3.13022 -0.00039 0.00000 -0.01572 -0.01573 3.11448 D51 -1.14250 0.00032 0.00000 -0.00474 -0.00473 -1.14723 D52 2.05735 -0.00098 0.00000 -0.10860 -0.10860 1.94875 Item Value Threshold Converged? Maximum Force 0.021388 0.000450 NO RMS Force 0.003754 0.000300 NO Maximum Displacement 0.165055 0.001800 NO RMS Displacement 0.041012 0.001200 NO Predicted change in Energy=-2.184649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.568790 -0.866975 1.800607 2 6 0 1.401933 0.179016 1.548910 3 1 0 0.581866 0.566433 2.152431 4 1 0 2.300289 0.745382 1.791233 5 6 0 1.072148 0.338882 0.079056 6 6 0 -0.025366 -0.601638 -0.407648 7 1 0 0.389192 -1.610959 -0.413019 8 1 0 -0.284392 -0.347002 -1.436359 9 6 0 -1.291021 -0.644064 0.433864 10 1 0 -1.043364 -0.892789 1.468610 11 6 0 -2.289613 -1.652632 -0.101224 12 1 0 -1.863010 -2.654668 -0.065719 13 1 0 -2.549795 -1.429345 -1.134988 14 1 0 -3.195633 -1.642709 0.503788 15 6 0 0.851847 1.785659 -0.307265 16 1 0 -0.039313 2.162199 0.189030 17 1 0 0.707706 1.876850 -1.382906 18 1 0 1.709681 2.389680 -0.013033 19 8 0 2.296019 -0.012736 -0.702277 20 8 0 2.708093 -1.225623 -0.476956 21 8 0 -1.884500 0.642790 0.615708 22 8 0 -2.245958 1.147768 -0.680557 23 1 0 -3.204698 1.120536 -0.605749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088710 0.000000 3 H 1.775517 1.089422 0.000000 4 H 1.770557 1.089281 1.765068 0.000000 5 C 2.159741 1.514855 2.142671 2.145955 0.000000 6 C 2.736444 2.544548 2.878737 3.472493 1.525121 7 H 2.616315 2.842327 3.370415 3.750116 2.123782 8 H 3.765980 3.468749 3.803180 4.276825 2.146421 9 C 3.177450 3.028661 2.815401 4.082954 2.583919 10 H 2.633293 2.671084 2.288736 3.737338 2.814829 11 C 4.372812 4.439075 4.271838 5.513534 3.911530 12 H 4.296076 4.614829 4.612277 5.686974 4.194932 13 H 5.088882 5.040465 4.959592 6.067580 4.209394 14 H 4.998322 5.054560 4.676305 6.129082 4.724516 15 C 3.463178 2.515807 2.758534 2.753880 1.513586 16 H 3.789336 2.803476 2.605239 3.169883 2.138205 17 H 4.290081 3.458343 3.772484 3.727157 2.153021 18 H 3.730274 2.724226 3.047200 2.511555 2.149582 19 O 2.742812 2.429815 3.379811 2.606215 1.493981 20 O 2.571757 2.789838 3.827007 3.032466 2.330910 21 O 3.950771 3.447695 2.906942 4.347970 3.020285 22 O 4.976712 4.383619 4.044794 5.190377 3.498733 23 H 5.703239 5.172047 4.717272 6.015908 4.401290 6 7 8 9 10 6 C 0.000000 7 H 1.091154 0.000000 8 H 1.090954 1.760263 0.000000 9 C 1.520469 2.115470 2.144593 0.000000 10 H 2.154398 2.471541 3.051682 1.092656 0.000000 11 C 2.515015 2.697211 2.740103 1.516811 2.143567 12 H 2.776470 2.506463 3.113842 2.149252 2.475925 13 H 2.754427 3.031809 2.528703 2.159277 3.055479 14 H 3.459066 3.700339 3.730730 2.151680 2.474980 15 C 2.545342 3.429614 2.667234 3.323358 3.730903 16 H 2.827545 3.844841 2.999673 3.082503 3.460981 17 H 2.762503 3.634136 2.435700 3.694668 4.343764 18 H 3.480530 4.231879 3.673093 4.290400 4.533114 19 O 2.412974 2.504792 2.703541 3.815265 4.079059 20 O 2.804632 2.351569 3.263036 4.142549 4.239037 21 O 2.460130 3.362639 2.784063 1.428733 1.947551 22 O 2.840057 3.824417 2.579401 2.316139 3.198284 23 H 3.621226 4.518214 3.372205 2.802993 3.609406 11 12 13 14 15 11 C 0.000000 12 H 1.089645 0.000000 13 H 1.089138 1.765340 0.000000 14 H 1.089500 1.767564 1.774322 0.000000 15 C 4.661874 5.210116 4.753162 5.365968 0.000000 16 H 4.438585 5.156838 4.577634 4.953660 1.087316 17 H 4.804569 5.373846 4.647979 5.584171 1.089080 18 H 5.687039 6.181614 5.829826 6.370978 1.089629 19 O 4.906990 4.968153 5.067143 5.854028 2.340063 20 O 5.029968 4.806898 5.302820 5.999150 3.541506 21 O 2.438661 3.367199 2.793080 2.637252 3.105741 22 O 2.860030 3.870813 2.634451 3.176683 3.184752 23 H 2.963509 4.042762 2.685309 2.977697 4.121534 16 17 18 19 20 16 H 0.000000 17 H 1.763646 0.000000 18 H 1.775262 1.772992 0.000000 19 O 3.313389 2.560572 2.567188 0.000000 20 O 4.412382 3.801004 3.779216 1.300643 0.000000 21 O 2.428039 3.498128 4.045377 4.432104 5.077085 22 O 2.579639 3.122337 4.199406 4.687941 5.497004 23 H 3.425843 4.059913 5.110104 5.617074 6.362559 21 22 23 21 O 0.000000 22 O 1.437344 0.000000 23 H 1.860946 0.962040 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 1.555537 -0.874744 1.801152 2 6 0 1.390699 0.171827 1.550540 3 1 0 0.568403 0.558952 2.151210 4 1 0 2.288517 0.736963 1.797678 5 6 0 1.067353 0.334509 0.079565 6 6 0 -0.028911 -0.604181 -0.413446 7 1 0 0.384760 -1.613867 -0.418776 8 1 0 -0.283302 -0.347549 -1.442817 9 6 0 -1.298194 -0.646904 0.422567 10 1 0 -1.055193 -0.897625 1.457935 11 6 0 -2.295392 -1.653649 -0.118520 12 1 0 -1.869845 -2.656130 -0.082911 13 1 0 -2.550945 -1.428356 -1.153004 14 1 0 -3.203984 -1.643942 0.482624 15 6 0 0.850008 1.782145 -0.305211 16 1 0 -0.042930 2.158640 0.187912 17 1 0 0.710556 1.875309 -1.381301 18 1 0 1.707116 2.384884 -0.006273 19 8 0 2.294243 -0.016877 -0.697126 20 8 0 2.704259 -1.230522 -0.472126 21 8 0 -1.891291 0.640173 0.604079 22 8 0 -2.246742 1.147698 -0.692853 23 1 0 -3.205818 1.121206 -0.622195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0716069 0.8549537 0.7454173 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 608.7093176288 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 = 608.6929034030 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001226 0.001466 0.001469 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185937708 A.U. after 16 cycles NFock= 16 Conv=0.96D-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 -0.000029132 0.000107998 0.000244388 2 6 0.000125791 0.000198127 0.001184206 3 1 0.000440904 0.000110508 0.000027371 4 1 -0.000032553 -0.000062781 0.000233456 5 6 0.003429495 0.000176617 -0.002826419 6 6 0.000080933 -0.000738690 -0.000210230 7 1 -0.000068173 0.000180926 -0.000032757 8 1 -0.000042553 -0.000388453 0.000090498 9 6 -0.000642777 0.001266538 0.001948051 10 1 0.000241622 -0.001016312 -0.000497449 11 6 -0.000472070 -0.000752720 0.000576650 12 1 -0.000284922 0.000055564 -0.000199896 13 1 0.000063620 -0.000299948 -0.000116125 14 1 -0.000253332 -0.000328814 -0.000048763 15 6 -0.000656164 0.001165345 0.000290168 16 1 0.000874067 0.000472952 -0.000276594 17 1 -0.000039923 0.000198039 0.000047158 18 1 -0.000018964 0.000119465 -0.000066933 19 8 -0.000929281 -0.004864962 0.003206710 20 8 0.000295862 0.003722495 -0.001798171 21 8 0.000046500 0.000033542 -0.006021483 22 8 -0.002254328 -0.000320732 0.006514431 23 1 0.000125380 0.000965298 -0.002268267 ------------------------------------------------------------------- Cartesian Forces: Max 0.006514431 RMS 0.001597194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006781455 RMS 0.001267193 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= -1.97D-03 DEPred=-2.18D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0164D-01 Trust test= 9.04D-01 RLast= 1.67D-01 DXMaxT set to 5.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00315 0.00385 0.00404 Eigenvalues --- 0.00429 0.00485 0.01144 0.03190 0.03538 Eigenvalues --- 0.03880 0.04573 0.04782 0.05599 0.05606 Eigenvalues --- 0.05673 0.05706 0.05783 0.05785 0.06262 Eigenvalues --- 0.07096 0.07576 0.08809 0.12565 0.15678 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16217 0.16433 Eigenvalues --- 0.16963 0.17306 0.20441 0.22172 0.24017 Eigenvalues --- 0.25044 0.28618 0.29119 0.29593 0.29776 Eigenvalues --- 0.30186 0.32570 0.33950 0.34084 0.34119 Eigenvalues --- 0.34140 0.34166 0.34200 0.34237 0.34265 Eigenvalues --- 0.34271 0.34319 0.34472 0.35269 0.36712 Eigenvalues --- 0.41523 0.52418 0.59196 RFO step: Lambda=-8.35131131D-04 EMin= 2.29994277D-03 Quartic linear search produced a step of -0.08161. Iteration 1 RMS(Cart)= 0.05242854 RMS(Int)= 0.00069285 Iteration 2 RMS(Cart)= 0.00118702 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 -0.00005 0.00085 -0.00309 -0.00224 2.05512 R2 2.05871 -0.00028 0.00081 -0.00355 -0.00274 2.05597 R3 2.05844 -0.00001 0.00091 -0.00320 -0.00228 2.05616 R4 2.86266 0.00171 0.00192 -0.00140 0.00052 2.86318 R5 2.88206 0.00340 0.00233 0.00283 0.00516 2.88722 R6 2.86026 0.00185 0.00183 -0.00071 0.00112 2.86139 R7 2.82321 -0.00099 0.00264 -0.01206 -0.00943 2.81379 R8 2.06198 -0.00019 0.00081 -0.00335 -0.00253 2.05945 R9 2.06160 -0.00017 0.00079 -0.00319 -0.00240 2.05920 R10 2.87327 0.00280 0.00213 0.00141 0.00354 2.87681 R11 2.06482 -0.00019 0.00078 -0.00322 -0.00244 2.06239 R12 2.86636 0.00143 0.00185 -0.00200 -0.00015 2.86621 R13 2.69991 0.00125 0.00206 -0.00423 -0.00217 2.69774 R14 2.05913 -0.00017 0.00095 -0.00377 -0.00281 2.05632 R15 2.05817 0.00003 0.00086 -0.00289 -0.00203 2.05614 R16 2.05886 0.00018 0.00098 -0.00292 -0.00194 2.05691 R17 2.05473 -0.00068 0.00078 -0.00450 -0.00372 2.05101 R18 2.05806 -0.00003 0.00089 -0.00315 -0.00226 2.05580 R19 2.05910 0.00003 0.00091 -0.00309 -0.00217 2.05693 R20 2.45786 -0.00369 0.00278 -0.01506 -0.01228 2.44558 R21 2.71619 -0.00307 0.00382 -0.02090 -0.01708 2.69910 R22 1.81799 -0.00033 0.00181 -0.00682 -0.00502 1.81298 A1 1.90600 -0.00019 -0.00022 0.00028 0.00006 1.90606 A2 1.89834 -0.00024 -0.00053 0.00080 0.00027 1.89860 A3 1.93807 0.00031 0.00043 0.00067 0.00111 1.93918 A4 1.88880 -0.00032 -0.00041 -0.00128 -0.00169 1.88712 A5 1.91359 0.00019 0.00049 -0.00077 -0.00029 1.91331 A6 1.91827 0.00022 0.00020 0.00026 0.00046 1.91873 A7 1.98365 0.00021 0.00062 0.00032 0.00094 1.98459 A8 1.96082 -0.00077 0.00011 -0.00468 -0.00457 1.95626 A9 1.87997 0.00011 -0.00046 -0.00022 -0.00069 1.87929 A10 1.98589 0.00074 0.00041 0.00446 0.00488 1.99077 A11 1.85196 -0.00025 -0.00036 0.00044 0.00007 1.85204 A12 1.78310 -0.00008 -0.00057 -0.00031 -0.00089 1.78222 A13 1.87403 -0.00134 -0.00041 -0.00844 -0.00879 1.86523 A14 1.90481 -0.00087 -0.00012 0.00355 0.00334 1.90815 A15 2.02596 0.00399 0.00142 0.01361 0.01499 2.04095 A16 1.87703 0.00048 -0.00055 -0.00299 -0.00353 1.87349 A17 1.86834 -0.00130 -0.00027 -0.00899 -0.00922 1.85912 A18 1.90790 -0.00115 -0.00022 0.00166 0.00132 1.90921 A19 1.91963 -0.00071 -0.00012 -0.00962 -0.00981 1.90982 A20 1.95124 -0.00018 0.00055 -0.00192 -0.00144 1.94979 A21 1.97261 0.00187 0.00049 0.01402 0.01452 1.98712 A22 1.90915 -0.00010 -0.00048 -0.00867 -0.00921 1.89994 A23 1.75041 0.00017 -0.00077 0.00700 0.00627 1.75668 A24 1.95016 -0.00107 0.00014 -0.00111 -0.00099 1.94916 A25 1.92008 0.00026 0.00030 -0.00008 0.00021 1.92029 A26 1.93456 0.00013 0.00045 -0.00094 -0.00049 1.93406 A27 1.92359 0.00047 0.00015 0.00276 0.00292 1.92651 A28 1.88913 -0.00035 -0.00028 -0.00219 -0.00247 1.88666 A29 1.89215 -0.00034 -0.00040 -0.00034 -0.00075 1.89141 A30 1.90345 -0.00020 -0.00025 0.00072 0.00047 1.90392 A31 1.91114 0.00092 0.00046 0.00411 0.00457 1.91571 A32 1.92985 0.00016 0.00032 0.00015 0.00046 1.93031 A33 1.92448 -0.00008 0.00021 -0.00200 -0.00179 1.92269 A34 1.88950 -0.00034 -0.00027 0.00063 0.00035 1.88985 A35 1.90713 -0.00051 -0.00025 -0.00271 -0.00296 1.90416 A36 1.90126 -0.00016 -0.00048 -0.00020 -0.00068 1.90058 A37 1.96971 0.00464 0.00128 0.01252 0.01380 1.98351 A38 1.88191 0.00678 0.00106 0.02112 0.02218 1.90409 A39 1.74218 0.00445 0.00035 0.02415 0.02450 1.76667 D1 0.86811 -0.00027 -0.00020 -0.01564 -0.01584 0.85227 D2 -3.12866 0.00026 0.00107 -0.01334 -0.01227 -3.14094 D3 -1.17835 -0.00016 0.00019 -0.01621 -0.01603 -1.19438 D4 -1.23967 -0.00036 -0.00053 -0.01592 -0.01644 -1.25611 D5 1.04674 0.00017 0.00075 -0.01362 -0.01288 1.03387 D6 2.99706 -0.00025 -0.00014 -0.01649 -0.01663 2.98043 D7 2.96939 -0.00023 -0.00045 -0.01404 -0.01448 2.95491 D8 -1.02738 0.00031 0.00082 -0.01174 -0.01092 -1.03830 D9 0.92294 -0.00011 -0.00006 -0.01461 -0.01467 0.90826 D10 -1.22615 -0.00041 0.00049 -0.04543 -0.04493 -1.27108 D11 3.02738 0.00019 0.00141 -0.03918 -0.03775 2.98963 D12 0.86264 -0.00053 0.00074 -0.05454 -0.05383 0.80881 D13 2.78306 -0.00020 -0.00066 -0.04320 -0.04385 2.73921 D14 0.75340 0.00041 0.00026 -0.03695 -0.03666 0.71673 D15 -1.41134 -0.00032 -0.00041 -0.05230 -0.05274 -1.46408 D16 0.83652 -0.00032 0.00004 -0.04524 -0.04520 0.79132 D17 -1.19314 0.00028 0.00096 -0.03899 -0.03801 -1.23116 D18 2.92531 -0.00044 0.00029 -0.05435 -0.05409 2.87121 D19 -1.15165 0.00005 -0.00091 0.01983 0.01893 -1.13272 D20 3.05100 -0.00021 -0.00106 0.01638 0.01533 3.06633 D21 0.94732 -0.00006 -0.00080 0.01784 0.01704 0.96436 D22 1.13363 0.00031 0.00047 0.02003 0.02050 1.15413 D23 -0.94690 0.00006 0.00032 0.01658 0.01689 -0.93001 D24 -3.05059 0.00021 0.00058 0.01803 0.01861 -3.03198 D25 3.12162 0.00030 -0.00011 0.02228 0.02218 -3.13939 D26 1.04108 0.00004 -0.00026 0.01883 0.01857 1.05965 D27 -1.06261 0.00019 0.00000 0.02029 0.02028 -1.04232 D28 1.02766 0.00029 0.00021 -0.01297 -0.01276 1.01491 D29 -1.10252 0.00013 -0.00007 -0.01346 -0.01354 -1.11606 D30 3.09588 -0.00057 -0.00012 -0.01850 -0.01862 3.07726 D31 -0.97282 -0.00006 0.00136 0.02101 0.02243 -0.95039 D32 -3.09734 0.00069 0.00169 0.04002 0.04172 -3.05562 D33 0.96742 0.00076 0.00062 0.03159 0.03221 0.99964 D34 1.11905 -0.00020 0.00153 0.01217 0.01373 1.13278 D35 -1.00547 0.00054 0.00186 0.03118 0.03302 -0.97245 D36 3.05929 0.00062 0.00079 0.02275 0.02351 3.08280 D37 -3.13596 -0.00093 0.00063 0.00464 0.00529 -3.13067 D38 1.02270 -0.00019 0.00096 0.02364 0.02458 1.04728 D39 -1.19572 -0.00011 -0.00011 0.01522 0.01507 -1.18065 D40 1.08250 -0.00092 -0.00027 -0.01103 -0.01129 1.07121 D41 -1.00621 -0.00074 -0.00040 -0.00766 -0.00804 -1.01426 D42 -3.11513 -0.00089 -0.00049 -0.00978 -0.01025 -3.12538 D43 -1.04805 0.00017 -0.00015 0.00843 0.00827 -1.03978 D44 -3.13676 0.00035 -0.00028 0.01180 0.01152 -3.12524 D45 1.03750 0.00020 -0.00037 0.00968 0.00931 1.04681 D46 -2.97019 0.00058 0.00096 0.00543 0.00638 -2.96382 D47 1.22428 0.00077 0.00083 0.00881 0.00962 1.23390 D48 -0.88464 0.00062 0.00074 0.00669 0.00742 -0.87723 D49 1.07176 0.00054 0.00166 0.03015 0.03179 1.10355 D50 3.11448 0.00059 0.00128 0.02883 0.03016 -3.13854 D51 -1.14723 0.00014 0.00039 0.02217 0.02253 -1.12471 D52 1.94875 0.00014 0.00886 -0.02583 -0.01697 1.93178 Item Value Threshold Converged? Maximum Force 0.006781 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.206222 0.001800 NO RMS Displacement 0.052259 0.001200 NO Predicted change in Energy=-4.487014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.502361 -0.854541 1.821032 2 6 0 1.384003 0.192424 1.551656 3 1 0 0.573956 0.623142 2.136455 4 1 0 2.300437 0.723818 1.799999 5 6 0 1.082371 0.345070 0.074722 6 6 0 -0.034395 -0.571589 -0.422162 7 1 0 0.374669 -1.581298 -0.451296 8 1 0 -0.297760 -0.298217 -1.443590 9 6 0 -1.297831 -0.640660 0.424295 10 1 0 -1.033576 -0.903541 1.450037 11 6 0 -2.275269 -1.670345 -0.109404 12 1 0 -1.823511 -2.660024 -0.086271 13 1 0 -2.548077 -1.447309 -1.138828 14 1 0 -3.176094 -1.690110 0.501248 15 6 0 0.914073 1.795808 -0.325004 16 1 0 0.041102 2.213044 0.166743 17 1 0 0.774147 1.882762 -1.400339 18 1 0 1.793339 2.368893 -0.036471 19 8 0 2.305028 -0.046968 -0.679277 20 8 0 2.700490 -1.254773 -0.435087 21 8 0 -1.925121 0.625184 0.629592 22 8 0 -2.355086 1.143385 -0.630030 23 1 0 -3.308356 1.079900 -0.542482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087524 0.000000 3 H 1.773408 1.087973 0.000000 4 H 1.768781 1.088073 1.761838 0.000000 5 C 2.159875 1.515129 2.141624 2.145626 0.000000 6 C 2.733789 2.547848 2.888598 3.473834 1.527850 7 H 2.638814 2.859486 3.405249 3.753727 2.118592 8 H 3.769309 3.469950 3.798094 4.279725 2.150315 9 C 3.136509 3.026087 2.834126 4.086794 2.599851 10 H 2.563399 2.656343 2.320795 3.726448 2.815627 11 C 4.320024 4.429368 4.292091 5.505898 3.920402 12 H 4.237805 4.594280 4.633307 5.658210 4.183379 13 H 5.051553 5.038718 4.976076 6.071126 4.226758 14 H 4.932336 5.043984 4.699777 6.124229 4.739030 15 C 3.460622 2.512673 2.747654 2.754415 1.514181 16 H 3.779157 2.793613 2.586791 3.160682 2.140569 17 H 4.289564 3.455929 3.759739 3.730265 2.152976 18 H 3.731691 2.725201 3.042392 2.517149 2.147952 19 O 2.747362 2.425419 3.372537 2.596332 1.488993 20 O 2.585686 2.788308 3.829039 3.011722 2.331890 21 O 3.918768 3.462338 2.918223 4.385763 3.071051 22 O 4.987916 4.432253 4.062435 5.268298 3.598624 23 H 5.698356 5.214524 4.738953 6.088725 4.494375 6 7 8 9 10 6 C 0.000000 7 H 1.089813 0.000000 8 H 1.089683 1.755878 0.000000 9 C 1.522344 2.109197 2.146254 0.000000 10 H 2.147949 2.461214 3.046461 1.091368 0.000000 11 C 2.515273 2.673385 2.751969 1.516731 2.135801 12 H 2.770436 2.475659 3.122237 2.148220 2.463630 13 H 2.756645 3.005511 2.545039 2.158044 3.048215 14 H 3.460353 3.677920 3.742268 2.152937 2.471694 15 C 2.552176 3.422243 2.665467 3.374958 3.772346 16 H 2.847225 3.858791 3.002404 3.162704 3.537638 17 H 2.763044 3.613859 2.430539 3.740326 4.376756 18 H 3.483649 4.217667 3.669626 4.338784 4.572744 19 O 2.411273 2.476375 2.724299 3.814569 4.051417 20 O 2.818954 2.348686 3.304781 4.135485 4.197654 21 O 2.472508 3.365399 2.792679 1.427585 1.950636 22 O 2.893087 3.861010 2.640585 2.326415 3.203588 23 H 3.668885 4.544773 3.431456 2.817303 3.616462 11 12 13 14 15 11 C 0.000000 12 H 1.088157 0.000000 13 H 1.088064 1.761690 0.000000 14 H 1.088472 1.765048 1.772909 0.000000 15 C 4.715146 5.235054 4.813169 5.437258 0.000000 16 H 4.530181 5.223752 4.669748 5.069206 1.085347 17 H 4.856956 5.395508 4.711150 5.655603 1.087882 18 H 5.733615 6.194682 5.884427 6.438937 1.088479 19 O 4.892774 4.921844 5.071960 5.842624 2.335827 20 O 5.003693 4.750051 5.299035 5.966613 3.536869 21 O 2.436836 3.363833 2.794747 2.634766 3.215997 22 O 2.862604 3.878681 2.647228 3.159516 3.347550 23 H 2.969625 4.049682 2.705631 2.963076 4.288208 16 17 18 19 20 16 H 0.000000 17 H 1.761303 0.000000 18 H 1.770853 1.770654 0.000000 19 O 3.308892 2.566590 2.551746 0.000000 20 O 4.411382 3.806131 3.756697 1.294145 0.000000 21 O 2.569351 3.603911 4.160662 4.478737 5.105296 22 O 2.742395 3.306380 4.366190 4.809993 5.598929 23 H 3.606368 4.248216 5.286289 5.727009 6.447360 21 22 23 21 O 0.000000 22 O 1.428303 0.000000 23 H 1.869188 0.959385 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 1.501378 -0.838228 1.820190 2 6 0 1.382627 0.206623 1.542892 3 1 0 0.569766 0.640379 2.121508 4 1 0 2.297381 0.741046 1.790924 5 6 0 1.086434 0.348304 0.063767 6 6 0 -0.027178 -0.573428 -0.430810 7 1 0 0.383367 -1.582750 -0.451171 8 1 0 -0.287009 -0.307718 -1.455161 9 6 0 -1.293744 -0.638207 0.411298 10 1 0 -1.033054 -0.893393 1.439891 11 6 0 -2.267735 -1.673030 -0.118755 12 1 0 -1.814722 -2.661891 -0.086831 13 1 0 -2.536910 -1.457726 -1.150778 14 1 0 -3.170858 -1.689686 0.488585 15 6 0 0.917691 1.795916 -0.346950 16 1 0 0.042281 2.215440 0.138473 17 1 0 0.781757 1.874998 -1.423405 18 1 0 1.795068 2.372266 -0.059169 19 8 0 2.312495 -0.047410 -0.682747 20 8 0 2.708663 -1.252891 -0.428430 21 8 0 -1.923535 0.628198 0.605155 22 8 0 -2.349388 1.136799 -0.659766 23 1 0 -3.302899 1.072618 -0.575401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0715625 0.8405591 0.7311388 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 606.5637262993 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 = 606.5473779082 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005020 0.000018 -0.001197 Ang= 0.59 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) = -537.186084343 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0057 = 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 0.000245512 -0.000622202 0.000474572 2 6 -0.000321219 0.000042291 0.000693790 3 1 -0.000571968 0.000189325 0.000471457 4 1 0.000739852 0.000255518 0.000222884 5 6 0.000911866 -0.000221748 -0.000711136 6 6 -0.000590934 0.000279220 -0.000006779 7 1 0.000295578 -0.000846084 -0.000077927 8 1 -0.000281068 0.000278358 -0.000843913 9 6 -0.000389074 0.000202859 0.000588118 10 1 -0.000032411 0.000259858 0.000700311 11 6 -0.000041795 -0.000343953 -0.000413287 12 1 0.000131920 -0.000830020 -0.000042232 13 1 -0.000375005 -0.000049511 -0.000873416 14 1 -0.000691226 -0.000033041 0.000398042 15 6 -0.000678163 -0.000343965 -0.000308382 16 1 -0.001331845 0.000372015 0.000589327 17 1 -0.000051263 0.000275680 -0.000831632 18 1 0.000492329 0.000606637 0.000184306 19 8 -0.000031373 0.001515735 -0.000517758 20 8 0.000633782 -0.001770031 0.000075052 21 8 0.000986436 0.001072068 -0.000086084 22 8 0.003321803 0.000055943 0.000162899 23 1 -0.002371737 -0.000344950 0.000151790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321803 RMS 0.000752321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393695 RMS 0.000749981 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= -1.47D-04 DEPred=-4.49D-04 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.92D-01 DXMaxT set to 5.02D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00256 0.00348 0.00385 0.00406 Eigenvalues --- 0.00439 0.00476 0.01229 0.03236 0.03434 Eigenvalues --- 0.04021 0.04716 0.04876 0.05589 0.05596 Eigenvalues --- 0.05682 0.05701 0.05759 0.05786 0.06260 Eigenvalues --- 0.07154 0.07543 0.08954 0.12676 0.14357 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16083 0.16586 Eigenvalues --- 0.16961 0.18594 0.20590 0.22127 0.24544 Eigenvalues --- 0.25899 0.28486 0.29127 0.29593 0.29804 Eigenvalues --- 0.30444 0.32289 0.33950 0.34086 0.34122 Eigenvalues --- 0.34140 0.34166 0.34198 0.34235 0.34263 Eigenvalues --- 0.34271 0.34319 0.34447 0.36193 0.36727 Eigenvalues --- 0.41366 0.53650 0.58936 RFO step: Lambda=-2.76266822D-04 EMin= 2.29972317D-03 Quartic linear search produced a step of -0.40500. Iteration 1 RMS(Cart)= 0.05175463 RMS(Int)= 0.00065730 Iteration 2 RMS(Cart)= 0.00128536 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05512 0.00074 0.00091 -0.00024 0.00066 2.05579 R2 2.05597 0.00075 0.00111 -0.00059 0.00052 2.05649 R3 2.05616 0.00080 0.00092 -0.00017 0.00075 2.05691 R4 2.86318 0.00185 -0.00021 0.00415 0.00394 2.86712 R5 2.88722 0.00032 -0.00209 0.00467 0.00258 2.88980 R6 2.86139 0.00114 -0.00046 0.00324 0.00278 2.86417 R7 2.81379 0.00079 0.00382 -0.00485 -0.00103 2.81276 R8 2.05945 0.00090 0.00103 -0.00020 0.00083 2.06027 R9 2.05920 0.00093 0.00097 -0.00006 0.00091 2.06012 R10 2.87681 -0.00012 -0.00144 0.00264 0.00120 2.87801 R11 2.06239 0.00059 0.00099 -0.00064 0.00035 2.06274 R12 2.86621 0.00181 0.00006 0.00361 0.00367 2.86988 R13 2.69774 -0.00012 0.00088 -0.00137 -0.00050 2.69725 R14 2.05632 0.00081 0.00114 -0.00052 0.00062 2.05694 R15 2.05614 0.00091 0.00082 0.00018 0.00100 2.05714 R16 2.05691 0.00080 0.00079 0.00008 0.00087 2.05778 R17 2.05101 0.00148 0.00151 -0.00013 0.00138 2.05239 R18 2.05580 0.00085 0.00092 -0.00008 0.00084 2.05664 R19 2.05693 0.00077 0.00088 -0.00014 0.00074 2.05766 R20 2.44558 0.00186 0.00497 -0.00662 -0.00165 2.44393 R21 2.69910 -0.00067 0.00692 -0.01251 -0.00559 2.69351 R22 1.81298 0.00239 0.00203 -0.00074 0.00129 1.81426 A1 1.90606 -0.00021 -0.00003 -0.00055 -0.00058 1.90548 A2 1.89860 -0.00028 -0.00011 -0.00116 -0.00127 1.89734 A3 1.93918 0.00042 -0.00045 0.00226 0.00181 1.94099 A4 1.88712 0.00000 0.00068 -0.00114 -0.00046 1.88666 A5 1.91331 0.00005 0.00012 0.00021 0.00033 1.91363 A6 1.91873 0.00000 -0.00019 0.00027 0.00008 1.91881 A7 1.98459 0.00052 -0.00038 0.00088 0.00047 1.98507 A8 1.95626 0.00038 0.00185 -0.00394 -0.00210 1.95416 A9 1.87929 -0.00024 0.00028 0.00242 0.00270 1.88199 A10 1.99077 -0.00144 -0.00198 -0.00431 -0.00629 1.98448 A11 1.85204 0.00037 -0.00003 0.00347 0.00345 1.85548 A12 1.78222 0.00047 0.00036 0.00272 0.00310 1.78531 A13 1.86523 0.00102 0.00356 0.00116 0.00469 1.86993 A14 1.90815 0.00044 -0.00135 -0.00165 -0.00297 1.90518 A15 2.04095 -0.00236 -0.00607 0.00413 -0.00194 2.03901 A16 1.87349 -0.00034 0.00143 -0.00105 0.00040 1.87389 A17 1.85912 0.00092 0.00373 0.00037 0.00408 1.86320 A18 1.90921 0.00045 -0.00053 -0.00315 -0.00365 1.90556 A19 1.90982 0.00069 0.00397 -0.00255 0.00145 1.91127 A20 1.94979 0.00042 0.00058 0.00021 0.00083 1.95062 A21 1.98712 -0.00238 -0.00588 0.00038 -0.00550 1.98162 A22 1.89994 -0.00033 0.00373 -0.00314 0.00061 1.90055 A23 1.75668 -0.00006 -0.00254 0.00194 -0.00062 1.75607 A24 1.94916 0.00167 0.00040 0.00288 0.00330 1.95246 A25 1.92029 0.00026 -0.00009 0.00118 0.00109 1.92138 A26 1.93406 0.00034 0.00020 0.00102 0.00122 1.93528 A27 1.92651 -0.00005 -0.00118 0.00176 0.00058 1.92709 A28 1.88666 -0.00026 0.00100 -0.00243 -0.00143 1.88523 A29 1.89141 -0.00014 0.00030 -0.00127 -0.00097 1.89044 A30 1.90392 -0.00017 -0.00019 -0.00041 -0.00060 1.90332 A31 1.91571 -0.00036 -0.00185 0.00183 -0.00002 1.91568 A32 1.93031 0.00027 -0.00019 0.00134 0.00115 1.93146 A33 1.92269 0.00035 0.00073 0.00023 0.00096 1.92365 A34 1.88985 -0.00005 -0.00014 -0.00046 -0.00060 1.88925 A35 1.90416 0.00000 0.00120 -0.00211 -0.00091 1.90325 A36 1.90058 -0.00023 0.00027 -0.00090 -0.00063 1.89995 A37 1.98351 0.00054 -0.00559 0.01120 0.00561 1.98912 A38 1.90409 -0.00123 -0.00898 0.01317 0.00419 1.90827 A39 1.76667 -0.00002 -0.00992 0.01727 0.00734 1.77402 D1 0.85227 0.00066 0.00642 0.00192 0.00834 0.86060 D2 -3.14094 -0.00056 0.00497 -0.00712 -0.00215 3.14009 D3 -1.19438 0.00006 0.00649 -0.00450 0.00199 -1.19238 D4 -1.25611 0.00062 0.00666 0.00100 0.00767 -1.24844 D5 1.03387 -0.00060 0.00521 -0.00803 -0.00282 1.03105 D6 2.98043 0.00002 0.00674 -0.00541 0.00132 2.98176 D7 2.95491 0.00059 0.00587 0.00211 0.00798 2.96288 D8 -1.03830 -0.00063 0.00442 -0.00693 -0.00251 -1.04081 D9 0.90826 -0.00001 0.00594 -0.00431 0.00163 0.90990 D10 -1.27108 0.00000 0.01820 0.03295 0.05114 -1.21994 D11 2.98963 -0.00037 0.01529 0.03439 0.04967 3.03930 D12 0.80881 0.00047 0.02180 0.03690 0.05871 0.86752 D13 2.73921 0.00033 0.01776 0.04192 0.05967 2.79888 D14 0.71673 -0.00005 0.01485 0.04336 0.05820 0.77494 D15 -1.46408 0.00079 0.02136 0.04587 0.06724 -1.39685 D16 0.79132 0.00024 0.01831 0.03869 0.05700 0.84831 D17 -1.23116 -0.00013 0.01540 0.04013 0.05553 -1.17563 D18 2.87121 0.00071 0.02191 0.04264 0.06456 2.93577 D19 -1.13272 0.00001 -0.00767 0.00233 -0.00535 -1.13807 D20 3.06633 0.00013 -0.00621 0.00091 -0.00531 3.06102 D21 0.96436 0.00001 -0.00690 0.00102 -0.00589 0.95847 D22 1.15413 -0.00022 -0.00830 -0.00412 -0.01241 1.14172 D23 -0.93001 -0.00010 -0.00684 -0.00554 -0.01237 -0.94238 D24 -3.03198 -0.00022 -0.00754 -0.00542 -0.01295 -3.04493 D25 -3.13939 -0.00013 -0.00898 -0.00030 -0.00928 3.13451 D26 1.05965 -0.00002 -0.00752 -0.00172 -0.00924 1.05040 D27 -1.04232 -0.00013 -0.00821 -0.00161 -0.00982 -1.05215 D28 1.01491 0.00018 0.00517 0.02878 0.03394 1.04885 D29 -1.11606 -0.00051 0.00548 0.02449 0.02998 -1.08608 D30 3.07726 0.00074 0.00754 0.02664 0.03418 3.11143 D31 -0.95039 -0.00030 -0.00908 -0.04044 -0.04954 -0.99993 D32 -3.05562 -0.00062 -0.01690 -0.03492 -0.05183 -3.10745 D33 0.99964 -0.00127 -0.01305 -0.03941 -0.05245 0.94718 D34 1.13278 0.00023 -0.00556 -0.03609 -0.04165 1.09113 D35 -0.97245 -0.00009 -0.01337 -0.03057 -0.04394 -1.01639 D36 3.08280 -0.00075 -0.00952 -0.03506 -0.04457 3.03824 D37 -3.13067 0.00055 -0.00214 -0.03869 -0.04084 3.11167 D38 1.04728 0.00023 -0.00996 -0.03318 -0.04313 1.00415 D39 -1.18065 -0.00043 -0.00610 -0.03767 -0.04376 -1.22441 D40 1.07121 0.00086 0.00457 -0.00001 0.00456 1.07577 D41 -1.01426 0.00080 0.00326 0.00161 0.00486 -1.00940 D42 -3.12538 0.00082 0.00415 0.00028 0.00442 -3.12096 D43 -1.03978 -0.00005 -0.00335 0.00515 0.00180 -1.03798 D44 -3.12524 -0.00011 -0.00466 0.00676 0.00210 -3.12315 D45 1.04681 -0.00009 -0.00377 0.00543 0.00166 1.04848 D46 -2.96382 -0.00065 -0.00258 0.00309 0.00051 -2.96331 D47 1.23390 -0.00071 -0.00390 0.00470 0.00081 1.23471 D48 -0.87723 -0.00069 -0.00300 0.00337 0.00037 -0.87686 D49 1.10355 -0.00050 -0.01288 -0.00964 -0.02252 1.08103 D50 -3.13854 -0.00077 -0.01221 -0.01133 -0.02356 3.12109 D51 -1.12471 -0.00051 -0.00912 -0.01276 -0.02187 -1.14658 D52 1.93178 -0.00035 0.00687 -0.03977 -0.03290 1.89888 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.172074 0.001800 NO RMS Displacement 0.051809 0.001200 NO Predicted change in Energy=-1.943505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.570358 -0.850987 1.821668 2 6 0 1.412675 0.191619 1.554121 3 1 0 0.599366 0.595498 2.153868 4 1 0 2.315830 0.752451 1.787682 5 6 0 1.080397 0.336055 0.080800 6 6 0 -0.023034 -0.608822 -0.396855 7 1 0 0.390241 -1.617633 -0.384578 8 1 0 -0.273584 -0.372398 -1.431163 9 6 0 -1.300679 -0.647713 0.431141 10 1 0 -1.059150 -0.914044 1.461782 11 6 0 -2.296247 -1.655216 -0.116727 12 1 0 -1.871469 -2.656826 -0.082970 13 1 0 -2.546135 -1.430202 -1.152083 14 1 0 -3.208253 -1.650087 0.478242 15 6 0 0.855114 1.782932 -0.310353 16 1 0 -0.026859 2.166625 0.194095 17 1 0 0.698942 1.870729 -1.383830 18 1 0 1.716282 2.387152 -0.029384 19 8 0 2.298872 -0.016659 -0.697909 20 8 0 2.718411 -1.223696 -0.498917 21 8 0 -1.894552 0.635856 0.623534 22 8 0 -2.264028 1.179290 -0.641286 23 1 0 -3.221596 1.120131 -0.605340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087875 0.000000 3 H 1.773556 1.088249 0.000000 4 H 1.768587 1.088472 1.762095 0.000000 5 C 2.163273 1.517216 2.143901 2.147818 0.000000 6 C 2.742150 2.551133 2.888591 3.477866 1.529218 7 H 2.616857 2.842062 3.374224 3.747520 2.123626 8 H 3.769626 3.474695 3.814618 4.281508 2.149698 9 C 3.196520 3.054154 2.850181 4.108504 2.600012 10 H 2.654770 2.709416 2.346993 3.778083 2.836815 11 C 4.399408 4.467509 4.313454 5.540297 3.925035 12 H 4.328380 4.645354 4.656832 5.714541 4.206860 13 H 5.111184 5.062215 4.992690 6.086452 4.217986 14 H 5.027770 5.089437 4.727402 6.164602 4.742914 15 C 3.463325 2.513845 2.747325 2.756325 1.515653 16 H 3.782338 2.796888 2.588689 3.166638 2.142390 17 H 4.294453 3.458379 3.761840 3.731402 2.155429 18 H 3.732725 2.723974 3.037123 2.516631 2.150230 19 O 2.752291 2.429067 3.375751 2.601919 1.488448 20 O 2.615732 2.814788 3.851894 3.048895 2.334949 21 O 3.956239 3.464259 2.926290 4.369914 3.038875 22 O 4.989056 4.394707 4.043850 5.201651 3.523866 23 H 5.721756 5.196333 4.742175 6.043578 4.426365 6 7 8 9 10 6 C 0.000000 7 H 1.090250 0.000000 8 H 1.090167 1.756876 0.000000 9 C 1.522980 2.113138 2.144504 0.000000 10 H 2.149704 2.450472 3.046247 1.091553 0.000000 11 C 2.518115 2.700069 2.732128 1.518676 2.138091 12 H 2.776609 2.507234 3.096687 2.150964 2.466457 13 H 2.758817 3.040806 2.522166 2.161029 3.051202 14 H 3.463473 3.700631 3.727009 2.155414 2.475429 15 C 2.549336 3.432995 2.678735 3.332461 3.752139 16 H 2.837665 3.850901 3.024727 3.098275 3.487574 17 H 2.764696 3.641768 2.445336 3.692582 4.352397 18 H 3.483693 4.233539 3.679629 4.304015 4.563386 19 O 2.415065 2.510810 2.698470 3.824886 4.092173 20 O 2.811407 2.364030 3.247433 4.165315 4.267340 21 O 2.468400 3.363745 2.804620 1.427322 1.950062 22 O 2.877350 3.864430 2.644524 2.327247 3.202603 23 H 3.641915 4.537560 3.405937 2.808823 3.617600 11 12 13 14 15 11 C 0.000000 12 H 1.088485 0.000000 13 H 1.088594 1.761472 0.000000 14 H 1.088931 1.765070 1.773333 0.000000 15 C 4.667914 5.215114 4.754076 5.377588 0.000000 16 H 4.455692 5.171560 4.593050 4.976876 1.086078 17 H 4.796769 5.366378 4.634693 5.579394 1.088325 18 H 5.696381 6.190036 5.831025 6.388116 1.088869 19 O 4.913019 4.973970 5.067393 5.863433 2.339479 20 O 5.047680 4.826373 5.308928 6.021793 3.542208 21 O 2.440974 3.367705 2.801066 2.640540 3.122274 22 O 2.882815 3.896358 2.673938 3.185950 3.194205 23 H 2.966069 4.044888 2.694323 2.974632 4.140760 16 17 18 19 20 16 H 0.000000 17 H 1.761871 0.000000 18 H 1.771191 1.770932 0.000000 19 O 3.312314 2.567586 2.562156 0.000000 20 O 4.417131 3.799578 3.776631 1.293271 0.000000 21 O 2.452743 3.504374 4.065890 4.444862 5.098751 22 O 2.584108 3.131877 4.204310 4.717367 5.533471 23 H 3.455516 4.066948 5.130274 5.637059 6.386590 21 22 23 21 O 0.000000 22 O 1.425343 0.000000 23 H 1.872352 0.960067 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 1.554191 -0.828419 1.837747 2 6 0 1.397382 0.210135 1.554397 3 1 0 0.579393 0.621532 2.142557 4 1 0 2.298277 0.775203 1.786471 5 6 0 1.075520 0.333415 0.076847 6 6 0 -0.023512 -0.619323 -0.395304 7 1 0 0.390677 -1.627403 -0.365841 8 1 0 -0.266884 -0.397785 -1.434609 9 6 0 -1.307015 -0.647946 0.424005 10 1 0 -1.072607 -0.899450 1.460000 11 6 0 -2.297621 -1.664173 -0.116696 12 1 0 -1.872091 -2.664738 -0.065776 13 1 0 -2.540313 -1.454058 -1.156883 14 1 0 -3.213870 -1.651663 0.471608 15 6 0 0.851593 1.774382 -0.336281 16 1 0 -0.034356 2.164175 0.156386 17 1 0 0.703025 1.846861 -1.411979 18 1 0 1.710119 2.383455 -0.057716 19 8 0 2.299895 -0.028898 -0.688079 20 8 0 2.719210 -1.232545 -0.469084 21 8 0 -1.903539 0.637552 0.594020 22 8 0 -2.264492 1.162688 -0.680950 23 1 0 -3.222233 1.102983 -0.651018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0645646 0.8485576 0.7388315 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 607.6236265465 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 = 607.6072192777 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000612 0.000026 0.000490 Ang= 0.09 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) = -537.186198270 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0057 = 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 0.000118820 -0.000622745 0.000170895 2 6 -0.000215038 -0.000313743 -0.000155493 3 1 -0.000529874 0.000088127 0.000302872 4 1 0.000487099 0.000244204 0.000094313 5 6 -0.000439309 -0.000037180 -0.000214528 6 6 0.000121122 0.000021545 -0.000068698 7 1 0.000217821 -0.000566130 -0.000221961 8 1 0.000117081 0.000346261 -0.000626765 9 6 0.000316999 0.000112566 0.000077382 10 1 0.000038172 0.000319628 0.000688046 11 6 0.000148155 0.000324371 -0.000124133 12 1 0.000237874 -0.000561875 -0.000052218 13 1 -0.000216456 0.000093770 -0.000648815 14 1 -0.000376705 0.000045530 0.000328652 15 6 0.000224612 0.000065721 -0.000132514 16 1 -0.000100423 0.000136510 0.000198984 17 1 -0.000112210 0.000095516 -0.000463577 18 1 0.000560929 0.000281419 0.000042528 19 8 -0.000701606 0.002846600 -0.000933307 20 8 0.000516500 -0.002560265 0.001026860 21 8 -0.000606419 0.000230316 0.001573499 22 8 0.001988241 -0.000156354 -0.001370267 23 1 -0.001795383 -0.000433792 0.000508245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846600 RMS 0.000711903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002716108 RMS 0.000523909 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= -1.14D-04 DEPred=-1.94D-04 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4365D-01 7.1528D-01 Trust test= 5.86D-01 RLast= 2.38D-01 DXMaxT set to 7.15D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00230 0.00262 0.00384 0.00401 0.00411 Eigenvalues --- 0.00449 0.00494 0.01302 0.03266 0.03766 Eigenvalues --- 0.04081 0.04704 0.04879 0.05578 0.05584 Eigenvalues --- 0.05675 0.05691 0.05753 0.05786 0.06324 Eigenvalues --- 0.07156 0.07577 0.08957 0.12644 0.15084 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16042 0.16073 0.16587 Eigenvalues --- 0.17137 0.19603 0.20659 0.24065 0.24358 Eigenvalues --- 0.25624 0.28286 0.29328 0.29600 0.29863 Eigenvalues --- 0.30304 0.32844 0.33951 0.34085 0.34119 Eigenvalues --- 0.34141 0.34166 0.34200 0.34235 0.34263 Eigenvalues --- 0.34280 0.34319 0.34716 0.35578 0.36595 Eigenvalues --- 0.41584 0.53580 0.60848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.86080062D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62578 0.37422 Iteration 1 RMS(Cart)= 0.02335501 RMS(Int)= 0.00018051 Iteration 2 RMS(Cart)= 0.00029609 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05579 0.00066 -0.00025 0.00169 0.00145 2.05723 R2 2.05649 0.00060 -0.00020 0.00161 0.00141 2.05791 R3 2.05691 0.00055 -0.00028 0.00164 0.00136 2.05827 R4 2.86712 0.00043 -0.00148 0.00309 0.00162 2.86874 R5 2.88980 -0.00002 -0.00097 0.00121 0.00025 2.89005 R6 2.86417 0.00056 -0.00104 0.00256 0.00152 2.86569 R7 2.81276 -0.00027 0.00039 0.00119 0.00157 2.81433 R8 2.06027 0.00060 -0.00031 0.00175 0.00144 2.06172 R9 2.06012 0.00064 -0.00034 0.00182 0.00148 2.06159 R10 2.87801 0.00076 -0.00045 0.00179 0.00134 2.87936 R11 2.06274 0.00058 -0.00013 0.00146 0.00133 2.06406 R12 2.86988 0.00038 -0.00138 0.00296 0.00159 2.87147 R13 2.69725 -0.00005 0.00019 0.00057 0.00076 2.69801 R14 2.05694 0.00061 -0.00023 0.00173 0.00150 2.05843 R15 2.05714 0.00069 -0.00037 0.00188 0.00150 2.05865 R16 2.05778 0.00050 -0.00032 0.00160 0.00128 2.05906 R17 2.05239 0.00022 -0.00052 0.00173 0.00121 2.05360 R18 2.05664 0.00048 -0.00031 0.00159 0.00127 2.05791 R19 2.05766 0.00061 -0.00028 0.00169 0.00141 2.05908 R20 2.44393 0.00272 0.00062 0.00352 0.00414 2.44806 R21 2.69351 0.00049 0.00209 0.00118 0.00328 2.69678 R22 1.81426 0.00184 -0.00048 0.00334 0.00286 1.81713 A1 1.90548 -0.00003 0.00022 -0.00060 -0.00038 1.90510 A2 1.89734 -0.00002 0.00047 -0.00094 -0.00046 1.89687 A3 1.94099 0.00001 -0.00068 0.00081 0.00013 1.94112 A4 1.88666 0.00008 0.00017 0.00033 0.00050 1.88716 A5 1.91363 -0.00004 -0.00012 0.00026 0.00014 1.91377 A6 1.91881 0.00000 -0.00003 0.00012 0.00009 1.91891 A7 1.98507 -0.00076 -0.00018 -0.00163 -0.00180 1.98327 A8 1.95416 0.00020 0.00079 0.00089 0.00168 1.95584 A9 1.88199 0.00012 -0.00101 0.00027 -0.00074 1.88124 A10 1.98448 0.00074 0.00235 -0.00089 0.00146 1.98594 A11 1.85548 -0.00003 -0.00129 0.00058 -0.00071 1.85477 A12 1.78531 -0.00027 -0.00116 0.00116 0.00000 1.78531 A13 1.86993 -0.00010 -0.00176 0.00156 -0.00020 1.86973 A14 1.90518 -0.00008 0.00111 -0.00095 0.00017 1.90534 A15 2.03901 -0.00006 0.00073 -0.00268 -0.00195 2.03706 A16 1.87389 -0.00004 -0.00015 0.00007 -0.00009 1.87380 A17 1.86320 -0.00014 -0.00153 0.00146 -0.00006 1.86313 A18 1.90556 0.00040 0.00137 0.00080 0.00217 1.90773 A19 1.91127 -0.00004 -0.00054 0.00235 0.00181 1.91308 A20 1.95062 -0.00046 -0.00031 -0.00032 -0.00063 1.94999 A21 1.98162 0.00086 0.00206 -0.00288 -0.00083 1.98080 A22 1.90055 0.00040 -0.00023 0.00242 0.00219 1.90274 A23 1.75607 -0.00017 0.00023 -0.00157 -0.00133 1.75473 A24 1.95246 -0.00054 -0.00123 0.00026 -0.00097 1.95148 A25 1.92138 0.00004 -0.00041 0.00074 0.00033 1.92171 A26 1.93528 0.00012 -0.00046 0.00114 0.00068 1.93596 A27 1.92709 -0.00014 -0.00022 -0.00045 -0.00067 1.92642 A28 1.88523 -0.00007 0.00053 -0.00061 -0.00008 1.88515 A29 1.89044 0.00004 0.00036 -0.00041 -0.00005 1.89039 A30 1.90332 0.00000 0.00023 -0.00045 -0.00022 1.90310 A31 1.91568 0.00004 0.00001 -0.00034 -0.00033 1.91535 A32 1.93146 0.00010 -0.00043 0.00090 0.00047 1.93193 A33 1.92365 -0.00010 -0.00036 0.00044 0.00008 1.92373 A34 1.88925 -0.00002 0.00022 -0.00025 -0.00003 1.88922 A35 1.90325 0.00001 0.00034 -0.00015 0.00019 1.90344 A36 1.89995 -0.00004 0.00024 -0.00062 -0.00038 1.89957 A37 1.98912 -0.00164 -0.00210 -0.00143 -0.00353 1.98559 A38 1.90827 -0.00227 -0.00157 -0.00447 -0.00604 1.90224 A39 1.77402 -0.00096 -0.00275 -0.00205 -0.00479 1.76922 D1 0.86060 -0.00031 -0.00312 0.00332 0.00020 0.86080 D2 3.14009 0.00025 0.00081 0.00139 0.00220 -3.14089 D3 -1.19238 0.00010 -0.00075 0.00338 0.00263 -1.18975 D4 -1.24844 -0.00025 -0.00287 0.00337 0.00050 -1.24794 D5 1.03105 0.00031 0.00106 0.00145 0.00251 1.03355 D6 2.98176 0.00016 -0.00050 0.00343 0.00294 2.98469 D7 2.96288 -0.00033 -0.00299 0.00274 -0.00024 2.96264 D8 -1.04081 0.00023 0.00094 0.00082 0.00176 -1.03905 D9 0.90990 0.00008 -0.00061 0.00280 0.00219 0.91209 D10 -1.21994 0.00007 -0.01914 -0.01022 -0.02936 -1.24929 D11 3.03930 0.00021 -0.01859 -0.01064 -0.02923 3.01007 D12 0.86752 -0.00022 -0.02197 -0.00886 -0.03083 0.83669 D13 2.79888 -0.00021 -0.02233 -0.00914 -0.03147 2.76741 D14 0.77494 -0.00007 -0.02178 -0.00956 -0.03135 0.74359 D15 -1.39685 -0.00050 -0.02516 -0.00779 -0.03295 -1.42979 D16 0.84831 -0.00023 -0.02133 -0.01043 -0.03176 0.81655 D17 -1.17563 -0.00009 -0.02078 -0.01086 -0.03164 -1.20727 D18 2.93577 -0.00052 -0.02416 -0.00908 -0.03324 2.90253 D19 -1.13807 0.00019 0.00200 0.00449 0.00649 -1.13157 D20 3.06102 0.00013 0.00199 0.00446 0.00645 3.06746 D21 0.95847 0.00018 0.00220 0.00437 0.00657 0.96504 D22 1.14172 -0.00002 0.00464 0.00219 0.00683 1.14855 D23 -0.94238 -0.00008 0.00463 0.00216 0.00679 -0.93559 D24 -3.04493 -0.00003 0.00485 0.00207 0.00691 -3.03802 D25 3.13451 0.00011 0.00347 0.00316 0.00663 3.14114 D26 1.05040 0.00004 0.00346 0.00313 0.00659 1.05699 D27 -1.05215 0.00009 0.00368 0.00304 0.00671 -1.04543 D28 1.04885 -0.00051 -0.01270 -0.01839 -0.03109 1.01776 D29 -1.08608 0.00034 -0.01122 -0.01693 -0.02815 -1.11423 D30 3.11143 -0.00036 -0.01279 -0.01671 -0.02950 3.08194 D31 -0.99993 0.00031 0.01854 0.00306 0.02159 -0.97834 D32 -3.10745 0.00014 0.01939 -0.00137 0.01803 -3.08942 D33 0.94718 0.00056 0.01963 0.00098 0.02060 0.96778 D34 1.09113 0.00004 0.01559 0.00447 0.02006 1.11118 D35 -1.01639 -0.00013 0.01644 0.00005 0.01649 -0.99990 D36 3.03824 0.00029 0.01668 0.00239 0.01907 3.05730 D37 3.11167 0.00012 0.01529 0.00572 0.02101 3.13268 D38 1.00415 -0.00005 0.01614 0.00130 0.01745 1.02160 D39 -1.22441 0.00037 0.01638 0.00364 0.02002 -1.20438 D40 1.07577 -0.00015 -0.00171 0.00230 0.00059 1.07636 D41 -1.00940 -0.00017 -0.00182 0.00186 0.00004 -1.00935 D42 -3.12096 -0.00016 -0.00166 0.00197 0.00032 -3.12065 D43 -1.03798 -0.00007 -0.00067 -0.00207 -0.00274 -1.04072 D44 -3.12315 -0.00009 -0.00079 -0.00250 -0.00329 -3.12644 D45 1.04848 -0.00008 -0.00062 -0.00240 -0.00302 1.04546 D46 -2.96331 0.00019 -0.00019 -0.00167 -0.00186 -2.96517 D47 1.23471 0.00017 -0.00030 -0.00211 -0.00241 1.23229 D48 -0.87686 0.00018 -0.00014 -0.00200 -0.00214 -0.87900 D49 1.08103 0.00008 0.00843 -0.00442 0.00401 1.08504 D50 3.12109 0.00030 0.00882 -0.00382 0.00500 3.12609 D51 -1.14658 0.00045 0.00818 -0.00177 0.00641 -1.14016 D52 1.89888 -0.00021 0.01231 -0.03854 -0.02623 1.87265 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.082913 0.001800 NO RMS Displacement 0.023367 0.001200 NO Predicted change in Energy=-8.908173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.540710 -0.854654 1.821126 2 6 0 1.397467 0.190579 1.552597 3 1 0 0.582421 0.603298 2.145285 4 1 0 2.305513 0.740822 1.795540 5 6 0 1.081022 0.339947 0.075406 6 6 0 -0.029001 -0.592795 -0.411163 7 1 0 0.382725 -1.603061 -0.423702 8 1 0 -0.289149 -0.334518 -1.438677 9 6 0 -1.297400 -0.645971 0.431433 10 1 0 -1.043554 -0.913174 1.459629 11 6 0 -2.291764 -1.658230 -0.112167 12 1 0 -1.859243 -2.657683 -0.088903 13 1 0 -2.555294 -1.429175 -1.144086 14 1 0 -3.197618 -1.663051 0.493347 15 6 0 0.878622 1.789896 -0.319969 16 1 0 0.000186 2.187791 0.181017 17 1 0 0.727366 1.878123 -1.394798 18 1 0 1.748346 2.382292 -0.037282 19 8 0 2.302963 -0.030121 -0.691320 20 8 0 2.721721 -1.233467 -0.457194 21 8 0 -1.899475 0.632502 0.634918 22 8 0 -2.289719 1.168449 -0.628814 23 1 0 -3.245944 1.076255 -0.586684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088641 0.000000 3 H 1.774547 1.088997 0.000000 4 H 1.769498 1.089190 1.763598 0.000000 5 C 2.164699 1.518072 2.145310 2.149173 0.000000 6 C 2.741474 2.550460 2.887889 3.478223 1.529349 7 H 2.634444 2.855276 3.392284 3.757118 2.124147 8 H 3.774286 3.473920 3.805774 4.283548 2.150515 9 C 3.166964 3.036303 2.834023 4.094504 2.599169 10 H 2.610081 2.680578 2.326716 3.750305 2.828464 11 C 4.367060 4.449715 4.297853 5.525373 3.924739 12 H 4.296371 4.627449 4.646215 5.696153 4.202135 13 H 5.089184 5.051734 4.979574 6.080931 4.223711 14 H 4.986808 5.066830 4.706796 6.144816 4.742724 15 C 3.466452 2.516648 2.751950 2.758977 1.516457 16 H 3.784130 2.796870 2.589974 3.164639 2.143336 17 H 4.297878 3.461788 3.765418 3.736610 2.156978 18 H 3.738263 2.730282 3.047590 2.522716 2.151557 19 O 2.751957 2.429773 3.377545 2.603620 1.489281 20 O 2.594037 2.796572 3.837083 3.024212 2.334778 21 O 3.931106 3.450690 2.905490 4.363565 3.046638 22 O 4.976680 4.394329 4.032891 5.213110 3.541785 23 H 5.695438 5.188662 4.726915 6.050304 4.438823 6 7 8 9 10 6 C 0.000000 7 H 1.091014 0.000000 8 H 1.090948 1.758064 0.000000 9 C 1.523690 2.114260 2.147297 0.000000 10 H 2.152167 2.461128 3.050270 1.092255 0.000000 11 C 2.518858 2.693137 2.742683 1.519516 2.140953 12 H 2.778020 2.500148 3.111942 2.152534 2.471156 13 H 2.760228 3.030040 2.533865 2.162860 3.054659 14 H 3.464638 3.696408 3.735895 2.156180 2.477097 15 C 2.551336 3.430573 2.669893 3.351585 3.764083 16 H 2.843095 3.857794 3.011505 3.126762 3.512866 17 H 2.764971 3.630488 2.435366 3.715622 4.367522 18 H 3.485670 4.230517 3.673737 4.320491 4.571165 19 O 2.415191 2.496612 2.714819 3.821316 4.074989 20 O 2.824721 2.368253 3.291923 4.157901 4.237227 21 O 2.468666 3.365539 2.797869 1.427723 1.949837 22 O 2.874057 3.855554 2.630032 2.323993 3.201200 23 H 3.628396 4.513595 3.385086 2.792750 3.604962 11 12 13 14 15 11 C 0.000000 12 H 1.089276 0.000000 13 H 1.089389 1.762705 0.000000 14 H 1.089607 1.766226 1.774391 0.000000 15 C 4.688720 5.227835 4.778427 5.403708 0.000000 16 H 4.486743 5.197013 4.622641 5.015225 1.086718 17 H 4.823492 5.382327 4.666576 5.613422 1.088999 18 H 5.714360 6.198283 5.854366 6.411625 1.089617 19 O 4.908938 4.958926 5.075924 5.858864 2.340750 20 O 5.043262 4.811367 5.325129 6.010544 3.543526 21 O 2.441204 3.369102 2.800975 2.640981 3.157403 22 O 2.873507 3.887943 2.661519 3.178195 3.243450 23 H 2.934797 4.014103 2.657983 2.944929 4.194337 16 17 18 19 20 16 H 0.000000 17 H 1.762917 0.000000 18 H 1.772442 1.771845 0.000000 19 O 3.314044 2.572699 2.560293 0.000000 20 O 4.418040 3.812944 3.767957 1.295460 0.000000 21 O 2.496730 3.545647 4.101246 4.456283 5.101960 22 O 2.634112 3.192675 4.257851 4.746915 5.559963 23 H 3.515997 4.133187 5.191388 5.659097 6.400360 21 22 23 21 O 0.000000 22 O 1.427077 0.000000 23 H 1.871419 0.961582 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 1.527086 -0.842031 1.826147 2 6 0 1.384812 0.200902 1.548319 3 1 0 0.565698 0.617739 2.132455 4 1 0 2.290891 0.753776 1.792627 5 6 0 1.077707 0.338158 0.067985 6 6 0 -0.028513 -0.599315 -0.418152 7 1 0 0.384011 -1.609331 -0.419943 8 1 0 -0.282274 -0.349498 -1.449347 9 6 0 -1.302233 -0.646699 0.416728 10 1 0 -1.054772 -0.905441 1.448638 11 6 0 -2.292375 -1.664055 -0.125059 12 1 0 -1.859294 -2.662956 -0.091004 13 1 0 -2.549468 -1.443497 -1.160446 14 1 0 -3.202077 -1.664711 0.474678 15 6 0 0.876797 1.784730 -0.340312 16 1 0 -0.005109 2.185958 0.151841 17 1 0 0.732351 1.864205 -1.416759 18 1 0 1.744271 2.380046 -0.056847 19 8 0 2.304789 -0.037114 -0.687925 20 8 0 2.722906 -1.238219 -0.441467 21 8 0 -1.906514 0.632903 0.606085 22 8 0 -2.289059 1.158385 -0.664379 23 1 0 -3.245466 1.065796 -0.627616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0689785 0.8458847 0.7361387 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 607.1480736779 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 = 607.1316633199 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001728 0.000363 0.000176 Ang= -0.20 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) = -537.186274135 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 0.000032212 -0.000030705 -0.000022404 2 6 -0.000142141 0.000046244 0.000076925 3 1 -0.000066101 0.000027790 -0.000020927 4 1 0.000090173 0.000015458 -0.000015819 5 6 0.000342211 -0.000116123 0.000163274 6 6 0.000024368 -0.000146083 -0.000199637 7 1 0.000044802 -0.000111554 0.000002966 8 1 -0.000017118 0.000017619 -0.000019198 9 6 0.000252546 -0.000080119 0.000244710 10 1 0.000014326 -0.000050026 0.000003528 11 6 0.000079022 0.000131602 0.000060350 12 1 0.000019692 -0.000045677 -0.000032094 13 1 0.000017315 -0.000037149 -0.000139694 14 1 -0.000064287 -0.000004905 0.000085609 15 6 0.000021347 -0.000157467 -0.000053218 16 1 -0.000171891 -0.000061767 0.000085201 17 1 0.000000935 -0.000001344 -0.000067310 18 1 0.000069638 0.000025151 0.000016326 19 8 -0.000357302 0.000960992 -0.000169878 20 8 -0.000104497 -0.000643067 0.000175603 21 8 0.000000338 0.000172456 -0.000309851 22 8 0.000302426 -0.000010505 0.000185873 23 1 -0.000388014 0.000099178 -0.000050334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960992 RMS 0.000190526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686934 RMS 0.000144715 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= -7.59D-05 DEPred=-8.91D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.2030D+00 3.8292D-01 Trust test= 8.52D-01 RLast= 1.28D-01 DXMaxT set to 7.15D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00229 0.00279 0.00383 0.00402 0.00412 Eigenvalues --- 0.00483 0.00626 0.01296 0.03289 0.03778 Eigenvalues --- 0.04117 0.04720 0.04861 0.05577 0.05583 Eigenvalues --- 0.05674 0.05690 0.05757 0.05781 0.06346 Eigenvalues --- 0.07177 0.07586 0.08938 0.12641 0.15237 Eigenvalues --- 0.15979 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16050 0.16130 0.16592 Eigenvalues --- 0.17165 0.19647 0.20657 0.23846 0.25225 Eigenvalues --- 0.25847 0.28419 0.29486 0.29596 0.30146 Eigenvalues --- 0.30279 0.32501 0.33954 0.34061 0.34114 Eigenvalues --- 0.34139 0.34167 0.34201 0.34234 0.34252 Eigenvalues --- 0.34266 0.34314 0.34730 0.35024 0.37211 Eigenvalues --- 0.42188 0.51641 0.58968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.31757466D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85689 0.11918 0.02393 Iteration 1 RMS(Cart)= 0.00702108 RMS(Int)= 0.00009496 Iteration 2 RMS(Cart)= 0.00009990 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 0.00003 -0.00022 0.00066 0.00044 2.05767 R2 2.05791 0.00005 -0.00021 0.00066 0.00045 2.05836 R3 2.05827 0.00008 -0.00021 0.00073 0.00052 2.05879 R4 2.86874 -0.00001 -0.00033 0.00084 0.00051 2.86926 R5 2.89005 -0.00012 -0.00010 -0.00001 -0.00011 2.88994 R6 2.86569 -0.00017 -0.00028 0.00033 0.00004 2.86573 R7 2.81433 -0.00046 -0.00020 -0.00104 -0.00124 2.81309 R8 2.06172 0.00012 -0.00023 0.00087 0.00065 2.06236 R9 2.06159 0.00003 -0.00023 0.00067 0.00044 2.06203 R10 2.87936 -0.00017 -0.00022 0.00028 0.00006 2.87941 R11 2.06406 0.00002 -0.00020 0.00056 0.00036 2.06443 R12 2.87147 -0.00005 -0.00032 0.00066 0.00034 2.87181 R13 2.69801 0.00025 -0.00010 0.00066 0.00057 2.69857 R14 2.05843 0.00005 -0.00023 0.00070 0.00047 2.05890 R15 2.05865 0.00012 -0.00024 0.00093 0.00069 2.05934 R16 2.05906 0.00010 -0.00020 0.00077 0.00056 2.05962 R17 2.05360 0.00015 -0.00021 0.00080 0.00059 2.05419 R18 2.05791 0.00007 -0.00020 0.00067 0.00046 2.05837 R19 2.05908 0.00007 -0.00022 0.00075 0.00053 2.05961 R20 2.44806 0.00060 -0.00055 0.00206 0.00151 2.44957 R21 2.69678 -0.00006 -0.00034 0.00029 -0.00004 2.69674 R22 1.81713 0.00037 -0.00044 0.00172 0.00128 1.81840 A1 1.90510 0.00005 0.00007 0.00011 0.00018 1.90528 A2 1.89687 0.00001 0.00010 -0.00034 -0.00024 1.89663 A3 1.94112 -0.00002 -0.00006 0.00000 -0.00006 1.94106 A4 1.88716 0.00005 -0.00006 0.00055 0.00049 1.88764 A5 1.91377 -0.00006 -0.00003 -0.00021 -0.00023 1.91354 A6 1.91891 -0.00002 -0.00001 -0.00009 -0.00011 1.91880 A7 1.98327 0.00004 0.00025 -0.00086 -0.00062 1.98265 A8 1.95584 -0.00001 -0.00019 0.00058 0.00038 1.95623 A9 1.88124 0.00009 0.00004 0.00099 0.00103 1.88227 A10 1.98594 -0.00007 -0.00006 -0.00020 -0.00025 1.98569 A11 1.85477 -0.00008 0.00002 -0.00080 -0.00078 1.85399 A12 1.78531 0.00003 -0.00007 0.00045 0.00038 1.78569 A13 1.86973 0.00018 -0.00008 0.00086 0.00078 1.87051 A14 1.90534 0.00016 0.00005 0.00003 0.00008 1.90543 A15 2.03706 -0.00056 0.00033 -0.00275 -0.00242 2.03464 A16 1.87380 -0.00008 0.00000 0.00038 0.00038 1.87419 A17 1.86313 0.00019 -0.00009 0.00095 0.00086 1.86399 A18 1.90773 0.00014 -0.00022 0.00076 0.00054 1.90827 A19 1.91308 0.00003 -0.00029 0.00080 0.00051 1.91358 A20 1.94999 0.00002 0.00007 -0.00045 -0.00038 1.94961 A21 1.98080 -0.00015 0.00025 -0.00093 -0.00068 1.98012 A22 1.90274 -0.00003 -0.00033 0.00094 0.00061 1.90335 A23 1.75473 0.00003 0.00021 0.00002 0.00023 1.75496 A24 1.95148 0.00009 0.00006 -0.00020 -0.00014 1.95134 A25 1.92171 0.00001 -0.00007 0.00010 0.00003 1.92174 A26 1.93596 0.00003 -0.00013 0.00054 0.00041 1.93637 A27 1.92642 -0.00003 0.00008 -0.00023 -0.00015 1.92628 A28 1.88515 -0.00005 0.00005 -0.00063 -0.00059 1.88457 A29 1.89039 0.00001 0.00003 -0.00009 -0.00005 1.89033 A30 1.90310 0.00003 0.00005 0.00029 0.00034 1.90344 A31 1.91535 -0.00017 0.00005 -0.00091 -0.00086 1.91449 A32 1.93193 0.00001 -0.00009 0.00032 0.00022 1.93215 A33 1.92373 0.00001 -0.00003 0.00013 0.00010 1.92383 A34 1.88922 0.00006 0.00002 0.00009 0.00011 1.88934 A35 1.90344 0.00009 -0.00001 0.00044 0.00043 1.90387 A36 1.89957 0.00000 0.00007 -0.00006 0.00001 1.89957 A37 1.98559 -0.00069 0.00037 -0.00325 -0.00288 1.98271 A38 1.90224 0.00042 0.00076 -0.00052 0.00024 1.90248 A39 1.76922 0.00021 0.00051 0.00006 0.00057 1.76979 D1 0.86080 0.00003 -0.00023 0.00085 0.00062 0.86143 D2 -3.14089 -0.00004 -0.00026 0.00032 0.00006 -3.14083 D3 -1.18975 0.00005 -0.00042 0.00171 0.00128 -1.18847 D4 -1.24794 0.00002 -0.00026 0.00085 0.00060 -1.24734 D5 1.03355 -0.00005 -0.00029 0.00032 0.00003 1.03358 D6 2.98469 0.00004 -0.00045 0.00171 0.00125 2.98595 D7 2.96264 0.00000 -0.00016 0.00037 0.00021 2.96285 D8 -1.03905 -0.00007 -0.00019 -0.00017 -0.00036 -1.03941 D9 0.91209 0.00002 -0.00035 0.00122 0.00087 0.91296 D10 -1.24929 0.00001 0.00298 -0.00330 -0.00032 -1.24961 D11 3.01007 -0.00008 0.00299 -0.00423 -0.00124 3.00883 D12 0.83669 0.00003 0.00301 -0.00318 -0.00018 0.83651 D13 2.76741 0.00005 0.00308 -0.00313 -0.00006 2.76736 D14 0.74359 -0.00004 0.00309 -0.00406 -0.00097 0.74262 D15 -1.42979 0.00007 0.00311 -0.00302 0.00009 -1.42970 D16 0.81655 0.00009 0.00318 -0.00310 0.00008 0.81663 D17 -1.20727 0.00000 0.00320 -0.00403 -0.00083 -1.20810 D18 2.90253 0.00011 0.00321 -0.00298 0.00023 2.90276 D19 -1.13157 0.00002 -0.00080 0.00176 0.00096 -1.13061 D20 3.06746 0.00005 -0.00080 0.00202 0.00123 3.06869 D21 0.96504 0.00003 -0.00080 0.00181 0.00101 0.96605 D22 1.14855 0.00001 -0.00068 0.00089 0.00021 1.14876 D23 -0.93559 0.00004 -0.00068 0.00115 0.00047 -0.93512 D24 -3.03802 0.00001 -0.00068 0.00093 0.00025 -3.03777 D25 3.14114 -0.00010 -0.00073 0.00012 -0.00061 3.14053 D26 1.05699 -0.00007 -0.00072 0.00038 -0.00034 1.05665 D27 -1.04543 -0.00009 -0.00073 0.00016 -0.00056 -1.04600 D28 1.01776 0.00011 0.00364 0.02583 0.02946 1.04723 D29 -1.11423 0.00006 0.00331 0.02676 0.03007 -1.08416 D30 3.08194 0.00016 0.00340 0.02711 0.03051 3.11245 D31 -0.97834 -0.00004 -0.00190 0.00414 0.00224 -0.97610 D32 -3.08942 -0.00005 -0.00134 0.00271 0.00137 -3.08805 D33 0.96778 -0.00007 -0.00169 0.00414 0.00245 0.97023 D34 1.11118 -0.00003 -0.00187 0.00422 0.00235 1.11353 D35 -0.99990 -0.00003 -0.00131 0.00279 0.00148 -0.99842 D36 3.05730 -0.00006 -0.00166 0.00422 0.00256 3.05986 D37 3.13268 0.00005 -0.00203 0.00556 0.00353 3.13622 D38 1.02160 0.00005 -0.00146 0.00413 0.00266 1.02426 D39 -1.20438 0.00003 -0.00182 0.00556 0.00375 -1.20064 D40 1.07636 0.00004 -0.00019 0.00115 0.00096 1.07732 D41 -1.00935 0.00008 -0.00012 0.00153 0.00141 -1.00795 D42 -3.12065 0.00004 -0.00015 0.00096 0.00081 -3.11983 D43 -1.04072 0.00001 0.00035 -0.00020 0.00015 -1.04057 D44 -3.12644 0.00004 0.00042 0.00018 0.00060 -3.12583 D45 1.04546 0.00000 0.00039 -0.00039 0.00001 1.04546 D46 -2.96517 -0.00006 0.00025 -0.00065 -0.00039 -2.96556 D47 1.23229 -0.00003 0.00033 -0.00026 0.00006 1.23236 D48 -0.87900 -0.00007 0.00030 -0.00083 -0.00053 -0.87953 D49 1.08504 -0.00001 -0.00004 0.00146 0.00143 1.08647 D50 3.12609 -0.00002 -0.00015 0.00201 0.00186 3.12795 D51 -1.14016 0.00001 -0.00039 0.00303 0.00263 -1.13753 D52 1.87265 0.00017 0.00454 0.01687 0.02141 1.89406 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.039071 0.001800 NO RMS Displacement 0.007027 0.001200 NO Predicted change in Energy=-1.097253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.539486 -0.853980 1.823805 2 6 0 1.395147 0.191354 1.555316 3 1 0 0.577686 0.602679 2.146079 4 1 0 2.302157 0.742839 1.800540 5 6 0 1.082003 0.340771 0.077146 6 6 0 -0.025926 -0.593337 -0.411393 7 1 0 0.386503 -1.603689 -0.423546 8 1 0 -0.285371 -0.334745 -1.439253 9 6 0 -1.294380 -0.645579 0.431231 10 1 0 -1.040827 -0.909559 1.460535 11 6 0 -2.287759 -1.659932 -0.110769 12 1 0 -1.854628 -2.659316 -0.084476 13 1 0 -2.550408 -1.434260 -1.144042 14 1 0 -3.194334 -1.663673 0.494208 15 6 0 0.878141 1.790394 -0.318762 16 1 0 -0.002030 2.186390 0.181364 17 1 0 0.728098 1.878481 -1.394021 18 1 0 1.746779 2.384305 -0.034827 19 8 0 2.304588 -0.028275 -0.687767 20 8 0 2.701045 -1.244349 -0.477372 21 8 0 -1.897544 0.633413 0.630276 22 8 0 -2.289756 1.164206 -0.634997 23 1 0 -3.247770 1.089918 -0.583741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088872 0.000000 3 H 1.775042 1.089235 0.000000 4 H 1.769757 1.089466 1.764325 0.000000 5 C 2.165072 1.518345 2.145557 2.149539 0.000000 6 C 2.741270 2.550124 2.887121 3.478215 1.529292 7 H 2.634771 2.855772 3.392283 3.757989 2.124932 8 H 3.774553 3.473955 3.805028 4.284010 2.150697 9 C 3.164410 3.032751 2.829043 4.091184 2.597202 10 H 2.606352 2.674877 2.318711 3.744538 2.825509 11 C 4.363478 4.445998 4.292265 5.522113 3.923444 12 H 4.291944 4.623449 4.640274 5.692698 4.201243 13 H 5.086460 5.049412 4.975840 6.079285 4.223322 14 H 4.983220 5.062649 4.700336 6.140783 4.741181 15 C 3.467085 2.517219 2.752523 2.759824 1.516479 16 H 3.783878 2.796429 2.589269 3.164624 2.142965 17 H 4.298732 3.462649 3.765980 3.737989 2.157344 18 H 3.739515 2.731526 3.049151 2.524169 2.151859 19 O 2.752301 2.430378 3.378014 2.605052 1.488623 20 O 2.607111 2.810415 3.847423 3.049084 2.332679 21 O 3.930652 3.448613 2.902648 4.361075 3.044551 22 O 4.978140 4.395728 4.033847 5.214887 3.543156 23 H 5.700249 5.190344 4.724768 6.050368 4.443527 6 7 8 9 10 6 C 0.000000 7 H 1.091356 0.000000 8 H 1.091181 1.758776 0.000000 9 C 1.523719 2.115180 2.147889 0.000000 10 H 2.152705 2.463504 3.051212 1.092447 0.000000 11 C 2.518708 2.693078 2.744184 1.519696 2.141703 12 H 2.778362 2.500397 3.114741 2.152897 2.472040 13 H 2.759880 3.028740 2.535049 2.163587 3.055809 14 H 3.464758 3.697062 3.737163 2.156457 2.477916 15 C 2.551095 3.431106 2.669359 3.349075 3.760064 16 H 2.842325 3.857664 3.010449 3.122923 3.507175 17 H 2.764777 3.630981 2.434654 3.713872 4.364717 18 H 3.485776 4.231496 3.673592 4.318108 4.566881 19 O 2.413912 2.496156 2.714137 3.819135 4.072305 20 O 2.804379 2.342889 3.266691 4.140955 4.227195 21 O 2.468389 3.366309 2.796316 1.428022 1.950399 22 O 2.874696 3.855946 2.628924 2.324422 3.201809 23 H 3.639139 4.526492 3.396672 2.803186 3.612142 11 12 13 14 15 11 C 0.000000 12 H 1.089524 0.000000 13 H 1.089755 1.762824 0.000000 14 H 1.089904 1.766633 1.775144 0.000000 15 C 4.687316 5.227124 4.778538 5.401532 0.000000 16 H 4.483758 5.194579 4.621692 5.011154 1.087032 17 H 4.823121 5.383027 4.667478 5.612285 1.089245 18 H 5.713065 6.197637 5.854709 6.409415 1.089900 19 O 4.907635 4.958368 5.075034 5.857451 2.340613 20 O 5.019489 4.786508 5.297006 5.989599 3.543699 21 O 2.441484 3.369685 2.801733 2.641360 3.153364 22 O 2.872381 3.887380 2.660656 3.176518 3.244640 23 H 2.950762 4.030739 2.678008 2.957548 4.193331 16 17 18 19 20 16 H 0.000000 17 H 1.763443 0.000000 18 H 1.773200 1.772280 0.000000 19 O 3.313701 2.572904 2.560864 0.000000 20 O 4.417071 3.805895 3.778042 1.296256 0.000000 21 O 2.491231 3.541464 4.097447 4.453423 5.089194 22 O 2.635336 3.192765 4.259396 4.746871 5.543832 23 H 3.510337 4.133511 5.188667 5.664791 6.391285 21 22 23 21 O 0.000000 22 O 1.427056 0.000000 23 H 1.872257 0.962257 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 1.525801 -0.832928 1.834957 2 6 0 1.382430 0.208999 1.553043 3 1 0 0.560482 0.626534 2.133130 4 1 0 2.287211 0.764235 1.798035 5 6 0 1.079533 0.340524 0.071043 6 6 0 -0.024119 -0.600394 -0.414095 7 1 0 0.389274 -1.610423 -0.411335 8 1 0 -0.276573 -0.354296 -1.446752 9 6 0 -1.298407 -0.643834 0.420184 10 1 0 -1.051850 -0.895309 1.454308 11 6 0 -2.287066 -1.665517 -0.116652 12 1 0 -1.853251 -2.664100 -0.075436 13 1 0 -2.542657 -1.452403 -1.154352 14 1 0 -3.197860 -1.662936 0.481961 15 6 0 0.877179 1.785138 -0.343505 16 1 0 -0.006827 2.186207 0.145695 17 1 0 0.734606 1.860287 -1.420761 18 1 0 1.743280 2.383221 -0.060580 19 8 0 2.307779 -0.036415 -0.680841 20 8 0 2.703820 -1.249519 -0.453219 21 8 0 -1.904077 0.636854 0.599766 22 8 0 -2.287869 1.152183 -0.674451 23 1 0 -3.246154 1.077587 -0.629026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0622194 0.8485511 0.7380338 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 607.3025640800 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 = 607.2861615122 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001756 0.000017 0.000210 Ang= 0.20 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) = -537.186271952 A.U. after 14 cycles NFock= 14 Conv=0.88D-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 -0.000012675 0.000026640 -0.000080609 2 6 0.000183921 0.000129476 -0.000036264 3 1 0.000136028 -0.000027195 -0.000061352 4 1 -0.000076659 -0.000035110 -0.000023303 5 6 -0.000033690 -0.000206779 -0.000344559 6 6 -0.000322866 -0.000065396 0.000055354 7 1 -0.000070556 0.000260921 0.000036133 8 1 -0.000037302 -0.000026573 0.000134640 9 6 -0.000032994 -0.000148753 -0.000220562 10 1 -0.000063179 -0.000024304 -0.000167714 11 6 -0.000031137 0.000016932 0.000052038 12 1 -0.000012823 0.000094580 0.000023691 13 1 0.000058149 0.000011314 0.000158922 14 1 0.000070508 -0.000006691 -0.000069775 15 6 -0.000018376 0.000018189 0.000082133 16 1 0.000047959 -0.000047862 -0.000024504 17 1 0.000021317 -0.000048394 0.000115254 18 1 -0.000074191 -0.000043088 -0.000019791 19 8 -0.000117311 -0.000040753 0.000279059 20 8 0.000356436 0.000094759 0.000076967 21 8 -0.000083387 0.000059019 -0.000038979 22 8 -0.000256785 0.000034232 0.000035676 23 1 0.000369615 -0.000025164 0.000037543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369615 RMS 0.000126621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577028 RMS 0.000128462 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= 2.18D-06 DEPred=-1.10D-05 R=-1.99D-01 Trust test=-1.99D-01 RLast= 5.73D-02 DXMaxT set to 3.58D-01 ITU= -1 1 1 0 1 0 Eigenvalues --- 0.00257 0.00383 0.00401 0.00411 0.00456 Eigenvalues --- 0.00497 0.00745 0.01300 0.03298 0.03801 Eigenvalues --- 0.03998 0.04724 0.04794 0.05557 0.05583 Eigenvalues --- 0.05670 0.05690 0.05760 0.05774 0.06474 Eigenvalues --- 0.07531 0.07992 0.08907 0.12642 0.14813 Eigenvalues --- 0.15822 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16045 0.16158 0.16943 Eigenvalues --- 0.17249 0.19676 0.20705 0.21351 0.24793 Eigenvalues --- 0.27116 0.28440 0.29548 0.29594 0.29958 Eigenvalues --- 0.30504 0.31984 0.33941 0.34091 0.34134 Eigenvalues --- 0.34163 0.34196 0.34201 0.34233 0.34260 Eigenvalues --- 0.34269 0.34415 0.34872 0.35033 0.37043 Eigenvalues --- 0.42496 0.49635 0.57763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.72120635D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.43439 0.57548 0.03184 -0.04170 Iteration 1 RMS(Cart)= 0.00658196 RMS(Int)= 0.00007032 Iteration 2 RMS(Cart)= 0.00007023 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05767 -0.00005 -0.00021 0.00025 0.00004 2.05771 R2 2.05836 -0.00015 -0.00022 0.00015 -0.00007 2.05828 R3 2.05879 -0.00009 -0.00025 0.00027 0.00002 2.05882 R4 2.86926 -0.00016 -0.00011 0.00006 -0.00005 2.86921 R5 2.88994 0.00017 0.00017 0.00009 0.00026 2.89020 R6 2.86573 -0.00016 0.00011 -0.00030 -0.00019 2.86554 R7 2.81309 0.00000 0.00068 -0.00124 -0.00057 2.81252 R8 2.06236 -0.00027 -0.00032 0.00017 -0.00014 2.06222 R9 2.06203 -0.00012 -0.00020 0.00015 -0.00005 2.06199 R10 2.87941 -0.00012 0.00003 -0.00014 -0.00011 2.87931 R11 2.06443 -0.00017 -0.00018 0.00006 -0.00012 2.06431 R12 2.87181 -0.00019 -0.00002 -0.00014 -0.00016 2.87165 R13 2.69857 0.00006 -0.00033 0.00052 0.00019 2.69876 R14 2.05890 -0.00009 -0.00022 0.00021 -0.00001 2.05889 R15 2.05934 -0.00016 -0.00033 0.00033 0.00000 2.05933 R16 2.05962 -0.00010 -0.00027 0.00030 0.00003 2.05965 R17 2.05419 -0.00007 -0.00027 0.00031 0.00005 2.05424 R18 2.05837 -0.00012 -0.00022 0.00018 -0.00003 2.05834 R19 2.05961 -0.00009 -0.00026 0.00028 0.00003 2.05964 R20 2.44957 0.00003 -0.00088 0.00115 0.00027 2.44984 R21 2.69674 -0.00009 -0.00018 -0.00023 -0.00041 2.69634 R22 1.81840 -0.00036 -0.00064 0.00068 0.00004 1.81844 A1 1.90528 0.00004 -0.00013 0.00031 0.00019 1.90546 A2 1.89663 0.00004 0.00008 -0.00010 -0.00002 1.89661 A3 1.94106 -0.00011 0.00011 -0.00038 -0.00027 1.94080 A4 1.88764 -0.00002 -0.00029 0.00038 0.00009 1.88773 A5 1.91354 0.00005 0.00015 -0.00008 0.00007 1.91361 A6 1.91880 0.00000 0.00007 -0.00012 -0.00005 1.91875 A7 1.98265 0.00020 0.00035 0.00002 0.00037 1.98302 A8 1.95623 0.00006 -0.00029 -0.00006 -0.00035 1.95588 A9 1.88227 -0.00033 -0.00048 -0.00016 -0.00064 1.88164 A10 1.98569 -0.00030 -0.00010 -0.00054 -0.00064 1.98504 A11 1.85399 0.00033 0.00058 0.00073 0.00131 1.85530 A12 1.78569 0.00003 -0.00008 0.00009 0.00001 1.78569 A13 1.87051 -0.00003 -0.00025 0.00061 0.00037 1.87088 A14 1.90543 -0.00002 -0.00017 -0.00002 -0.00019 1.90524 A15 2.03464 0.00010 0.00127 -0.00168 -0.00041 2.03423 A16 1.87419 0.00003 -0.00020 0.00040 0.00020 1.87439 A17 1.86399 0.00002 -0.00032 0.00082 0.00050 1.86449 A18 1.90827 -0.00011 -0.00044 0.00004 -0.00039 1.90788 A19 1.91358 0.00001 -0.00021 0.00026 0.00005 1.91363 A20 1.94961 0.00008 0.00024 -0.00018 0.00006 1.94967 A21 1.98012 -0.00008 0.00015 -0.00025 -0.00011 1.98002 A22 1.90335 -0.00007 -0.00030 0.00012 -0.00018 1.90317 A23 1.75496 0.00001 -0.00017 0.00028 0.00011 1.75507 A24 1.95134 0.00003 0.00021 -0.00014 0.00006 1.95141 A25 1.92174 -0.00004 0.00003 -0.00011 -0.00007 1.92166 A26 1.93637 -0.00007 -0.00017 0.00012 -0.00006 1.93632 A27 1.92628 0.00004 0.00010 0.00001 0.00011 1.92639 A28 1.88457 0.00005 0.00027 -0.00039 -0.00012 1.88445 A29 1.89033 0.00001 -0.00001 0.00002 0.00001 1.89035 A30 1.90344 0.00001 -0.00022 0.00034 0.00012 1.90356 A31 1.91449 -0.00003 0.00048 -0.00077 -0.00028 1.91421 A32 1.93215 -0.00006 -0.00007 0.00001 -0.00007 1.93208 A33 1.92383 0.00002 -0.00001 0.00009 0.00007 1.92390 A34 1.88934 0.00003 -0.00009 0.00018 0.00009 1.88943 A35 1.90387 0.00001 -0.00028 0.00042 0.00014 1.90402 A36 1.89957 0.00002 -0.00003 0.00009 0.00005 1.89963 A37 1.98271 0.00058 0.00183 -0.00166 0.00017 1.98288 A38 1.90248 0.00004 -0.00002 0.00055 0.00053 1.90301 A39 1.76979 -0.00013 -0.00006 0.00034 0.00028 1.77007 D1 0.86143 0.00017 0.00000 0.00046 0.00046 0.86188 D2 -3.14083 -0.00002 -0.00010 -0.00034 -0.00044 -3.14128 D3 -1.18847 -0.00014 -0.00062 -0.00035 -0.00097 -1.18943 D4 -1.24734 0.00016 -0.00001 0.00037 0.00035 -1.24699 D5 1.03358 -0.00003 -0.00011 -0.00044 -0.00055 1.03304 D6 2.98595 -0.00015 -0.00063 -0.00045 -0.00107 2.98488 D7 2.96285 0.00015 0.00021 0.00002 0.00023 2.96308 D8 -1.03941 -0.00003 0.00012 -0.00078 -0.00067 -1.04008 D9 0.91296 -0.00016 -0.00040 -0.00079 -0.00119 0.91177 D10 -1.24961 0.00003 0.00202 0.00115 0.00317 -1.24644 D11 3.00883 0.00001 0.00248 0.00035 0.00283 3.01167 D12 0.83651 0.00010 0.00224 0.00159 0.00383 0.84035 D13 2.76736 0.00003 0.00221 0.00172 0.00393 2.77128 D14 0.74262 0.00002 0.00267 0.00092 0.00359 0.74621 D15 -1.42970 0.00010 0.00243 0.00216 0.00459 -1.42511 D16 0.81663 -0.00005 0.00202 0.00144 0.00346 0.82009 D17 -1.20810 -0.00007 0.00247 0.00065 0.00312 -1.20498 D18 2.90276 0.00002 0.00224 0.00189 0.00412 2.90688 D19 -1.13061 -0.00015 -0.00070 0.00042 -0.00028 -1.13090 D20 3.06869 -0.00013 -0.00085 0.00068 -0.00017 3.06852 D21 0.96605 -0.00014 -0.00075 0.00051 -0.00024 0.96581 D22 1.14876 -0.00008 -0.00057 -0.00010 -0.00066 1.14809 D23 -0.93512 -0.00007 -0.00072 0.00016 -0.00055 -0.93567 D24 -3.03777 -0.00007 -0.00061 -0.00001 -0.00062 -3.03839 D25 3.14053 0.00020 0.00002 0.00058 0.00060 3.14113 D26 1.05665 0.00021 -0.00013 0.00084 0.00071 1.05736 D27 -1.04600 0.00021 -0.00002 0.00067 0.00065 -1.04535 D28 1.04723 -0.00012 -0.01556 -0.00960 -0.02515 1.02207 D29 -1.08416 -0.00036 -0.01604 -0.00994 -0.02598 -1.11014 D30 3.11245 -0.00017 -0.01612 -0.00969 -0.02581 3.08664 D31 -0.97610 -0.00006 -0.00312 -0.00036 -0.00348 -0.97958 D32 -3.08805 -0.00004 -0.00276 -0.00056 -0.00332 -3.09137 D33 0.97023 -0.00008 -0.00337 0.00000 -0.00337 0.96687 D34 1.11353 -0.00001 -0.00287 -0.00002 -0.00289 1.11065 D35 -0.99842 0.00001 -0.00251 -0.00022 -0.00273 -1.00115 D36 3.05986 -0.00003 -0.00312 0.00034 -0.00278 3.05709 D37 3.13622 -0.00002 -0.00350 0.00091 -0.00258 3.13363 D38 1.02426 0.00000 -0.00313 0.00071 -0.00242 1.02184 D39 -1.20064 -0.00004 -0.00375 0.00127 -0.00247 -1.20311 D40 1.07732 0.00001 -0.00034 0.00062 0.00028 1.07760 D41 -1.00795 0.00002 -0.00059 0.00110 0.00051 -1.00744 D42 -3.11983 0.00002 -0.00027 0.00059 0.00031 -3.11952 D43 -1.04057 -0.00001 -0.00004 0.00033 0.00030 -1.04027 D44 -3.12583 -0.00001 -0.00029 0.00081 0.00053 -3.12531 D45 1.04546 0.00000 0.00004 0.00030 0.00034 1.04580 D46 -2.96556 -0.00001 0.00022 0.00001 0.00023 -2.96533 D47 1.23236 0.00000 -0.00003 0.00049 0.00046 1.23282 D48 -0.87953 0.00000 0.00030 -0.00003 0.00027 -0.87926 D49 1.08647 -0.00002 -0.00171 0.00096 -0.00074 1.08572 D50 3.12795 -0.00003 -0.00199 0.00132 -0.00066 3.12728 D51 -1.13753 -0.00009 -0.00234 0.00155 -0.00079 -1.13832 D52 1.89406 -0.00004 -0.01374 0.01771 0.00397 1.89803 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.037094 0.001800 NO RMS Displacement 0.006590 0.001200 NO Predicted change in Energy=-1.054361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.544261 -0.855766 1.820417 2 6 0 1.397603 0.189487 1.552787 3 1 0 0.580756 0.599293 2.145383 4 1 0 2.304297 0.742312 1.796207 5 6 0 1.081169 0.338766 0.075331 6 6 0 -0.026626 -0.596553 -0.411620 7 1 0 0.385626 -1.606916 -0.421985 8 1 0 -0.286117 -0.339562 -1.439843 9 6 0 -1.295214 -0.646393 0.430847 10 1 0 -1.042387 -0.911309 1.460021 11 6 0 -2.290641 -1.658469 -0.111414 12 1 0 -1.859651 -2.658769 -0.085050 13 1 0 -2.552339 -1.432243 -1.144805 14 1 0 -3.197437 -1.660308 0.493270 15 6 0 0.873477 1.788142 -0.319104 16 1 0 -0.006728 2.181592 0.183022 17 1 0 0.721237 1.876618 -1.394005 18 1 0 1.741322 2.383789 -0.036327 19 8 0 2.303446 -0.026738 -0.691188 20 8 0 2.720675 -1.232065 -0.459319 21 8 0 -1.895648 0.633953 0.630161 22 8 0 -2.285877 1.166883 -0.634583 23 1 0 -3.244304 1.098308 -0.582663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088893 0.000000 3 H 1.775145 1.089197 0.000000 4 H 1.769773 1.089478 1.764361 0.000000 5 C 2.164876 1.518319 2.145554 2.149490 0.000000 6 C 2.741691 2.550526 2.887425 3.478543 1.529429 7 H 2.633444 2.854976 3.390695 3.757732 2.125272 8 H 3.774393 3.474282 3.806148 4.284007 2.150663 9 C 3.168179 3.034586 2.830306 4.092578 2.596946 10 H 2.612224 2.678416 2.320826 3.748037 2.826579 11 C 4.368384 4.448331 4.293663 5.524149 3.923382 12 H 4.297469 4.626530 4.641701 5.696046 4.202304 13 H 5.089892 5.050649 4.976823 6.079898 4.222273 14 H 4.989219 5.065443 4.702129 6.143233 4.741039 15 C 3.466663 2.516819 2.751861 2.759628 1.516379 16 H 3.783143 2.795869 2.588372 3.164606 2.142691 17 H 4.298349 3.462292 3.765443 3.737670 2.157194 18 H 3.739124 2.731004 3.048146 2.523800 2.151833 19 O 2.751693 2.429553 3.377234 2.603570 1.488323 20 O 2.592827 2.796409 3.836352 3.026374 2.332668 21 O 3.933058 3.448810 2.903390 4.360154 3.042435 22 O 4.978764 4.394077 4.033355 5.211401 3.539316 23 H 5.702943 5.189741 4.724652 6.047539 4.440673 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.091156 1.758824 0.000000 9 C 1.523664 2.115455 2.147534 0.000000 10 H 2.152646 2.462730 3.050910 1.092384 0.000000 11 C 2.518642 2.694721 2.742692 1.519611 2.141447 12 H 2.778375 2.502237 3.112908 2.152764 2.471595 13 H 2.759559 3.030614 2.533133 2.163470 3.055560 14 H 3.464744 3.698498 3.735918 2.156472 2.477872 15 C 2.550591 3.431473 2.669801 3.345536 3.758039 16 H 2.841141 3.856523 3.011306 3.117550 3.502764 17 H 2.764227 3.632144 2.434814 3.709683 4.362152 18 H 3.485530 4.232301 3.673827 4.315183 4.565716 19 O 2.414970 2.499493 2.713702 3.820117 4.074895 20 O 2.820250 2.365240 3.286151 4.154849 4.236435 21 O 2.468339 3.366410 2.797005 1.428122 1.950527 22 O 2.874654 3.856953 2.629992 2.324763 3.201955 23 H 3.640778 4.529950 3.398985 2.805377 3.613801 11 12 13 14 15 11 C 0.000000 12 H 1.089518 0.000000 13 H 1.089753 1.762743 0.000000 14 H 1.089920 1.766650 1.775234 0.000000 15 C 4.683365 5.224920 4.773770 5.396675 0.000000 16 H 4.477613 5.189825 4.615525 5.003706 1.087058 17 H 4.818018 5.379971 4.661220 5.606038 1.089228 18 H 5.709835 6.196513 5.850329 6.405196 1.089914 19 O 4.909615 4.962496 5.075418 5.859284 2.340310 20 O 5.041443 4.811958 5.321150 6.009565 3.543085 21 O 2.441547 3.369694 2.801948 2.641406 3.146635 22 O 2.873385 3.888350 2.662102 3.177421 3.235276 23 H 2.954889 4.034912 2.683004 2.961384 4.183474 16 17 18 19 20 16 H 0.000000 17 H 1.763507 0.000000 18 H 1.773324 1.772310 0.000000 19 O 3.313287 2.572956 2.560364 0.000000 20 O 4.416377 3.812519 3.769941 1.296401 0.000000 21 O 2.482567 3.534056 4.090683 4.451389 5.097002 22 O 2.625382 3.181695 4.249365 4.742344 5.554388 23 H 3.498811 4.121840 5.177588 5.661717 6.405219 21 22 23 21 O 0.000000 22 O 1.426839 0.000000 23 H 1.872283 0.962279 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 1.531273 -0.844621 1.824672 2 6 0 1.385058 0.198609 1.549025 3 1 0 0.564321 0.611555 2.134017 4 1 0 2.289718 0.754102 1.793934 5 6 0 1.077103 0.337403 0.068758 6 6 0 -0.026820 -0.602468 -0.418222 7 1 0 0.386573 -1.612418 -0.419248 8 1 0 -0.280575 -0.352821 -1.449680 9 6 0 -1.300256 -0.647949 0.417149 10 1 0 -1.053162 -0.905521 1.449575 11 6 0 -2.291407 -1.664828 -0.123955 12 1 0 -1.859501 -2.664442 -0.088214 13 1 0 -2.547305 -1.445984 -1.160384 14 1 0 -3.201719 -1.663535 0.475425 15 6 0 0.870159 1.783809 -0.336818 16 1 0 -0.013389 2.179708 0.157451 17 1 0 0.724108 1.864744 -1.413171 18 1 0 1.735695 2.382348 -0.053074 19 8 0 2.304231 -0.031982 -0.688089 20 8 0 2.721394 -1.235225 -0.445524 21 8 0 -1.903222 0.633062 0.604166 22 8 0 -2.286627 1.156874 -0.666461 23 1 0 -3.245267 1.087587 -0.619667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0690962 0.8470476 0.7371603 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 607.3066630189 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 = 607.2902573070 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002214 -0.000128 -0.000497 Ang= -0.26 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) = -537.186279312 A.U. after 14 cycles NFock= 14 Conv=0.67D-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 -0.000024495 0.000126321 -0.000041683 2 6 -0.000030066 0.000033535 0.000071724 3 1 0.000108380 -0.000007095 -0.000057119 4 1 -0.000095710 -0.000045370 -0.000034297 5 6 0.000258933 0.000030183 0.000026138 6 6 0.000043786 -0.000005722 -0.000042347 7 1 -0.000050691 0.000107554 0.000027552 8 1 0.000004068 -0.000051404 0.000101988 9 6 -0.000144620 -0.000126089 -0.000183059 10 1 -0.000037868 0.000021316 -0.000119358 11 6 -0.000044023 0.000000708 0.000007022 12 1 -0.000009863 0.000080399 0.000028033 13 1 0.000033063 0.000022146 0.000164169 14 1 0.000090607 -0.000001761 -0.000080330 15 6 -0.000035207 0.000122044 0.000051900 16 1 0.000101323 -0.000030066 -0.000082768 17 1 0.000014738 -0.000014067 0.000092694 18 1 -0.000085862 -0.000075468 -0.000023797 19 8 -0.000133170 -0.000112733 0.000151821 20 8 0.000012131 0.000037958 -0.000141414 21 8 -0.000062645 -0.000058391 0.000144496 22 8 -0.000316145 0.000011334 -0.000124720 23 1 0.000403337 -0.000065330 0.000063356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403337 RMS 0.000103674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394616 RMS 0.000084104 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= -7.36D-06 DEPred=-1.05D-05 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 6.0148D-01 1.4079D-01 Trust test= 6.98D-01 RLast= 4.69D-02 DXMaxT set to 3.58D-01 ITU= 1 -1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00383 0.00403 0.00408 0.00481 Eigenvalues --- 0.00663 0.00860 0.01309 0.03284 0.03783 Eigenvalues --- 0.04047 0.04714 0.04824 0.05557 0.05587 Eigenvalues --- 0.05676 0.05689 0.05757 0.05788 0.06396 Eigenvalues --- 0.07573 0.08248 0.08927 0.12643 0.15015 Eigenvalues --- 0.15850 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16033 0.16042 0.16128 0.17083 Eigenvalues --- 0.17841 0.19698 0.20639 0.22387 0.24237 Eigenvalues --- 0.27278 0.28837 0.29568 0.29588 0.30323 Eigenvalues --- 0.31315 0.33450 0.33938 0.34127 0.34140 Eigenvalues --- 0.34175 0.34200 0.34214 0.34235 0.34262 Eigenvalues --- 0.34356 0.34539 0.34847 0.36619 0.36947 Eigenvalues --- 0.42535 0.51657 0.57163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.49243720D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47265 0.21951 0.26416 0.04808 -0.00440 Iteration 1 RMS(Cart)= 0.00253388 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 -0.00013 -0.00022 -0.00005 -0.00026 2.05745 R2 2.05828 -0.00012 -0.00016 -0.00009 -0.00025 2.05803 R3 2.05882 -0.00011 -0.00023 -0.00002 -0.00025 2.05857 R4 2.86921 -0.00008 -0.00019 -0.00011 -0.00030 2.86891 R5 2.89020 0.00011 -0.00010 0.00026 0.00016 2.89036 R6 2.86554 -0.00001 0.00003 -0.00016 -0.00013 2.86541 R7 2.81252 -0.00009 0.00061 -0.00060 0.00001 2.81254 R8 2.06222 -0.00012 -0.00018 -0.00011 -0.00030 2.06192 R9 2.06199 -0.00011 -0.00017 -0.00008 -0.00025 2.06174 R10 2.87931 0.00003 -0.00001 -0.00002 -0.00004 2.87927 R11 2.06431 -0.00013 -0.00010 -0.00015 -0.00026 2.06405 R12 2.87165 -0.00016 -0.00007 -0.00033 -0.00040 2.87125 R13 2.69876 -0.00010 -0.00031 0.00017 -0.00014 2.69862 R14 2.05889 -0.00008 -0.00020 0.00000 -0.00020 2.05869 R15 2.05933 -0.00016 -0.00027 -0.00007 -0.00035 2.05899 R16 2.05965 -0.00012 -0.00024 -0.00002 -0.00026 2.05939 R17 2.05424 -0.00013 -0.00025 -0.00003 -0.00028 2.05396 R18 2.05834 -0.00009 -0.00018 -0.00004 -0.00022 2.05812 R19 2.05964 -0.00012 -0.00024 -0.00002 -0.00025 2.05938 R20 2.44984 -0.00005 -0.00080 0.00059 -0.00020 2.44964 R21 2.69634 0.00001 0.00006 0.00004 0.00010 2.69644 R22 1.81844 -0.00039 -0.00053 -0.00003 -0.00057 1.81788 A1 1.90546 0.00001 -0.00014 0.00025 0.00011 1.90557 A2 1.89661 0.00002 0.00010 0.00000 0.00010 1.89671 A3 1.94080 -0.00001 0.00016 -0.00022 -0.00005 1.94074 A4 1.88773 -0.00001 -0.00022 0.00007 -0.00015 1.88758 A5 1.91361 0.00001 0.00003 0.00005 0.00008 1.91368 A6 1.91875 -0.00002 0.00006 -0.00015 -0.00009 1.91866 A7 1.98302 0.00005 0.00008 0.00031 0.00039 1.98341 A8 1.95588 -0.00010 -0.00002 -0.00024 -0.00026 1.95562 A9 1.88164 0.00007 0.00006 -0.00003 0.00003 1.88167 A10 1.98504 0.00007 0.00033 -0.00016 0.00016 1.98521 A11 1.85530 -0.00011 -0.00040 0.00019 -0.00021 1.85509 A12 1.78569 0.00001 -0.00011 -0.00008 -0.00018 1.78551 A13 1.87088 -0.00010 -0.00040 0.00000 -0.00040 1.87048 A14 1.90524 -0.00006 0.00005 0.00005 0.00011 1.90535 A15 2.03423 0.00031 0.00104 -0.00004 0.00100 2.03523 A16 1.87439 0.00005 -0.00022 0.00009 -0.00013 1.87426 A17 1.86449 -0.00010 -0.00051 0.00007 -0.00044 1.86405 A18 1.90788 -0.00011 -0.00007 -0.00016 -0.00023 1.90765 A19 1.91363 -0.00002 -0.00026 0.00009 -0.00017 1.91347 A20 1.94967 0.00004 0.00012 0.00009 0.00020 1.94987 A21 1.98002 0.00005 0.00028 0.00009 0.00036 1.98038 A22 1.90317 -0.00001 -0.00018 -0.00011 -0.00030 1.90287 A23 1.75507 0.00001 -0.00007 0.00003 -0.00005 1.75503 A24 1.95141 -0.00007 0.00007 -0.00018 -0.00012 1.95129 A25 1.92166 -0.00003 0.00002 -0.00012 -0.00010 1.92156 A26 1.93632 -0.00006 -0.00012 -0.00015 -0.00027 1.93605 A27 1.92639 0.00003 0.00002 0.00007 0.00009 1.92648 A28 1.88445 0.00006 0.00024 0.00006 0.00030 1.88475 A29 1.89035 0.00001 0.00001 0.00006 0.00007 1.89042 A30 1.90356 0.00000 -0.00016 0.00009 -0.00007 1.90349 A31 1.91421 0.00004 0.00043 -0.00021 0.00022 1.91442 A32 1.93208 -0.00002 -0.00005 -0.00008 -0.00013 1.93195 A33 1.92390 -0.00003 -0.00007 -0.00003 -0.00010 1.92381 A34 1.88943 -0.00001 -0.00008 0.00006 -0.00002 1.88940 A35 1.90402 0.00000 -0.00022 0.00024 0.00002 1.90404 A36 1.89963 0.00001 -0.00002 0.00004 0.00002 1.89965 A37 1.98288 0.00025 0.00097 -0.00017 0.00081 1.98369 A38 1.90301 -0.00022 -0.00007 -0.00029 -0.00036 1.90264 A39 1.77007 -0.00021 -0.00008 -0.00067 -0.00074 1.76932 D1 0.86188 -0.00003 -0.00041 -0.00071 -0.00112 0.86076 D2 -3.14128 0.00001 0.00011 -0.00089 -0.00078 3.14113 D3 -1.18943 0.00002 0.00001 -0.00112 -0.00111 -1.19055 D4 -1.24699 -0.00005 -0.00036 -0.00092 -0.00128 -1.24827 D5 1.03304 -0.00001 0.00016 -0.00109 -0.00093 1.03210 D6 2.98488 0.00000 0.00006 -0.00132 -0.00127 2.98361 D7 2.96308 -0.00003 -0.00014 -0.00095 -0.00109 2.96199 D8 -1.04008 0.00001 0.00037 -0.00112 -0.00075 -1.04082 D9 0.91177 0.00002 0.00027 -0.00135 -0.00108 0.91069 D10 -1.24644 -0.00004 -0.00007 0.00077 0.00070 -1.24574 D11 3.01167 -0.00001 0.00038 0.00063 0.00101 3.01268 D12 0.84035 -0.00004 -0.00036 0.00083 0.00047 0.84081 D13 2.77128 0.00000 -0.00042 0.00098 0.00056 2.77185 D14 0.74621 0.00003 0.00003 0.00084 0.00087 0.74708 D15 -1.42511 -0.00001 -0.00071 0.00104 0.00033 -1.42478 D16 0.82009 0.00001 -0.00021 0.00103 0.00082 0.82092 D17 -1.20498 0.00004 0.00024 0.00090 0.00114 -1.20385 D18 2.90688 0.00001 -0.00051 0.00110 0.00059 2.90747 D19 -1.13090 0.00000 -0.00045 -0.00040 -0.00086 -1.13175 D20 3.06852 -0.00001 -0.00059 -0.00029 -0.00088 3.06764 D21 0.96581 0.00001 -0.00050 -0.00026 -0.00076 0.96505 D22 1.14809 0.00004 -0.00007 -0.00033 -0.00040 1.14770 D23 -0.93567 0.00003 -0.00020 -0.00022 -0.00042 -0.93609 D24 -3.03839 0.00005 -0.00011 -0.00019 -0.00030 -3.03869 D25 3.14113 -0.00005 -0.00046 -0.00022 -0.00068 3.14045 D26 1.05736 -0.00005 -0.00060 -0.00010 -0.00070 1.05666 D27 -1.04535 -0.00004 -0.00050 -0.00008 -0.00058 -1.04593 D28 1.02207 0.00011 0.00570 0.00076 0.00646 1.02853 D29 -1.11014 0.00006 0.00581 0.00030 0.00610 -1.10404 D30 3.08664 0.00003 0.00566 0.00043 0.00609 3.09273 D31 -0.97958 0.00002 -0.00002 0.00031 0.00029 -0.97928 D32 -3.09137 0.00002 0.00031 0.00033 0.00065 -3.09072 D33 0.96687 0.00004 -0.00011 0.00044 0.00033 0.96720 D34 1.11065 0.00001 -0.00026 0.00033 0.00007 1.11072 D35 -1.00115 0.00002 0.00007 0.00036 0.00043 -1.00072 D36 3.05709 0.00003 -0.00035 0.00047 0.00012 3.05720 D37 3.13363 -0.00004 -0.00082 0.00040 -0.00042 3.13321 D38 1.02184 -0.00004 -0.00049 0.00043 -0.00007 1.02177 D39 -1.20311 -0.00002 -0.00092 0.00053 -0.00038 -1.20349 D40 1.07760 -0.00002 -0.00045 -0.00007 -0.00052 1.07708 D41 -1.00744 -0.00003 -0.00068 0.00003 -0.00065 -1.00809 D42 -3.11952 -0.00001 -0.00041 -0.00003 -0.00044 -3.11996 D43 -1.04027 -0.00001 -0.00007 -0.00016 -0.00024 -1.04051 D44 -3.12531 -0.00002 -0.00031 -0.00006 -0.00037 -3.12568 D45 1.04580 0.00000 -0.00004 -0.00012 -0.00016 1.04564 D46 -2.96533 0.00003 0.00008 -0.00004 0.00005 -2.96529 D47 1.23282 0.00002 -0.00015 0.00007 -0.00009 1.23273 D48 -0.87926 0.00003 0.00012 0.00001 0.00012 -0.87914 D49 1.08572 0.00001 -0.00032 0.00027 -0.00005 1.08567 D50 3.12728 0.00001 -0.00054 0.00042 -0.00012 3.12716 D51 -1.13832 -0.00003 -0.00077 0.00023 -0.00054 -1.13886 D52 1.89803 -0.00009 -0.00768 -0.00134 -0.00902 1.88901 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.016250 0.001800 NO RMS Displacement 0.002533 0.001200 NO Predicted change in Energy=-2.030486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.544018 -0.855240 1.821124 2 6 0 1.398648 0.190012 1.553359 3 1 0 0.582988 0.601203 2.146386 4 1 0 2.306152 0.741650 1.795867 5 6 0 1.081437 0.339252 0.076227 6 6 0 -0.026919 -0.595613 -0.410588 7 1 0 0.385057 -1.605923 -0.420431 8 1 0 -0.285956 -0.339118 -1.438909 9 6 0 -1.296098 -0.645676 0.430940 10 1 0 -1.043830 -0.910516 1.460126 11 6 0 -2.290797 -1.658077 -0.111451 12 1 0 -1.859317 -2.658046 -0.084890 13 1 0 -2.552214 -1.431745 -1.144697 14 1 0 -3.197700 -1.660304 0.492823 15 6 0 0.874483 1.788746 -0.317904 16 1 0 -0.005483 2.182635 0.183975 17 1 0 0.722537 1.877381 -1.392714 18 1 0 1.742526 2.383757 -0.034917 19 8 0 2.303144 -0.026672 -0.691013 20 8 0 2.716526 -1.234457 -0.465741 21 8 0 -1.897282 0.634270 0.630032 22 8 0 -2.286677 1.166828 -0.635186 23 1 0 -3.244342 1.089709 -0.586879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088753 0.000000 3 H 1.774994 1.089064 0.000000 4 H 1.769617 1.089348 1.764054 0.000000 5 C 2.164592 1.518161 2.145374 2.149190 0.000000 6 C 2.741494 2.550791 2.888334 3.478497 1.529514 7 H 2.632733 2.854575 3.391038 3.756819 2.124929 8 H 3.773990 3.474411 3.807047 4.283791 2.150718 9 C 3.169036 3.036421 2.833448 4.094375 2.597802 10 H 2.613490 2.680588 2.324389 3.750301 2.827341 11 C 4.368661 4.449610 4.296605 5.525260 3.923839 12 H 4.297172 4.627054 4.643937 5.696167 4.202117 13 H 5.089948 5.051624 4.979317 6.080649 4.222618 14 H 4.989629 5.067033 4.705559 6.144892 4.741602 15 C 3.466176 2.516410 2.750992 2.759368 1.516311 16 H 3.782842 2.795951 2.588104 3.165169 2.142677 17 H 4.297767 3.461746 3.764749 3.736947 2.156951 18 H 3.738369 2.730090 3.046328 2.523086 2.151602 19 O 2.752022 2.429459 3.376981 2.602864 1.488330 20 O 2.597755 2.800479 3.839902 3.031218 2.333197 21 O 3.934448 3.451528 2.907260 4.363434 3.044092 22 O 4.979603 4.396080 4.036342 5.213912 3.540506 23 H 5.701728 5.191091 4.728407 6.050340 4.440186 6 7 8 9 10 6 C 0.000000 7 H 1.091123 0.000000 8 H 1.091024 1.758508 0.000000 9 C 1.523644 2.114992 2.147253 0.000000 10 H 2.152404 2.462073 3.050454 1.092247 0.000000 11 C 2.518623 2.694139 2.742478 1.519399 2.140941 12 H 2.778019 2.501352 3.112275 2.152424 2.471023 13 H 2.759556 3.030258 2.533045 2.162953 3.054833 14 H 3.464617 3.697721 3.735689 2.156245 2.477300 15 C 2.550741 3.431301 2.670407 3.346430 3.758634 16 H 2.841236 3.856294 3.011919 3.118657 3.503471 17 H 2.764408 3.632167 2.435582 3.710312 4.362467 18 H 3.485500 4.231890 3.674233 4.315984 4.566308 19 O 2.414855 2.499261 2.713008 3.820534 4.075636 20 O 2.817385 2.361311 3.280791 4.153535 4.237237 21 O 2.468554 3.366157 2.797208 1.428048 1.950333 22 O 2.874569 3.856479 2.629967 2.324444 3.201619 23 H 3.636371 4.524011 3.394046 2.800566 3.610178 11 12 13 14 15 11 C 0.000000 12 H 1.089412 0.000000 13 H 1.089570 1.762701 0.000000 14 H 1.089782 1.766497 1.774926 0.000000 15 C 4.684252 5.225123 4.774662 5.397768 0.000000 16 H 4.478952 5.190489 4.616811 5.005379 1.086909 17 H 4.818847 5.380192 4.662169 5.607024 1.089110 18 H 5.710515 6.196414 5.851022 6.406151 1.089779 19 O 4.909346 4.961612 5.074895 5.859139 2.340090 20 O 5.037684 4.807285 5.315969 6.006518 3.543266 21 O 2.441210 3.369258 2.801253 2.641020 3.148663 22 O 2.873048 3.887817 2.661332 3.177270 3.237342 23 H 2.947136 4.026904 2.673561 2.954743 4.186373 16 17 18 19 20 16 H 0.000000 17 H 1.763275 0.000000 18 H 1.773104 1.772120 0.000000 19 O 3.313065 2.572182 2.560259 0.000000 20 O 4.416784 3.810356 3.771706 1.296294 0.000000 21 O 2.485016 3.535573 4.092806 4.452592 5.097066 22 O 2.628067 3.183410 4.251554 4.742786 5.552200 23 H 3.504127 4.123824 5.181512 5.659660 6.399091 21 22 23 21 O 0.000000 22 O 1.426893 0.000000 23 H 1.871595 0.961979 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 1.530924 -0.841121 1.827670 2 6 0 1.386223 0.201640 1.550009 3 1 0 0.566564 0.617127 2.134466 4 1 0 2.291711 0.756242 1.793293 5 6 0 1.077925 0.337821 0.069732 6 6 0 -0.026558 -0.602299 -0.415765 7 1 0 0.386412 -1.612251 -0.414368 8 1 0 -0.279531 -0.354939 -1.447827 9 6 0 -1.300818 -0.646351 0.418386 10 1 0 -1.054611 -0.902055 1.451343 11 6 0 -2.291235 -1.664372 -0.121319 12 1 0 -1.858993 -2.663649 -0.083490 13 1 0 -2.546530 -1.447217 -1.158060 14 1 0 -3.201818 -1.662279 0.477393 15 6 0 0.872039 1.783656 -0.338154 16 1 0 -0.011351 2.180994 0.154915 17 1 0 0.726595 1.862868 -1.414598 18 1 0 1.737777 2.381941 -0.055010 19 8 0 2.304648 -0.033505 -0.686835 20 8 0 2.717768 -1.238895 -0.448623 21 8 0 -1.904402 0.634672 0.602743 22 8 0 -2.286538 1.155914 -0.669383 23 1 0 -3.244409 1.078272 -0.626270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0676663 0.8470456 0.7371796 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 607.2858582558 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 = 607.2694506246 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000722 -0.000027 0.000185 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186281313 A.U. after 14 cycles NFock= 14 Conv=0.23D-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 -0.000002889 0.000018708 -0.000000241 2 6 -0.000021174 -0.000012691 0.000020776 3 1 0.000013064 -0.000007208 -0.000008536 4 1 -0.000019862 -0.000008751 -0.000012975 5 6 0.000111004 -0.000037744 -0.000068007 6 6 -0.000006433 0.000005763 0.000007521 7 1 -0.000003971 0.000021469 0.000006014 8 1 0.000010601 0.000001646 0.000019521 9 6 0.000023230 -0.000034950 -0.000002294 10 1 0.000006242 0.000003892 -0.000005626 11 6 -0.000006447 -0.000004153 -0.000001784 12 1 -0.000007079 0.000016301 0.000001070 13 1 0.000005538 -0.000006780 0.000022256 14 1 0.000021145 -0.000003367 -0.000013979 15 6 -0.000024919 0.000052101 0.000005057 16 1 0.000012727 -0.000007107 -0.000016622 17 1 0.000002025 0.000000955 0.000017903 18 1 -0.000020012 -0.000014397 -0.000005942 19 8 -0.000087492 0.000008149 0.000047492 20 8 0.000005011 -0.000001591 -0.000002056 21 8 0.000013878 -0.000011694 0.000010160 22 8 -0.000092943 0.000003926 0.000003519 23 1 0.000068756 0.000017524 -0.000023228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111004 RMS 0.000028182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092498 RMS 0.000016268 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= -2.00D-06 DEPred=-2.03D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 6.0148D-01 4.4945D-02 Trust test= 9.86D-01 RLast= 1.50D-02 DXMaxT set to 3.58D-01 ITU= 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00383 0.00398 0.00411 0.00486 Eigenvalues --- 0.00679 0.00874 0.01290 0.03287 0.03755 Eigenvalues --- 0.04062 0.04733 0.04856 0.05549 0.05588 Eigenvalues --- 0.05676 0.05689 0.05757 0.05785 0.06531 Eigenvalues --- 0.07577 0.08211 0.08954 0.12685 0.15683 Eigenvalues --- 0.15978 0.15983 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16034 0.16113 0.16289 0.17258 Eigenvalues --- 0.17797 0.19815 0.20760 0.21955 0.25228 Eigenvalues --- 0.26889 0.29017 0.29552 0.29714 0.30752 Eigenvalues --- 0.31390 0.33693 0.33914 0.34075 0.34135 Eigenvalues --- 0.34169 0.34203 0.34213 0.34233 0.34262 Eigenvalues --- 0.34364 0.34574 0.34953 0.35737 0.36682 Eigenvalues --- 0.42518 0.51836 0.57171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.92806339D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84556 0.06670 0.03620 0.03842 0.01311 Iteration 1 RMS(Cart)= 0.00064328 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 -0.00002 0.00000 -0.00005 -0.00005 2.05739 R2 2.05803 -0.00002 0.00000 -0.00006 -0.00006 2.05797 R3 2.05857 -0.00002 -0.00001 -0.00006 -0.00007 2.05850 R4 2.86891 -0.00001 0.00000 -0.00002 -0.00002 2.86889 R5 2.89036 -0.00004 -0.00005 -0.00005 -0.00009 2.89027 R6 2.86541 0.00003 0.00001 0.00008 0.00009 2.86550 R7 2.81254 -0.00009 0.00009 -0.00040 -0.00031 2.81222 R8 2.06192 -0.00002 0.00001 -0.00008 -0.00007 2.06185 R9 2.06174 -0.00002 0.00000 -0.00006 -0.00006 2.06167 R10 2.87927 -0.00003 -0.00001 -0.00007 -0.00008 2.87919 R11 2.06405 0.00000 0.00001 -0.00005 -0.00003 2.06402 R12 2.87125 -0.00001 0.00004 -0.00010 -0.00006 2.87119 R13 2.69862 0.00002 -0.00003 0.00005 0.00001 2.69863 R14 2.05869 -0.00002 -0.00001 -0.00004 -0.00006 2.05863 R15 2.05899 -0.00002 0.00000 -0.00007 -0.00007 2.05892 R16 2.05939 -0.00002 -0.00001 -0.00006 -0.00007 2.05932 R17 2.05396 -0.00002 -0.00001 -0.00006 -0.00007 2.05389 R18 2.05812 -0.00002 0.00000 -0.00005 -0.00005 2.05806 R19 2.05938 -0.00002 -0.00001 -0.00006 -0.00007 2.05931 R20 2.44964 0.00000 -0.00012 0.00013 0.00000 2.44964 R21 2.69644 0.00003 -0.00002 0.00004 0.00001 2.69645 R22 1.81788 -0.00007 -0.00002 -0.00012 -0.00014 1.81773 A1 1.90557 0.00000 -0.00004 0.00004 0.00001 1.90558 A2 1.89671 0.00000 0.00000 0.00001 0.00001 1.89672 A3 1.94074 0.00001 0.00003 0.00001 0.00004 1.94078 A4 1.88758 0.00000 -0.00002 0.00002 0.00001 1.88759 A5 1.91368 0.00000 -0.00001 0.00003 0.00002 1.91370 A6 1.91866 -0.00001 0.00002 -0.00011 -0.00009 1.91857 A7 1.98341 -0.00002 -0.00004 -0.00012 -0.00016 1.98325 A8 1.95562 0.00000 0.00003 -0.00005 -0.00002 1.95559 A9 1.88167 0.00001 0.00001 0.00010 0.00011 1.88178 A10 1.98521 0.00000 0.00003 -0.00008 -0.00005 1.98515 A11 1.85509 0.00000 -0.00003 0.00004 0.00001 1.85510 A12 1.78551 0.00001 0.00001 0.00016 0.00017 1.78568 A13 1.87048 0.00000 -0.00001 -0.00005 -0.00006 1.87042 A14 1.90535 0.00000 -0.00001 -0.00001 -0.00001 1.90533 A15 2.03523 -0.00001 0.00003 -0.00004 -0.00001 2.03522 A16 1.87426 0.00000 -0.00002 0.00007 0.00005 1.87431 A17 1.86405 0.00000 -0.00002 -0.00003 -0.00005 1.86400 A18 1.90765 0.00001 0.00001 0.00007 0.00008 1.90774 A19 1.91347 0.00000 -0.00003 -0.00002 -0.00004 1.91342 A20 1.94987 0.00001 -0.00001 0.00006 0.00005 1.94992 A21 1.98038 -0.00001 0.00000 -0.00002 -0.00002 1.98036 A22 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A23 1.75503 0.00000 0.00000 -0.00003 -0.00003 1.75500 A24 1.95129 0.00000 0.00003 -0.00001 0.00003 1.95132 A25 1.92156 0.00000 0.00002 -0.00002 0.00000 1.92156 A26 1.93605 0.00000 0.00002 -0.00002 0.00000 1.93605 A27 1.92648 0.00000 -0.00001 0.00002 0.00001 1.92649 A28 1.88475 0.00000 0.00000 0.00002 0.00002 1.88476 A29 1.89042 0.00000 -0.00001 -0.00001 -0.00001 1.89040 A30 1.90349 0.00000 -0.00001 0.00001 -0.00001 1.90348 A31 1.91442 0.00001 0.00004 0.00000 0.00004 1.91446 A32 1.93195 0.00000 0.00001 -0.00002 -0.00001 1.93194 A33 1.92381 0.00000 0.00000 -0.00003 -0.00002 1.92378 A34 1.88940 0.00000 -0.00001 -0.00002 -0.00003 1.88937 A35 1.90404 0.00000 -0.00004 0.00007 0.00003 1.90407 A36 1.89965 0.00000 0.00000 -0.00001 -0.00001 1.89964 A37 1.98369 0.00001 0.00006 0.00003 0.00009 1.98377 A38 1.90264 0.00004 0.00008 0.00003 0.00010 1.90274 A39 1.76932 0.00004 0.00012 0.00008 0.00020 1.76952 D1 0.86076 0.00000 0.00010 -0.00017 -0.00007 0.86069 D2 3.14113 -0.00001 0.00013 -0.00044 -0.00031 3.14082 D3 -1.19055 0.00001 0.00016 -0.00022 -0.00006 -1.19061 D4 -1.24827 0.00000 0.00013 -0.00025 -0.00012 -1.24839 D5 1.03210 -0.00001 0.00016 -0.00052 -0.00036 1.03174 D6 2.98361 0.00001 0.00019 -0.00030 -0.00011 2.98350 D7 2.96199 0.00000 0.00014 -0.00023 -0.00009 2.96191 D8 -1.04082 -0.00001 0.00017 -0.00050 -0.00033 -1.04115 D9 0.91069 0.00001 0.00020 -0.00028 -0.00008 0.91061 D10 -1.24574 0.00000 0.00001 -0.00081 -0.00079 -1.24653 D11 3.01268 0.00000 0.00004 -0.00085 -0.00081 3.01187 D12 0.84081 -0.00001 0.00000 -0.00091 -0.00091 0.83991 D13 2.77185 0.00000 -0.00002 -0.00054 -0.00056 2.77129 D14 0.74708 0.00000 0.00001 -0.00059 -0.00058 0.74650 D15 -1.42478 0.00000 -0.00003 -0.00065 -0.00067 -1.42546 D16 0.82092 0.00000 -0.00002 -0.00072 -0.00074 0.82017 D17 -1.20385 0.00000 0.00001 -0.00077 -0.00076 -1.20461 D18 2.90747 -0.00001 -0.00003 -0.00083 -0.00086 2.90661 D19 -1.13175 0.00001 0.00002 -0.00018 -0.00015 -1.13191 D20 3.06764 0.00001 0.00000 -0.00014 -0.00014 3.06750 D21 0.96505 0.00001 0.00000 -0.00010 -0.00010 0.96494 D22 1.14770 -0.00001 0.00002 -0.00047 -0.00045 1.14725 D23 -0.93609 -0.00001 0.00000 -0.00044 -0.00044 -0.93653 D24 -3.03869 -0.00001 0.00000 -0.00040 -0.00040 -3.03909 D25 3.14045 -0.00001 0.00000 -0.00036 -0.00037 3.14009 D26 1.05666 -0.00001 -0.00002 -0.00033 -0.00035 1.05631 D27 -1.04593 0.00000 -0.00003 -0.00029 -0.00032 -1.04625 D28 1.02853 -0.00001 0.00010 -0.00019 -0.00009 1.02844 D29 -1.10404 0.00001 0.00016 -0.00013 0.00003 -1.10401 D30 3.09273 0.00000 0.00014 -0.00013 0.00001 3.09274 D31 -0.97928 0.00000 -0.00014 0.00012 -0.00002 -0.97930 D32 -3.09072 0.00000 -0.00012 0.00009 -0.00002 -3.09075 D33 0.96720 0.00000 -0.00015 0.00006 -0.00009 0.96711 D34 1.11072 0.00000 -0.00014 0.00000 -0.00014 1.11058 D35 -1.00072 0.00000 -0.00012 -0.00002 -0.00014 -1.00086 D36 3.05720 -0.00001 -0.00016 -0.00005 -0.00021 3.05700 D37 3.13321 0.00001 -0.00017 0.00010 -0.00007 3.13314 D38 1.02177 0.00000 -0.00014 0.00007 -0.00007 1.02170 D39 -1.20349 0.00000 -0.00018 0.00005 -0.00013 -1.20363 D40 1.07708 0.00000 0.00000 0.00002 0.00002 1.07710 D41 -1.00809 0.00000 -0.00002 0.00002 0.00001 -1.00808 D42 -3.11996 0.00000 -0.00001 0.00002 0.00001 -3.11995 D43 -1.04051 0.00000 0.00004 0.00001 0.00005 -1.04046 D44 -3.12568 0.00000 0.00002 0.00001 0.00003 -3.12565 D45 1.04564 0.00000 0.00003 0.00000 0.00003 1.04567 D46 -2.96529 0.00000 0.00002 0.00005 0.00006 -2.96522 D47 1.23273 0.00000 0.00000 0.00004 0.00005 1.23278 D48 -0.87914 0.00000 0.00001 0.00004 0.00005 -0.87909 D49 1.08567 0.00000 -0.00005 -0.00037 -0.00042 1.08525 D50 3.12716 -0.00001 -0.00008 -0.00042 -0.00050 3.12666 D51 -1.13886 -0.00001 -0.00007 -0.00043 -0.00050 -1.13936 D52 1.88901 0.00001 0.00029 0.00022 0.00051 1.88952 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002020 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-7.676343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.542971 -0.854976 1.821372 2 6 0 1.397991 0.190224 1.553305 3 1 0 0.582258 0.601782 2.145920 4 1 0 2.305534 0.741656 1.795971 5 6 0 1.081425 0.339259 0.076023 6 6 0 -0.026904 -0.595529 -0.410841 7 1 0 0.385193 -1.605747 -0.421022 8 1 0 -0.286146 -0.338749 -1.439005 9 6 0 -1.295826 -0.646040 0.430972 10 1 0 -1.043222 -0.911243 1.459965 11 6 0 -2.290594 -1.658295 -0.111482 12 1 0 -1.859052 -2.658217 -0.085388 13 1 0 -2.552316 -1.431618 -1.144535 14 1 0 -3.197295 -1.660806 0.493024 15 6 0 0.874599 1.788749 -0.318369 16 1 0 -0.005652 2.182648 0.182926 17 1 0 0.723265 1.877268 -1.393245 18 1 0 1.742438 2.383792 -0.034973 19 8 0 2.303158 -0.026999 -0.690697 20 8 0 2.716365 -1.234785 -0.465106 21 8 0 -1.897025 0.633797 0.630766 22 8 0 -2.286314 1.167248 -0.634118 23 1 0 -3.243950 1.090635 -0.585926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088724 0.000000 3 H 1.774949 1.089033 0.000000 4 H 1.769570 1.089311 1.764003 0.000000 5 C 2.164593 1.518152 2.145358 2.149089 0.000000 6 C 2.741277 2.550609 2.888194 3.478269 1.529464 7 H 2.632953 2.854687 3.391344 3.756736 2.124816 8 H 3.773886 3.474197 3.806627 4.283590 2.150641 9 C 3.167907 3.035723 2.832897 4.093740 2.597715 10 H 2.611929 2.679825 2.324213 3.749552 2.827221 11 C 4.367775 4.449066 4.296172 5.524720 3.923760 12 H 4.296646 4.626797 4.643956 5.695825 4.202062 13 H 5.089253 5.051102 4.978691 6.080164 4.222540 14 H 4.988385 5.066276 4.704932 6.144153 4.741476 15 C 3.466193 2.516423 2.750831 2.759422 1.516359 16 H 3.782843 2.796052 2.588073 3.165431 2.142721 17 H 4.297772 3.461724 3.764630 3.736883 2.156966 18 H 3.738372 2.730021 3.045960 2.523102 2.151599 19 O 2.752076 2.429415 3.376871 2.602759 1.488165 20 O 2.597901 2.800489 3.839902 3.031100 2.333123 21 O 3.932881 3.450357 2.905780 4.362434 3.043954 22 O 4.978176 4.394712 4.034485 5.212631 3.539991 23 H 5.700447 5.189861 4.726714 6.049131 4.439776 6 7 8 9 10 6 C 0.000000 7 H 1.091086 0.000000 8 H 1.090991 1.758485 0.000000 9 C 1.523601 2.114889 2.147252 0.000000 10 H 2.152323 2.461873 3.050400 1.092231 0.000000 11 C 2.518606 2.694144 2.742504 1.519368 2.140904 12 H 2.778015 2.501395 3.112273 2.152373 2.470953 13 H 2.759539 3.030305 2.533101 2.162897 3.054763 14 H 3.464558 3.697665 3.735687 2.156197 2.477266 15 C 2.550694 3.431131 2.670094 3.346708 3.759051 16 H 2.841000 3.856093 3.011109 3.118902 3.504218 17 H 2.764525 3.631929 2.435516 3.711008 4.363150 18 H 3.485428 4.231734 3.674057 4.316021 4.566399 19 O 2.414692 2.498752 2.713235 3.820214 4.074984 20 O 2.817289 2.360915 3.281224 4.152980 4.236162 21 O 2.468510 3.366056 2.797272 1.428055 1.950307 22 O 2.874399 3.856405 2.629932 2.324542 3.201654 23 H 3.636370 4.524196 3.394037 2.800948 3.610594 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.089532 1.762656 0.000000 14 H 1.089743 1.766433 1.774859 0.000000 15 C 4.684374 5.225192 4.774626 5.397972 0.000000 16 H 4.478892 5.190478 4.616337 5.005485 1.086874 17 H 4.819385 5.380472 4.662619 5.607742 1.089081 18 H 5.710488 6.196381 5.850931 6.406131 1.089741 19 O 4.909091 4.961220 5.074894 5.858797 2.340160 20 O 5.037265 4.806743 5.315954 6.005903 3.543359 21 O 2.441212 3.369225 2.801257 2.640999 3.149075 22 O 2.873475 3.888167 2.661839 3.177770 3.236871 23 H 2.947983 4.027701 2.674352 2.955797 4.185856 16 17 18 19 20 16 H 0.000000 17 H 1.763205 0.000000 18 H 1.773065 1.772057 0.000000 19 O 3.313059 2.572133 2.560526 0.000000 20 O 4.416806 3.810350 3.771956 1.296295 0.000000 21 O 2.485315 3.536773 4.092846 4.452466 5.096656 22 O 2.626788 3.184018 4.250859 4.742645 5.552038 23 H 3.502884 4.124239 5.180721 5.659548 6.399025 21 22 23 21 O 0.000000 22 O 1.426901 0.000000 23 H 1.871696 0.961903 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 1.529626 -0.840730 1.827932 2 6 0 1.385332 0.201969 1.549942 3 1 0 0.565521 0.617812 2.133876 4 1 0 2.290817 0.756387 1.793493 5 6 0 1.077864 0.337923 0.069481 6 6 0 -0.026514 -0.602146 -0.416195 7 1 0 0.386598 -1.612000 -0.415073 8 1 0 -0.279568 -0.354515 -1.448137 9 6 0 -1.300623 -0.646658 0.418088 10 1 0 -1.054203 -0.902711 1.450891 11 6 0 -2.291020 -1.664557 -0.121795 12 1 0 -1.858701 -2.663783 -0.084368 13 1 0 -2.546496 -1.447072 -1.158382 14 1 0 -3.201478 -1.662756 0.477039 15 6 0 0.872131 1.783745 -0.338707 16 1 0 -0.011610 2.181076 0.153662 17 1 0 0.727433 1.862826 -1.415232 18 1 0 1.737617 2.382084 -0.055053 19 8 0 2.304711 -0.033716 -0.686406 20 8 0 2.717646 -1.239094 -0.447810 21 8 0 -1.904273 0.634254 0.603058 22 8 0 -2.286156 1.156370 -0.668794 23 1 0 -3.244001 1.079216 -0.625919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0675343 0.8472254 0.7372512 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 607.3059175607 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 = 607.2895095830 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000050 0.000002 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186281385 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000002089 0.000000619 0.000002019 2 6 -0.000002017 0.000002616 0.000011534 3 1 -0.000000295 0.000000654 -0.000001316 4 1 0.000002932 0.000001323 0.000000654 5 6 0.000049127 -0.000024712 -0.000024628 6 6 -0.000019762 0.000002255 0.000001404 7 1 0.000002146 -0.000002369 0.000001517 8 1 -0.000000763 -0.000001329 -0.000000194 9 6 0.000008185 -0.000016687 -0.000011731 10 1 0.000003421 0.000002633 0.000003318 11 6 -0.000000215 0.000003657 0.000000262 12 1 0.000001990 -0.000002364 -0.000001224 13 1 -0.000001428 -0.000000892 -0.000003802 14 1 0.000001707 -0.000001613 -0.000000091 15 6 -0.000001189 0.000009299 0.000004509 16 1 -0.000002036 -0.000004052 -0.000000300 17 1 0.000001041 -0.000000785 -0.000003039 18 1 -0.000001408 0.000002742 0.000000687 19 8 -0.000032360 0.000032132 0.000010611 20 8 -0.000001696 -0.000004533 0.000006105 21 8 -0.000003577 0.000005602 0.000017210 22 8 -0.000002870 -0.000001004 -0.000017476 23 1 -0.000003022 -0.000003191 0.000003971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049127 RMS 0.000010674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043115 RMS 0.000005774 Search for a local minimum. Step number 9 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 9 DE= -7.20D-08 DEPred=-7.68D-08 R= 9.37D-01 Trust test= 9.37D-01 RLast= 2.80D-03 DXMaxT set to 3.58D-01 ITU= 0 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00377 0.00385 0.00407 0.00489 Eigenvalues --- 0.00682 0.00872 0.01412 0.03131 0.03765 Eigenvalues --- 0.04065 0.04727 0.04834 0.05549 0.05581 Eigenvalues --- 0.05674 0.05689 0.05749 0.05786 0.06783 Eigenvalues --- 0.07562 0.08326 0.08975 0.12733 0.15363 Eigenvalues --- 0.15943 0.15972 0.16000 0.16001 0.16003 Eigenvalues --- 0.16021 0.16081 0.16134 0.16312 0.17517 Eigenvalues --- 0.18049 0.19774 0.20382 0.21090 0.24832 Eigenvalues --- 0.27436 0.27941 0.29526 0.30001 0.30347 Eigenvalues --- 0.31528 0.33665 0.34037 0.34068 0.34137 Eigenvalues --- 0.34176 0.34204 0.34216 0.34250 0.34299 Eigenvalues --- 0.34375 0.34589 0.35648 0.35824 0.37267 Eigenvalues --- 0.42321 0.51874 0.56585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00577 0.04560 -0.01678 -0.01318 -0.02141 Iteration 1 RMS(Cart)= 0.00024801 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00000 0.00000 0.00000 -0.00001 2.05738 R2 2.05797 0.00000 -0.00001 -0.00001 -0.00002 2.05796 R3 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 R4 2.86889 0.00001 -0.00001 0.00006 0.00005 2.86894 R5 2.89027 0.00002 0.00001 0.00004 0.00006 2.89033 R6 2.86550 0.00000 -0.00001 0.00005 0.00004 2.86554 R7 2.81222 -0.00004 -0.00005 -0.00019 -0.00024 2.81198 R8 2.06185 0.00000 -0.00001 0.00000 -0.00001 2.06185 R9 2.06167 0.00000 -0.00001 -0.00001 -0.00001 2.06166 R10 2.87919 0.00000 0.00000 -0.00002 -0.00003 2.87916 R11 2.06402 0.00000 -0.00001 0.00001 0.00000 2.06402 R12 2.87119 0.00000 -0.00002 0.00001 -0.00001 2.87118 R13 2.69863 0.00001 0.00001 0.00002 0.00003 2.69866 R14 2.05863 0.00000 0.00000 0.00000 -0.00001 2.05863 R15 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R16 2.05932 0.00000 0.00000 -0.00001 -0.00001 2.05930 R17 2.05389 0.00000 0.00000 -0.00002 -0.00002 2.05388 R18 2.05806 0.00000 0.00000 0.00000 0.00000 2.05806 R19 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05930 R20 2.44964 0.00001 0.00003 0.00000 0.00003 2.44967 R21 2.69645 0.00001 -0.00001 0.00004 0.00003 2.69648 R22 1.81773 0.00000 0.00000 -0.00002 -0.00002 1.81771 A1 1.90558 0.00000 0.00002 0.00000 0.00001 1.90559 A2 1.89672 0.00000 0.00000 -0.00002 -0.00002 1.89670 A3 1.94078 0.00000 -0.00001 0.00004 0.00003 1.94082 A4 1.88759 0.00000 0.00001 0.00000 0.00001 1.88760 A5 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A6 1.91857 0.00000 -0.00001 -0.00002 -0.00003 1.91854 A7 1.98325 0.00000 0.00002 -0.00003 -0.00001 1.98324 A8 1.95559 0.00000 -0.00002 -0.00003 -0.00005 1.95554 A9 1.88178 0.00000 0.00000 0.00006 0.00006 1.88184 A10 1.98515 0.00000 -0.00002 -0.00004 -0.00006 1.98509 A11 1.85510 0.00000 0.00002 0.00004 0.00006 1.85516 A12 1.78568 0.00000 0.00000 0.00001 0.00001 1.78569 A13 1.87042 0.00000 0.00001 -0.00004 -0.00003 1.87039 A14 1.90533 0.00000 0.00000 0.00002 0.00002 1.90535 A15 2.03522 0.00000 -0.00001 0.00003 0.00001 2.03523 A16 1.87431 0.00000 0.00001 0.00001 0.00001 1.87432 A17 1.86400 0.00000 0.00001 -0.00003 -0.00002 1.86398 A18 1.90774 0.00000 -0.00001 0.00002 0.00000 1.90774 A19 1.91342 0.00000 0.00000 -0.00003 -0.00003 1.91339 A20 1.94992 0.00000 0.00000 0.00003 0.00004 1.94996 A21 1.98036 0.00000 0.00000 0.00000 0.00000 1.98036 A22 1.90287 0.00000 -0.00001 0.00007 0.00006 1.90293 A23 1.75500 0.00000 0.00001 -0.00002 -0.00001 1.75499 A24 1.95132 -0.00001 -0.00001 -0.00004 -0.00005 1.95126 A25 1.92156 0.00000 -0.00001 0.00002 0.00001 1.92156 A26 1.93605 0.00000 -0.00001 0.00002 0.00001 1.93606 A27 1.92649 0.00000 0.00001 -0.00001 -0.00001 1.92648 A28 1.88476 0.00000 0.00000 0.00000 0.00000 1.88476 A29 1.89040 0.00000 0.00000 -0.00001 0.00000 1.89040 A30 1.90348 0.00000 0.00001 -0.00002 -0.00001 1.90347 A31 1.91446 0.00000 -0.00002 -0.00001 -0.00003 1.91443 A32 1.93194 0.00000 0.00000 -0.00002 -0.00002 1.93192 A33 1.92378 0.00000 0.00000 0.00002 0.00001 1.92380 A34 1.88937 0.00000 0.00000 0.00000 0.00001 1.88938 A35 1.90407 0.00000 0.00002 0.00002 0.00003 1.90410 A36 1.89964 0.00000 0.00000 -0.00001 -0.00001 1.89963 A37 1.98377 -0.00002 -0.00001 -0.00003 -0.00004 1.98373 A38 1.90274 -0.00001 0.00001 -0.00004 -0.00003 1.90271 A39 1.76952 -0.00001 -0.00002 0.00001 0.00000 1.76952 D1 0.86069 0.00000 -0.00003 -0.00002 -0.00005 0.86064 D2 3.14082 0.00000 -0.00006 -0.00013 -0.00019 3.14063 D3 -1.19061 0.00000 -0.00006 -0.00010 -0.00017 -1.19077 D4 -1.24839 0.00000 -0.00004 -0.00004 -0.00008 -1.24847 D5 1.03174 0.00000 -0.00007 -0.00016 -0.00022 1.03152 D6 2.98350 0.00000 -0.00008 -0.00012 -0.00020 2.98330 D7 2.96191 0.00000 -0.00004 -0.00003 -0.00008 2.96183 D8 -1.04115 0.00000 -0.00007 -0.00014 -0.00022 -1.04137 D9 0.91061 0.00000 -0.00008 -0.00011 -0.00019 0.91042 D10 -1.24653 0.00000 0.00013 0.00004 0.00017 -1.24636 D11 3.01187 0.00000 0.00012 0.00004 0.00016 3.01203 D12 0.83991 0.00000 0.00015 -0.00001 0.00013 0.84004 D13 2.77129 0.00000 0.00016 0.00015 0.00031 2.77160 D14 0.74650 0.00000 0.00014 0.00015 0.00030 0.74680 D15 -1.42546 0.00000 0.00017 0.00009 0.00027 -1.42519 D16 0.82017 0.00000 0.00016 0.00013 0.00029 0.82046 D17 -1.20461 0.00000 0.00014 0.00013 0.00028 -1.20433 D18 2.90661 0.00000 0.00017 0.00007 0.00025 2.90686 D19 -1.13191 0.00000 -0.00003 -0.00025 -0.00028 -1.13219 D20 3.06750 0.00000 -0.00003 -0.00024 -0.00026 3.06724 D21 0.96494 0.00000 -0.00003 -0.00023 -0.00025 0.96469 D22 1.14725 0.00000 -0.00004 -0.00036 -0.00040 1.14685 D23 -0.93653 0.00000 -0.00003 -0.00034 -0.00038 -0.93691 D24 -3.03909 0.00000 -0.00003 -0.00033 -0.00037 -3.03946 D25 3.14009 0.00000 -0.00003 -0.00032 -0.00034 3.13974 D26 1.05631 0.00000 -0.00002 -0.00030 -0.00032 1.05599 D27 -1.04625 0.00000 -0.00002 -0.00029 -0.00031 -1.04656 D28 1.02844 0.00000 0.00009 -0.00018 -0.00008 1.02836 D29 -1.10401 0.00000 0.00006 -0.00020 -0.00014 -1.10415 D30 3.09274 0.00000 0.00007 -0.00018 -0.00011 3.09264 D31 -0.97930 0.00000 -0.00006 0.00028 0.00023 -0.97908 D32 -3.09075 0.00000 -0.00005 0.00020 0.00015 -3.09060 D33 0.96711 0.00000 -0.00005 0.00024 0.00019 0.96730 D34 1.11058 0.00000 -0.00005 0.00022 0.00018 1.11076 D35 -1.00086 0.00000 -0.00004 0.00014 0.00010 -1.00076 D36 3.05700 0.00000 -0.00004 0.00018 0.00014 3.05714 D37 3.13314 0.00000 -0.00004 0.00022 0.00019 3.13333 D38 1.02170 0.00000 -0.00003 0.00014 0.00011 1.02181 D39 -1.20363 0.00000 -0.00003 0.00018 0.00015 -1.20348 D40 1.07710 0.00000 0.00000 -0.00007 -0.00006 1.07704 D41 -1.00808 0.00000 0.00001 -0.00009 -0.00008 -1.00816 D42 -3.11995 0.00000 0.00001 -0.00007 -0.00007 -3.12002 D43 -1.04046 0.00000 0.00000 -0.00009 -0.00009 -1.04055 D44 -3.12565 0.00000 0.00001 -0.00011 -0.00010 -3.12575 D45 1.04567 0.00000 0.00000 -0.00010 -0.00009 1.04558 D46 -2.96522 0.00000 0.00000 -0.00008 -0.00008 -2.96530 D47 1.23278 0.00000 0.00001 -0.00010 -0.00009 1.23268 D48 -0.87909 0.00000 0.00000 -0.00009 -0.00008 -0.87917 D49 1.08525 0.00001 0.00000 0.00029 0.00029 1.08553 D50 3.12666 0.00000 0.00001 0.00024 0.00025 3.12691 D51 -1.13936 0.00000 0.00000 0.00029 0.00028 -1.13907 D52 1.88952 0.00000 0.00014 0.00003 0.00016 1.88968 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.466414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5182 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5164 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4882 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5236 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5194 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4281 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2963 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4269 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9619 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1817 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6743 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1988 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.151 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6472 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9258 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6319 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0472 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8179 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7409 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.2894 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.312 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1671 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1676 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6094 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.39 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7994 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3052 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.631 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.7223 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.4663 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.0266 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.5542 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.8021 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0971 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9273 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3795 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.989 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3122 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0613 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6905 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6922 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2245 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2531 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.0951 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8412 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6619 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.0192 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3863 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 49.314 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.9557 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -68.2167 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.5274 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.1143 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 170.9419 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.7047 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.6536 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.174 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -71.4211 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 172.5674 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 48.1231 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 158.7831 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 42.7715 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -81.6727 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 46.9925 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -69.019 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 166.5367 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8536 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.7548 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.2872 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.7324 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.6592 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1269 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.9137 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.5221 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.9455 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.9254 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -63.2551 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.201 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -56.1099 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.0867 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 55.4114 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 63.6316 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.3451 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 175.153 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.5159 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.5392 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -68.9628 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.7133 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.759 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.7599 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.6141 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.0864 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.9126 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -169.8948 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 70.6328 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -50.3681 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 62.18 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 179.1445 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.2804 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 108.2614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.542971 -0.854976 1.821372 2 6 0 1.397991 0.190224 1.553305 3 1 0 0.582258 0.601782 2.145920 4 1 0 2.305534 0.741656 1.795971 5 6 0 1.081425 0.339259 0.076023 6 6 0 -0.026904 -0.595529 -0.410841 7 1 0 0.385193 -1.605747 -0.421022 8 1 0 -0.286146 -0.338749 -1.439005 9 6 0 -1.295826 -0.646040 0.430972 10 1 0 -1.043222 -0.911243 1.459965 11 6 0 -2.290594 -1.658295 -0.111482 12 1 0 -1.859052 -2.658217 -0.085388 13 1 0 -2.552316 -1.431618 -1.144535 14 1 0 -3.197295 -1.660806 0.493024 15 6 0 0.874599 1.788749 -0.318369 16 1 0 -0.005652 2.182648 0.182926 17 1 0 0.723265 1.877268 -1.393245 18 1 0 1.742438 2.383792 -0.034973 19 8 0 2.303158 -0.026999 -0.690697 20 8 0 2.716365 -1.234785 -0.465106 21 8 0 -1.897025 0.633797 0.630766 22 8 0 -2.286314 1.167248 -0.634118 23 1 0 -3.243950 1.090635 -0.585926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088724 0.000000 3 H 1.774949 1.089033 0.000000 4 H 1.769570 1.089311 1.764003 0.000000 5 C 2.164593 1.518152 2.145358 2.149089 0.000000 6 C 2.741277 2.550609 2.888194 3.478269 1.529464 7 H 2.632953 2.854687 3.391344 3.756736 2.124816 8 H 3.773886 3.474197 3.806627 4.283590 2.150641 9 C 3.167907 3.035723 2.832897 4.093740 2.597715 10 H 2.611929 2.679825 2.324213 3.749552 2.827221 11 C 4.367775 4.449066 4.296172 5.524720 3.923760 12 H 4.296646 4.626797 4.643956 5.695825 4.202062 13 H 5.089253 5.051102 4.978691 6.080164 4.222540 14 H 4.988385 5.066276 4.704932 6.144153 4.741476 15 C 3.466193 2.516423 2.750831 2.759422 1.516359 16 H 3.782843 2.796052 2.588073 3.165431 2.142721 17 H 4.297772 3.461724 3.764630 3.736883 2.156966 18 H 3.738372 2.730021 3.045960 2.523102 2.151599 19 O 2.752076 2.429415 3.376871 2.602759 1.488165 20 O 2.597901 2.800489 3.839902 3.031100 2.333123 21 O 3.932881 3.450357 2.905780 4.362434 3.043954 22 O 4.978176 4.394712 4.034485 5.212631 3.539991 23 H 5.700447 5.189861 4.726714 6.049131 4.439776 6 7 8 9 10 6 C 0.000000 7 H 1.091086 0.000000 8 H 1.090991 1.758485 0.000000 9 C 1.523601 2.114889 2.147252 0.000000 10 H 2.152323 2.461873 3.050400 1.092231 0.000000 11 C 2.518606 2.694144 2.742504 1.519368 2.140904 12 H 2.778015 2.501395 3.112273 2.152373 2.470953 13 H 2.759539 3.030305 2.533101 2.162897 3.054763 14 H 3.464558 3.697665 3.735687 2.156197 2.477266 15 C 2.550694 3.431131 2.670094 3.346708 3.759051 16 H 2.841000 3.856093 3.011109 3.118902 3.504218 17 H 2.764525 3.631929 2.435516 3.711008 4.363150 18 H 3.485428 4.231734 3.674057 4.316021 4.566399 19 O 2.414692 2.498752 2.713235 3.820214 4.074984 20 O 2.817289 2.360915 3.281224 4.152980 4.236162 21 O 2.468510 3.366056 2.797272 1.428055 1.950307 22 O 2.874399 3.856405 2.629932 2.324542 3.201654 23 H 3.636370 4.524196 3.394037 2.800948 3.610594 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.089532 1.762656 0.000000 14 H 1.089743 1.766433 1.774859 0.000000 15 C 4.684374 5.225192 4.774626 5.397972 0.000000 16 H 4.478892 5.190478 4.616337 5.005485 1.086874 17 H 4.819385 5.380472 4.662619 5.607742 1.089081 18 H 5.710488 6.196381 5.850931 6.406131 1.089741 19 O 4.909091 4.961220 5.074894 5.858797 2.340160 20 O 5.037265 4.806743 5.315954 6.005903 3.543359 21 O 2.441212 3.369225 2.801257 2.640999 3.149075 22 O 2.873475 3.888167 2.661839 3.177770 3.236871 23 H 2.947983 4.027701 2.674352 2.955797 4.185856 16 17 18 19 20 16 H 0.000000 17 H 1.763205 0.000000 18 H 1.773065 1.772057 0.000000 19 O 3.313059 2.572133 2.560526 0.000000 20 O 4.416806 3.810350 3.771956 1.296295 0.000000 21 O 2.485315 3.536773 4.092846 4.452466 5.096656 22 O 2.626788 3.184018 4.250859 4.742645 5.552038 23 H 3.502884 4.124239 5.180721 5.659548 6.399025 21 22 23 21 O 0.000000 22 O 1.426901 0.000000 23 H 1.871696 0.961903 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 1.529626 -0.840730 1.827932 2 6 0 1.385332 0.201969 1.549942 3 1 0 0.565521 0.617812 2.133876 4 1 0 2.290817 0.756387 1.793493 5 6 0 1.077864 0.337923 0.069481 6 6 0 -0.026514 -0.602146 -0.416195 7 1 0 0.386598 -1.612000 -0.415073 8 1 0 -0.279568 -0.354515 -1.448137 9 6 0 -1.300623 -0.646658 0.418088 10 1 0 -1.054203 -0.902711 1.450891 11 6 0 -2.291020 -1.664557 -0.121795 12 1 0 -1.858701 -2.663783 -0.084368 13 1 0 -2.546496 -1.447072 -1.158382 14 1 0 -3.201478 -1.662756 0.477039 15 6 0 0.872131 1.783745 -0.338707 16 1 0 -0.011610 2.181076 0.153662 17 1 0 0.727433 1.862826 -1.415232 18 1 0 1.737617 2.382084 -0.055053 19 8 0 2.304711 -0.033716 -0.686406 20 8 0 2.717646 -1.239094 -0.447810 21 8 0 -1.904273 0.634254 0.603058 22 8 0 -2.286156 1.156370 -0.668794 23 1 0 -3.244001 1.079216 -0.625919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0675343 0.8472254 0.7372512 ********************************************************************** 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 -- -19.36277 -19.32168 -19.31935 -19.31388 -10.36029 Alpha occ. eigenvalues -- -10.35506 -10.29182 -10.28785 -10.28299 -10.27620 Alpha occ. eigenvalues -- -1.29956 -1.24508 -1.03058 -0.98804 -0.89404 Alpha occ. eigenvalues -- -0.86057 -0.80307 -0.79801 -0.71436 -0.67196 Alpha occ. eigenvalues -- -0.62164 -0.60307 -0.60083 -0.58942 -0.57475 Alpha occ. eigenvalues -- -0.55731 -0.53354 -0.52058 -0.51183 -0.48764 Alpha occ. eigenvalues -- -0.48053 -0.47775 -0.47324 -0.46082 -0.44432 Alpha occ. eigenvalues -- -0.42694 -0.42576 -0.39706 -0.36825 -0.35726 Alpha occ. eigenvalues -- -0.35336 Alpha virt. eigenvalues -- 0.02461 0.03479 0.03705 0.04195 0.04953 Alpha virt. eigenvalues -- 0.05302 0.05768 0.05911 0.06687 0.07407 Alpha virt. eigenvalues -- 0.07670 0.08105 0.09048 0.09447 0.10121 Alpha virt. eigenvalues -- 0.10731 0.11220 0.11555 0.11843 0.12339 Alpha virt. eigenvalues -- 0.12763 0.13398 0.13438 0.14123 0.14414 Alpha virt. eigenvalues -- 0.14544 0.14924 0.15125 0.15498 0.15780 Alpha virt. eigenvalues -- 0.16902 0.17279 0.17636 0.17751 0.18331 Alpha virt. eigenvalues -- 0.18809 0.19085 0.19926 0.20583 0.21307 Alpha virt. eigenvalues -- 0.21789 0.21992 0.22521 0.22913 0.23159 Alpha virt. eigenvalues -- 0.23387 0.24287 0.24618 0.24916 0.25436 Alpha virt. eigenvalues -- 0.25880 0.26601 0.26856 0.27598 0.28094 Alpha virt. eigenvalues -- 0.28425 0.28584 0.29115 0.29152 0.29665 Alpha virt. eigenvalues -- 0.29992 0.30644 0.30909 0.31303 0.31588 Alpha virt. eigenvalues -- 0.32249 0.32996 0.33475 0.33969 0.34610 Alpha virt. eigenvalues -- 0.35114 0.35774 0.36030 0.36135 0.36718 Alpha virt. eigenvalues -- 0.36758 0.37225 0.37873 0.38025 0.38585 Alpha virt. eigenvalues -- 0.39511 0.39972 0.40415 0.40748 0.41236 Alpha virt. eigenvalues -- 0.41588 0.41981 0.42319 0.42615 0.42732 Alpha virt. eigenvalues -- 0.43170 0.43805 0.43943 0.44212 0.44542 Alpha virt. eigenvalues -- 0.45248 0.45790 0.46042 0.46743 0.47179 Alpha virt. eigenvalues -- 0.48267 0.48549 0.49239 0.49464 0.49883 Alpha virt. eigenvalues -- 0.50194 0.50447 0.50845 0.51581 0.52106 Alpha virt. eigenvalues -- 0.52363 0.52682 0.53292 0.53694 0.53809 Alpha virt. eigenvalues -- 0.54004 0.54888 0.55780 0.56545 0.56880 Alpha virt. eigenvalues -- 0.57350 0.57795 0.57883 0.59211 0.59428 Alpha virt. eigenvalues -- 0.59699 0.60452 0.60710 0.61424 0.61947 Alpha virt. eigenvalues -- 0.62396 0.63277 0.63813 0.64381 0.64739 Alpha virt. eigenvalues -- 0.65510 0.65802 0.67161 0.67261 0.68521 Alpha virt. eigenvalues -- 0.68707 0.69689 0.70501 0.71258 0.71687 Alpha virt. eigenvalues -- 0.71759 0.72340 0.73936 0.74412 0.75099 Alpha virt. eigenvalues -- 0.75188 0.76041 0.76523 0.76734 0.77397 Alpha virt. eigenvalues -- 0.78199 0.78501 0.78800 0.80176 0.80912 Alpha virt. eigenvalues -- 0.81290 0.81767 0.82020 0.83156 0.83401 Alpha virt. eigenvalues -- 0.84015 0.84678 0.85276 0.85645 0.86161 Alpha virt. eigenvalues -- 0.86820 0.87291 0.87864 0.88523 0.89178 Alpha virt. eigenvalues -- 0.90201 0.90259 0.91062 0.91257 0.91629 Alpha virt. eigenvalues -- 0.92002 0.92650 0.93244 0.94275 0.94404 Alpha virt. eigenvalues -- 0.94827 0.94887 0.96059 0.96995 0.97617 Alpha virt. eigenvalues -- 0.97816 0.98349 0.98744 0.99347 0.99769 Alpha virt. eigenvalues -- 1.00663 1.01058 1.01804 1.02643 1.03028 Alpha virt. eigenvalues -- 1.03073 1.04018 1.04200 1.04986 1.05496 Alpha virt. eigenvalues -- 1.06315 1.06938 1.07331 1.07825 1.08537 Alpha virt. eigenvalues -- 1.09646 1.10260 1.10926 1.11026 1.11827 Alpha virt. eigenvalues -- 1.11950 1.12616 1.13279 1.13890 1.14901 Alpha virt. eigenvalues -- 1.15423 1.16193 1.16624 1.16863 1.17491 Alpha virt. eigenvalues -- 1.18167 1.18734 1.18956 1.20306 1.21145 Alpha virt. eigenvalues -- 1.22730 1.23040 1.23842 1.24505 1.25075 Alpha virt. eigenvalues -- 1.25954 1.26632 1.27383 1.27735 1.28275 Alpha virt. eigenvalues -- 1.29798 1.30236 1.31203 1.31661 1.31949 Alpha virt. eigenvalues -- 1.32701 1.33279 1.34378 1.35465 1.35570 Alpha virt. eigenvalues -- 1.36041 1.36733 1.37858 1.38395 1.39012 Alpha virt. eigenvalues -- 1.40481 1.41204 1.41877 1.42577 1.43162 Alpha virt. eigenvalues -- 1.43603 1.43774 1.44381 1.44976 1.45126 Alpha virt. eigenvalues -- 1.46519 1.47324 1.47983 1.48827 1.49567 Alpha virt. eigenvalues -- 1.50365 1.51357 1.51917 1.52309 1.53184 Alpha virt. eigenvalues -- 1.53926 1.54462 1.55414 1.56115 1.56283 Alpha virt. eigenvalues -- 1.57687 1.58284 1.59222 1.59354 1.60425 Alpha virt. eigenvalues -- 1.60622 1.61137 1.61874 1.62641 1.63101 Alpha virt. eigenvalues -- 1.63675 1.64822 1.65650 1.66031 1.66285 Alpha virt. eigenvalues -- 1.66862 1.67180 1.68451 1.69426 1.69956 Alpha virt. eigenvalues -- 1.70239 1.70765 1.71462 1.72244 1.72916 Alpha virt. eigenvalues -- 1.73480 1.74053 1.74557 1.75290 1.75757 Alpha virt. eigenvalues -- 1.76910 1.77382 1.78385 1.79203 1.79574 Alpha virt. eigenvalues -- 1.80574 1.81530 1.82374 1.83077 1.84044 Alpha virt. eigenvalues -- 1.84363 1.85237 1.85590 1.86140 1.87634 Alpha virt. eigenvalues -- 1.87994 1.88952 1.89793 1.90961 1.91085 Alpha virt. eigenvalues -- 1.92421 1.92803 1.93111 1.94626 1.96056 Alpha virt. eigenvalues -- 1.96743 1.96996 1.98038 1.98862 1.99762 Alpha virt. eigenvalues -- 2.00212 2.01088 2.01482 2.02298 2.03045 Alpha virt. eigenvalues -- 2.03733 2.04205 2.05050 2.06276 2.06914 Alpha virt. eigenvalues -- 2.08103 2.09564 2.09968 2.10832 2.12673 Alpha virt. eigenvalues -- 2.12908 2.13296 2.14250 2.14852 2.16142 Alpha virt. eigenvalues -- 2.17247 2.18684 2.19383 2.20949 2.21885 Alpha virt. eigenvalues -- 2.22363 2.22685 2.22969 2.23826 2.24209 Alpha virt. eigenvalues -- 2.25398 2.27392 2.28067 2.28374 2.29501 Alpha virt. eigenvalues -- 2.30708 2.31579 2.32062 2.32641 2.34385 Alpha virt. eigenvalues -- 2.35557 2.35930 2.36564 2.37775 2.38612 Alpha virt. eigenvalues -- 2.39211 2.40010 2.40485 2.42986 2.44272 Alpha virt. eigenvalues -- 2.44987 2.46607 2.47861 2.48441 2.51174 Alpha virt. eigenvalues -- 2.52082 2.54252 2.55302 2.56040 2.58212 Alpha virt. eigenvalues -- 2.60124 2.61039 2.62480 2.63163 2.65468 Alpha virt. eigenvalues -- 2.66302 2.67426 2.68481 2.70010 2.70404 Alpha virt. eigenvalues -- 2.73839 2.76366 2.77590 2.81133 2.81458 Alpha virt. eigenvalues -- 2.83215 2.84592 2.85226 2.86371 2.89828 Alpha virt. eigenvalues -- 2.90731 2.92166 2.93937 2.94730 2.96985 Alpha virt. eigenvalues -- 2.98237 2.98856 3.03849 3.05876 3.07056 Alpha virt. eigenvalues -- 3.08438 3.08728 3.11146 3.13385 3.16697 Alpha virt. eigenvalues -- 3.18370 3.18885 3.21553 3.22609 3.25139 Alpha virt. eigenvalues -- 3.25978 3.28006 3.28547 3.30536 3.32650 Alpha virt. eigenvalues -- 3.32939 3.34364 3.36047 3.36911 3.39099 Alpha virt. eigenvalues -- 3.40104 3.42190 3.43088 3.44417 3.46848 Alpha virt. eigenvalues -- 3.47246 3.48970 3.49989 3.50721 3.51539 Alpha virt. eigenvalues -- 3.52697 3.53767 3.55352 3.55476 3.56797 Alpha virt. eigenvalues -- 3.57182 3.59043 3.59932 3.61306 3.61805 Alpha virt. eigenvalues -- 3.62698 3.63341 3.63839 3.65289 3.65869 Alpha virt. eigenvalues -- 3.66666 3.68181 3.69331 3.69977 3.70589 Alpha virt. eigenvalues -- 3.71278 3.72021 3.73422 3.76097 3.76304 Alpha virt. eigenvalues -- 3.77405 3.78355 3.78705 3.80697 3.81048 Alpha virt. eigenvalues -- 3.82602 3.82983 3.84440 3.86070 3.86729 Alpha virt. eigenvalues -- 3.87378 3.88889 3.90888 3.91510 3.93359 Alpha virt. eigenvalues -- 3.94072 3.95391 3.95630 3.96315 3.97947 Alpha virt. eigenvalues -- 4.00043 4.00905 4.01223 4.02740 4.04625 Alpha virt. eigenvalues -- 4.05310 4.05732 4.07031 4.07985 4.08819 Alpha virt. eigenvalues -- 4.09903 4.10342 4.11929 4.13666 4.13929 Alpha virt. eigenvalues -- 4.14768 4.15098 4.17617 4.19070 4.19617 Alpha virt. eigenvalues -- 4.20630 4.21810 4.22992 4.25465 4.26360 Alpha virt. eigenvalues -- 4.27539 4.29016 4.30856 4.31492 4.32694 Alpha virt. eigenvalues -- 4.33321 4.36832 4.38366 4.38955 4.40695 Alpha virt. eigenvalues -- 4.43172 4.43491 4.45855 4.46758 4.47769 Alpha virt. eigenvalues -- 4.49424 4.50063 4.50871 4.52781 4.53259 Alpha virt. eigenvalues -- 4.54881 4.57646 4.57842 4.58959 4.60023 Alpha virt. eigenvalues -- 4.60117 4.60796 4.62945 4.63901 4.64320 Alpha virt. eigenvalues -- 4.65294 4.67662 4.69019 4.69593 4.70376 Alpha virt. eigenvalues -- 4.72170 4.73274 4.74971 4.76365 4.78208 Alpha virt. eigenvalues -- 4.79898 4.82060 4.82760 4.83654 4.85136 Alpha virt. eigenvalues -- 4.86595 4.87091 4.87721 4.90315 4.91800 Alpha virt. eigenvalues -- 4.93082 4.94196 4.96439 4.99251 5.00055 Alpha virt. eigenvalues -- 5.00912 5.02630 5.03966 5.06508 5.07384 Alpha virt. eigenvalues -- 5.08169 5.08771 5.10856 5.12560 5.13784 Alpha virt. eigenvalues -- 5.15301 5.16251 5.16743 5.18483 5.19827 Alpha virt. eigenvalues -- 5.21194 5.22016 5.22829 5.25730 5.26779 Alpha virt. eigenvalues -- 5.27801 5.28726 5.29669 5.30821 5.32565 Alpha virt. eigenvalues -- 5.34895 5.35843 5.36789 5.37412 5.39375 Alpha virt. eigenvalues -- 5.42194 5.42908 5.46721 5.47349 5.49342 Alpha virt. eigenvalues -- 5.52471 5.53806 5.54567 5.57270 5.58728 Alpha virt. eigenvalues -- 5.61164 5.62202 5.64823 5.65529 5.67729 Alpha virt. eigenvalues -- 5.69779 5.73599 5.81252 5.84038 5.86016 Alpha virt. eigenvalues -- 5.87213 5.89146 5.89981 5.90566 5.93612 Alpha virt. eigenvalues -- 5.95468 5.96325 5.99012 6.00282 6.04275 Alpha virt. eigenvalues -- 6.04649 6.07270 6.08740 6.12401 6.12653 Alpha virt. eigenvalues -- 6.16366 6.23209 6.26881 6.28691 6.30576 Alpha virt. eigenvalues -- 6.32630 6.36555 6.37970 6.41548 6.43146 Alpha virt. eigenvalues -- 6.48009 6.52609 6.54812 6.57691 6.58158 Alpha virt. eigenvalues -- 6.59797 6.62572 6.66811 6.67661 6.68365 Alpha virt. eigenvalues -- 6.69129 6.72509 6.73333 6.75424 6.77040 Alpha virt. eigenvalues -- 6.79856 6.81440 6.83701 6.83828 6.87859 Alpha virt. eigenvalues -- 6.92910 6.93988 6.94204 7.01167 7.02061 Alpha virt. eigenvalues -- 7.03782 7.04316 7.07044 7.13069 7.16106 Alpha virt. eigenvalues -- 7.19047 7.21622 7.22104 7.28454 7.31255 Alpha virt. eigenvalues -- 7.36733 7.38337 7.43111 7.52086 7.52660 Alpha virt. eigenvalues -- 7.61581 7.75806 7.85415 7.87348 8.03312 Alpha virt. eigenvalues -- 8.22584 8.36319 8.42669 13.77531 15.42472 Alpha virt. eigenvalues -- 15.74077 15.80782 17.62460 17.78922 18.01065 Alpha virt. eigenvalues -- 18.20700 18.96895 19.95650 Beta occ. eigenvalues -- -19.35361 -19.32167 -19.31935 -19.29726 -10.36064 Beta occ. eigenvalues -- -10.35507 -10.29162 -10.28783 -10.28281 -10.27620 Beta occ. eigenvalues -- -1.27075 -1.24507 -1.03042 -0.96708 -0.88490 Beta occ. eigenvalues -- -0.84882 -0.80205 -0.79673 -0.71285 -0.66499 Beta occ. eigenvalues -- -0.61445 -0.60081 -0.59758 -0.56790 -0.56447 Beta occ. eigenvalues -- -0.54588 -0.51926 -0.50928 -0.50456 -0.48474 Beta occ. eigenvalues -- -0.47740 -0.47243 -0.46819 -0.45813 -0.44203 Beta occ. eigenvalues -- -0.42489 -0.41515 -0.39679 -0.36590 -0.33820 Beta virt. eigenvalues -- -0.02355 0.02465 0.03494 0.03706 0.04214 Beta virt. eigenvalues -- 0.04968 0.05310 0.05782 0.05940 0.06754 Beta virt. eigenvalues -- 0.07440 0.07695 0.08114 0.09061 0.09479 Beta virt. eigenvalues -- 0.10140 0.10741 0.11246 0.11573 0.11859 Beta virt. eigenvalues -- 0.12375 0.12843 0.13442 0.13493 0.14158 Beta virt. eigenvalues -- 0.14436 0.14580 0.14933 0.15222 0.15531 Beta virt. eigenvalues -- 0.15796 0.17114 0.17288 0.17674 0.17819 Beta virt. eigenvalues -- 0.18347 0.18821 0.19183 0.19960 0.20641 Beta virt. eigenvalues -- 0.21432 0.21890 0.22077 0.22573 0.23163 Beta virt. eigenvalues -- 0.23265 0.23673 0.24328 0.24732 0.24942 Beta virt. eigenvalues -- 0.25526 0.25994 0.26749 0.26951 0.27790 Beta virt. eigenvalues -- 0.28166 0.28467 0.28593 0.29202 0.29297 Beta virt. eigenvalues -- 0.29868 0.30152 0.30670 0.31225 0.31345 Beta virt. eigenvalues -- 0.31657 0.32371 0.33021 0.33502 0.33992 Beta virt. eigenvalues -- 0.34673 0.35145 0.35803 0.36038 0.36156 Beta virt. eigenvalues -- 0.36756 0.36768 0.37228 0.37897 0.38097 Beta virt. eigenvalues -- 0.38600 0.39516 0.40002 0.40426 0.40791 Beta virt. eigenvalues -- 0.41296 0.41591 0.41983 0.42363 0.42628 Beta virt. eigenvalues -- 0.42734 0.43176 0.43832 0.43957 0.44268 Beta virt. eigenvalues -- 0.44570 0.45276 0.45801 0.46136 0.46814 Beta virt. eigenvalues -- 0.47208 0.48285 0.48566 0.49259 0.49486 Beta virt. eigenvalues -- 0.49919 0.50200 0.50464 0.50860 0.51621 Beta virt. eigenvalues -- 0.52113 0.52384 0.52690 0.53326 0.53698 Beta virt. eigenvalues -- 0.53830 0.54030 0.54903 0.55800 0.56620 Beta virt. eigenvalues -- 0.56889 0.57364 0.57804 0.57927 0.59226 Beta virt. eigenvalues -- 0.59461 0.59737 0.60515 0.60726 0.61432 Beta virt. eigenvalues -- 0.61983 0.62405 0.63327 0.63934 0.64470 Beta virt. eigenvalues -- 0.64759 0.65558 0.65855 0.67177 0.67327 Beta virt. eigenvalues -- 0.68607 0.68745 0.69775 0.70554 0.71317 Beta virt. eigenvalues -- 0.71726 0.71805 0.72407 0.74030 0.74446 Beta virt. eigenvalues -- 0.75156 0.75282 0.76110 0.76598 0.76811 Beta virt. eigenvalues -- 0.77464 0.78264 0.78585 0.78885 0.80211 Beta virt. eigenvalues -- 0.80937 0.81454 0.81816 0.82048 0.83171 Beta virt. eigenvalues -- 0.83508 0.84078 0.84781 0.85375 0.85810 Beta virt. eigenvalues -- 0.86276 0.86866 0.87359 0.87878 0.88548 Beta virt. eigenvalues -- 0.89212 0.90226 0.90295 0.91061 0.91343 Beta virt. eigenvalues -- 0.91845 0.92052 0.92709 0.93272 0.94341 Beta virt. eigenvalues -- 0.94471 0.94871 0.95007 0.96115 0.97120 Beta virt. eigenvalues -- 0.97726 0.97882 0.98420 0.98880 0.99402 Beta virt. eigenvalues -- 0.99859 1.00727 1.01178 1.01866 1.02679 Beta virt. eigenvalues -- 1.03090 1.03225 1.04081 1.04263 1.05031 Beta virt. eigenvalues -- 1.05531 1.06403 1.07053 1.07376 1.07842 Beta virt. eigenvalues -- 1.08606 1.09664 1.10388 1.10947 1.11058 Beta virt. eigenvalues -- 1.11837 1.12016 1.12650 1.13335 1.14010 Beta virt. eigenvalues -- 1.14912 1.15445 1.16207 1.16645 1.16891 Beta virt. eigenvalues -- 1.17547 1.18187 1.18803 1.18987 1.20311 Beta virt. eigenvalues -- 1.21214 1.22789 1.23088 1.23879 1.24537 Beta virt. eigenvalues -- 1.25102 1.25993 1.26657 1.27431 1.27768 Beta virt. eigenvalues -- 1.28307 1.29834 1.30421 1.31218 1.31691 Beta virt. eigenvalues -- 1.31989 1.32800 1.33334 1.34403 1.35524 Beta virt. eigenvalues -- 1.35620 1.36059 1.36769 1.37900 1.38512 Beta virt. eigenvalues -- 1.39035 1.40539 1.41260 1.41960 1.42645 Beta virt. eigenvalues -- 1.43360 1.43653 1.43818 1.44471 1.45186 Beta virt. eigenvalues -- 1.45232 1.46724 1.47410 1.48132 1.48865 Beta virt. eigenvalues -- 1.49627 1.50428 1.51548 1.51963 1.52412 Beta virt. eigenvalues -- 1.53272 1.53967 1.54541 1.55459 1.56192 Beta virt. eigenvalues -- 1.56304 1.57700 1.58374 1.59272 1.59423 Beta virt. eigenvalues -- 1.60452 1.60642 1.61242 1.61882 1.62776 Beta virt. eigenvalues -- 1.63149 1.63757 1.64865 1.65703 1.66081 Beta virt. eigenvalues -- 1.66342 1.66894 1.67265 1.68504 1.69450 Beta virt. eigenvalues -- 1.70019 1.70304 1.70807 1.71547 1.72309 Beta virt. eigenvalues -- 1.73042 1.73507 1.74095 1.74600 1.75351 Beta virt. eigenvalues -- 1.75968 1.76975 1.77463 1.78465 1.79269 Beta virt. eigenvalues -- 1.79636 1.80655 1.81572 1.82488 1.83156 Beta virt. eigenvalues -- 1.84109 1.84421 1.85306 1.85637 1.86194 Beta virt. eigenvalues -- 1.87746 1.88042 1.88979 1.89847 1.91035 Beta virt. eigenvalues -- 1.91170 1.92443 1.92850 1.93181 1.94717 Beta virt. eigenvalues -- 1.96147 1.97008 1.97184 1.98158 1.98991 Beta virt. eigenvalues -- 1.99879 2.00269 2.01200 2.01606 2.02405 Beta virt. eigenvalues -- 2.03252 2.03827 2.04501 2.05161 2.06430 Beta virt. eigenvalues -- 2.07077 2.08353 2.09603 2.10199 2.10952 Beta virt. eigenvalues -- 2.12906 2.13121 2.13756 2.14393 2.15011 Beta virt. eigenvalues -- 2.16461 2.17404 2.18994 2.19706 2.21296 Beta virt. eigenvalues -- 2.22121 2.22655 2.22858 2.23254 2.23953 Beta virt. eigenvalues -- 2.24836 2.25809 2.27674 2.28219 2.28793 Beta virt. eigenvalues -- 2.29667 2.31316 2.31819 2.32245 2.32805 Beta virt. eigenvalues -- 2.34815 2.35922 2.36229 2.36731 2.38082 Beta virt. eigenvalues -- 2.38842 2.39395 2.40133 2.40708 2.43233 Beta virt. eigenvalues -- 2.44482 2.45093 2.46809 2.47944 2.48542 Beta virt. eigenvalues -- 2.51264 2.52345 2.54413 2.55516 2.56288 Beta virt. eigenvalues -- 2.58424 2.60442 2.61284 2.62911 2.63501 Beta virt. eigenvalues -- 2.65797 2.66553 2.67633 2.68638 2.70330 Beta virt. eigenvalues -- 2.70706 2.74202 2.76536 2.77648 2.81241 Beta virt. eigenvalues -- 2.81643 2.83566 2.84677 2.85463 2.86634 Beta virt. eigenvalues -- 2.90012 2.90904 2.92246 2.94150 2.95021 Beta virt. eigenvalues -- 2.97203 2.98320 2.99012 3.04091 3.06027 Beta virt. eigenvalues -- 3.07378 3.08617 3.08984 3.11410 3.13623 Beta virt. eigenvalues -- 3.16809 3.18538 3.19113 3.21617 3.22688 Beta virt. eigenvalues -- 3.25643 3.26386 3.28074 3.28716 3.30624 Beta virt. eigenvalues -- 3.32801 3.33632 3.34616 3.36202 3.36950 Beta virt. eigenvalues -- 3.39206 3.40366 3.42214 3.43241 3.44487 Beta virt. eigenvalues -- 3.46894 3.47367 3.49057 3.50171 3.50821 Beta virt. eigenvalues -- 3.51588 3.52808 3.54001 3.55418 3.55666 Beta virt. eigenvalues -- 3.56838 3.57213 3.59102 3.60033 3.61373 Beta virt. eigenvalues -- 3.61843 3.62712 3.63377 3.63932 3.65496 Beta virt. eigenvalues -- 3.65908 3.66712 3.68237 3.69429 3.70033 Beta virt. eigenvalues -- 3.70663 3.71311 3.72079 3.73469 3.76115 Beta virt. eigenvalues -- 3.76340 3.77442 3.78427 3.78815 3.80731 Beta virt. eigenvalues -- 3.81080 3.82641 3.83021 3.84485 3.86130 Beta virt. eigenvalues -- 3.86826 3.87407 3.88904 3.90940 3.91559 Beta virt. eigenvalues -- 3.93415 3.94110 3.95454 3.95693 3.96353 Beta virt. eigenvalues -- 3.97986 4.00113 4.00923 4.01295 4.02818 Beta virt. eigenvalues -- 4.04784 4.05342 4.05782 4.07051 4.08013 Beta virt. eigenvalues -- 4.08905 4.09941 4.10409 4.12027 4.13738 Beta virt. eigenvalues -- 4.13993 4.14858 4.15188 4.17783 4.19120 Beta virt. eigenvalues -- 4.19681 4.20779 4.21888 4.23049 4.25556 Beta virt. eigenvalues -- 4.26413 4.27601 4.29163 4.30918 4.31716 Beta virt. eigenvalues -- 4.32771 4.33371 4.36885 4.38391 4.39211 Beta virt. eigenvalues -- 4.40756 4.43232 4.43521 4.46238 4.46825 Beta virt. eigenvalues -- 4.47875 4.49485 4.50096 4.50971 4.52837 Beta virt. eigenvalues -- 4.53610 4.54918 4.57675 4.58102 4.59253 Beta virt. eigenvalues -- 4.60089 4.60304 4.61563 4.63170 4.64176 Beta virt. eigenvalues -- 4.64783 4.65623 4.67689 4.69214 4.69971 Beta virt. eigenvalues -- 4.70625 4.72630 4.73820 4.75046 4.76635 Beta virt. eigenvalues -- 4.78264 4.80449 4.82290 4.82849 4.83748 Beta virt. eigenvalues -- 4.85341 4.86699 4.87437 4.88147 4.90546 Beta virt. eigenvalues -- 4.91846 4.93446 4.94453 4.96566 4.99420 Beta virt. eigenvalues -- 5.00101 5.00946 5.02878 5.04045 5.06586 Beta virt. eigenvalues -- 5.07426 5.08215 5.08837 5.11036 5.12610 Beta virt. eigenvalues -- 5.13861 5.15476 5.16279 5.16857 5.18569 Beta virt. eigenvalues -- 5.19856 5.21295 5.22071 5.22936 5.25753 Beta virt. eigenvalues -- 5.26853 5.27862 5.28789 5.29750 5.30924 Beta virt. eigenvalues -- 5.32608 5.34955 5.35876 5.36828 5.37429 Beta virt. eigenvalues -- 5.39411 5.42228 5.42934 5.46753 5.47386 Beta virt. eigenvalues -- 5.49421 5.52506 5.53854 5.54677 5.57350 Beta virt. eigenvalues -- 5.58773 5.61231 5.62286 5.64891 5.65591 Beta virt. eigenvalues -- 5.67808 5.69797 5.73689 5.82139 5.84086 Beta virt. eigenvalues -- 5.86087 5.87538 5.89227 5.90138 5.90638 Beta virt. eigenvalues -- 5.93626 5.95552 5.96642 5.99252 6.00745 Beta virt. eigenvalues -- 6.04650 6.06275 6.07812 6.08924 6.12896 Beta virt. eigenvalues -- 6.13527 6.16737 6.23344 6.27835 6.30188 Beta virt. eigenvalues -- 6.32643 6.34655 6.37606 6.40037 6.41779 Beta virt. eigenvalues -- 6.43683 6.48169 6.53109 6.55970 6.58033 Beta virt. eigenvalues -- 6.58796 6.61999 6.63004 6.67861 6.68684 Beta virt. eigenvalues -- 6.69455 6.70050 6.73288 6.73984 6.76613 Beta virt. eigenvalues -- 6.77793 6.80331 6.81621 6.83891 6.88619 Beta virt. eigenvalues -- 6.91900 6.93389 6.94083 6.95655 7.02072 Beta virt. eigenvalues -- 7.03808 7.04140 7.05802 7.09391 7.13129 Beta virt. eigenvalues -- 7.16159 7.19213 7.23396 7.25789 7.29642 Beta virt. eigenvalues -- 7.31340 7.38208 7.39701 7.44589 7.52324 Beta virt. eigenvalues -- 7.55565 7.61608 7.75829 7.86446 7.87439 Beta virt. eigenvalues -- 8.04554 8.22594 8.36346 8.43655 13.80322 Beta virt. eigenvalues -- 15.42509 15.74440 15.81793 17.62459 17.78917 Beta virt. eigenvalues -- 18.01076 18.20714 18.96911 19.95678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430031 0.419135 -0.006428 -0.053597 -0.041993 -0.075132 2 C 0.419135 6.789483 0.296565 0.564184 -0.725618 -0.014480 3 H -0.006428 0.296565 0.431217 -0.050169 0.052671 0.017065 4 H -0.053597 0.564184 -0.050169 0.603940 -0.244922 0.052672 5 C -0.041993 -0.725618 0.052671 -0.244922 8.275352 -1.179620 6 C -0.075132 -0.014480 0.017065 0.052672 -1.179620 7.147710 7 H -0.048678 -0.058276 0.005260 0.008785 -0.391235 0.424126 8 H -0.006653 -0.002002 0.011072 0.004341 -0.290455 0.474851 9 C 0.019265 -0.008447 0.002763 -0.006681 0.309927 -0.279177 10 H -0.020541 -0.053728 -0.055847 0.013488 0.069518 -0.124236 11 C 0.009854 0.008594 0.001767 -0.002926 0.052209 0.070800 12 H 0.003067 0.004626 0.000056 -0.000645 0.020391 -0.027196 13 H 0.000029 -0.000975 -0.001141 0.000000 0.005175 -0.028171 14 H 0.000078 0.003242 0.000640 0.000141 -0.009073 0.010636 15 C 0.028437 -0.007260 -0.029524 -0.024692 -0.589458 -0.155614 16 H -0.008059 -0.009435 -0.007783 0.018838 -0.082864 0.053480 17 H 0.003678 0.013721 -0.002743 -0.006748 -0.016712 -0.105181 18 H 0.007230 -0.018430 0.004607 -0.039082 -0.130769 -0.021029 19 O 0.008388 0.076472 -0.006148 0.006181 -0.634387 0.218776 20 O 0.020209 0.037347 -0.001153 0.000759 -0.159248 0.100033 21 O -0.002478 0.010529 -0.003744 0.004859 -0.105590 0.072505 22 O -0.000742 0.005173 0.005817 -0.000365 -0.006028 -0.017130 23 H 0.000058 -0.002816 -0.001032 -0.000188 0.003727 0.007205 7 8 9 10 11 12 1 H -0.048678 -0.006653 0.019265 -0.020541 0.009854 0.003067 2 C -0.058276 -0.002002 -0.008447 -0.053728 0.008594 0.004626 3 H 0.005260 0.011072 0.002763 -0.055847 0.001767 0.000056 4 H 0.008785 0.004341 -0.006681 0.013488 -0.002926 -0.000645 5 C -0.391235 -0.290455 0.309927 0.069518 0.052209 0.020391 6 C 0.424126 0.474851 -0.279177 -0.124236 0.070800 -0.027196 7 H 0.815698 -0.035990 -0.098073 0.029774 -0.035379 -0.032251 8 H -0.035990 0.738257 0.013372 0.011667 -0.080122 -0.013694 9 C -0.098073 0.013372 6.101609 0.198977 -0.510787 -0.012583 10 H 0.029774 0.011667 0.198977 0.857383 -0.254464 -0.018705 11 C -0.035379 -0.080122 -0.510787 -0.254464 6.737256 0.484502 12 H -0.032251 -0.013694 -0.012583 -0.018705 0.484502 0.388323 13 H 0.000374 -0.027593 -0.047594 0.011626 0.389626 -0.000231 14 H 0.003672 -0.002533 -0.024702 -0.036059 0.446421 0.005998 15 C -0.011440 -0.079343 -0.051068 -0.003596 0.002653 -0.000275 16 H 0.011017 0.018516 -0.019393 0.012804 -0.007843 -0.001028 17 H -0.003366 -0.053396 0.011123 -0.000855 0.002427 0.000312 18 H -0.004552 -0.004677 -0.009321 -0.001966 0.002587 0.000398 19 O 0.074786 0.035794 -0.022925 0.001914 -0.008333 -0.001543 20 O -0.050119 -0.005615 -0.020780 -0.005056 0.005724 0.000747 21 O -0.009435 0.003793 -0.308602 0.030228 0.053723 0.000725 22 O 0.028015 -0.018087 -0.129099 0.010783 -0.013110 -0.006424 23 H -0.000862 -0.000454 0.030141 0.003153 -0.019534 0.000424 13 14 15 16 17 18 1 H 0.000029 0.000078 0.028437 -0.008059 0.003678 0.007230 2 C -0.000975 0.003242 -0.007260 -0.009435 0.013721 -0.018430 3 H -0.001141 0.000640 -0.029524 -0.007783 -0.002743 0.004607 4 H 0.000000 0.000141 -0.024692 0.018838 -0.006748 -0.039082 5 C 0.005175 -0.009073 -0.589458 -0.082864 -0.016712 -0.130769 6 C -0.028171 0.010636 -0.155614 0.053480 -0.105181 -0.021029 7 H 0.000374 0.003672 -0.011440 0.011017 -0.003366 -0.004552 8 H -0.027593 -0.002533 -0.079343 0.018516 -0.053396 -0.004677 9 C -0.047594 -0.024702 -0.051068 -0.019393 0.011123 -0.009321 10 H 0.011626 -0.036059 -0.003596 0.012804 -0.000855 -0.001966 11 C 0.389626 0.446421 0.002653 -0.007843 0.002427 0.002587 12 H -0.000231 0.005998 -0.000275 -0.001028 0.000312 0.000398 13 H 0.402792 -0.017801 0.001620 -0.000139 0.001126 -0.000033 14 H -0.017801 0.384701 0.001468 -0.000237 0.000121 0.000044 15 C 0.001620 0.001468 6.915133 0.296511 0.483511 0.513401 16 H -0.000139 -0.000237 0.296511 0.432757 -0.019614 -0.073752 17 H 0.001126 0.000121 0.483511 -0.019614 0.432860 0.002784 18 H -0.000033 0.000044 0.513401 -0.073752 0.002784 0.537985 19 O -0.000878 -0.000125 0.013361 0.002018 0.015823 0.047864 20 O 0.000627 0.000506 0.002957 0.000056 -0.005831 -0.006584 21 O 0.003062 -0.019127 -0.000823 0.026167 -0.008308 -0.002832 22 O 0.027008 0.002985 -0.009486 -0.023461 -0.001104 0.010437 23 H 0.001610 -0.000758 0.004562 -0.000936 0.000533 -0.000320 19 20 21 22 23 1 H 0.008388 0.020209 -0.002478 -0.000742 0.000058 2 C 0.076472 0.037347 0.010529 0.005173 -0.002816 3 H -0.006148 -0.001153 -0.003744 0.005817 -0.001032 4 H 0.006181 0.000759 0.004859 -0.000365 -0.000188 5 C -0.634387 -0.159248 -0.105590 -0.006028 0.003727 6 C 0.218776 0.100033 0.072505 -0.017130 0.007205 7 H 0.074786 -0.050119 -0.009435 0.028015 -0.000862 8 H 0.035794 -0.005615 0.003793 -0.018087 -0.000454 9 C -0.022925 -0.020780 -0.308602 -0.129099 0.030141 10 H 0.001914 -0.005056 0.030228 0.010783 0.003153 11 C -0.008333 0.005724 0.053723 -0.013110 -0.019534 12 H -0.001543 0.000747 0.000725 -0.006424 0.000424 13 H -0.000878 0.000627 0.003062 0.027008 0.001610 14 H -0.000125 0.000506 -0.019127 0.002985 -0.000758 15 C 0.013361 0.002957 -0.000823 -0.009486 0.004562 16 H 0.002018 0.000056 0.026167 -0.023461 -0.000936 17 H 0.015823 -0.005831 -0.008308 -0.001104 0.000533 18 H 0.047864 -0.006584 -0.002832 0.010437 -0.000320 19 O 8.796166 -0.304586 0.006168 0.001462 -0.000025 20 O -0.304586 8.814967 0.000939 -0.000300 0.000028 21 O 0.006168 0.000939 8.956076 -0.191863 0.025311 22 O 0.001462 -0.000300 -0.191863 8.540766 0.075861 23 H -0.000025 0.000028 0.025311 0.075861 0.756556 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003371 -0.003426 -0.002281 0.002436 -0.003774 0.012236 2 C -0.003426 -0.013862 0.004847 -0.003483 0.014485 0.033584 3 H -0.002281 0.004847 0.007763 -0.006238 0.006191 -0.021035 4 H 0.002436 -0.003483 -0.006238 0.004577 -0.005231 0.008356 5 C -0.003774 0.014485 0.006191 -0.005231 -0.094391 0.056013 6 C 0.012236 0.033584 -0.021035 0.008356 0.056013 0.037152 7 H -0.002086 0.004595 0.002584 -0.001483 0.010765 -0.067139 8 H -0.000730 0.000227 0.000228 -0.000300 -0.000898 -0.042562 9 C -0.007731 -0.017266 0.013529 -0.004427 -0.015237 -0.004755 10 H -0.000597 -0.001256 -0.000632 -0.000277 -0.000130 0.005073 11 C 0.001033 0.001115 -0.001219 0.000537 -0.001540 0.019316 12 H 0.000358 0.000272 -0.000147 0.000080 -0.000420 0.003550 13 H 0.000027 -0.000100 0.000021 0.000003 0.000526 0.001622 14 H 0.000101 0.000035 -0.000118 0.000047 -0.000039 0.001447 15 C 0.001670 -0.003825 -0.001831 0.001487 0.001908 -0.003054 16 H 0.000300 0.000956 -0.000292 -0.000680 0.003997 -0.006742 17 H -0.000313 -0.001434 0.000912 -0.000361 -0.001868 -0.001662 18 H 0.000557 0.001564 -0.002453 0.002764 -0.008187 0.004310 19 O 0.004591 -0.007830 -0.003349 0.004334 -0.007845 -0.039457 20 O -0.008814 -0.009192 0.004173 -0.006631 0.041348 0.013347 21 O 0.000161 0.000573 -0.000544 0.000109 -0.000141 0.001349 22 O 0.000027 0.000257 -0.000146 0.000029 0.000989 -0.002104 23 H -0.000005 -0.000028 0.000015 -0.000002 -0.000108 0.000158 7 8 9 10 11 12 1 H -0.002086 -0.000730 -0.007731 -0.000597 0.001033 0.000358 2 C 0.004595 0.000227 -0.017266 -0.001256 0.001115 0.000272 3 H 0.002584 0.000228 0.013529 -0.000632 -0.001219 -0.000147 4 H -0.001483 -0.000300 -0.004427 -0.000277 0.000537 0.000080 5 C 0.010765 -0.000898 -0.015237 -0.000130 -0.001540 -0.000420 6 C -0.067139 -0.042562 -0.004755 0.005073 0.019316 0.003550 7 H 0.023224 0.015490 0.030771 -0.001592 -0.010928 -0.001925 8 H 0.015490 0.018166 0.020231 0.000309 -0.007536 -0.001010 9 C 0.030771 0.020231 0.010187 -0.003407 -0.016745 -0.004038 10 H -0.001592 0.000309 -0.003407 0.003413 -0.000075 -0.000442 11 C -0.010928 -0.007536 -0.016745 -0.000075 0.010638 0.001371 12 H -0.001925 -0.001010 -0.004038 -0.000442 0.001371 0.001308 13 H -0.002218 -0.002091 -0.003425 0.000085 0.003007 0.001076 14 H -0.000584 -0.000459 -0.002725 0.000070 0.001319 -0.000520 15 C -0.002296 -0.001360 -0.001965 -0.000840 0.000490 0.000280 16 H -0.000145 0.000688 0.002761 -0.000065 -0.000390 -0.000003 17 H 0.001767 0.002234 0.001276 0.000044 -0.000502 -0.000033 18 H -0.000619 -0.001059 -0.002586 -0.000192 0.000306 0.000033 19 O 0.013181 0.013278 0.008428 -0.000306 -0.002630 -0.000291 20 O -0.018785 -0.010244 -0.003695 0.000499 0.002134 0.000347 21 O -0.000519 0.000136 -0.002228 0.000139 0.000585 -0.000015 22 O 0.000100 -0.000525 0.001844 0.000195 -0.000088 0.000009 23 H 0.000001 0.000021 -0.000263 -0.000026 0.000050 0.000019 13 14 15 16 17 18 1 H 0.000027 0.000101 0.001670 0.000300 -0.000313 0.000557 2 C -0.000100 0.000035 -0.003825 0.000956 -0.001434 0.001564 3 H 0.000021 -0.000118 -0.001831 -0.000292 0.000912 -0.002453 4 H 0.000003 0.000047 0.001487 -0.000680 -0.000361 0.002764 5 C 0.000526 -0.000039 0.001908 0.003997 -0.001868 -0.008187 6 C 0.001622 0.001447 -0.003054 -0.006742 -0.001662 0.004310 7 H -0.002218 -0.000584 -0.002296 -0.000145 0.001767 -0.000619 8 H -0.002091 -0.000459 -0.001360 0.000688 0.002234 -0.001059 9 C -0.003425 -0.002725 -0.001965 0.002761 0.001276 -0.002586 10 H 0.000085 0.000070 -0.000840 -0.000065 0.000044 -0.000192 11 C 0.003007 0.001319 0.000490 -0.000390 -0.000502 0.000306 12 H 0.001076 -0.000520 0.000280 -0.000003 -0.000033 0.000033 13 H 0.001402 0.000118 -0.000233 -0.000054 -0.000026 -0.000011 14 H 0.000118 0.001405 -0.000088 -0.000047 -0.000011 0.000009 15 C -0.000233 -0.000088 0.012468 -0.003081 -0.000745 0.004128 16 H -0.000054 -0.000047 -0.003081 -0.005680 0.004600 0.002928 17 H -0.000026 -0.000011 -0.000745 0.004600 0.001237 -0.006154 18 H -0.000011 0.000009 0.004128 0.002928 -0.006154 0.003209 19 O -0.000238 -0.000132 0.008221 0.000923 0.000680 0.002566 20 O 0.000215 0.000069 -0.000941 -0.000037 -0.000066 -0.000336 21 O 0.000189 0.000392 -0.000726 -0.000487 -0.000204 0.000189 22 O -0.000086 -0.000110 0.000075 0.000114 -0.000052 -0.000031 23 H 0.000077 0.000005 -0.000004 0.000065 -0.000004 -0.000012 19 20 21 22 23 1 H 0.004591 -0.008814 0.000161 0.000027 -0.000005 2 C -0.007830 -0.009192 0.000573 0.000257 -0.000028 3 H -0.003349 0.004173 -0.000544 -0.000146 0.000015 4 H 0.004334 -0.006631 0.000109 0.000029 -0.000002 5 C -0.007845 0.041348 -0.000141 0.000989 -0.000108 6 C -0.039457 0.013347 0.001349 -0.002104 0.000158 7 H 0.013181 -0.018785 -0.000519 0.000100 0.000001 8 H 0.013278 -0.010244 0.000136 -0.000525 0.000021 9 C 0.008428 -0.003695 -0.002228 0.001844 -0.000263 10 H -0.000306 0.000499 0.000139 0.000195 -0.000026 11 C -0.002630 0.002134 0.000585 -0.000088 0.000050 12 H -0.000291 0.000347 -0.000015 0.000009 0.000019 13 H -0.000238 0.000215 0.000189 -0.000086 0.000077 14 H -0.000132 0.000069 0.000392 -0.000110 0.000005 15 C 0.008221 -0.000941 -0.000726 0.000075 -0.000004 16 H 0.000923 -0.000037 -0.000487 0.000114 0.000065 17 H 0.000680 -0.000066 -0.000204 -0.000052 -0.000004 18 H 0.002566 -0.000336 0.000189 -0.000031 -0.000012 19 O 0.483128 -0.177553 0.000105 -0.000010 0.000003 20 O -0.177553 0.872451 0.000062 -0.000062 -0.000003 21 O 0.000105 0.000062 0.001188 -0.000045 -0.000028 22 O -0.000010 -0.000062 -0.000045 -0.000360 0.000009 23 H 0.000003 -0.000003 -0.000028 0.000009 0.000052 Mulliken charges and spin densities: 1 2 1 H 0.314844 -0.002891 2 C -1.327605 0.000807 3 H 0.336213 -0.000020 4 H 0.151824 -0.004354 5 C 1.819004 -0.003589 6 C -0.622893 0.009004 7 H 0.378150 -0.007841 8 H 0.308949 0.002236 9 C 0.862055 -0.001467 10 H 0.323739 -0.000008 11 C -1.335646 0.000249 12 H 0.205005 -0.000140 13 H 0.279882 -0.000114 14 H 0.249763 0.000183 15 C -1.301034 0.009737 16 H 0.382381 -0.000373 17 H 0.255839 -0.000684 18 H 0.186012 0.000922 19 O -0.326221 0.299797 20 O -0.425628 0.698287 21 O -0.541284 0.000237 22 O -0.291107 0.000029 23 H 0.117758 -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 -0.524724 -0.006456 5 C 1.819004 -0.003589 6 C 0.064206 0.003399 9 C 1.185794 -0.001475 11 C -0.600996 0.000178 15 C -0.476802 0.009602 19 O -0.326221 0.299797 20 O -0.425628 0.698287 21 O -0.541284 0.000237 22 O -0.173349 0.000020 Electronic spatial extent (au): = 1669.6196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3456 Y= -0.1001 Z= 0.8480 Tot= 3.4528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2733 YY= -61.7799 ZZ= -60.9979 XY= 5.2160 XZ= 4.8891 YZ= -1.2066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5896 YY= -0.0962 ZZ= 0.6858 XY= 5.2160 XZ= 4.8891 YZ= -1.2066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.8934 YYY= 0.5508 ZZZ= -4.2765 XYY= -2.8481 XXY= 16.5709 XXZ= 0.5302 XZZ= -0.6488 YZZ= 0.1277 YYZ= 0.0306 XYZ= 1.3948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.8659 YYYY= -521.0414 ZZZZ= -280.9225 XXXY= -27.8479 XXXZ= 48.2635 YYYX= -17.7615 YYYZ= -0.6604 ZZZX= -4.9634 ZZZY= -2.7916 XXYY= -302.9997 XXZZ= -261.4761 YYZZ= -135.3670 XXYZ= -13.3556 YYXZ= 0.4086 ZZXY= -6.7342 N-N= 6.072895095830D+02 E-N=-2.472584153542D+03 KE= 5.340856766021D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.30705 -0.10956 -0.10242 2 C(13) 0.00282 3.17186 1.13180 1.05802 3 H(1) -0.00045 -2.01027 -0.71732 -0.67056 4 H(1) -0.00027 -1.19541 -0.42655 -0.39875 5 C(13) -0.00937 -10.53312 -3.75848 -3.51347 6 C(13) 0.00233 2.61762 0.93403 0.87315 7 H(1) -0.00042 -1.86689 -0.66615 -0.62273 8 H(1) -0.00020 -0.88135 -0.31449 -0.29399 9 C(13) -0.00090 -1.01224 -0.36119 -0.33765 10 H(1) 0.00001 0.03166 0.01130 0.01056 11 C(13) 0.00056 0.63147 0.22532 0.21063 12 H(1) 0.00001 0.02881 0.01028 0.00961 13 H(1) -0.00001 -0.03919 -0.01398 -0.01307 14 H(1) 0.00010 0.45970 0.16403 0.15334 15 C(13) -0.00088 -0.98508 -0.35150 -0.32859 16 H(1) -0.00050 -2.23349 -0.79697 -0.74501 17 H(1) -0.00010 -0.44355 -0.15827 -0.14795 18 H(1) -0.00010 -0.44009 -0.15703 -0.14680 19 O(17) 0.04001 -24.25318 -8.65414 -8.08999 20 O(17) 0.04001 -24.25419 -8.65450 -8.09033 21 O(17) 0.00007 -0.04460 -0.01591 -0.01488 22 O(17) 0.00005 -0.03008 -0.01073 -0.01003 23 H(1) 0.00000 0.01285 0.00458 0.00429 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003393 -0.005691 0.009084 2 Atom -0.009583 -0.009073 0.018656 3 Atom 0.000035 -0.001990 0.001955 4 Atom -0.005545 -0.001502 0.007047 5 Atom 0.006940 -0.003292 -0.003647 6 Atom 0.008733 0.006143 -0.014876 7 Atom 0.016890 -0.006122 -0.010769 8 Atom 0.007894 -0.004924 -0.002970 9 Atom 0.004483 -0.002329 -0.002154 10 Atom 0.002413 -0.001956 -0.000457 11 Atom 0.002689 -0.001161 -0.001529 12 Atom 0.001910 -0.000586 -0.001323 13 Atom 0.001995 -0.001019 -0.000976 14 Atom 0.001304 -0.000684 -0.000620 15 Atom 0.000494 0.003750 -0.004244 16 Atom 0.000718 0.001392 -0.002110 17 Atom -0.000128 0.003880 -0.003752 18 Atom -0.003708 0.007942 -0.004234 19 Atom -0.031352 -0.583806 0.615158 20 Atom -0.106359 -0.993003 1.099363 21 Atom 0.001379 -0.000343 -0.001036 22 Atom 0.001713 -0.000515 -0.001199 23 Atom 0.001130 -0.000464 -0.000666 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000909 -0.008688 0.000486 2 Atom -0.004205 -0.005684 -0.002314 3 Atom -0.002367 -0.003995 0.002204 4 Atom -0.000755 -0.001188 0.007393 5 Atom -0.007291 -0.007186 0.003899 6 Atom 0.011178 0.000281 0.004046 7 Atom 0.005839 -0.002482 -0.000974 8 Atom -0.001028 0.004428 -0.000287 9 Atom -0.000349 -0.001581 0.000179 10 Atom 0.000171 -0.002477 -0.000086 11 Atom 0.001101 -0.000123 0.000035 12 Atom 0.001331 -0.000370 -0.000145 13 Atom 0.000417 0.000410 0.000049 14 Atom 0.000298 -0.000412 -0.000038 15 Atom -0.007076 -0.000152 0.001496 16 Atom -0.003492 -0.000785 0.001123 17 Atom -0.006061 0.001981 -0.002544 18 Atom -0.003507 -0.000549 0.002270 19 Atom 0.466447 1.029884 0.664515 20 Atom 0.853977 1.869791 1.155727 21 Atom -0.001122 -0.000860 0.000537 22 Atom -0.001047 0.000005 -0.000103 23 Atom -0.000570 0.000018 -0.000012 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -4.269 -1.523 -1.424 0.8660 0.2497 0.4332 1 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 -0.2028 0.9673 -0.1522 Bcc 0.0136 7.245 2.585 2.417 -0.4571 0.0440 0.8883 Baa -0.0145 -1.952 -0.696 -0.651 0.7444 0.6451 0.1724 2 C(13) Bbb -0.0053 -0.710 -0.253 -0.237 -0.6424 0.7623 -0.0788 Bcc 0.0198 2.662 0.950 0.888 -0.1823 -0.0521 0.9819 Baa -0.0036 -1.938 -0.692 -0.646 0.6825 0.6994 0.2121 3 H(1) Bbb -0.0027 -1.442 -0.514 -0.481 0.4282 -0.6178 0.6595 Bcc 0.0063 3.380 1.206 1.127 -0.5923 0.3594 0.7211 Baa -0.0058 -3.091 -1.103 -1.031 0.4083 0.8069 -0.4268 4 H(1) Bbb -0.0056 -3.006 -1.073 -1.003 0.9091 -0.3172 0.2701 Bcc 0.0114 6.098 2.176 2.034 -0.0826 0.4983 0.8631 Baa -0.0074 -0.993 -0.354 -0.331 0.1588 -0.5168 0.8413 5 C(13) Bbb -0.0070 -0.943 -0.337 -0.315 0.5686 0.7444 0.3500 Bcc 0.0144 1.936 0.691 0.646 0.8071 -0.4228 -0.4121 Baa -0.0158 -2.119 -0.756 -0.707 0.0917 -0.2257 0.9699 6 C(13) Bbb -0.0032 -0.423 -0.151 -0.141 -0.6700 0.7066 0.2278 Bcc 0.0189 2.542 0.907 0.848 0.7367 0.6707 0.0864 Baa -0.0110 -5.893 -2.103 -1.966 0.0625 0.1218 0.9906 7 H(1) Bbb -0.0075 -3.991 -1.424 -1.331 -0.2417 0.9648 -0.1034 Bcc 0.0185 9.884 3.527 3.297 0.9683 0.2330 -0.0898 Baa -0.0050 -2.675 -0.955 -0.892 0.1207 0.9850 -0.1231 8 H(1) Bbb -0.0045 -2.419 -0.863 -0.807 -0.3200 0.1560 0.9345 Bcc 0.0095 5.094 1.818 1.699 0.9397 -0.0734 0.3341 Baa -0.0026 -0.343 -0.122 -0.114 0.1785 -0.4233 0.8882 9 C(13) Bbb -0.0023 -0.309 -0.110 -0.103 0.1404 0.9044 0.4029 Bcc 0.0049 0.652 0.233 0.218 0.9739 -0.0528 -0.2209 Baa -0.0020 -1.048 -0.374 -0.350 -0.0972 0.9899 -0.1033 10 H(1) Bbb -0.0019 -1.005 -0.358 -0.335 0.4905 0.1379 0.8604 Bcc 0.0038 2.052 0.732 0.685 0.8660 0.0330 -0.4990 Baa -0.0016 -0.210 -0.075 -0.070 0.1471 -0.4716 0.8694 11 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 -0.2115 0.8437 0.4934 Bcc 0.0030 0.401 0.143 0.134 0.9663 0.2564 -0.0244 Baa -0.0014 -0.728 -0.260 -0.243 0.1209 -0.0217 0.9924 12 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.3898 0.9184 0.0676 Bcc 0.0025 1.348 0.481 0.450 0.9129 0.3950 -0.1026 Baa -0.0011 -0.574 -0.205 -0.192 -0.1506 0.9798 0.1319 13 H(1) Bbb -0.0010 -0.550 -0.196 -0.183 -0.1125 -0.1495 0.9823 Bcc 0.0021 1.124 0.401 0.375 0.9822 0.1331 0.1327 Baa -0.0007 -0.395 -0.141 -0.132 -0.2221 0.8412 -0.4930 14 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 0.0970 0.5222 0.8473 Bcc 0.0014 0.764 0.272 0.255 0.9702 0.1404 -0.1976 Baa -0.0056 -0.758 -0.270 -0.253 0.6345 0.5622 -0.5305 15 C(13) Bbb -0.0039 -0.517 -0.184 -0.172 0.4667 0.2685 0.8427 Bcc 0.0095 1.275 0.455 0.425 -0.6162 0.7822 0.0920 Baa -0.0026 -1.381 -0.493 -0.461 -0.5002 -0.6116 0.6130 16 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 0.5648 0.3061 0.7664 Bcc 0.0048 2.577 0.919 0.860 -0.6564 0.7295 0.1923 Baa -0.0047 -2.481 -0.885 -0.828 -0.6122 -0.2073 0.7631 17 H(1) Bbb -0.0044 -2.358 -0.841 -0.787 0.5484 0.5839 0.5986 Bcc 0.0091 4.839 1.727 1.614 -0.5697 0.7849 -0.2438 Baa -0.0047 -2.529 -0.902 -0.844 0.7467 0.3117 -0.5877 18 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 0.6111 0.0277 0.7911 Bcc 0.0093 4.972 1.774 1.658 -0.2628 0.9498 0.1697 Baa -0.8797 63.657 22.714 21.234 -0.0576 0.9264 -0.3721 19 O(17) Bbb -0.7847 56.778 20.260 18.939 0.8300 -0.1626 -0.5335 Bcc 1.6644 -120.435 -42.974 -40.173 0.5547 0.3396 0.7596 Baa -1.5145 109.590 39.104 36.555 -0.3557 0.9220 -0.1532 20 O(17) Bbb -1.4662 106.093 37.857 35.389 0.7526 0.1853 -0.6319 Bcc 2.9807 -215.683 -76.961 -71.944 0.5542 0.3401 0.7597 Baa -0.0014 0.099 0.035 0.033 0.1680 -0.3072 0.9367 21 O(17) Bbb -0.0009 0.063 0.023 0.021 0.4943 0.8484 0.1896 Bcc 0.0022 -0.162 -0.058 -0.054 0.8529 -0.4311 -0.2944 Baa -0.0012 0.089 0.032 0.030 0.0985 0.2817 0.9544 22 O(17) Bbb -0.0009 0.065 0.023 0.022 0.3554 0.8859 -0.2982 Bcc 0.0021 -0.154 -0.055 -0.051 0.9295 -0.3685 0.0128 Baa -0.0007 -0.356 -0.127 -0.119 0.0712 0.2544 0.9645 23 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 0.2972 0.9176 -0.2640 Bcc 0.0013 0.700 0.250 0.234 0.9522 -0.3054 0.0103 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.5429705 908,-0.8549756715,1.8213723609\C,1.3979907913,0.1902236301,1.553304778 4\H,0.5822580231,0.6017821518,2.1459201409\H,2.3055335537,0.7416557546 ,1.7959712238\C,1.0814254248,0.3392586912,0.0760233565\C,-0.0269043818 ,-0.595529298,-0.4108414368\H,0.3851929971,-1.6057470258,-0.4210224027 \H,-0.2861457388,-0.3387489041,-1.4390047958\C,-1.2958255429,-0.646040 0088,0.4309716514\H,-1.0432220139,-0.9112432854,1.4599649444\C,-2.2905 935974,-1.6582949315,-0.1114821174\H,-1.8590517978,-2.6582171963,-0.08 53876991\H,-2.5523159117,-1.4316176632,-1.1445350229\H,-3.1972946358,- 1.6608056606,0.4930240662\C,0.8745991207,1.7887489029,-0.318368896\H,- 0.0056524248,2.1826481817,0.1829258492\H,0.7232648844,1.8772682622,-1. 3932453846\H,1.7424384949,2.3837924012,-0.0349725995\O,2.3031578074,-0 .0269986516,-0.6906972001\O,2.716364733,-1.2347851116,-0.4651057748\O, -1.8970248437,0.6337970422,0.6307664297\O,-2.2863139405,1.1672481964,- 0.6341175796\H,-3.2439495919,1.0906351938,-0.5859258921\\Version=EM64L -G09RevD.01\State=2-A\HF=-537.1862814\S2=0.754667\S2-1=0.\S2A=0.750014 \RMSD=7.558e-09\RMSF=1.067e-05\Dipole=-1.3141832,-0.0410163,0.3415044\ Quadrupole=-0.3851787,-0.0632621,0.4484409,3.8410089,3.6729745,-0.9294 969\PG=C01 [X(C6H13O4)]\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 5 days 4 hours 34 minutes 3.5 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:54:57 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-p024.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5429705908,-0.8549756715,1.8213723609 C,0,1.3979907913,0.1902236301,1.5533047784 H,0,0.5822580231,0.6017821518,2.1459201409 H,0,2.3055335537,0.7416557546,1.7959712238 C,0,1.0814254248,0.3392586912,0.0760233565 C,0,-0.0269043818,-0.595529298,-0.4108414368 H,0,0.3851929971,-1.6057470258,-0.4210224027 H,0,-0.2861457388,-0.3387489041,-1.4390047958 C,0,-1.2958255429,-0.6460400088,0.4309716514 H,0,-1.0432220139,-0.9112432854,1.4599649444 C,0,-2.2905935974,-1.6582949315,-0.1114821174 H,0,-1.8590517978,-2.6582171963,-0.0853876991 H,0,-2.5523159117,-1.4316176632,-1.1445350229 H,0,-3.1972946358,-1.6608056606,0.4930240662 C,0,0.8745991207,1.7887489029,-0.318368896 H,0,-0.0056524248,2.1826481817,0.1829258492 H,0,0.7232648844,1.8772682622,-1.3932453846 H,0,1.7424384949,2.3837924012,-0.0349725995 O,0,2.3031578074,-0.0269986516,-0.6906972001 O,0,2.716364733,-1.2347851116,-0.4651057748 O,0,-1.8970248437,0.6337970422,0.6307664297 O,0,-2.2863139405,1.1672481964,-0.6341175796 H,0,-3.2439495919,1.0906351938,-0.5859258921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5182 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5295 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5164 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.091 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5236 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5194 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2963 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4269 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.1817 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6743 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1988 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.151 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6472 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9258 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.6319 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.0472 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8179 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7409 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.2894 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.312 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1671 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.1676 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6094 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.39 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.7994 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3052 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.631 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.7223 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.4663 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.0266 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 100.5542 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.8021 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0971 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.9273 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3795 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.989 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3122 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0613 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6905 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6922 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2245 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2531 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.0951 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8412 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.6619 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.0192 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.3863 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 49.314 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.9557 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -68.2167 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -71.5274 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.1143 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 170.9419 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 169.7047 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.6536 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 52.174 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -71.4211 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 172.5674 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 48.1231 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 158.7831 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 42.7715 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -81.6727 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 46.9925 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -69.019 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 166.5367 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.8536 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.7548 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.2872 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.7324 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.6592 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.1269 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.9137 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 60.5221 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.9455 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 58.9254 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -63.2551 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.201 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -56.1099 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.0867 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 55.4114 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 63.6316 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -57.3451 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 175.153 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.5159 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.5392 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -68.9628 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 61.7133 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.759 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.7599 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.6141 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.0864 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.9126 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -169.8948 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 70.6328 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -50.3681 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 62.18 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 179.1445 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -65.2804 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 108.2614 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 1.542971 -0.854976 1.821372 2 6 0 1.397991 0.190224 1.553305 3 1 0 0.582258 0.601782 2.145920 4 1 0 2.305534 0.741656 1.795971 5 6 0 1.081425 0.339259 0.076023 6 6 0 -0.026904 -0.595529 -0.410841 7 1 0 0.385193 -1.605747 -0.421022 8 1 0 -0.286146 -0.338749 -1.439005 9 6 0 -1.295826 -0.646040 0.430972 10 1 0 -1.043222 -0.911243 1.459965 11 6 0 -2.290594 -1.658295 -0.111482 12 1 0 -1.859052 -2.658217 -0.085388 13 1 0 -2.552316 -1.431618 -1.144535 14 1 0 -3.197295 -1.660806 0.493024 15 6 0 0.874599 1.788749 -0.318369 16 1 0 -0.005652 2.182648 0.182926 17 1 0 0.723265 1.877268 -1.393245 18 1 0 1.742438 2.383792 -0.034973 19 8 0 2.303158 -0.026999 -0.690697 20 8 0 2.716365 -1.234785 -0.465106 21 8 0 -1.897025 0.633797 0.630766 22 8 0 -2.286314 1.167248 -0.634118 23 1 0 -3.243950 1.090635 -0.585926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088724 0.000000 3 H 1.774949 1.089033 0.000000 4 H 1.769570 1.089311 1.764003 0.000000 5 C 2.164593 1.518152 2.145358 2.149089 0.000000 6 C 2.741277 2.550609 2.888194 3.478269 1.529464 7 H 2.632953 2.854687 3.391344 3.756736 2.124816 8 H 3.773886 3.474197 3.806627 4.283590 2.150641 9 C 3.167907 3.035723 2.832897 4.093740 2.597715 10 H 2.611929 2.679825 2.324213 3.749552 2.827221 11 C 4.367775 4.449066 4.296172 5.524720 3.923760 12 H 4.296646 4.626797 4.643956 5.695825 4.202062 13 H 5.089253 5.051102 4.978691 6.080164 4.222540 14 H 4.988385 5.066276 4.704932 6.144153 4.741476 15 C 3.466193 2.516423 2.750831 2.759422 1.516359 16 H 3.782843 2.796052 2.588073 3.165431 2.142721 17 H 4.297772 3.461724 3.764630 3.736883 2.156966 18 H 3.738372 2.730021 3.045960 2.523102 2.151599 19 O 2.752076 2.429415 3.376871 2.602759 1.488165 20 O 2.597901 2.800489 3.839902 3.031100 2.333123 21 O 3.932881 3.450357 2.905780 4.362434 3.043954 22 O 4.978176 4.394712 4.034485 5.212631 3.539991 23 H 5.700447 5.189861 4.726714 6.049131 4.439776 6 7 8 9 10 6 C 0.000000 7 H 1.091086 0.000000 8 H 1.090991 1.758485 0.000000 9 C 1.523601 2.114889 2.147252 0.000000 10 H 2.152323 2.461873 3.050400 1.092231 0.000000 11 C 2.518606 2.694144 2.742504 1.519368 2.140904 12 H 2.778015 2.501395 3.112273 2.152373 2.470953 13 H 2.759539 3.030305 2.533101 2.162897 3.054763 14 H 3.464558 3.697665 3.735687 2.156197 2.477266 15 C 2.550694 3.431131 2.670094 3.346708 3.759051 16 H 2.841000 3.856093 3.011109 3.118902 3.504218 17 H 2.764525 3.631929 2.435516 3.711008 4.363150 18 H 3.485428 4.231734 3.674057 4.316021 4.566399 19 O 2.414692 2.498752 2.713235 3.820214 4.074984 20 O 2.817289 2.360915 3.281224 4.152980 4.236162 21 O 2.468510 3.366056 2.797272 1.428055 1.950307 22 O 2.874399 3.856405 2.629932 2.324542 3.201654 23 H 3.636370 4.524196 3.394037 2.800948 3.610594 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.089532 1.762656 0.000000 14 H 1.089743 1.766433 1.774859 0.000000 15 C 4.684374 5.225192 4.774626 5.397972 0.000000 16 H 4.478892 5.190478 4.616337 5.005485 1.086874 17 H 4.819385 5.380472 4.662619 5.607742 1.089081 18 H 5.710488 6.196381 5.850931 6.406131 1.089741 19 O 4.909091 4.961220 5.074894 5.858797 2.340160 20 O 5.037265 4.806743 5.315954 6.005903 3.543359 21 O 2.441212 3.369225 2.801257 2.640999 3.149075 22 O 2.873475 3.888167 2.661839 3.177770 3.236871 23 H 2.947983 4.027701 2.674352 2.955797 4.185856 16 17 18 19 20 16 H 0.000000 17 H 1.763205 0.000000 18 H 1.773065 1.772057 0.000000 19 O 3.313059 2.572133 2.560526 0.000000 20 O 4.416806 3.810350 3.771956 1.296295 0.000000 21 O 2.485315 3.536773 4.092846 4.452466 5.096656 22 O 2.626788 3.184018 4.250859 4.742645 5.552038 23 H 3.502884 4.124239 5.180721 5.659548 6.399025 21 22 23 21 O 0.000000 22 O 1.426901 0.000000 23 H 1.871696 0.961903 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 1.529626 -0.840730 1.827932 2 6 0 1.385332 0.201969 1.549942 3 1 0 0.565521 0.617812 2.133876 4 1 0 2.290817 0.756387 1.793493 5 6 0 1.077864 0.337923 0.069481 6 6 0 -0.026514 -0.602146 -0.416195 7 1 0 0.386598 -1.612000 -0.415073 8 1 0 -0.279568 -0.354515 -1.448137 9 6 0 -1.300623 -0.646658 0.418088 10 1 0 -1.054203 -0.902711 1.450891 11 6 0 -2.291020 -1.664557 -0.121795 12 1 0 -1.858701 -2.663783 -0.084368 13 1 0 -2.546496 -1.447072 -1.158382 14 1 0 -3.201478 -1.662756 0.477039 15 6 0 0.872131 1.783745 -0.338707 16 1 0 -0.011610 2.181076 0.153662 17 1 0 0.727433 1.862826 -1.415232 18 1 0 1.737617 2.382084 -0.055053 19 8 0 2.304711 -0.033716 -0.686406 20 8 0 2.717646 -1.239094 -0.447810 21 8 0 -1.904273 0.634254 0.603058 22 8 0 -2.286156 1.156370 -0.668794 23 1 0 -3.244001 1.079216 -0.625919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0675343 0.8472254 0.7372512 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 607.3059175607 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 = 607.2895095830 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186281385 A.U. after 2 cycles NFock= 2 Conv=0.37D-09 -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 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 0.11405591D+03 **** Warning!!: The largest beta MO coefficient is 0.10923276D+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= 7.13D+01 1.35D+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= 1.16D+01 5.66D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.41D-01 7.27D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.73D-03 8.92D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.08D-04 8.43D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-06 9.41D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-08 1.10D-05. 43 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-10 5.98D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-12 5.19D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D-14 8.05D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-15 2.50D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 538 with 72 vectors. Isotropic polarizability for W= 0.000000 93.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36277 -19.32168 -19.31935 -19.31388 -10.36029 Alpha occ. eigenvalues -- -10.35506 -10.29182 -10.28785 -10.28299 -10.27620 Alpha occ. eigenvalues -- -1.29956 -1.24508 -1.03058 -0.98804 -0.89404 Alpha occ. eigenvalues -- -0.86057 -0.80307 -0.79801 -0.71436 -0.67196 Alpha occ. eigenvalues -- -0.62164 -0.60307 -0.60083 -0.58942 -0.57475 Alpha occ. eigenvalues -- -0.55731 -0.53354 -0.52058 -0.51183 -0.48764 Alpha occ. eigenvalues -- -0.48053 -0.47775 -0.47324 -0.46082 -0.44432 Alpha occ. eigenvalues -- -0.42694 -0.42576 -0.39706 -0.36825 -0.35726 Alpha occ. eigenvalues -- -0.35336 Alpha virt. eigenvalues -- 0.02461 0.03479 0.03705 0.04195 0.04953 Alpha virt. eigenvalues -- 0.05302 0.05768 0.05911 0.06687 0.07407 Alpha virt. eigenvalues -- 0.07670 0.08105 0.09048 0.09447 0.10121 Alpha virt. eigenvalues -- 0.10731 0.11220 0.11555 0.11843 0.12339 Alpha virt. eigenvalues -- 0.12763 0.13398 0.13438 0.14123 0.14414 Alpha virt. eigenvalues -- 0.14544 0.14924 0.15125 0.15498 0.15780 Alpha virt. eigenvalues -- 0.16902 0.17279 0.17636 0.17751 0.18331 Alpha virt. eigenvalues -- 0.18809 0.19085 0.19926 0.20583 0.21307 Alpha virt. eigenvalues -- 0.21789 0.21992 0.22521 0.22913 0.23159 Alpha virt. eigenvalues -- 0.23387 0.24287 0.24618 0.24916 0.25436 Alpha virt. eigenvalues -- 0.25880 0.26601 0.26856 0.27598 0.28094 Alpha virt. eigenvalues -- 0.28425 0.28584 0.29115 0.29152 0.29665 Alpha virt. eigenvalues -- 0.29992 0.30644 0.30909 0.31303 0.31588 Alpha virt. eigenvalues -- 0.32249 0.32996 0.33475 0.33969 0.34610 Alpha virt. eigenvalues -- 0.35114 0.35774 0.36030 0.36135 0.36718 Alpha virt. eigenvalues -- 0.36758 0.37225 0.37873 0.38025 0.38585 Alpha virt. eigenvalues -- 0.39511 0.39972 0.40415 0.40748 0.41236 Alpha virt. eigenvalues -- 0.41588 0.41981 0.42319 0.42615 0.42732 Alpha virt. eigenvalues -- 0.43170 0.43805 0.43943 0.44212 0.44542 Alpha virt. eigenvalues -- 0.45248 0.45790 0.46042 0.46743 0.47179 Alpha virt. eigenvalues -- 0.48267 0.48549 0.49239 0.49464 0.49883 Alpha virt. eigenvalues -- 0.50194 0.50447 0.50845 0.51581 0.52106 Alpha virt. eigenvalues -- 0.52363 0.52682 0.53292 0.53694 0.53809 Alpha virt. eigenvalues -- 0.54004 0.54888 0.55780 0.56545 0.56880 Alpha virt. eigenvalues -- 0.57350 0.57795 0.57883 0.59211 0.59428 Alpha virt. eigenvalues -- 0.59699 0.60452 0.60710 0.61424 0.61947 Alpha virt. eigenvalues -- 0.62396 0.63277 0.63813 0.64381 0.64739 Alpha virt. eigenvalues -- 0.65510 0.65802 0.67161 0.67262 0.68521 Alpha virt. eigenvalues -- 0.68707 0.69689 0.70501 0.71258 0.71687 Alpha virt. eigenvalues -- 0.71759 0.72340 0.73936 0.74412 0.75099 Alpha virt. eigenvalues -- 0.75188 0.76041 0.76523 0.76734 0.77397 Alpha virt. eigenvalues -- 0.78199 0.78501 0.78800 0.80176 0.80912 Alpha virt. eigenvalues -- 0.81290 0.81767 0.82020 0.83156 0.83401 Alpha virt. eigenvalues -- 0.84015 0.84678 0.85276 0.85645 0.86161 Alpha virt. eigenvalues -- 0.86820 0.87291 0.87864 0.88523 0.89178 Alpha virt. eigenvalues -- 0.90201 0.90259 0.91062 0.91257 0.91629 Alpha virt. eigenvalues -- 0.92002 0.92650 0.93244 0.94275 0.94404 Alpha virt. eigenvalues -- 0.94827 0.94887 0.96059 0.96995 0.97617 Alpha virt. eigenvalues -- 0.97816 0.98349 0.98744 0.99347 0.99769 Alpha virt. eigenvalues -- 1.00663 1.01058 1.01804 1.02643 1.03028 Alpha virt. eigenvalues -- 1.03073 1.04018 1.04200 1.04986 1.05496 Alpha virt. eigenvalues -- 1.06315 1.06938 1.07331 1.07825 1.08537 Alpha virt. eigenvalues -- 1.09646 1.10260 1.10926 1.11026 1.11827 Alpha virt. eigenvalues -- 1.11950 1.12616 1.13279 1.13890 1.14901 Alpha virt. eigenvalues -- 1.15423 1.16193 1.16624 1.16863 1.17491 Alpha virt. eigenvalues -- 1.18167 1.18734 1.18956 1.20306 1.21145 Alpha virt. eigenvalues -- 1.22730 1.23040 1.23842 1.24505 1.25075 Alpha virt. eigenvalues -- 1.25954 1.26632 1.27383 1.27735 1.28275 Alpha virt. eigenvalues -- 1.29798 1.30236 1.31203 1.31661 1.31949 Alpha virt. eigenvalues -- 1.32701 1.33279 1.34378 1.35465 1.35570 Alpha virt. eigenvalues -- 1.36041 1.36733 1.37858 1.38395 1.39012 Alpha virt. eigenvalues -- 1.40481 1.41204 1.41877 1.42577 1.43162 Alpha virt. eigenvalues -- 1.43603 1.43774 1.44380 1.44976 1.45126 Alpha virt. eigenvalues -- 1.46519 1.47324 1.47983 1.48827 1.49567 Alpha virt. eigenvalues -- 1.50365 1.51356 1.51917 1.52309 1.53184 Alpha virt. eigenvalues -- 1.53926 1.54462 1.55414 1.56115 1.56283 Alpha virt. eigenvalues -- 1.57687 1.58284 1.59222 1.59354 1.60425 Alpha virt. eigenvalues -- 1.60622 1.61137 1.61874 1.62641 1.63101 Alpha virt. eigenvalues -- 1.63675 1.64822 1.65650 1.66031 1.66285 Alpha virt. eigenvalues -- 1.66862 1.67180 1.68451 1.69426 1.69956 Alpha virt. eigenvalues -- 1.70239 1.70765 1.71462 1.72244 1.72916 Alpha virt. eigenvalues -- 1.73480 1.74053 1.74557 1.75290 1.75757 Alpha virt. eigenvalues -- 1.76910 1.77382 1.78385 1.79203 1.79574 Alpha virt. eigenvalues -- 1.80574 1.81530 1.82374 1.83077 1.84044 Alpha virt. eigenvalues -- 1.84363 1.85237 1.85590 1.86140 1.87634 Alpha virt. eigenvalues -- 1.87994 1.88952 1.89793 1.90961 1.91085 Alpha virt. eigenvalues -- 1.92421 1.92803 1.93111 1.94626 1.96056 Alpha virt. eigenvalues -- 1.96743 1.96996 1.98038 1.98862 1.99762 Alpha virt. eigenvalues -- 2.00212 2.01088 2.01482 2.02298 2.03045 Alpha virt. eigenvalues -- 2.03733 2.04205 2.05050 2.06276 2.06914 Alpha virt. eigenvalues -- 2.08103 2.09564 2.09968 2.10832 2.12673 Alpha virt. eigenvalues -- 2.12908 2.13296 2.14250 2.14852 2.16142 Alpha virt. eigenvalues -- 2.17247 2.18684 2.19383 2.20949 2.21885 Alpha virt. eigenvalues -- 2.22363 2.22685 2.22969 2.23826 2.24209 Alpha virt. eigenvalues -- 2.25398 2.27392 2.28067 2.28374 2.29501 Alpha virt. eigenvalues -- 2.30708 2.31579 2.32062 2.32641 2.34385 Alpha virt. eigenvalues -- 2.35557 2.35930 2.36564 2.37775 2.38612 Alpha virt. eigenvalues -- 2.39211 2.40010 2.40485 2.42986 2.44272 Alpha virt. eigenvalues -- 2.44987 2.46607 2.47861 2.48441 2.51174 Alpha virt. eigenvalues -- 2.52082 2.54252 2.55302 2.56040 2.58212 Alpha virt. eigenvalues -- 2.60124 2.61039 2.62480 2.63163 2.65468 Alpha virt. eigenvalues -- 2.66302 2.67426 2.68481 2.70010 2.70404 Alpha virt. eigenvalues -- 2.73839 2.76366 2.77590 2.81133 2.81458 Alpha virt. eigenvalues -- 2.83215 2.84592 2.85226 2.86371 2.89828 Alpha virt. eigenvalues -- 2.90731 2.92166 2.93937 2.94730 2.96985 Alpha virt. eigenvalues -- 2.98237 2.98856 3.03849 3.05876 3.07056 Alpha virt. eigenvalues -- 3.08438 3.08728 3.11146 3.13385 3.16697 Alpha virt. eigenvalues -- 3.18370 3.18885 3.21553 3.22609 3.25139 Alpha virt. eigenvalues -- 3.25978 3.28006 3.28547 3.30536 3.32650 Alpha virt. eigenvalues -- 3.32939 3.34364 3.36047 3.36911 3.39099 Alpha virt. eigenvalues -- 3.40104 3.42190 3.43088 3.44417 3.46848 Alpha virt. eigenvalues -- 3.47246 3.48970 3.49989 3.50721 3.51539 Alpha virt. eigenvalues -- 3.52697 3.53767 3.55352 3.55476 3.56797 Alpha virt. eigenvalues -- 3.57182 3.59043 3.59932 3.61306 3.61805 Alpha virt. eigenvalues -- 3.62698 3.63341 3.63839 3.65289 3.65869 Alpha virt. eigenvalues -- 3.66666 3.68181 3.69331 3.69977 3.70589 Alpha virt. eigenvalues -- 3.71278 3.72021 3.73422 3.76097 3.76304 Alpha virt. eigenvalues -- 3.77405 3.78355 3.78705 3.80697 3.81048 Alpha virt. eigenvalues -- 3.82602 3.82983 3.84440 3.86070 3.86729 Alpha virt. eigenvalues -- 3.87378 3.88889 3.90888 3.91510 3.93359 Alpha virt. eigenvalues -- 3.94072 3.95391 3.95630 3.96315 3.97947 Alpha virt. eigenvalues -- 4.00043 4.00905 4.01223 4.02740 4.04625 Alpha virt. eigenvalues -- 4.05310 4.05732 4.07031 4.07985 4.08819 Alpha virt. eigenvalues -- 4.09903 4.10342 4.11929 4.13666 4.13929 Alpha virt. eigenvalues -- 4.14768 4.15098 4.17617 4.19070 4.19617 Alpha virt. eigenvalues -- 4.20630 4.21810 4.22992 4.25465 4.26360 Alpha virt. eigenvalues -- 4.27539 4.29016 4.30856 4.31492 4.32694 Alpha virt. eigenvalues -- 4.33321 4.36832 4.38366 4.38955 4.40695 Alpha virt. eigenvalues -- 4.43172 4.43491 4.45855 4.46758 4.47769 Alpha virt. eigenvalues -- 4.49424 4.50063 4.50871 4.52781 4.53259 Alpha virt. eigenvalues -- 4.54881 4.57646 4.57842 4.58959 4.60023 Alpha virt. eigenvalues -- 4.60117 4.60796 4.62945 4.63901 4.64320 Alpha virt. eigenvalues -- 4.65294 4.67662 4.69019 4.69593 4.70376 Alpha virt. eigenvalues -- 4.72170 4.73274 4.74971 4.76365 4.78208 Alpha virt. eigenvalues -- 4.79898 4.82060 4.82760 4.83654 4.85136 Alpha virt. eigenvalues -- 4.86595 4.87091 4.87721 4.90315 4.91800 Alpha virt. eigenvalues -- 4.93082 4.94196 4.96439 4.99251 5.00055 Alpha virt. eigenvalues -- 5.00912 5.02630 5.03966 5.06508 5.07384 Alpha virt. eigenvalues -- 5.08169 5.08771 5.10856 5.12560 5.13784 Alpha virt. eigenvalues -- 5.15301 5.16251 5.16743 5.18483 5.19827 Alpha virt. eigenvalues -- 5.21194 5.22016 5.22829 5.25730 5.26779 Alpha virt. eigenvalues -- 5.27801 5.28726 5.29669 5.30821 5.32565 Alpha virt. eigenvalues -- 5.34895 5.35843 5.36789 5.37412 5.39375 Alpha virt. eigenvalues -- 5.42194 5.42908 5.46721 5.47349 5.49342 Alpha virt. eigenvalues -- 5.52471 5.53806 5.54567 5.57270 5.58728 Alpha virt. eigenvalues -- 5.61164 5.62202 5.64823 5.65529 5.67729 Alpha virt. eigenvalues -- 5.69779 5.73599 5.81252 5.84038 5.86016 Alpha virt. eigenvalues -- 5.87213 5.89146 5.89981 5.90566 5.93612 Alpha virt. eigenvalues -- 5.95468 5.96325 5.99012 6.00282 6.04275 Alpha virt. eigenvalues -- 6.04649 6.07270 6.08740 6.12401 6.12653 Alpha virt. eigenvalues -- 6.16366 6.23209 6.26881 6.28691 6.30576 Alpha virt. eigenvalues -- 6.32630 6.36555 6.37970 6.41548 6.43146 Alpha virt. eigenvalues -- 6.48009 6.52609 6.54812 6.57691 6.58158 Alpha virt. eigenvalues -- 6.59797 6.62572 6.66811 6.67661 6.68365 Alpha virt. eigenvalues -- 6.69129 6.72509 6.73333 6.75424 6.77040 Alpha virt. eigenvalues -- 6.79856 6.81440 6.83701 6.83828 6.87859 Alpha virt. eigenvalues -- 6.92910 6.93988 6.94204 7.01167 7.02061 Alpha virt. eigenvalues -- 7.03782 7.04316 7.07044 7.13069 7.16106 Alpha virt. eigenvalues -- 7.19047 7.21622 7.22104 7.28454 7.31255 Alpha virt. eigenvalues -- 7.36733 7.38337 7.43111 7.52086 7.52660 Alpha virt. eigenvalues -- 7.61581 7.75806 7.85415 7.87348 8.03312 Alpha virt. eigenvalues -- 8.22584 8.36319 8.42669 13.77531 15.42472 Alpha virt. eigenvalues -- 15.74077 15.80782 17.62460 17.78922 18.01065 Alpha virt. eigenvalues -- 18.20700 18.96895 19.95650 Beta occ. eigenvalues -- -19.35361 -19.32167 -19.31935 -19.29726 -10.36064 Beta occ. eigenvalues -- -10.35507 -10.29162 -10.28783 -10.28281 -10.27620 Beta occ. eigenvalues -- -1.27075 -1.24507 -1.03042 -0.96708 -0.88490 Beta occ. eigenvalues -- -0.84882 -0.80205 -0.79673 -0.71285 -0.66499 Beta occ. eigenvalues -- -0.61445 -0.60081 -0.59758 -0.56790 -0.56447 Beta occ. eigenvalues -- -0.54588 -0.51926 -0.50928 -0.50456 -0.48474 Beta occ. eigenvalues -- -0.47740 -0.47243 -0.46819 -0.45813 -0.44203 Beta occ. eigenvalues -- -0.42489 -0.41515 -0.39679 -0.36590 -0.33820 Beta virt. eigenvalues -- -0.02355 0.02465 0.03494 0.03706 0.04214 Beta virt. eigenvalues -- 0.04968 0.05310 0.05782 0.05940 0.06754 Beta virt. eigenvalues -- 0.07440 0.07695 0.08114 0.09061 0.09479 Beta virt. eigenvalues -- 0.10140 0.10741 0.11246 0.11573 0.11859 Beta virt. eigenvalues -- 0.12375 0.12843 0.13442 0.13493 0.14158 Beta virt. eigenvalues -- 0.14436 0.14580 0.14933 0.15222 0.15531 Beta virt. eigenvalues -- 0.15796 0.17114 0.17288 0.17674 0.17819 Beta virt. eigenvalues -- 0.18347 0.18821 0.19183 0.19960 0.20641 Beta virt. eigenvalues -- 0.21432 0.21890 0.22077 0.22573 0.23163 Beta virt. eigenvalues -- 0.23265 0.23673 0.24328 0.24732 0.24942 Beta virt. eigenvalues -- 0.25526 0.25994 0.26749 0.26951 0.27790 Beta virt. eigenvalues -- 0.28166 0.28467 0.28593 0.29202 0.29297 Beta virt. eigenvalues -- 0.29868 0.30152 0.30670 0.31225 0.31345 Beta virt. eigenvalues -- 0.31657 0.32371 0.33021 0.33502 0.33992 Beta virt. eigenvalues -- 0.34673 0.35145 0.35803 0.36038 0.36156 Beta virt. eigenvalues -- 0.36756 0.36768 0.37228 0.37897 0.38097 Beta virt. eigenvalues -- 0.38600 0.39516 0.40002 0.40426 0.40791 Beta virt. eigenvalues -- 0.41296 0.41591 0.41983 0.42363 0.42628 Beta virt. eigenvalues -- 0.42734 0.43176 0.43832 0.43957 0.44268 Beta virt. eigenvalues -- 0.44570 0.45276 0.45801 0.46136 0.46814 Beta virt. eigenvalues -- 0.47208 0.48285 0.48566 0.49259 0.49486 Beta virt. eigenvalues -- 0.49919 0.50200 0.50464 0.50860 0.51621 Beta virt. eigenvalues -- 0.52113 0.52384 0.52690 0.53326 0.53698 Beta virt. eigenvalues -- 0.53830 0.54030 0.54903 0.55800 0.56620 Beta virt. eigenvalues -- 0.56889 0.57364 0.57804 0.57927 0.59226 Beta virt. eigenvalues -- 0.59461 0.59737 0.60515 0.60726 0.61432 Beta virt. eigenvalues -- 0.61983 0.62405 0.63327 0.63934 0.64470 Beta virt. eigenvalues -- 0.64759 0.65558 0.65855 0.67177 0.67327 Beta virt. eigenvalues -- 0.68607 0.68745 0.69775 0.70554 0.71317 Beta virt. eigenvalues -- 0.71726 0.71805 0.72407 0.74030 0.74446 Beta virt. eigenvalues -- 0.75156 0.75282 0.76110 0.76598 0.76811 Beta virt. eigenvalues -- 0.77464 0.78264 0.78585 0.78885 0.80211 Beta virt. eigenvalues -- 0.80937 0.81454 0.81816 0.82048 0.83171 Beta virt. eigenvalues -- 0.83508 0.84078 0.84781 0.85375 0.85810 Beta virt. eigenvalues -- 0.86276 0.86866 0.87359 0.87878 0.88548 Beta virt. eigenvalues -- 0.89212 0.90226 0.90295 0.91061 0.91343 Beta virt. eigenvalues -- 0.91845 0.92052 0.92709 0.93272 0.94341 Beta virt. eigenvalues -- 0.94471 0.94871 0.95007 0.96115 0.97120 Beta virt. eigenvalues -- 0.97726 0.97882 0.98420 0.98880 0.99402 Beta virt. eigenvalues -- 0.99859 1.00727 1.01178 1.01866 1.02679 Beta virt. eigenvalues -- 1.03090 1.03225 1.04081 1.04263 1.05031 Beta virt. eigenvalues -- 1.05531 1.06403 1.07053 1.07376 1.07842 Beta virt. eigenvalues -- 1.08606 1.09664 1.10388 1.10947 1.11058 Beta virt. eigenvalues -- 1.11837 1.12016 1.12650 1.13335 1.14010 Beta virt. eigenvalues -- 1.14912 1.15445 1.16207 1.16645 1.16891 Beta virt. eigenvalues -- 1.17547 1.18187 1.18803 1.18987 1.20311 Beta virt. eigenvalues -- 1.21214 1.22789 1.23088 1.23879 1.24537 Beta virt. eigenvalues -- 1.25102 1.25993 1.26657 1.27431 1.27768 Beta virt. eigenvalues -- 1.28307 1.29834 1.30421 1.31218 1.31691 Beta virt. eigenvalues -- 1.31989 1.32800 1.33334 1.34403 1.35524 Beta virt. eigenvalues -- 1.35620 1.36059 1.36769 1.37900 1.38512 Beta virt. eigenvalues -- 1.39035 1.40539 1.41260 1.41960 1.42645 Beta virt. eigenvalues -- 1.43360 1.43653 1.43818 1.44471 1.45186 Beta virt. eigenvalues -- 1.45232 1.46724 1.47410 1.48132 1.48865 Beta virt. eigenvalues -- 1.49627 1.50428 1.51548 1.51963 1.52412 Beta virt. eigenvalues -- 1.53272 1.53967 1.54541 1.55459 1.56192 Beta virt. eigenvalues -- 1.56304 1.57700 1.58374 1.59272 1.59423 Beta virt. eigenvalues -- 1.60452 1.60642 1.61242 1.61882 1.62776 Beta virt. eigenvalues -- 1.63149 1.63757 1.64865 1.65703 1.66081 Beta virt. eigenvalues -- 1.66342 1.66894 1.67265 1.68504 1.69450 Beta virt. eigenvalues -- 1.70019 1.70304 1.70807 1.71547 1.72309 Beta virt. eigenvalues -- 1.73042 1.73507 1.74095 1.74600 1.75351 Beta virt. eigenvalues -- 1.75968 1.76975 1.77463 1.78465 1.79269 Beta virt. eigenvalues -- 1.79636 1.80655 1.81572 1.82488 1.83156 Beta virt. eigenvalues -- 1.84109 1.84421 1.85306 1.85637 1.86194 Beta virt. eigenvalues -- 1.87746 1.88042 1.88979 1.89847 1.91035 Beta virt. eigenvalues -- 1.91170 1.92443 1.92850 1.93181 1.94717 Beta virt. eigenvalues -- 1.96147 1.97008 1.97184 1.98158 1.98991 Beta virt. eigenvalues -- 1.99879 2.00269 2.01200 2.01606 2.02405 Beta virt. eigenvalues -- 2.03252 2.03827 2.04501 2.05161 2.06430 Beta virt. eigenvalues -- 2.07077 2.08353 2.09603 2.10199 2.10952 Beta virt. eigenvalues -- 2.12906 2.13121 2.13756 2.14393 2.15011 Beta virt. eigenvalues -- 2.16461 2.17404 2.18994 2.19706 2.21296 Beta virt. eigenvalues -- 2.22121 2.22655 2.22858 2.23254 2.23953 Beta virt. eigenvalues -- 2.24836 2.25809 2.27674 2.28219 2.28793 Beta virt. eigenvalues -- 2.29667 2.31316 2.31819 2.32245 2.32805 Beta virt. eigenvalues -- 2.34815 2.35922 2.36229 2.36731 2.38082 Beta virt. eigenvalues -- 2.38842 2.39395 2.40133 2.40708 2.43233 Beta virt. eigenvalues -- 2.44482 2.45093 2.46809 2.47944 2.48542 Beta virt. eigenvalues -- 2.51264 2.52345 2.54413 2.55516 2.56288 Beta virt. eigenvalues -- 2.58424 2.60442 2.61284 2.62911 2.63501 Beta virt. eigenvalues -- 2.65797 2.66553 2.67633 2.68638 2.70330 Beta virt. eigenvalues -- 2.70706 2.74202 2.76536 2.77648 2.81241 Beta virt. eigenvalues -- 2.81643 2.83566 2.84677 2.85463 2.86634 Beta virt. eigenvalues -- 2.90012 2.90904 2.92246 2.94150 2.95021 Beta virt. eigenvalues -- 2.97203 2.98320 2.99012 3.04091 3.06027 Beta virt. eigenvalues -- 3.07378 3.08617 3.08984 3.11410 3.13623 Beta virt. eigenvalues -- 3.16809 3.18538 3.19113 3.21617 3.22688 Beta virt. eigenvalues -- 3.25643 3.26386 3.28074 3.28716 3.30624 Beta virt. eigenvalues -- 3.32801 3.33632 3.34616 3.36202 3.36950 Beta virt. eigenvalues -- 3.39206 3.40366 3.42214 3.43241 3.44487 Beta virt. eigenvalues -- 3.46894 3.47367 3.49057 3.50171 3.50821 Beta virt. eigenvalues -- 3.51588 3.52808 3.54001 3.55418 3.55666 Beta virt. eigenvalues -- 3.56838 3.57213 3.59102 3.60033 3.61373 Beta virt. eigenvalues -- 3.61843 3.62712 3.63377 3.63932 3.65496 Beta virt. eigenvalues -- 3.65908 3.66712 3.68237 3.69429 3.70033 Beta virt. eigenvalues -- 3.70663 3.71311 3.72079 3.73469 3.76115 Beta virt. eigenvalues -- 3.76340 3.77442 3.78427 3.78815 3.80731 Beta virt. eigenvalues -- 3.81080 3.82641 3.83021 3.84485 3.86130 Beta virt. eigenvalues -- 3.86826 3.87407 3.88904 3.90940 3.91559 Beta virt. eigenvalues -- 3.93415 3.94110 3.95454 3.95693 3.96353 Beta virt. eigenvalues -- 3.97986 4.00113 4.00923 4.01295 4.02818 Beta virt. eigenvalues -- 4.04784 4.05342 4.05782 4.07051 4.08013 Beta virt. eigenvalues -- 4.08905 4.09941 4.10409 4.12027 4.13738 Beta virt. eigenvalues -- 4.13993 4.14858 4.15188 4.17783 4.19120 Beta virt. eigenvalues -- 4.19681 4.20779 4.21888 4.23049 4.25556 Beta virt. eigenvalues -- 4.26413 4.27601 4.29163 4.30918 4.31716 Beta virt. eigenvalues -- 4.32771 4.33371 4.36885 4.38391 4.39211 Beta virt. eigenvalues -- 4.40756 4.43232 4.43521 4.46238 4.46825 Beta virt. eigenvalues -- 4.47875 4.49485 4.50096 4.50971 4.52837 Beta virt. eigenvalues -- 4.53610 4.54918 4.57675 4.58102 4.59253 Beta virt. eigenvalues -- 4.60089 4.60304 4.61563 4.63170 4.64176 Beta virt. eigenvalues -- 4.64783 4.65623 4.67689 4.69214 4.69971 Beta virt. eigenvalues -- 4.70625 4.72630 4.73820 4.75046 4.76635 Beta virt. eigenvalues -- 4.78264 4.80449 4.82290 4.82849 4.83748 Beta virt. eigenvalues -- 4.85341 4.86699 4.87437 4.88147 4.90546 Beta virt. eigenvalues -- 4.91846 4.93446 4.94453 4.96566 4.99420 Beta virt. eigenvalues -- 5.00101 5.00946 5.02878 5.04045 5.06586 Beta virt. eigenvalues -- 5.07426 5.08215 5.08837 5.11036 5.12610 Beta virt. eigenvalues -- 5.13861 5.15476 5.16279 5.16857 5.18569 Beta virt. eigenvalues -- 5.19856 5.21295 5.22071 5.22936 5.25753 Beta virt. eigenvalues -- 5.26853 5.27862 5.28789 5.29750 5.30924 Beta virt. eigenvalues -- 5.32608 5.34955 5.35876 5.36828 5.37429 Beta virt. eigenvalues -- 5.39411 5.42228 5.42934 5.46753 5.47386 Beta virt. eigenvalues -- 5.49421 5.52506 5.53854 5.54677 5.57350 Beta virt. eigenvalues -- 5.58773 5.61231 5.62286 5.64891 5.65591 Beta virt. eigenvalues -- 5.67808 5.69797 5.73689 5.82139 5.84086 Beta virt. eigenvalues -- 5.86087 5.87538 5.89227 5.90138 5.90638 Beta virt. eigenvalues -- 5.93626 5.95552 5.96642 5.99252 6.00745 Beta virt. eigenvalues -- 6.04650 6.06275 6.07812 6.08924 6.12896 Beta virt. eigenvalues -- 6.13527 6.16737 6.23344 6.27835 6.30188 Beta virt. eigenvalues -- 6.32643 6.34655 6.37606 6.40037 6.41779 Beta virt. eigenvalues -- 6.43683 6.48169 6.53109 6.55970 6.58033 Beta virt. eigenvalues -- 6.58796 6.61999 6.63004 6.67861 6.68684 Beta virt. eigenvalues -- 6.69455 6.70050 6.73288 6.73984 6.76613 Beta virt. eigenvalues -- 6.77793 6.80331 6.81621 6.83891 6.88619 Beta virt. eigenvalues -- 6.91900 6.93389 6.94083 6.95655 7.02072 Beta virt. eigenvalues -- 7.03808 7.04140 7.05802 7.09391 7.13129 Beta virt. eigenvalues -- 7.16159 7.19213 7.23396 7.25789 7.29642 Beta virt. eigenvalues -- 7.31340 7.38208 7.39701 7.44589 7.52324 Beta virt. eigenvalues -- 7.55565 7.61608 7.75829 7.86446 7.87439 Beta virt. eigenvalues -- 8.04554 8.22594 8.36346 8.43655 13.80322 Beta virt. eigenvalues -- 15.42509 15.74440 15.81793 17.62459 17.78917 Beta virt. eigenvalues -- 18.01076 18.20714 18.96911 19.95678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430031 0.419135 -0.006428 -0.053597 -0.041994 -0.075132 2 C 0.419135 6.789483 0.296565 0.564184 -0.725618 -0.014479 3 H -0.006428 0.296565 0.431217 -0.050169 0.052671 0.017065 4 H -0.053597 0.564184 -0.050169 0.603941 -0.244922 0.052672 5 C -0.041994 -0.725618 0.052671 -0.244922 8.275354 -1.179620 6 C -0.075132 -0.014479 0.017065 0.052672 -1.179620 7.147710 7 H -0.048678 -0.058276 0.005260 0.008785 -0.391236 0.424126 8 H -0.006653 -0.002002 0.011072 0.004341 -0.290455 0.474851 9 C 0.019265 -0.008447 0.002763 -0.006681 0.309928 -0.279177 10 H -0.020541 -0.053728 -0.055847 0.013488 0.069518 -0.124236 11 C 0.009854 0.008594 0.001767 -0.002926 0.052209 0.070800 12 H 0.003067 0.004626 0.000056 -0.000645 0.020391 -0.027196 13 H 0.000029 -0.000975 -0.001141 0.000000 0.005175 -0.028171 14 H 0.000078 0.003242 0.000640 0.000141 -0.009073 0.010636 15 C 0.028437 -0.007260 -0.029524 -0.024692 -0.589459 -0.155614 16 H -0.008059 -0.009435 -0.007783 0.018838 -0.082864 0.053480 17 H 0.003678 0.013721 -0.002743 -0.006748 -0.016712 -0.105181 18 H 0.007230 -0.018430 0.004607 -0.039082 -0.130769 -0.021029 19 O 0.008388 0.076472 -0.006148 0.006181 -0.634387 0.218776 20 O 0.020209 0.037347 -0.001153 0.000759 -0.159248 0.100033 21 O -0.002478 0.010529 -0.003744 0.004859 -0.105590 0.072505 22 O -0.000742 0.005173 0.005817 -0.000365 -0.006028 -0.017130 23 H 0.000058 -0.002816 -0.001032 -0.000188 0.003727 0.007205 7 8 9 10 11 12 1 H -0.048678 -0.006653 0.019265 -0.020541 0.009854 0.003067 2 C -0.058276 -0.002002 -0.008447 -0.053728 0.008594 0.004626 3 H 0.005260 0.011072 0.002763 -0.055847 0.001767 0.000056 4 H 0.008785 0.004341 -0.006681 0.013488 -0.002926 -0.000645 5 C -0.391236 -0.290455 0.309928 0.069518 0.052209 0.020391 6 C 0.424126 0.474851 -0.279177 -0.124236 0.070800 -0.027196 7 H 0.815699 -0.035990 -0.098073 0.029774 -0.035379 -0.032251 8 H -0.035990 0.738257 0.013372 0.011667 -0.080122 -0.013694 9 C -0.098073 0.013372 6.101610 0.198977 -0.510787 -0.012583 10 H 0.029774 0.011667 0.198977 0.857383 -0.254464 -0.018705 11 C -0.035379 -0.080122 -0.510787 -0.254464 6.737256 0.484502 12 H -0.032251 -0.013694 -0.012583 -0.018705 0.484502 0.388323 13 H 0.000374 -0.027593 -0.047594 0.011626 0.389626 -0.000231 14 H 0.003672 -0.002533 -0.024702 -0.036059 0.446421 0.005998 15 C -0.011440 -0.079343 -0.051068 -0.003596 0.002653 -0.000275 16 H 0.011017 0.018516 -0.019393 0.012804 -0.007843 -0.001028 17 H -0.003366 -0.053396 0.011123 -0.000855 0.002427 0.000312 18 H -0.004552 -0.004677 -0.009321 -0.001966 0.002587 0.000398 19 O 0.074786 0.035794 -0.022925 0.001914 -0.008333 -0.001543 20 O -0.050119 -0.005615 -0.020780 -0.005056 0.005724 0.000747 21 O -0.009435 0.003793 -0.308602 0.030228 0.053723 0.000725 22 O 0.028015 -0.018087 -0.129099 0.010783 -0.013110 -0.006424 23 H -0.000862 -0.000454 0.030141 0.003153 -0.019534 0.000424 13 14 15 16 17 18 1 H 0.000029 0.000078 0.028437 -0.008059 0.003678 0.007230 2 C -0.000975 0.003242 -0.007260 -0.009435 0.013721 -0.018430 3 H -0.001141 0.000640 -0.029524 -0.007783 -0.002743 0.004607 4 H 0.000000 0.000141 -0.024692 0.018838 -0.006748 -0.039082 5 C 0.005175 -0.009073 -0.589459 -0.082864 -0.016712 -0.130769 6 C -0.028171 0.010636 -0.155614 0.053480 -0.105181 -0.021029 7 H 0.000374 0.003672 -0.011440 0.011017 -0.003366 -0.004552 8 H -0.027593 -0.002533 -0.079343 0.018516 -0.053396 -0.004677 9 C -0.047594 -0.024702 -0.051068 -0.019393 0.011123 -0.009321 10 H 0.011626 -0.036059 -0.003596 0.012804 -0.000855 -0.001966 11 C 0.389626 0.446421 0.002653 -0.007843 0.002427 0.002587 12 H -0.000231 0.005998 -0.000275 -0.001028 0.000312 0.000398 13 H 0.402792 -0.017801 0.001620 -0.000139 0.001126 -0.000033 14 H -0.017801 0.384701 0.001468 -0.000237 0.000121 0.000044 15 C 0.001620 0.001468 6.915133 0.296511 0.483511 0.513401 16 H -0.000139 -0.000237 0.296511 0.432757 -0.019614 -0.073752 17 H 0.001126 0.000121 0.483511 -0.019614 0.432860 0.002784 18 H -0.000033 0.000044 0.513401 -0.073752 0.002784 0.537984 19 O -0.000878 -0.000125 0.013361 0.002018 0.015823 0.047864 20 O 0.000627 0.000506 0.002957 0.000056 -0.005831 -0.006584 21 O 0.003062 -0.019127 -0.000823 0.026167 -0.008308 -0.002832 22 O 0.027008 0.002985 -0.009486 -0.023461 -0.001103 0.010437 23 H 0.001610 -0.000758 0.004562 -0.000936 0.000533 -0.000320 19 20 21 22 23 1 H 0.008388 0.020209 -0.002478 -0.000742 0.000058 2 C 0.076472 0.037347 0.010529 0.005173 -0.002816 3 H -0.006148 -0.001153 -0.003744 0.005817 -0.001032 4 H 0.006181 0.000759 0.004859 -0.000365 -0.000188 5 C -0.634387 -0.159248 -0.105590 -0.006028 0.003727 6 C 0.218776 0.100033 0.072505 -0.017130 0.007205 7 H 0.074786 -0.050119 -0.009435 0.028015 -0.000862 8 H 0.035794 -0.005615 0.003793 -0.018087 -0.000454 9 C -0.022925 -0.020780 -0.308602 -0.129099 0.030141 10 H 0.001914 -0.005056 0.030228 0.010783 0.003153 11 C -0.008333 0.005724 0.053723 -0.013110 -0.019534 12 H -0.001543 0.000747 0.000725 -0.006424 0.000424 13 H -0.000878 0.000627 0.003062 0.027008 0.001610 14 H -0.000125 0.000506 -0.019127 0.002985 -0.000758 15 C 0.013361 0.002957 -0.000823 -0.009486 0.004562 16 H 0.002018 0.000056 0.026167 -0.023461 -0.000936 17 H 0.015823 -0.005831 -0.008308 -0.001103 0.000533 18 H 0.047864 -0.006584 -0.002832 0.010437 -0.000320 19 O 8.796166 -0.304586 0.006168 0.001462 -0.000025 20 O -0.304586 8.814967 0.000939 -0.000300 0.000028 21 O 0.006168 0.000939 8.956076 -0.191863 0.025311 22 O 0.001462 -0.000300 -0.191863 8.540766 0.075861 23 H -0.000025 0.000028 0.025311 0.075861 0.756556 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003371 -0.003426 -0.002281 0.002436 -0.003774 0.012236 2 C -0.003426 -0.013862 0.004847 -0.003483 0.014484 0.033584 3 H -0.002281 0.004847 0.007763 -0.006238 0.006191 -0.021035 4 H 0.002436 -0.003483 -0.006238 0.004577 -0.005231 0.008356 5 C -0.003774 0.014484 0.006191 -0.005231 -0.094391 0.056013 6 C 0.012236 0.033584 -0.021035 0.008356 0.056013 0.037152 7 H -0.002086 0.004595 0.002584 -0.001483 0.010765 -0.067139 8 H -0.000730 0.000227 0.000228 -0.000300 -0.000898 -0.042562 9 C -0.007731 -0.017266 0.013529 -0.004427 -0.015237 -0.004755 10 H -0.000597 -0.001256 -0.000632 -0.000277 -0.000130 0.005073 11 C 0.001033 0.001115 -0.001219 0.000537 -0.001540 0.019316 12 H 0.000358 0.000272 -0.000147 0.000080 -0.000420 0.003550 13 H 0.000027 -0.000100 0.000021 0.000003 0.000526 0.001622 14 H 0.000101 0.000035 -0.000118 0.000047 -0.000039 0.001447 15 C 0.001670 -0.003825 -0.001831 0.001487 0.001908 -0.003054 16 H 0.000300 0.000956 -0.000292 -0.000680 0.003997 -0.006742 17 H -0.000313 -0.001434 0.000912 -0.000361 -0.001868 -0.001662 18 H 0.000557 0.001564 -0.002453 0.002764 -0.008187 0.004310 19 O 0.004591 -0.007830 -0.003349 0.004334 -0.007845 -0.039457 20 O -0.008814 -0.009192 0.004173 -0.006631 0.041348 0.013347 21 O 0.000161 0.000573 -0.000544 0.000109 -0.000141 0.001349 22 O 0.000027 0.000257 -0.000146 0.000029 0.000989 -0.002104 23 H -0.000005 -0.000028 0.000015 -0.000002 -0.000108 0.000158 7 8 9 10 11 12 1 H -0.002086 -0.000730 -0.007731 -0.000597 0.001033 0.000358 2 C 0.004595 0.000227 -0.017266 -0.001256 0.001115 0.000272 3 H 0.002584 0.000228 0.013529 -0.000632 -0.001219 -0.000147 4 H -0.001483 -0.000300 -0.004427 -0.000277 0.000537 0.000080 5 C 0.010765 -0.000898 -0.015237 -0.000130 -0.001540 -0.000420 6 C -0.067139 -0.042562 -0.004755 0.005073 0.019316 0.003550 7 H 0.023224 0.015490 0.030771 -0.001592 -0.010928 -0.001925 8 H 0.015490 0.018166 0.020231 0.000309 -0.007536 -0.001010 9 C 0.030771 0.020231 0.010187 -0.003407 -0.016745 -0.004038 10 H -0.001592 0.000309 -0.003407 0.003413 -0.000075 -0.000442 11 C -0.010928 -0.007536 -0.016745 -0.000075 0.010638 0.001371 12 H -0.001925 -0.001010 -0.004038 -0.000442 0.001371 0.001308 13 H -0.002218 -0.002091 -0.003425 0.000085 0.003007 0.001076 14 H -0.000584 -0.000459 -0.002725 0.000070 0.001319 -0.000520 15 C -0.002296 -0.001360 -0.001965 -0.000840 0.000490 0.000280 16 H -0.000145 0.000688 0.002761 -0.000065 -0.000390 -0.000003 17 H 0.001767 0.002234 0.001276 0.000044 -0.000502 -0.000033 18 H -0.000619 -0.001059 -0.002586 -0.000192 0.000306 0.000033 19 O 0.013181 0.013278 0.008428 -0.000306 -0.002630 -0.000291 20 O -0.018785 -0.010244 -0.003695 0.000499 0.002134 0.000347 21 O -0.000519 0.000136 -0.002228 0.000139 0.000585 -0.000015 22 O 0.000100 -0.000525 0.001844 0.000195 -0.000088 0.000009 23 H 0.000001 0.000021 -0.000263 -0.000026 0.000050 0.000019 13 14 15 16 17 18 1 H 0.000027 0.000101 0.001670 0.000300 -0.000313 0.000557 2 C -0.000100 0.000035 -0.003825 0.000956 -0.001434 0.001564 3 H 0.000021 -0.000118 -0.001831 -0.000292 0.000912 -0.002453 4 H 0.000003 0.000047 0.001487 -0.000680 -0.000361 0.002764 5 C 0.000526 -0.000039 0.001908 0.003997 -0.001868 -0.008187 6 C 0.001622 0.001447 -0.003054 -0.006742 -0.001662 0.004310 7 H -0.002218 -0.000584 -0.002296 -0.000145 0.001767 -0.000619 8 H -0.002091 -0.000459 -0.001360 0.000688 0.002234 -0.001059 9 C -0.003425 -0.002725 -0.001965 0.002761 0.001276 -0.002586 10 H 0.000085 0.000070 -0.000840 -0.000065 0.000044 -0.000192 11 C 0.003007 0.001319 0.000490 -0.000390 -0.000502 0.000306 12 H 0.001076 -0.000520 0.000280 -0.000003 -0.000033 0.000033 13 H 0.001402 0.000118 -0.000233 -0.000054 -0.000026 -0.000011 14 H 0.000118 0.001405 -0.000088 -0.000047 -0.000011 0.000009 15 C -0.000233 -0.000088 0.012468 -0.003081 -0.000745 0.004128 16 H -0.000054 -0.000047 -0.003081 -0.005680 0.004600 0.002928 17 H -0.000026 -0.000011 -0.000745 0.004600 0.001237 -0.006154 18 H -0.000011 0.000009 0.004128 0.002928 -0.006154 0.003209 19 O -0.000238 -0.000132 0.008221 0.000923 0.000680 0.002566 20 O 0.000215 0.000069 -0.000941 -0.000037 -0.000066 -0.000336 21 O 0.000189 0.000392 -0.000726 -0.000487 -0.000204 0.000189 22 O -0.000086 -0.000110 0.000075 0.000114 -0.000052 -0.000031 23 H 0.000077 0.000005 -0.000004 0.000065 -0.000004 -0.000012 19 20 21 22 23 1 H 0.004591 -0.008814 0.000161 0.000027 -0.000005 2 C -0.007830 -0.009192 0.000573 0.000257 -0.000028 3 H -0.003349 0.004173 -0.000544 -0.000146 0.000015 4 H 0.004334 -0.006631 0.000109 0.000029 -0.000002 5 C -0.007845 0.041348 -0.000141 0.000989 -0.000108 6 C -0.039457 0.013347 0.001349 -0.002104 0.000158 7 H 0.013181 -0.018785 -0.000519 0.000100 0.000001 8 H 0.013278 -0.010244 0.000136 -0.000525 0.000021 9 C 0.008428 -0.003695 -0.002228 0.001844 -0.000263 10 H -0.000306 0.000499 0.000139 0.000195 -0.000026 11 C -0.002630 0.002134 0.000585 -0.000088 0.000050 12 H -0.000291 0.000347 -0.000015 0.000009 0.000019 13 H -0.000238 0.000215 0.000189 -0.000086 0.000077 14 H -0.000132 0.000069 0.000392 -0.000110 0.000005 15 C 0.008221 -0.000941 -0.000726 0.000075 -0.000004 16 H 0.000923 -0.000037 -0.000487 0.000114 0.000065 17 H 0.000680 -0.000066 -0.000204 -0.000052 -0.000004 18 H 0.002566 -0.000336 0.000189 -0.000031 -0.000012 19 O 0.483128 -0.177553 0.000105 -0.000010 0.000003 20 O -0.177553 0.872451 0.000062 -0.000062 -0.000003 21 O 0.000105 0.000062 0.001188 -0.000045 -0.000028 22 O -0.000010 -0.000062 -0.000045 -0.000360 0.000009 23 H 0.000003 -0.000003 -0.000028 0.000009 0.000052 Mulliken charges and spin densities: 1 2 1 H 0.314844 -0.002891 2 C -1.327605 0.000807 3 H 0.336213 -0.000020 4 H 0.151824 -0.004354 5 C 1.819004 -0.003589 6 C -0.622893 0.009004 7 H 0.378150 -0.007841 8 H 0.308949 0.002236 9 C 0.862055 -0.001467 10 H 0.323739 -0.000008 11 C -1.335646 0.000249 12 H 0.205005 -0.000140 13 H 0.279882 -0.000114 14 H 0.249763 0.000183 15 C -1.301034 0.009737 16 H 0.382381 -0.000373 17 H 0.255839 -0.000684 18 H 0.186012 0.000922 19 O -0.326221 0.299797 20 O -0.425628 0.698287 21 O -0.541284 0.000237 22 O -0.291107 0.000029 23 H 0.117758 -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 -0.524724 -0.006456 5 C 1.819004 -0.003589 6 C 0.064206 0.003399 9 C 1.185794 -0.001475 11 C -0.600996 0.000178 15 C -0.476802 0.009602 19 O -0.326221 0.299797 20 O -0.425628 0.698287 21 O -0.541284 0.000237 22 O -0.173349 0.000020 APT charges: 1 1 H 0.012173 2 C -0.046394 3 H 0.024711 4 H 0.002578 5 C 0.458281 6 C -0.070212 7 H 0.022673 8 H -0.000557 9 C 0.471094 10 H -0.023881 11 C -0.021291 12 H 0.011870 13 H 0.005822 14 H -0.015720 15 C -0.026982 16 H 0.044970 17 H 0.006486 18 H -0.001321 19 O -0.314456 20 O -0.150796 21 O -0.342318 22 O -0.296157 23 H 0.249430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.006933 5 C 0.458281 6 C -0.048096 9 C 0.447212 11 C -0.019319 15 C 0.023153 19 O -0.314456 20 O -0.150796 21 O -0.342318 22 O -0.046727 Electronic spatial extent (au): = 1669.6196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3456 Y= -0.1001 Z= 0.8480 Tot= 3.4528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2733 YY= -61.7799 ZZ= -60.9979 XY= 5.2160 XZ= 4.8891 YZ= -1.2066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5896 YY= -0.0962 ZZ= 0.6858 XY= 5.2160 XZ= 4.8891 YZ= -1.2066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.8933 YYY= 0.5508 ZZZ= -4.2765 XYY= -2.8481 XXY= 16.5709 XXZ= 0.5302 XZZ= -0.6488 YZZ= 0.1277 YYZ= 0.0306 XYZ= 1.3948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.8658 YYYY= -521.0414 ZZZZ= -280.9225 XXXY= -27.8480 XXXZ= 48.2635 YYYX= -17.7615 YYYZ= -0.6604 ZZZX= -4.9634 ZZZY= -2.7916 XXYY= -302.9997 XXZZ= -261.4761 YYZZ= -135.3670 XXYZ= -13.3556 YYXZ= 0.4086 ZZXY= -6.7342 N-N= 6.072895095830D+02 E-N=-2.472584154317D+03 KE= 5.340856768569D+02 Exact polarizability: 101.518 -2.587 95.231 2.253 -1.594 83.823 Approx polarizability: 99.170 -6.333 103.659 1.493 -3.381 97.484 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.30705 -0.10956 -0.10242 2 C(13) 0.00282 3.17187 1.13180 1.05802 3 H(1) -0.00045 -2.01027 -0.71732 -0.67056 4 H(1) -0.00027 -1.19541 -0.42655 -0.39875 5 C(13) -0.00937 -10.53312 -3.75848 -3.51347 6 C(13) 0.00233 2.61761 0.93403 0.87314 7 H(1) -0.00042 -1.86688 -0.66615 -0.62273 8 H(1) -0.00020 -0.88134 -0.31448 -0.29398 9 C(13) -0.00090 -1.01224 -0.36119 -0.33765 10 H(1) 0.00001 0.03166 0.01130 0.01056 11 C(13) 0.00056 0.63147 0.22532 0.21063 12 H(1) 0.00001 0.02881 0.01028 0.00961 13 H(1) -0.00001 -0.03919 -0.01398 -0.01307 14 H(1) 0.00010 0.45970 0.16403 0.15334 15 C(13) -0.00088 -0.98509 -0.35150 -0.32859 16 H(1) -0.00050 -2.23349 -0.79697 -0.74501 17 H(1) -0.00010 -0.44355 -0.15827 -0.14795 18 H(1) -0.00010 -0.44009 -0.15703 -0.14680 19 O(17) 0.04001 -24.25316 -8.65413 -8.08998 20 O(17) 0.04001 -24.25421 -8.65450 -8.09033 21 O(17) 0.00007 -0.04460 -0.01591 -0.01488 22 O(17) 0.00005 -0.03008 -0.01073 -0.01003 23 H(1) 0.00000 0.01285 0.00458 0.00429 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003393 -0.005691 0.009084 2 Atom -0.009583 -0.009073 0.018656 3 Atom 0.000035 -0.001990 0.001955 4 Atom -0.005545 -0.001502 0.007047 5 Atom 0.006940 -0.003292 -0.003647 6 Atom 0.008733 0.006143 -0.014876 7 Atom 0.016890 -0.006122 -0.010769 8 Atom 0.007894 -0.004924 -0.002970 9 Atom 0.004483 -0.002329 -0.002154 10 Atom 0.002413 -0.001956 -0.000457 11 Atom 0.002689 -0.001161 -0.001529 12 Atom 0.001910 -0.000586 -0.001323 13 Atom 0.001995 -0.001019 -0.000976 14 Atom 0.001304 -0.000684 -0.000620 15 Atom 0.000494 0.003750 -0.004244 16 Atom 0.000718 0.001392 -0.002110 17 Atom -0.000128 0.003880 -0.003752 18 Atom -0.003708 0.007942 -0.004234 19 Atom -0.031352 -0.583807 0.615159 20 Atom -0.106360 -0.993004 1.099364 21 Atom 0.001379 -0.000343 -0.001036 22 Atom 0.001713 -0.000515 -0.001199 23 Atom 0.001130 -0.000464 -0.000666 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000909 -0.008688 0.000486 2 Atom -0.004205 -0.005684 -0.002314 3 Atom -0.002367 -0.003995 0.002204 4 Atom -0.000755 -0.001188 0.007393 5 Atom -0.007291 -0.007186 0.003899 6 Atom 0.011178 0.000281 0.004046 7 Atom 0.005839 -0.002482 -0.000974 8 Atom -0.001028 0.004428 -0.000287 9 Atom -0.000349 -0.001581 0.000179 10 Atom 0.000171 -0.002477 -0.000086 11 Atom 0.001101 -0.000123 0.000035 12 Atom 0.001331 -0.000370 -0.000145 13 Atom 0.000417 0.000410 0.000049 14 Atom 0.000298 -0.000412 -0.000038 15 Atom -0.007076 -0.000152 0.001496 16 Atom -0.003492 -0.000785 0.001123 17 Atom -0.006061 0.001981 -0.002544 18 Atom -0.003507 -0.000549 0.002270 19 Atom 0.466446 1.029884 0.664514 20 Atom 0.853977 1.869791 1.155727 21 Atom -0.001122 -0.000860 0.000537 22 Atom -0.001047 0.000005 -0.000103 23 Atom -0.000570 0.000018 -0.000012 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -4.269 -1.523 -1.424 0.8660 0.2497 0.4332 1 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 -0.2028 0.9673 -0.1522 Bcc 0.0136 7.245 2.585 2.417 -0.4571 0.0440 0.8883 Baa -0.0145 -1.952 -0.696 -0.651 0.7444 0.6451 0.1724 2 C(13) Bbb -0.0053 -0.710 -0.253 -0.237 -0.6424 0.7623 -0.0788 Bcc 0.0198 2.662 0.950 0.888 -0.1823 -0.0521 0.9819 Baa -0.0036 -1.938 -0.692 -0.646 0.6825 0.6994 0.2121 3 H(1) Bbb -0.0027 -1.442 -0.514 -0.481 0.4282 -0.6178 0.6595 Bcc 0.0063 3.380 1.206 1.127 -0.5923 0.3594 0.7211 Baa -0.0058 -3.091 -1.103 -1.031 0.4083 0.8069 -0.4268 4 H(1) Bbb -0.0056 -3.006 -1.073 -1.003 0.9091 -0.3172 0.2701 Bcc 0.0114 6.098 2.176 2.034 -0.0826 0.4983 0.8631 Baa -0.0074 -0.993 -0.354 -0.331 0.1588 -0.5168 0.8413 5 C(13) Bbb -0.0070 -0.943 -0.337 -0.315 0.5686 0.7444 0.3500 Bcc 0.0144 1.936 0.691 0.646 0.8071 -0.4228 -0.4121 Baa -0.0158 -2.119 -0.756 -0.707 0.0917 -0.2257 0.9699 6 C(13) Bbb -0.0032 -0.423 -0.151 -0.141 -0.6700 0.7066 0.2278 Bcc 0.0189 2.542 0.907 0.848 0.7367 0.6707 0.0864 Baa -0.0110 -5.893 -2.103 -1.966 0.0625 0.1218 0.9906 7 H(1) Bbb -0.0075 -3.991 -1.424 -1.331 -0.2417 0.9648 -0.1034 Bcc 0.0185 9.884 3.527 3.297 0.9683 0.2330 -0.0898 Baa -0.0050 -2.675 -0.955 -0.892 0.1207 0.9850 -0.1231 8 H(1) Bbb -0.0045 -2.419 -0.863 -0.807 -0.3200 0.1560 0.9345 Bcc 0.0095 5.094 1.818 1.699 0.9397 -0.0734 0.3341 Baa -0.0026 -0.343 -0.122 -0.114 0.1785 -0.4233 0.8882 9 C(13) Bbb -0.0023 -0.309 -0.110 -0.103 0.1404 0.9044 0.4029 Bcc 0.0049 0.652 0.233 0.218 0.9739 -0.0528 -0.2209 Baa -0.0020 -1.048 -0.374 -0.350 -0.0972 0.9899 -0.1033 10 H(1) Bbb -0.0019 -1.005 -0.358 -0.335 0.4905 0.1379 0.8604 Bcc 0.0038 2.052 0.732 0.685 0.8660 0.0330 -0.4990 Baa -0.0016 -0.210 -0.075 -0.070 0.1471 -0.4716 0.8694 11 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 -0.2115 0.8437 0.4934 Bcc 0.0030 0.401 0.143 0.134 0.9663 0.2564 -0.0244 Baa -0.0014 -0.728 -0.260 -0.243 0.1209 -0.0217 0.9924 12 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.3898 0.9184 0.0676 Bcc 0.0025 1.348 0.481 0.450 0.9129 0.3950 -0.1026 Baa -0.0011 -0.574 -0.205 -0.192 -0.1506 0.9798 0.1318 13 H(1) Bbb -0.0010 -0.550 -0.196 -0.183 -0.1125 -0.1495 0.9823 Bcc 0.0021 1.124 0.401 0.375 0.9822 0.1331 0.1327 Baa -0.0007 -0.395 -0.141 -0.132 -0.2221 0.8412 -0.4930 14 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 0.0970 0.5222 0.8473 Bcc 0.0014 0.764 0.272 0.255 0.9702 0.1404 -0.1976 Baa -0.0056 -0.758 -0.270 -0.253 0.6345 0.5622 -0.5305 15 C(13) Bbb -0.0039 -0.517 -0.184 -0.172 0.4667 0.2685 0.8427 Bcc 0.0095 1.275 0.455 0.425 -0.6162 0.7822 0.0920 Baa -0.0026 -1.381 -0.493 -0.461 -0.5002 -0.6116 0.6130 16 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 0.5648 0.3061 0.7664 Bcc 0.0048 2.577 0.919 0.859 -0.6564 0.7295 0.1923 Baa -0.0047 -2.481 -0.885 -0.828 -0.6122 -0.2073 0.7631 17 H(1) Bbb -0.0044 -2.358 -0.841 -0.787 0.5484 0.5839 0.5986 Bcc 0.0091 4.839 1.727 1.614 -0.5697 0.7849 -0.2438 Baa -0.0047 -2.529 -0.902 -0.844 0.7467 0.3117 -0.5877 18 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 0.6111 0.0277 0.7911 Bcc 0.0093 4.972 1.774 1.658 -0.2628 0.9498 0.1697 Baa -0.8797 63.657 22.714 21.234 -0.0576 0.9264 -0.3721 19 O(17) Bbb -0.7847 56.778 20.260 18.939 0.8300 -0.1626 -0.5335 Bcc 1.6644 -120.435 -42.974 -40.173 0.5547 0.3396 0.7596 Baa -1.5145 109.590 39.104 36.555 -0.3557 0.9220 -0.1532 20 O(17) Bbb -1.4662 106.093 37.857 35.389 0.7526 0.1853 -0.6319 Bcc 2.9807 -215.683 -76.961 -71.944 0.5542 0.3401 0.7597 Baa -0.0014 0.099 0.035 0.033 0.1680 -0.3072 0.9367 21 O(17) Bbb -0.0009 0.063 0.023 0.021 0.4943 0.8484 0.1896 Bcc 0.0022 -0.162 -0.058 -0.054 0.8529 -0.4311 -0.2944 Baa -0.0012 0.089 0.032 0.030 0.0985 0.2817 0.9544 22 O(17) Bbb -0.0009 0.065 0.023 0.022 0.3554 0.8859 -0.2982 Bcc 0.0021 -0.154 -0.055 -0.051 0.9295 -0.3685 0.0128 Baa -0.0007 -0.356 -0.127 -0.119 0.0712 0.2544 0.9645 23 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 0.2972 0.9176 -0.2640 Bcc 0.0013 0.700 0.250 0.234 0.9522 -0.3054 0.0103 --------------------------------------------------------------------------------- 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 --- -7.5109 -4.6458 -3.5893 -0.0010 0.0008 0.0010 Low frequencies --- 43.8991 97.0678 118.7288 Diagonal vibrational polarizability: 16.7044513 45.5282079 37.6400939 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 -- 43.8917 97.0621 118.7248 Red. masses -- 4.3366 3.9993 7.2976 Frc consts -- 0.0049 0.0222 0.0606 IR Inten -- 2.0361 1.8044 1.3339 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.16 -0.04 -0.17 -0.04 0.00 -0.09 -0.23 -0.13 2 6 0.13 -0.14 0.05 -0.02 -0.02 0.00 0.06 -0.20 -0.09 3 1 0.17 -0.18 0.15 0.02 0.09 -0.02 0.14 -0.10 -0.04 4 1 0.15 -0.16 0.03 0.05 -0.15 0.04 0.15 -0.35 -0.10 5 6 0.02 -0.02 0.08 0.06 0.04 -0.01 0.01 -0.08 -0.06 6 6 0.00 0.00 0.10 0.00 0.15 -0.09 -0.05 -0.01 -0.08 7 1 -0.03 -0.01 0.14 -0.02 0.14 -0.25 -0.12 -0.04 -0.12 8 1 0.03 -0.03 0.08 -0.05 0.30 -0.04 -0.07 0.03 -0.06 9 6 -0.03 0.08 0.06 0.05 0.07 -0.03 -0.04 0.05 -0.03 10 1 -0.07 0.22 0.10 0.12 0.10 -0.04 0.00 0.06 -0.04 11 6 0.01 -0.01 0.15 0.12 -0.04 0.04 -0.11 0.08 0.05 12 1 0.02 0.00 0.32 0.19 0.00 0.11 -0.16 0.06 0.08 13 1 0.06 -0.17 0.11 0.09 -0.13 0.03 -0.13 0.05 0.05 14 1 -0.02 0.07 0.10 0.12 -0.06 0.05 -0.09 0.16 0.08 15 6 -0.02 0.01 0.21 0.19 0.07 0.02 0.02 -0.05 0.05 16 1 0.03 -0.03 0.33 0.09 0.06 -0.14 -0.03 -0.11 0.01 17 1 -0.13 0.09 0.23 0.40 0.12 0.00 0.10 0.03 0.04 18 1 0.01 -0.01 0.17 0.14 0.05 0.22 -0.01 -0.06 0.16 19 8 -0.04 0.05 -0.04 0.08 -0.04 0.06 -0.05 -0.06 -0.17 20 8 -0.01 0.03 -0.17 -0.10 -0.12 -0.01 0.37 0.18 0.29 21 8 -0.07 0.09 -0.14 -0.05 0.02 -0.02 0.02 0.08 -0.02 22 8 0.01 -0.08 -0.23 -0.28 -0.09 0.01 -0.22 -0.01 0.02 23 1 0.01 -0.09 -0.28 -0.27 -0.20 0.14 -0.21 0.02 0.21 4 5 6 A A A Frequencies -- 159.4736 179.0307 225.9517 Red. masses -- 2.7736 4.5573 1.0609 Frc consts -- 0.0416 0.0861 0.0319 IR Inten -- 1.7794 5.6528 5.6189 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.11 0.05 -0.22 -0.06 0.03 -0.12 -0.01 0.02 2 6 0.13 0.08 0.04 -0.20 -0.06 0.03 -0.02 -0.01 0.00 3 1 0.08 -0.07 0.07 -0.25 -0.06 -0.05 0.01 0.08 -0.02 4 1 0.04 0.26 0.00 -0.22 -0.06 0.13 0.03 -0.09 -0.01 5 6 0.05 -0.02 0.05 -0.03 -0.05 -0.01 -0.01 0.00 0.00 6 6 0.06 -0.07 0.13 0.05 -0.10 -0.09 -0.01 0.00 0.00 7 1 0.04 -0.08 0.27 0.06 -0.10 -0.07 -0.01 0.00 -0.02 8 1 0.15 -0.18 0.07 0.05 -0.11 -0.09 -0.03 0.02 0.01 9 6 -0.03 0.02 0.00 0.07 -0.01 -0.04 0.00 0.00 0.01 10 1 -0.15 -0.03 0.02 0.12 0.00 -0.05 -0.01 -0.01 0.01 11 6 -0.02 0.10 -0.17 -0.11 0.10 0.12 0.01 -0.01 -0.01 12 1 -0.13 0.06 -0.07 -0.25 0.04 0.16 -0.17 -0.07 0.48 13 1 0.21 0.12 -0.22 -0.19 0.05 0.13 0.40 -0.31 -0.17 14 1 -0.14 0.20 -0.35 -0.05 0.28 0.22 -0.19 0.35 -0.32 15 6 -0.04 -0.05 -0.03 -0.09 -0.06 -0.02 0.00 0.00 -0.01 16 1 0.03 -0.04 0.07 -0.16 -0.11 -0.09 -0.11 -0.05 -0.16 17 1 -0.19 -0.14 -0.01 0.00 -0.07 -0.03 0.18 0.00 -0.04 18 1 -0.01 -0.02 -0.20 -0.15 -0.01 0.06 -0.08 0.04 0.14 19 8 0.03 -0.01 0.02 0.11 0.11 0.16 -0.01 0.01 -0.01 20 8 0.02 -0.03 -0.05 0.02 0.03 -0.13 0.00 0.01 -0.01 21 8 0.01 0.04 0.00 0.24 0.07 -0.04 0.00 0.00 0.02 22 8 -0.18 -0.05 0.02 -0.07 -0.08 -0.02 0.03 0.02 0.03 23 1 -0.17 -0.09 0.16 -0.07 0.12 0.32 0.04 -0.18 -0.09 7 8 9 A A A Frequencies -- 230.2864 248.3650 268.8092 Red. masses -- 1.1928 2.8003 1.1283 Frc consts -- 0.0373 0.1018 0.0480 IR Inten -- 1.6310 30.8250 63.6509 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.01 -0.07 0.17 -0.02 -0.04 0.27 0.01 -0.08 2 6 -0.02 -0.01 -0.02 -0.06 -0.03 0.01 0.00 0.00 0.00 3 1 -0.08 -0.15 -0.01 -0.20 -0.27 -0.02 -0.13 -0.26 0.01 4 1 -0.10 0.09 0.02 -0.21 0.17 0.12 -0.16 0.23 0.06 5 6 -0.01 0.01 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.05 -0.01 -0.01 0.00 -0.02 0.02 0.00 7 1 0.00 0.02 -0.09 -0.07 -0.04 0.03 -0.03 0.01 -0.03 8 1 -0.03 0.06 -0.03 0.01 -0.03 -0.01 -0.03 0.04 0.00 9 6 0.02 0.00 -0.02 -0.04 0.03 -0.01 -0.03 0.00 0.00 10 1 0.05 -0.01 -0.03 -0.04 0.08 0.00 -0.02 0.01 0.00 11 6 0.01 -0.01 0.01 0.00 -0.05 0.06 0.00 -0.05 0.02 12 1 -0.05 -0.03 0.21 0.07 -0.02 0.06 -0.01 -0.05 0.18 13 1 0.13 -0.15 -0.05 -0.08 -0.11 0.07 0.09 -0.15 -0.02 14 1 -0.05 0.13 -0.08 0.03 -0.10 0.12 -0.05 0.04 -0.06 15 6 0.00 0.03 0.02 0.03 -0.07 -0.08 0.03 0.00 -0.02 16 1 0.29 0.17 0.43 0.10 0.01 -0.02 0.01 0.01 -0.06 17 1 -0.49 0.04 0.09 -0.07 -0.14 -0.07 0.08 -0.01 -0.02 18 1 0.23 -0.10 -0.39 0.08 -0.08 -0.21 0.03 -0.01 0.01 19 8 -0.01 -0.01 0.00 0.11 0.02 0.07 0.02 0.00 0.01 20 8 -0.03 -0.01 0.05 0.13 0.00 -0.09 0.03 0.00 -0.01 21 8 0.05 0.00 0.00 -0.14 0.00 0.00 -0.04 -0.01 0.00 22 8 0.00 -0.01 0.01 -0.04 0.17 0.05 0.00 0.00 -0.02 23 1 0.00 -0.12 0.00 0.00 -0.56 -0.40 -0.04 0.75 0.31 10 11 12 A A A Frequencies -- 275.1517 276.4682 325.3330 Red. masses -- 1.6223 1.9464 2.6303 Frc consts -- 0.0724 0.0877 0.1640 IR Inten -- 9.3009 3.8514 1.2884 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 -0.16 -0.33 -0.05 0.08 0.02 0.09 0.08 2 6 0.07 -0.02 -0.03 0.00 -0.03 0.00 0.17 0.08 -0.03 3 1 -0.06 -0.40 0.05 0.16 0.29 0.00 0.35 0.32 0.06 4 1 -0.13 0.30 -0.01 0.20 -0.31 -0.07 0.33 -0.08 -0.25 5 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 -0.01 6 6 0.02 0.00 -0.05 0.03 -0.03 0.00 0.00 0.02 -0.09 7 1 0.01 0.00 -0.08 0.01 -0.04 0.08 -0.02 0.01 -0.21 8 1 0.02 0.04 -0.04 0.07 -0.09 -0.02 0.00 0.15 -0.06 9 6 0.04 0.01 -0.04 0.02 0.04 -0.03 -0.03 -0.06 -0.09 10 1 0.06 0.03 -0.04 0.02 0.11 -0.01 0.04 -0.06 -0.10 11 6 0.04 0.00 0.02 0.14 -0.07 0.00 -0.17 -0.02 0.05 12 1 0.06 0.00 0.03 0.27 -0.01 0.07 -0.34 -0.09 0.15 13 1 -0.01 -0.04 0.02 0.16 -0.16 -0.02 -0.23 -0.10 0.05 14 1 0.06 -0.01 0.06 0.11 -0.16 -0.04 -0.12 0.22 0.13 15 6 -0.12 0.00 0.03 -0.13 -0.05 -0.01 -0.04 0.01 0.04 16 1 -0.29 -0.19 -0.14 -0.10 -0.12 0.11 -0.03 -0.07 0.13 17 1 0.11 0.04 0.00 -0.29 -0.09 0.01 -0.14 0.05 0.06 18 1 -0.29 0.13 0.26 -0.14 0.02 -0.14 -0.06 0.05 0.00 19 8 0.00 -0.02 0.00 0.01 -0.01 0.02 0.11 0.03 0.09 20 8 -0.08 -0.03 0.08 -0.02 -0.02 0.01 -0.01 -0.03 0.02 21 8 0.05 0.02 -0.02 0.00 0.04 -0.03 -0.07 -0.09 -0.02 22 8 -0.01 0.06 0.01 -0.05 0.13 0.01 0.00 0.03 0.00 23 1 0.01 -0.23 -0.09 -0.06 0.39 0.18 0.00 0.11 -0.02 13 14 15 A A A Frequencies -- 339.0959 371.4241 413.6084 Red. masses -- 3.2705 2.7646 2.3942 Frc consts -- 0.2216 0.2247 0.2413 IR Inten -- 3.7206 5.6369 2.3733 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.24 0.28 -0.05 0.20 0.24 -0.13 -0.04 -0.18 2 6 -0.04 0.17 0.06 -0.08 0.14 0.01 -0.08 -0.02 -0.13 3 1 -0.12 0.23 -0.07 -0.18 0.20 -0.17 -0.15 -0.05 -0.21 4 1 -0.11 0.31 0.01 -0.16 0.26 0.02 -0.10 -0.05 0.03 5 6 -0.01 -0.03 0.03 0.04 -0.06 -0.03 0.05 0.05 -0.12 6 6 0.04 -0.10 0.00 -0.04 0.08 -0.06 0.09 -0.10 0.06 7 1 0.10 -0.08 0.13 -0.14 0.04 -0.27 0.15 -0.07 0.46 8 1 0.16 -0.19 -0.05 -0.13 0.27 0.01 0.16 -0.49 -0.06 9 6 -0.01 -0.07 -0.10 0.03 0.05 0.04 0.01 0.02 0.02 10 1 -0.02 -0.02 -0.08 0.07 0.03 0.02 -0.02 0.03 0.03 11 6 -0.05 -0.12 0.04 0.05 0.07 -0.01 -0.01 0.05 0.02 12 1 -0.03 -0.11 0.11 0.05 0.07 -0.04 -0.09 0.01 0.02 13 1 -0.14 -0.23 0.03 0.09 0.12 -0.01 0.00 0.07 0.02 14 1 0.00 -0.07 0.11 0.03 0.05 -0.05 -0.01 0.13 0.02 15 6 0.11 0.03 0.14 -0.11 -0.05 0.12 0.00 0.10 0.07 16 1 0.10 0.05 0.12 -0.14 -0.27 0.27 -0.01 -0.04 0.18 17 1 0.23 0.19 0.14 -0.24 0.11 0.15 -0.03 0.34 0.09 18 1 0.14 -0.10 0.32 -0.20 0.05 0.16 -0.03 0.09 0.21 19 8 -0.10 -0.05 -0.10 0.04 -0.11 -0.05 0.12 0.00 -0.04 20 8 0.02 0.00 -0.04 0.13 -0.09 -0.05 -0.04 -0.04 0.04 21 8 0.10 -0.01 -0.09 -0.05 0.02 0.05 -0.10 -0.04 0.02 22 8 -0.07 0.14 0.03 0.04 -0.07 -0.02 -0.01 0.00 0.01 23 1 -0.05 -0.05 0.07 0.03 0.02 -0.04 -0.02 0.10 -0.02 16 17 18 A A A Frequencies -- 469.8667 517.9127 588.6058 Red. masses -- 2.9053 3.7318 3.3773 Frc consts -- 0.3779 0.5898 0.6894 IR Inten -- 9.8775 9.9316 5.2349 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.07 0.10 -0.15 -0.12 -0.21 -0.14 0.03 0.19 2 6 -0.03 -0.05 0.15 -0.02 -0.04 0.03 -0.01 0.00 0.02 3 1 -0.14 -0.09 0.04 -0.04 -0.11 0.06 -0.23 0.05 -0.33 4 1 -0.08 -0.08 0.38 0.02 -0.19 0.24 -0.12 0.05 0.31 5 6 0.10 0.05 0.10 0.03 0.17 0.04 0.21 -0.06 -0.04 6 6 0.15 0.07 0.00 -0.02 0.11 0.12 0.00 0.01 0.06 7 1 0.16 0.08 0.02 0.10 0.16 0.05 -0.10 -0.02 -0.30 8 1 0.27 0.10 -0.03 -0.04 0.12 0.13 -0.19 0.30 0.17 9 6 0.11 0.00 -0.09 -0.11 -0.06 0.01 -0.07 -0.05 0.09 10 1 0.14 0.00 -0.10 -0.22 -0.10 0.03 -0.19 -0.04 0.12 11 6 -0.02 0.08 0.05 -0.12 -0.14 -0.03 -0.07 -0.08 -0.02 12 1 -0.25 -0.01 0.08 -0.01 -0.10 0.01 -0.03 -0.07 -0.06 13 1 -0.13 0.07 0.08 -0.15 -0.22 -0.04 -0.03 -0.04 -0.02 14 1 0.07 0.36 0.19 -0.11 -0.23 -0.01 -0.11 -0.17 -0.07 15 6 -0.04 -0.01 -0.06 -0.09 0.20 -0.05 0.04 -0.14 0.02 16 1 -0.08 -0.04 -0.10 -0.16 0.04 -0.04 0.00 -0.28 0.06 17 1 -0.12 -0.25 -0.07 -0.19 0.11 -0.04 -0.04 -0.15 0.03 18 1 -0.11 0.17 -0.24 -0.21 0.39 -0.11 -0.04 0.01 -0.03 19 8 -0.07 -0.04 -0.12 0.08 -0.10 -0.04 0.12 0.12 -0.14 20 8 -0.02 0.00 0.00 0.11 -0.11 -0.03 -0.14 0.07 0.07 21 8 -0.08 -0.11 -0.02 0.13 0.05 -0.03 0.04 0.05 -0.01 22 8 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 23 1 -0.02 0.11 -0.02 0.01 -0.11 0.06 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 605.3069 767.8023 814.4655 Red. masses -- 2.6691 3.8487 3.9667 Frc consts -- 0.5762 1.3368 1.5503 IR Inten -- 0.4532 0.8732 11.8509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.09 0.12 0.00 0.33 -0.04 -0.02 0.13 2 6 -0.02 0.00 -0.04 0.03 -0.03 0.26 0.07 -0.02 0.05 3 1 0.01 -0.02 0.00 0.11 -0.01 0.36 -0.10 -0.01 -0.19 4 1 0.00 -0.02 -0.05 0.04 0.02 0.13 0.00 -0.02 0.30 5 6 -0.04 0.01 -0.01 -0.10 0.00 0.02 0.23 -0.06 -0.10 6 6 -0.03 -0.03 0.07 -0.07 -0.19 -0.17 0.05 -0.15 -0.12 7 1 0.07 0.02 -0.33 -0.10 -0.20 -0.17 -0.03 -0.18 -0.26 8 1 -0.36 0.24 0.22 -0.15 -0.17 -0.15 -0.03 -0.03 -0.07 9 6 0.10 -0.16 0.17 -0.01 -0.02 0.05 0.01 -0.03 0.06 10 1 0.00 0.04 0.25 0.12 0.06 0.03 0.07 0.01 0.05 11 6 0.05 0.05 0.04 0.02 0.02 0.02 -0.04 -0.05 0.00 12 1 -0.26 -0.08 -0.20 0.08 0.04 -0.07 -0.03 -0.05 -0.09 13 1 0.24 0.43 0.07 0.20 0.14 0.00 0.10 0.07 -0.01 14 1 -0.03 0.21 -0.10 -0.09 -0.11 -0.15 -0.13 -0.13 -0.14 15 6 -0.01 0.04 -0.01 -0.04 0.14 -0.03 0.04 0.17 -0.08 16 1 0.01 0.06 0.00 0.01 0.38 -0.12 -0.04 -0.23 0.10 17 1 0.01 0.08 0.00 0.07 0.12 -0.05 -0.16 0.34 -0.04 18 1 0.02 0.00 0.02 0.06 0.00 -0.03 -0.15 0.42 -0.04 19 8 0.00 -0.02 0.02 0.17 0.02 -0.16 -0.21 -0.01 0.15 20 8 0.02 -0.01 -0.01 -0.03 -0.02 0.03 0.03 0.01 -0.03 21 8 0.02 -0.10 -0.12 -0.04 0.04 0.03 -0.05 0.09 0.06 22 8 -0.06 0.12 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.03 23 1 -0.06 0.06 0.02 -0.01 0.02 -0.04 -0.01 0.03 -0.06 22 23 24 A A A Frequencies -- 856.4720 904.7861 949.0743 Red. masses -- 3.5769 1.5565 2.0552 Frc consts -- 1.5459 0.7508 1.0907 IR Inten -- 5.5083 0.6029 10.9328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.16 0.05 0.00 0.04 0.03 0.00 0.08 2 6 0.05 -0.02 0.05 0.00 0.00 0.06 0.01 -0.01 0.07 3 1 -0.07 0.01 -0.13 0.04 -0.01 0.11 0.02 -0.02 0.09 4 1 -0.01 0.01 0.22 0.01 0.00 0.02 0.02 -0.02 0.05 5 6 0.09 -0.05 -0.06 0.02 0.03 -0.04 -0.01 -0.03 -0.07 6 6 -0.19 -0.03 0.07 -0.11 0.11 -0.06 -0.10 0.03 0.07 7 1 -0.39 -0.11 0.10 -0.04 0.13 0.48 -0.18 -0.01 0.15 8 1 -0.23 -0.08 0.06 0.05 -0.40 -0.22 -0.21 -0.11 0.07 9 6 -0.11 0.10 -0.08 0.01 0.00 0.04 0.07 -0.06 -0.04 10 1 -0.23 0.07 -0.05 0.27 0.14 0.01 -0.02 -0.32 -0.08 11 6 0.08 0.15 0.03 -0.02 -0.06 0.03 0.08 -0.01 -0.08 12 1 0.34 0.27 0.21 -0.19 -0.14 -0.20 -0.19 -0.12 0.11 13 1 -0.03 -0.11 0.00 0.20 0.26 0.04 -0.33 -0.17 0.00 14 1 0.15 0.03 0.13 -0.15 -0.01 -0.18 0.34 0.37 0.32 15 6 0.02 0.08 -0.04 0.05 -0.06 0.00 0.00 0.00 -0.05 16 1 -0.02 -0.09 0.04 -0.02 -0.29 0.07 0.03 -0.12 0.10 17 1 -0.07 0.19 -0.02 -0.09 -0.04 0.02 -0.04 0.27 -0.02 18 1 -0.07 0.19 0.00 -0.08 0.12 0.00 -0.01 -0.06 0.11 19 8 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 8 0.07 -0.20 -0.15 0.03 -0.03 -0.02 0.02 0.02 0.12 22 8 0.03 -0.03 0.10 0.00 0.01 0.00 -0.03 0.04 -0.12 23 1 0.03 -0.04 0.11 0.00 -0.02 0.03 -0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 954.4188 980.0290 1017.0343 Red. masses -- 1.4210 2.6771 1.9980 Frc consts -- 0.7626 1.5149 1.2177 IR Inten -- 0.1557 3.4889 1.5273 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.06 0.47 0.06 0.00 0.14 0.20 0.04 0.44 2 6 0.02 -0.09 -0.07 0.00 -0.03 0.05 -0.04 -0.09 0.05 3 1 -0.09 0.18 -0.41 0.03 0.01 0.06 0.10 0.12 0.10 4 1 -0.13 0.21 -0.17 -0.01 0.02 -0.04 -0.06 0.14 -0.36 5 6 0.01 -0.06 0.04 -0.02 -0.06 -0.06 -0.02 -0.08 -0.08 6 6 -0.04 0.03 0.01 0.03 0.03 0.07 0.12 0.10 0.04 7 1 -0.11 0.00 0.14 -0.15 -0.04 -0.03 0.17 0.12 0.03 8 1 0.03 -0.07 -0.03 -0.04 0.11 0.10 0.14 0.11 0.04 9 6 0.02 0.00 -0.01 0.08 0.07 -0.01 -0.02 0.05 0.04 10 1 0.08 0.00 -0.02 -0.02 0.29 0.06 -0.03 0.02 0.05 11 6 0.01 -0.03 -0.01 0.01 -0.13 -0.05 -0.08 0.02 0.01 12 1 -0.12 -0.09 -0.05 -0.45 -0.33 -0.17 0.18 0.12 0.04 13 1 -0.02 0.05 0.02 -0.18 0.08 0.03 0.06 -0.08 -0.04 14 1 0.03 0.09 0.02 0.09 0.28 0.07 -0.16 -0.25 -0.11 15 6 -0.03 0.09 0.05 -0.05 0.02 -0.06 -0.03 0.02 -0.09 16 1 -0.07 0.33 -0.22 0.06 0.11 0.07 0.06 0.00 0.10 17 1 0.06 -0.32 0.01 0.05 0.36 -0.05 -0.01 0.42 -0.06 18 1 0.02 0.17 -0.23 0.06 -0.23 0.15 0.03 -0.18 0.16 19 8 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 8 0.01 0.00 0.02 -0.06 0.10 -0.15 0.04 -0.08 0.03 22 8 0.00 0.01 -0.02 0.05 -0.08 0.17 -0.02 0.03 -0.05 23 1 0.00 -0.01 0.00 0.03 0.06 -0.01 -0.01 -0.03 0.05 28 29 30 A A A Frequencies -- 1025.3055 1073.1407 1122.1654 Red. masses -- 1.3974 1.9413 2.0118 Frc consts -- 0.8655 1.3172 1.4926 IR Inten -- 1.4057 5.9758 6.7608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.04 -0.15 0.10 0.00 -0.26 0.01 0.00 -0.06 2 6 0.08 0.04 -0.01 -0.10 0.04 -0.02 0.00 0.02 0.04 3 1 -0.15 -0.08 -0.25 0.14 -0.04 0.34 0.02 -0.03 0.10 4 1 0.02 -0.08 0.46 0.04 -0.07 -0.31 0.03 -0.04 0.10 5 6 0.00 -0.01 0.00 0.05 -0.03 0.05 0.04 0.03 -0.09 6 6 -0.01 0.01 0.01 0.00 -0.08 0.06 0.02 0.01 -0.06 7 1 -0.21 -0.07 0.05 -0.44 -0.25 -0.13 0.08 0.04 0.07 8 1 0.16 0.08 -0.01 0.02 0.19 0.12 -0.43 -0.26 -0.02 9 6 0.00 0.06 -0.02 0.04 0.17 -0.02 0.11 0.09 0.14 10 1 0.19 0.09 -0.05 0.16 0.25 -0.02 -0.08 0.09 0.19 11 6 -0.02 -0.03 0.02 -0.03 -0.07 -0.01 -0.08 0.00 -0.11 12 1 -0.05 -0.05 -0.11 -0.17 -0.14 -0.13 0.05 0.06 0.16 13 1 0.11 0.12 0.02 -0.03 0.05 0.01 -0.33 -0.39 -0.12 14 1 -0.11 -0.06 -0.12 -0.07 0.00 -0.08 0.04 -0.13 0.09 15 6 -0.09 -0.02 -0.01 0.04 0.04 0.02 -0.04 -0.02 0.08 16 1 0.07 0.33 -0.01 -0.03 -0.06 -0.03 -0.04 0.24 -0.14 17 1 0.17 0.17 -0.03 -0.06 -0.09 0.02 0.14 -0.31 0.03 18 1 0.15 -0.42 0.13 -0.07 0.25 -0.09 0.09 -0.12 -0.12 19 8 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 0.00 0.02 20 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 21 8 0.03 -0.05 0.04 0.03 -0.08 0.06 0.00 -0.05 -0.03 22 8 -0.01 0.02 -0.05 -0.01 0.02 -0.05 0.00 0.01 0.00 23 1 0.00 -0.03 0.03 0.00 -0.05 0.06 0.00 -0.01 0.06 31 32 33 A A A Frequencies -- 1161.1002 1172.2472 1228.1392 Red. masses -- 2.0920 2.0232 2.1644 Frc consts -- 1.6617 1.6380 1.9234 IR Inten -- 4.3759 50.4500 11.7001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.01 0.13 -0.12 0.00 0.19 -0.06 -0.01 -0.17 2 6 0.06 -0.03 -0.03 0.08 -0.03 0.00 0.00 0.03 -0.04 3 1 -0.10 0.03 -0.28 -0.09 0.02 -0.26 -0.04 -0.03 -0.07 4 1 -0.07 0.08 0.17 -0.06 0.09 0.21 0.02 -0.02 -0.02 5 6 -0.12 0.03 0.07 -0.13 0.06 0.01 -0.01 -0.09 0.15 6 6 -0.06 -0.04 0.07 0.05 -0.05 -0.06 0.01 0.04 -0.11 7 1 0.01 -0.02 0.00 0.34 0.07 -0.14 -0.37 -0.12 0.16 8 1 -0.15 0.06 0.12 -0.10 0.02 -0.01 0.55 0.03 -0.24 9 6 0.19 0.02 -0.02 -0.09 0.14 0.04 -0.02 -0.03 0.19 10 1 0.48 0.08 -0.08 -0.37 0.29 0.15 -0.01 -0.15 0.16 11 6 -0.11 0.02 -0.03 0.06 -0.06 -0.03 0.01 0.02 -0.08 12 1 0.18 0.14 0.05 -0.25 -0.18 -0.06 -0.04 0.00 0.19 13 1 -0.03 -0.27 -0.11 -0.15 0.10 0.05 -0.23 -0.18 -0.05 14 1 -0.13 -0.31 -0.08 0.10 0.25 0.06 0.16 0.02 0.16 15 6 0.07 -0.01 -0.05 0.06 -0.03 -0.02 0.01 0.02 -0.06 16 1 0.01 -0.31 0.10 -0.01 -0.25 0.05 0.05 -0.02 0.07 17 1 -0.18 0.13 0.00 -0.14 0.00 0.02 -0.07 0.24 -0.03 18 1 -0.11 0.17 0.09 -0.08 0.13 0.05 -0.07 0.08 0.08 19 8 0.03 -0.03 0.00 0.01 -0.03 0.01 0.03 -0.03 -0.01 20 8 -0.01 0.03 0.00 0.00 0.02 -0.01 -0.02 0.04 0.00 21 8 -0.03 0.01 -0.02 0.04 -0.06 0.04 0.01 -0.01 -0.05 22 8 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 23 1 0.00 0.04 -0.03 0.01 -0.06 0.08 0.00 -0.03 0.08 34 35 36 A A A Frequencies -- 1277.3703 1285.5955 1328.0497 Red. masses -- 4.2652 3.6965 1.3603 Frc consts -- 4.1003 3.5996 1.4136 IR Inten -- 7.7238 14.0982 4.8524 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.01 0.13 -0.14 0.00 -0.06 0.09 0.02 0.06 2 6 -0.03 -0.09 -0.05 0.05 0.06 0.03 -0.02 -0.01 -0.01 3 1 0.04 0.25 -0.19 -0.06 -0.18 0.05 0.08 0.06 0.08 4 1 -0.12 0.20 -0.34 0.06 -0.10 0.29 -0.03 0.00 0.03 5 6 0.11 0.23 0.20 -0.16 -0.16 -0.13 0.05 0.03 -0.03 6 6 -0.06 -0.07 -0.06 0.01 0.02 0.05 -0.07 -0.05 0.04 7 1 -0.07 -0.07 -0.02 0.13 0.07 -0.03 0.38 0.13 -0.11 8 1 -0.14 -0.10 -0.04 0.52 0.26 -0.02 0.25 0.15 0.01 9 6 0.00 0.01 0.02 -0.01 0.00 0.05 -0.09 -0.02 0.04 10 1 0.03 0.11 0.04 0.20 -0.02 -0.01 0.65 0.39 -0.04 11 6 0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 0.01 -0.07 12 1 -0.03 -0.01 0.03 0.00 0.01 0.06 0.01 0.02 0.15 13 1 -0.08 -0.04 -0.01 -0.05 -0.03 -0.02 -0.13 -0.02 -0.03 14 1 0.04 0.02 0.03 0.05 0.01 0.05 0.14 0.11 0.13 15 6 -0.03 -0.07 -0.10 0.08 0.04 0.04 -0.02 -0.01 0.01 16 1 0.17 -0.11 0.29 -0.12 -0.13 -0.17 0.01 0.05 0.00 17 1 0.08 0.23 -0.07 -0.16 -0.15 0.05 0.07 0.00 0.00 18 1 0.02 -0.31 0.29 -0.05 0.30 -0.16 0.03 -0.06 -0.03 19 8 -0.08 0.21 -0.05 -0.06 0.24 -0.05 0.01 -0.03 0.01 20 8 0.08 -0.22 0.04 0.07 -0.21 0.05 -0.01 0.03 -0.01 21 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 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 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 37 38 39 A A A Frequencies -- 1339.2441 1380.5393 1399.7604 Red. masses -- 1.6854 1.2302 1.1680 Frc consts -- 1.7810 1.3814 1.3483 IR Inten -- 10.7979 9.5007 59.0850 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 -0.26 -0.02 0.00 0.00 0.01 0.01 0.02 2 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 -0.10 -0.09 -0.06 0.02 0.01 0.01 0.01 0.00 0.01 4 1 0.09 -0.09 -0.10 -0.02 0.02 0.04 0.00 -0.01 0.00 5 6 0.05 -0.17 0.12 -0.02 0.00 0.00 0.01 0.00 0.01 6 6 -0.07 0.02 -0.02 0.03 0.04 -0.01 -0.01 -0.02 0.00 7 1 0.62 0.29 0.05 -0.27 -0.09 0.02 0.12 0.04 0.02 8 1 -0.28 -0.16 0.00 0.03 -0.06 -0.03 0.00 0.06 0.01 9 6 0.03 0.01 -0.04 0.02 -0.10 -0.03 -0.01 0.06 0.04 10 1 -0.15 0.26 0.06 -0.20 0.69 0.22 0.09 -0.35 -0.09 11 6 -0.01 -0.01 0.00 -0.03 0.01 -0.03 0.02 -0.01 0.01 12 1 0.04 0.01 -0.04 0.15 0.09 0.09 -0.08 -0.05 -0.03 13 1 0.01 -0.01 0.00 0.09 0.03 -0.05 -0.10 -0.03 0.03 14 1 -0.02 0.04 -0.02 0.09 0.04 0.14 -0.05 -0.01 -0.08 15 6 -0.01 0.01 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 16 1 0.08 0.21 -0.02 -0.04 -0.07 -0.01 0.01 0.04 -0.01 17 1 -0.01 0.26 -0.01 -0.03 -0.05 0.00 0.00 0.04 0.00 18 1 -0.10 0.14 0.01 0.04 -0.04 0.01 -0.02 0.01 0.00 19 8 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.03 0.00 0.05 0.05 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.03 23 1 0.00 0.01 -0.02 -0.06 0.20 -0.44 -0.12 0.38 -0.80 40 41 42 A A A Frequencies -- 1406.3214 1414.5535 1416.2357 Red. masses -- 1.4030 1.4910 1.3038 Frc consts -- 1.6348 1.7578 1.5408 IR Inten -- 15.8007 22.7213 20.1034 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.12 -0.35 0.05 -0.13 -0.33 -0.01 0.02 0.07 2 6 0.02 0.00 0.09 0.01 -0.03 0.11 0.00 0.00 -0.02 3 1 -0.21 0.10 -0.33 -0.16 0.22 -0.31 0.02 -0.04 0.05 4 1 0.06 0.08 -0.28 0.03 0.13 -0.32 0.00 -0.02 0.04 5 6 -0.03 -0.01 0.00 0.01 0.07 -0.07 0.00 0.00 0.01 6 6 0.12 0.03 0.00 -0.09 -0.03 0.02 -0.01 -0.01 0.00 7 1 -0.20 -0.09 0.03 0.05 0.02 -0.09 0.04 0.01 0.00 8 1 -0.44 -0.15 0.09 0.46 0.14 -0.07 -0.01 0.01 0.00 9 6 -0.10 -0.02 0.01 0.07 0.01 0.00 0.03 0.05 0.02 10 1 0.45 -0.01 -0.12 -0.28 0.01 0.09 -0.01 -0.24 -0.04 11 6 0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.09 -0.11 -0.04 12 1 0.05 0.02 0.11 0.04 0.01 -0.03 0.51 0.17 0.20 13 1 -0.03 0.11 0.02 0.08 0.00 -0.02 0.28 0.48 0.00 14 1 0.05 0.07 0.04 0.01 0.00 0.04 0.12 0.42 0.27 15 6 0.02 -0.02 0.01 0.01 -0.08 0.04 0.00 0.00 0.00 16 1 0.02 0.10 -0.09 0.01 0.21 -0.19 0.01 -0.01 0.03 17 1 -0.09 0.10 0.03 -0.03 0.23 0.06 0.01 -0.02 -0.01 18 1 -0.07 0.11 0.00 -0.08 0.15 -0.14 -0.01 0.00 0.02 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1429.2452 1482.4165 1489.4706 Red. masses -- 1.2661 1.0767 1.0519 Frc consts -- 1.5238 1.3941 1.3750 IR Inten -- 12.3790 1.3655 0.2482 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 -0.26 -0.02 -0.01 0.00 0.47 0.04 -0.10 2 6 0.01 0.00 0.07 0.00 0.00 0.01 -0.04 -0.01 -0.01 3 1 -0.18 0.05 -0.24 -0.03 -0.02 -0.02 0.05 0.32 -0.12 4 1 0.08 0.02 -0.25 0.01 0.01 -0.04 0.04 -0.23 0.24 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.03 0.00 0.01 0.01 -0.04 -0.06 0.00 -0.01 -0.02 7 1 0.12 0.05 -0.07 0.04 -0.02 0.61 0.03 0.00 0.15 8 1 0.10 -0.02 -0.03 -0.17 0.56 0.15 -0.05 0.13 0.03 9 6 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.02 -0.04 0.00 -0.01 0.04 0.01 -0.02 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 12 1 0.00 0.00 -0.01 0.01 0.01 -0.12 0.07 0.02 -0.14 13 1 -0.01 0.00 0.00 0.09 -0.10 -0.04 0.00 -0.09 -0.01 14 1 -0.01 0.01 -0.01 0.04 0.06 0.07 -0.02 0.12 -0.01 15 6 -0.02 0.12 -0.03 -0.02 0.00 0.02 0.03 0.02 0.00 16 1 -0.13 -0.47 0.25 -0.05 -0.15 0.06 -0.17 0.00 -0.33 17 1 0.13 -0.42 -0.08 0.26 0.14 -0.02 -0.44 -0.01 0.06 18 1 0.27 -0.37 0.07 0.08 0.02 -0.30 0.10 -0.21 0.21 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 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 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 46 47 48 A A A Frequencies -- 1495.0647 1497.0605 1509.1444 Red. masses -- 1.0558 1.0460 1.0579 Frc consts -- 1.3904 1.3813 1.4195 IR Inten -- 3.0182 6.0611 10.6656 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.08 -0.16 0.07 0.00 -0.02 0.18 -0.08 -0.31 2 6 0.01 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 0.00 3 1 0.23 0.20 0.15 0.03 0.07 0.00 0.26 0.50 0.02 4 1 -0.24 0.32 0.13 -0.01 -0.02 0.06 -0.21 0.17 0.32 5 6 0.00 -0.02 0.03 0.00 -0.01 0.01 -0.02 -0.04 -0.02 6 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 7 1 0.00 0.01 -0.15 0.05 0.02 0.06 0.01 0.01 0.04 8 1 -0.02 -0.18 -0.04 -0.06 0.04 0.02 -0.03 0.03 0.01 9 6 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 10 1 0.03 -0.04 -0.01 -0.07 -0.04 -0.02 -0.04 -0.03 -0.01 11 6 0.01 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.00 12 1 0.12 0.04 -0.09 -0.30 -0.10 0.56 -0.04 -0.01 0.04 13 1 -0.12 -0.05 0.03 0.06 0.42 0.05 0.04 0.04 0.00 14 1 -0.08 0.16 -0.12 0.08 -0.49 0.10 0.01 -0.06 0.02 15 6 0.00 0.01 0.03 0.00 0.01 0.01 -0.02 0.00 -0.02 16 1 -0.25 -0.24 -0.22 -0.13 -0.10 -0.15 0.22 0.09 0.34 17 1 0.05 0.32 0.04 -0.05 0.13 0.02 0.24 -0.20 -0.06 18 1 0.23 -0.14 -0.38 0.11 -0.10 -0.12 -0.18 0.21 0.07 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 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 1510.4058 1519.6969 3057.0054 Red. masses -- 1.0549 1.0626 1.0359 Frc consts -- 1.4179 1.4459 5.7040 IR Inten -- 1.4669 10.7286 12.1932 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.03 -0.04 0.43 0.10 0.10 0.00 0.03 -0.01 2 6 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 0.06 0.00 0.07 -0.12 0.05 -0.18 0.03 -0.01 -0.02 4 1 -0.08 0.14 -0.01 0.19 -0.39 0.12 -0.03 -0.02 -0.01 5 6 0.01 -0.01 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.01 7 1 0.04 0.02 -0.08 -0.06 -0.01 -0.24 0.05 -0.11 0.00 8 1 -0.03 -0.08 -0.01 0.02 -0.24 -0.05 -0.03 0.03 -0.11 9 6 -0.03 0.03 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.05 -0.08 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.05 11 6 -0.04 0.03 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.01 12 1 -0.23 -0.08 -0.26 -0.03 -0.01 -0.09 -0.22 0.49 -0.02 13 1 0.58 -0.24 -0.21 0.12 -0.08 -0.05 0.12 -0.12 0.53 14 1 0.28 -0.13 0.47 0.05 0.00 0.09 0.50 -0.01 -0.34 15 6 0.01 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 16 1 -0.04 0.00 -0.08 -0.01 -0.15 0.12 0.00 0.00 0.00 17 1 -0.10 0.00 0.01 0.35 0.21 -0.02 0.00 0.00 0.00 18 1 0.03 -0.06 0.06 0.03 0.10 -0.38 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 0.00 0.00 0.00 23 1 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.7803 3064.8245 3067.7514 Red. masses -- 1.0361 1.0428 1.0540 Frc consts -- 5.7226 5.7714 5.8444 IR Inten -- 10.6492 20.4055 1.1323 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.49 -0.12 -0.02 0.15 -0.04 -0.02 0.18 -0.05 2 6 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.02 3 1 0.39 -0.19 -0.27 0.11 -0.06 -0.08 0.13 -0.07 -0.09 4 1 -0.46 -0.28 -0.11 -0.13 -0.08 -0.03 -0.16 -0.10 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.02 0.03 0.01 -0.03 -0.05 7 1 0.03 -0.06 0.00 0.12 -0.28 0.01 -0.21 0.52 -0.01 8 1 -0.02 0.02 -0.08 -0.08 0.08 -0.32 0.14 -0.15 0.56 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.03 -0.03 0.11 0.04 -0.04 0.14 -0.04 0.04 -0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 13 1 -0.01 0.01 -0.05 -0.02 0.02 -0.07 0.02 -0.02 0.09 14 1 -0.04 0.00 0.03 -0.05 0.00 0.03 0.07 0.00 -0.05 15 6 0.00 -0.02 0.01 0.01 0.04 -0.02 0.00 0.02 -0.01 16 1 -0.14 0.06 0.08 0.29 -0.12 -0.16 0.15 -0.06 -0.08 17 1 -0.03 0.01 -0.23 0.07 -0.03 0.50 0.03 -0.02 0.24 18 1 0.21 0.14 0.07 -0.44 -0.30 -0.15 -0.23 -0.15 -0.08 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 -- 3076.3785 3118.0888 3136.7849 Red. masses -- 1.0829 1.1032 1.1029 Frc consts -- 6.0385 6.3193 6.3939 IR Inten -- 11.1231 5.8618 17.3682 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.07 0.02 0.00 0.02 0.00 0.00 0.01 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 4 1 0.07 0.04 0.02 0.03 0.01 0.01 -0.02 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.01 -0.03 0.06 -0.05 0.00 0.00 0.00 7 1 -0.11 0.27 0.00 0.25 -0.63 -0.01 0.02 -0.04 0.00 8 1 0.02 -0.02 0.07 0.16 -0.16 0.66 0.00 0.00 0.01 9 6 -0.02 0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.22 -0.22 0.88 0.03 -0.03 0.13 -0.01 0.01 -0.05 11 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.06 0.03 0.06 12 1 -0.02 0.03 0.00 -0.05 0.11 0.00 0.21 -0.49 0.03 13 1 -0.02 0.03 -0.10 -0.03 0.03 -0.12 -0.09 0.08 -0.30 14 1 0.05 0.00 -0.04 0.00 0.00 0.01 0.64 0.00 -0.43 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.03 18 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3138.8376 3139.9052 3142.4777 Red. masses -- 1.1029 1.1022 1.1024 Frc consts -- 6.4020 6.4022 6.4138 IR Inten -- 3.3587 26.1328 24.5423 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.11 0.03 0.01 -0.05 0.01 -0.04 0.21 -0.05 2 6 0.03 0.01 -0.01 0.01 0.01 0.00 -0.08 -0.03 0.02 3 1 -0.16 0.09 0.12 -0.05 0.03 0.04 0.40 -0.21 -0.29 4 1 -0.25 -0.16 -0.07 -0.09 -0.06 -0.02 0.58 0.36 0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 0.03 0.00 0.04 -0.10 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 -0.01 0.02 -0.03 0.11 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.01 -0.05 0.03 -0.03 0.13 -0.01 0.01 -0.04 11 6 0.02 -0.03 0.03 -0.02 0.05 -0.05 0.00 0.00 0.01 12 1 -0.15 0.34 -0.01 0.21 -0.47 0.01 -0.02 0.05 0.00 13 1 -0.09 0.07 -0.36 0.14 -0.12 0.58 -0.02 0.01 -0.07 14 1 0.04 -0.01 -0.02 -0.11 0.01 0.06 0.02 0.00 -0.01 15 6 -0.04 -0.02 -0.05 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 16 1 0.05 -0.03 -0.04 0.03 -0.02 -0.03 -0.03 0.01 0.01 17 1 0.06 -0.04 0.53 0.04 -0.03 0.37 0.04 -0.02 0.31 18 1 0.41 0.28 0.13 0.29 0.19 0.09 0.21 0.15 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3148.6583 3168.4989 3837.4599 Red. masses -- 1.1032 1.1006 1.0685 Frc consts -- 6.4441 6.5104 9.2704 IR Inten -- 8.8145 3.5422 41.4050 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.75 -0.20 0.00 -0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.44 0.21 0.31 0.05 -0.03 -0.04 0.00 0.00 0.00 4 1 0.17 0.08 0.04 0.03 0.02 0.01 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 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.07 0.01 0.05 0.00 0.00 0.00 16 1 0.04 -0.02 -0.02 0.73 -0.33 -0.41 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.06 0.02 -0.32 0.00 0.00 0.00 18 1 0.03 0.02 0.01 0.21 0.15 0.08 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 0.06 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 -0.08 0.06 ------------------- - 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 -- 872.895402130.178362447.93238 X 0.99861 0.04853 0.02049 Y -0.04839 0.99880 -0.00715 Z -0.02081 0.00615 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09923 0.04066 0.03538 Rotational constants (GHZ): 2.06753 0.84723 0.73725 Zero-point vibrational energy 509125.7 (Joules/Mol) 121.68397 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.15 139.65 170.82 229.45 257.58 (Kelvin) 325.09 331.33 357.34 386.76 395.88 397.78 468.08 487.88 534.40 595.09 676.03 745.16 846.87 870.90 1104.69 1171.83 1232.27 1301.78 1365.50 1373.19 1410.04 1463.28 1475.18 1544.01 1614.54 1670.56 1686.60 1767.02 1837.85 1849.68 1910.76 1926.87 1986.29 2013.94 2023.38 2035.22 2037.64 2056.36 2132.86 2143.01 2151.06 2153.93 2171.32 2173.13 2186.50 4398.34 4405.21 4409.59 4413.80 4426.22 4486.23 4513.13 4516.08 4517.62 4521.32 4530.21 4558.76 5521.24 Zero-point correction= 0.193916 (Hartree/Particle) Thermal correction to Energy= 0.206025 Thermal correction to Enthalpy= 0.206969 Thermal correction to Gibbs Free Energy= 0.155856 Sum of electronic and zero-point Energies= -536.992366 Sum of electronic and thermal Energies= -536.980256 Sum of electronic and thermal Enthalpies= -536.979312 Sum of electronic and thermal Free Energies= -537.030426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.283 44.208 107.578 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.899 Vibrational 127.505 38.246 35.392 Vibration 1 0.595 1.980 5.075 Vibration 2 0.603 1.951 3.512 Vibration 3 0.609 1.934 3.121 Vibration 4 0.621 1.892 2.556 Vibration 5 0.629 1.868 2.339 Vibration 6 0.650 1.801 1.911 Vibration 7 0.652 1.795 1.877 Vibration 8 0.662 1.765 1.742 Vibration 9 0.673 1.731 1.604 Vibration 10 0.677 1.719 1.564 Vibration 11 0.678 1.717 1.555 Vibration 12 0.709 1.625 1.283 Vibration 13 0.719 1.597 1.216 Vibration 14 0.743 1.531 1.074 Vibration 15 0.777 1.441 0.914 Vibration 16 0.827 1.317 0.738 Vibration 17 0.873 1.210 0.615 Vibration 18 0.946 1.056 0.470 Vibration 19 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.204863D-71 -71.688538 -165.068958 Total V=0 0.320867D+18 17.506324 40.309802 Vib (Bot) 0.187459D-85 -85.727093 -197.393927 Vib (Bot) 1 0.471246D+01 0.673248 1.550211 Vib (Bot) 2 0.211558D+01 0.325429 0.749329 Vib (Bot) 3 0.172178D+01 0.235977 0.543357 Vib (Bot) 4 0.126791D+01 0.103089 0.237370 Vib (Bot) 5 0.112225D+01 0.050091 0.115338 Vib (Bot) 6 0.873216D+00 -0.058878 -0.135573 Vib (Bot) 7 0.855169D+00 -0.067948 -0.156456 Vib (Bot) 8 0.786433D+00 -0.104338 -0.240247 Vib (Bot) 9 0.719390D+00 -0.143036 -0.329352 Vib (Bot) 10 0.700523D+00 -0.154578 -0.355928 Vib (Bot) 11 0.696710D+00 -0.156948 -0.361386 Vib (Bot) 12 0.575963D+00 -0.239606 -0.551712 Vib (Bot) 13 0.547901D+00 -0.261298 -0.601660 Vib (Bot) 14 0.489688D+00 -0.310081 -0.713987 Vib (Bot) 15 0.426595D+00 -0.369984 -0.851920 Vib (Bot) 16 0.359023D+00 -0.444877 -1.024367 Vib (Bot) 17 0.312258D+00 -0.505486 -1.163924 Vib (Bot) 18 0.256652D+00 -0.590655 -1.360034 Vib (Bot) 19 0.245337D+00 -0.610237 -1.405122 Vib (V=0) 0.293609D+04 3.467769 7.984833 Vib (V=0) 1 0.523891D+01 0.719241 1.656114 Vib (V=0) 2 0.267386D+01 0.427139 0.983524 Vib (V=0) 3 0.229291D+01 0.360387 0.829821 Vib (V=0) 4 0.186294D+01 0.270198 0.622154 Vib (V=0) 5 0.172860D+01 0.237694 0.547310 Vib (V=0) 6 0.150623D+01 0.177892 0.409612 Vib (V=0) 7 0.149061D+01 0.173365 0.399187 Vib (V=0) 8 0.143192D+01 0.155919 0.359017 Vib (V=0) 9 0.137608D+01 0.138645 0.319241 Vib (V=0) 10 0.136066D+01 0.133749 0.307969 Vib (V=0) 11 0.135756D+01 0.132758 0.305687 Vib (V=0) 12 0.126271D+01 0.101305 0.233264 Vib (V=0) 13 0.124175D+01 0.094035 0.216523 Vib (V=0) 14 0.119985D+01 0.079128 0.182199 Vib (V=0) 15 0.115725D+01 0.063429 0.146050 Vib (V=0) 16 0.111555D+01 0.047488 0.109345 Vib (V=0) 17 0.108950D+01 0.037226 0.085715 Vib (V=0) 18 0.106202D+01 0.026134 0.060176 Vib (V=0) 19 0.105695D+01 0.024053 0.055385 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.763722D+06 5.882935 13.545959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002092 0.000000611 0.000002022 2 6 -0.000002036 0.000002614 0.000011524 3 1 -0.000000298 0.000000656 -0.000001312 4 1 0.000002948 0.000001334 0.000000659 5 6 0.000049130 -0.000024718 -0.000024644 6 6 -0.000019781 0.000002257 0.000001419 7 1 0.000002148 -0.000002370 0.000001518 8 1 -0.000000764 -0.000001328 -0.000000201 9 6 0.000008187 -0.000016696 -0.000011725 10 1 0.000003419 0.000002634 0.000003313 11 6 -0.000000200 0.000003665 0.000000263 12 1 0.000001990 -0.000002363 -0.000001223 13 1 -0.000001433 -0.000000893 -0.000003805 14 1 0.000001711 -0.000001611 -0.000000091 15 6 -0.000001193 0.000009292 0.000004508 16 1 -0.000002037 -0.000004054 -0.000000297 17 1 0.000001038 -0.000000785 -0.000003041 18 1 -0.000001407 0.000002743 0.000000688 19 8 -0.000032321 0.000032149 0.000010637 20 8 -0.000001722 -0.000004552 0.000006085 21 8 -0.000003585 0.000005591 0.000017198 22 8 -0.000002875 -0.000000989 -0.000017473 23 1 -0.000003014 -0.000003189 0.000003979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049130 RMS 0.000010675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043108 RMS 0.000005773 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 --- 0.00197 0.00230 0.00292 0.00366 0.00483 Eigenvalues --- 0.00786 0.00813 0.01725 0.03383 0.03937 Eigenvalues --- 0.03992 0.04247 0.04387 0.04470 0.04523 Eigenvalues --- 0.04573 0.04602 0.04689 0.05506 0.06619 Eigenvalues --- 0.07056 0.07127 0.07619 0.11275 0.12312 Eigenvalues --- 0.12347 0.12693 0.13428 0.13527 0.13777 Eigenvalues --- 0.14501 0.14688 0.15035 0.18049 0.18464 Eigenvalues --- 0.18661 0.19153 0.21079 0.21197 0.23498 Eigenvalues --- 0.27383 0.28290 0.29409 0.30504 0.31286 Eigenvalues --- 0.32369 0.33671 0.34011 0.34163 0.34208 Eigenvalues --- 0.34294 0.34340 0.34408 0.34521 0.34710 Eigenvalues --- 0.34901 0.34937 0.35045 0.36272 0.37261 Eigenvalues --- 0.43920 0.52796 0.53454 Angle between quadratic step and forces= 74.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024447 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R2 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R3 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 R4 2.86889 0.00001 0.00000 0.00006 0.00006 2.86895 R5 2.89027 0.00002 0.00000 0.00008 0.00008 2.89035 R6 2.86550 0.00000 0.00000 0.00005 0.00005 2.86555 R7 2.81222 -0.00004 0.00000 -0.00029 -0.00029 2.81193 R8 2.06185 0.00000 0.00000 0.00001 0.00001 2.06186 R9 2.06167 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.87919 0.00000 0.00000 -0.00003 -0.00003 2.87916 R11 2.06402 0.00000 0.00000 0.00001 0.00001 2.06403 R12 2.87119 0.00000 0.00000 -0.00001 -0.00001 2.87118 R13 2.69863 0.00001 0.00000 0.00005 0.00005 2.69868 R14 2.05863 0.00000 0.00000 0.00000 0.00000 2.05864 R15 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R16 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R17 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05389 R18 2.05806 0.00000 0.00000 0.00001 0.00001 2.05808 R19 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R20 2.44964 0.00001 0.00000 0.00005 0.00005 2.44969 R21 2.69645 0.00001 0.00000 0.00006 0.00006 2.69651 R22 1.81773 0.00000 0.00000 0.00000 0.00000 1.81774 A1 1.90558 0.00000 0.00000 0.00001 0.00001 1.90559 A2 1.89672 0.00000 0.00000 -0.00002 -0.00002 1.89670 A3 1.94078 0.00000 0.00000 0.00005 0.00005 1.94083 A4 1.88759 0.00000 0.00000 0.00001 0.00001 1.88760 A5 1.91370 0.00000 0.00000 -0.00003 -0.00003 1.91368 A6 1.91857 0.00000 0.00000 -0.00002 -0.00002 1.91855 A7 1.98325 0.00000 0.00000 -0.00001 -0.00001 1.98324 A8 1.95559 0.00000 0.00000 -0.00006 -0.00006 1.95553 A9 1.88178 0.00000 0.00000 0.00010 0.00010 1.88188 A10 1.98515 0.00000 0.00000 -0.00008 -0.00008 1.98507 A11 1.85510 0.00000 0.00000 0.00006 0.00006 1.85516 A12 1.78568 0.00000 0.00000 0.00002 0.00002 1.78570 A13 1.87042 0.00000 0.00000 -0.00003 -0.00003 1.87039 A14 1.90533 0.00000 0.00000 0.00001 0.00001 1.90534 A15 2.03522 0.00000 0.00000 0.00004 0.00004 2.03525 A16 1.87431 0.00000 0.00000 -0.00001 -0.00001 1.87430 A17 1.86400 0.00000 0.00000 -0.00002 -0.00002 1.86398 A18 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 A19 1.91342 0.00000 0.00000 -0.00001 -0.00001 1.91341 A20 1.94992 0.00000 0.00000 0.00003 0.00003 1.94995 A21 1.98036 0.00000 0.00000 0.00000 0.00000 1.98036 A22 1.90287 0.00000 0.00000 0.00005 0.00005 1.90292 A23 1.75500 0.00000 0.00000 -0.00002 -0.00002 1.75498 A24 1.95132 -0.00001 0.00000 -0.00005 -0.00005 1.95127 A25 1.92156 0.00000 0.00000 0.00002 0.00002 1.92157 A26 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A27 1.92649 0.00000 0.00000 -0.00002 -0.00002 1.92647 A28 1.88476 0.00000 0.00000 0.00001 0.00001 1.88477 A29 1.89040 0.00000 0.00000 0.00000 0.00000 1.89041 A30 1.90348 0.00000 0.00000 -0.00001 -0.00001 1.90347 A31 1.91446 0.00000 0.00000 -0.00002 -0.00002 1.91444 A32 1.93194 0.00000 0.00000 -0.00006 -0.00006 1.93189 A33 1.92378 0.00000 0.00000 0.00003 0.00003 1.92382 A34 1.88937 0.00000 0.00000 0.00003 0.00003 1.88940 A35 1.90407 0.00000 0.00000 0.00003 0.00003 1.90410 A36 1.89964 0.00000 0.00000 -0.00001 -0.00001 1.89962 A37 1.98377 -0.00002 0.00000 -0.00004 -0.00004 1.98373 A38 1.90274 -0.00001 0.00000 -0.00005 -0.00005 1.90270 A39 1.76952 -0.00001 0.00000 -0.00006 -0.00006 1.76946 D1 0.86069 0.00000 0.00000 -0.00015 -0.00015 0.86055 D2 3.14082 0.00000 0.00000 -0.00032 -0.00032 3.14050 D3 -1.19061 0.00000 0.00000 -0.00028 -0.00028 -1.19089 D4 -1.24839 0.00000 0.00000 -0.00017 -0.00017 -1.24856 D5 1.03174 0.00000 0.00000 -0.00035 -0.00035 1.03139 D6 2.98350 0.00000 0.00000 -0.00030 -0.00030 2.98319 D7 2.96191 0.00000 0.00000 -0.00016 -0.00016 2.96175 D8 -1.04115 0.00000 0.00000 -0.00034 -0.00034 -1.04149 D9 0.91061 0.00000 0.00000 -0.00029 -0.00029 0.91032 D10 -1.24653 0.00000 0.00000 0.00002 0.00002 -1.24651 D11 3.01187 0.00000 0.00000 0.00004 0.00004 3.01191 D12 0.83991 0.00000 0.00000 0.00000 0.00000 0.83991 D13 2.77129 0.00000 0.00000 0.00019 0.00019 2.77148 D14 0.74650 0.00000 0.00000 0.00021 0.00021 0.74671 D15 -1.42546 0.00000 0.00000 0.00017 0.00017 -1.42528 D16 0.82017 0.00000 0.00000 0.00017 0.00017 0.82035 D17 -1.20461 0.00000 0.00000 0.00019 0.00019 -1.20442 D18 2.90661 0.00000 0.00000 0.00016 0.00016 2.90677 D19 -1.13191 0.00000 0.00000 -0.00048 -0.00048 -1.13239 D20 3.06750 0.00000 0.00000 -0.00046 -0.00046 3.06704 D21 0.96494 0.00000 0.00000 -0.00043 -0.00043 0.96451 D22 1.14725 0.00000 0.00000 -0.00063 -0.00063 1.14662 D23 -0.93653 0.00000 0.00000 -0.00061 -0.00061 -0.93714 D24 -3.03909 0.00000 0.00000 -0.00058 -0.00058 -3.03967 D25 3.14009 0.00000 0.00000 -0.00058 -0.00058 3.13951 D26 1.05631 0.00000 0.00000 -0.00056 -0.00056 1.05575 D27 -1.04625 0.00000 0.00000 -0.00053 -0.00053 -1.04678 D28 1.02844 0.00000 0.00000 -0.00019 -0.00019 1.02825 D29 -1.10401 0.00000 0.00000 -0.00026 -0.00026 -1.10427 D30 3.09274 0.00000 0.00000 -0.00021 -0.00021 3.09253 D31 -0.97930 0.00000 0.00000 0.00024 0.00024 -0.97907 D32 -3.09075 0.00000 0.00000 0.00016 0.00016 -3.09058 D33 0.96711 0.00000 0.00000 0.00020 0.00020 0.96731 D34 1.11058 0.00000 0.00000 0.00021 0.00021 1.11079 D35 -1.00086 0.00000 0.00000 0.00014 0.00014 -1.00072 D36 3.05700 0.00000 0.00000 0.00018 0.00018 3.05718 D37 3.13314 0.00000 0.00000 0.00020 0.00020 3.13334 D38 1.02170 0.00000 0.00000 0.00013 0.00013 1.02183 D39 -1.20363 0.00000 0.00000 0.00016 0.00016 -1.20346 D40 1.07710 0.00000 0.00000 -0.00006 -0.00006 1.07704 D41 -1.00808 0.00000 0.00000 -0.00008 -0.00008 -1.00816 D42 -3.11995 0.00000 0.00000 -0.00006 -0.00006 -3.12001 D43 -1.04046 0.00000 0.00000 -0.00010 -0.00010 -1.04056 D44 -3.12565 0.00000 0.00000 -0.00012 -0.00012 -3.12576 D45 1.04567 0.00000 0.00000 -0.00010 -0.00010 1.04558 D46 -2.96522 0.00000 0.00000 -0.00007 -0.00007 -2.96530 D47 1.23278 0.00000 0.00000 -0.00009 -0.00009 1.23269 D48 -0.87909 0.00000 0.00000 -0.00007 -0.00007 -0.87916 D49 1.08525 0.00001 0.00000 0.00021 0.00021 1.08546 D50 3.12666 0.00000 0.00000 0.00019 0.00019 3.12685 D51 -1.13936 0.00000 0.00000 0.00021 0.00021 -1.13915 D52 1.88952 0.00000 0.00000 0.00032 0.00032 1.88984 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.776950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5182 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5164 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4882 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5236 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5194 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4281 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2963 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4269 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9619 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1817 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6743 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1988 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.151 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6472 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9258 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6319 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0472 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8179 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7409 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.2894 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.312 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1671 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1676 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6094 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.39 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7994 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3052 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.631 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.7223 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.4663 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.0266 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.5542 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.8021 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0971 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9273 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3795 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.989 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3122 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0613 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6905 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6922 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2245 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2531 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.0951 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8412 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6619 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.0192 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3863 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 49.314 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.9557 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -68.2167 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.5274 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.1143 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 170.9419 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.7047 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.6536 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.174 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -71.4211 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 172.5674 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 48.1231 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 158.7831 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 42.7715 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -81.6727 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 46.9925 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -69.019 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 166.5367 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8536 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.7548 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.2872 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.7324 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.6592 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1269 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.9137 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.5221 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.9455 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.9254 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -63.2551 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.201 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -56.1099 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.0867 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 55.4114 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 63.6316 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.3451 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 175.153 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.5159 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.5392 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -68.9628 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.7133 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.759 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.7599 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.6141 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.0864 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.9126 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -169.8948 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 70.6328 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -50.3681 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 62.18 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 179.1445 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.2804 -DE/DX = 0.0 ! ! 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THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 6 days 9 hours 43 minutes 43.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 13:43:09 2017.