Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9429034/Gau-84493.inp" -scrdir="/scratch/9429034/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 84498. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-mha-16ooh-ts04-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.1412 -0.19577 1.14693 1 -2.17763 -1.09814 1.76934 1 -1.88414 0.65474 1.7851 1 -3.13695 -0.0273 0.72231 6 -1.10378 -0.36131 0.03767 6 0.29928 -0.6748 0.61056 1 0.37737 -1.76319 0.72369 1 0.41824 -0.23058 1.60464 6 1.51205 -0.20752 -0.24878 1 1.32431 -0.45088 -1.30631 6 2.80289 -0.89783 0.21637 1 2.73811 -1.97588 0.02419 1 3.66459 -0.50037 -0.32929 1 2.96389 -0.73181 1.28701 6 -1.54414 -1.39548 -1.00262 1 -0.78108 -1.53804 -1.77508 1 -1.72875 -2.35831 -0.51374 1 -2.47047 -1.07413 -1.49022 8 -1.0387 0.86722 -0.76483 8 -0.5114 1.91478 0.00744 1 0.5536 1.8249 -0.20423 8 1.69865 1.17615 -0.09988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5278 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5476 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5316 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4688 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.097 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5581 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1013 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.536 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4041 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.097 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4042 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.0895 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4453 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4378 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.2078 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6716 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3794 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6364 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6414 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7833 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.642 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0448 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.36 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 101.9116 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6787 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 110.6271 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.1523 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5203 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.3981 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.1217 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3087 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.6307 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 109.9069 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.558 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 110.0139 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.4025 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.8159 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3297 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5741 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.4209 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.2008 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4519 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.5104 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.8036 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3358 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5293 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2735 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3055 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.8841 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.4595 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.0846 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 69.3145 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.436 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.6778 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -170.9232 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.6737 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.0017 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -50.6026 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.6468 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 87.9918 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -29.2394 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -151.6019 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -38.2641 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -155.4954 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 82.1421 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -150.4933 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 92.2754 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -30.0871 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -177.8672 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -57.5378 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 61.7683 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -51.6884 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.6411 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.0529 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.1157 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.5549 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.2489 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 67.4616 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -55.2533 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -173.9846 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -43.8417 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -164.5674 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 76.9935 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 76.7152 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -44.0105 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -162.4496 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -168.0307 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 71.2436 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -47.1955 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 65.6143 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -174.9332 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -54.9597 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -54.9629 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 64.4895 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -175.5369 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -174.4333 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -54.9809 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 64.9926 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) 90.8006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141204 -0.195765 1.146928 2 1 0 -2.177630 -1.098135 1.769338 3 1 0 -1.884138 0.654739 1.785098 4 1 0 -3.136954 -0.027301 0.722306 5 6 0 -1.103784 -0.361306 0.037671 6 6 0 0.299276 -0.674797 0.610562 7 1 0 0.377366 -1.763186 0.723693 8 1 0 0.418235 -0.230583 1.604642 9 6 0 1.512047 -0.207523 -0.248780 10 1 0 1.324306 -0.450883 -1.306305 11 6 0 2.802893 -0.897832 0.216371 12 1 0 2.738112 -1.975882 0.024194 13 1 0 3.664587 -0.500371 -0.329291 14 1 0 2.963888 -0.731810 1.287012 15 6 0 -1.544143 -1.395482 -1.002624 16 1 0 -0.781076 -1.538040 -1.775080 17 1 0 -1.728752 -2.358309 -0.513738 18 1 0 -2.470466 -1.074132 -1.490222 19 8 0 -1.038705 0.867216 -0.764832 20 8 0 -0.511396 1.914784 0.007438 21 1 0 0.553597 1.824904 -0.204225 22 8 0 1.698653 1.176153 -0.099880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096810 0.000000 3 H 1.093938 1.777344 0.000000 4 H 1.095537 1.778557 1.778835 0.000000 5 C 1.527775 2.166733 2.166749 2.171190 0.000000 6 C 2.544229 2.767136 2.813272 3.498487 1.547598 7 H 2.996520 2.839660 3.476686 3.919661 2.151674 8 H 2.600277 2.741949 2.473314 3.668679 2.188385 9 C 3.910803 4.298803 4.051448 4.752757 2.635958 10 H 4.253610 4.705536 4.590565 4.919098 2.776674 11 C 5.079658 5.220866 5.180699 6.024581 3.947394 12 H 5.313857 5.289658 5.602334 6.229023 4.167398 13 H 5.998268 6.236430 6.049237 6.898595 4.784492 14 H 5.135069 5.177069 5.066948 6.167293 4.271309 15 C 2.533057 2.858932 3.477125 2.717416 1.531551 16 H 3.491387 3.834942 4.324337 3.750924 2.185157 17 H 2.757630 2.646123 3.793053 2.990725 2.163945 18 H 2.799018 3.272776 3.749733 2.536797 2.170345 19 O 2.449543 3.403200 2.694818 2.722938 1.468847 20 O 2.899850 3.867597 2.575308 3.343095 2.352110 21 H 3.629142 4.460797 3.356969 4.231937 2.754077 22 O 4.263941 4.867436 4.081839 5.050484 3.199430 6 7 8 9 10 6 C 0.000000 7 H 1.097036 0.000000 8 H 1.095296 1.768223 0.000000 9 C 1.558084 2.157149 2.152238 0.000000 10 H 2.185224 2.596098 3.056650 1.101286 0.000000 11 C 2.544254 2.624766 2.838857 1.535961 2.168992 12 H 2.825698 2.471368 3.305407 2.169065 2.468744 13 H 3.498438 3.675500 3.788362 2.173861 2.536517 14 H 2.749726 2.840979 2.613899 2.177470 3.080981 15 C 2.553419 2.609133 3.464932 3.364495 3.035208 16 H 2.757469 2.763430 3.817108 3.059131 2.415428 17 H 2.865512 2.514188 3.691112 3.898572 3.686136 18 H 3.499176 3.672378 4.316752 4.260587 3.850008 19 O 2.461647 3.337661 2.990358 2.815619 2.759420 20 O 2.779726 3.851024 2.831585 2.943494 3.269878 21 H 2.641413 3.710321 2.741414 2.247526 2.643441 22 O 2.426726 3.326227 2.554168 1.404120 2.059816 11 12 13 14 15 11 C 0.000000 12 H 1.096960 0.000000 13 H 1.094641 1.777763 0.000000 14 H 1.095333 1.787008 1.776789 0.000000 15 C 4.542062 4.441726 5.327802 5.099533 0.000000 16 H 4.149768 3.976654 4.788631 4.904199 1.095117 17 H 4.816831 4.515362 5.707369 5.282904 1.095503 18 H 5.545436 5.498717 6.270234 6.112480 1.095031 19 O 4.340049 4.792715 4.917413 4.773646 2.330625 20 O 4.351893 5.069208 4.835824 4.551853 3.611738 21 H 3.556617 4.389790 3.885975 3.817077 3.925410 22 O 2.370817 3.321324 2.593889 2.676679 4.236033 16 17 18 19 20 16 H 0.000000 17 H 1.778177 0.000000 18 H 1.774935 1.775604 0.000000 19 O 2.621494 3.308055 2.518921 0.000000 20 O 3.895137 4.473578 3.874863 1.404227 0.000000 21 H 3.944405 4.775373 4.382140 1.940843 1.089536 22 O 4.040074 4.940729 4.937447 2.833855 2.332683 21 22 21 H 0.000000 22 O 1.320197 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141204 -0.195765 1.146928 2 1 0 -2.177630 -1.098135 1.769338 3 1 0 -1.884138 0.654739 1.785098 4 1 0 -3.136954 -0.027301 0.722306 5 6 0 -1.103784 -0.361306 0.037671 6 6 0 0.299276 -0.674797 0.610562 7 1 0 0.377366 -1.763186 0.723693 8 1 0 0.418235 -0.230583 1.604642 9 6 0 1.512047 -0.207523 -0.248780 10 1 0 1.324306 -0.450883 -1.306305 11 6 0 2.802893 -0.897832 0.216371 12 1 0 2.738112 -1.975882 0.024194 13 1 0 3.664587 -0.500371 -0.329291 14 1 0 2.963888 -0.731810 1.287012 15 6 0 -1.544143 -1.395482 -1.002624 16 1 0 -0.781076 -1.538040 -1.775080 17 1 0 -1.728752 -2.358309 -0.513738 18 1 0 -2.470466 -1.074132 -1.490222 19 8 0 -1.038705 0.867216 -0.764832 20 8 0 -0.511396 1.914784 0.007438 21 1 0 0.553597 1.824904 -0.204225 22 8 0 1.698653 1.176153 -0.099880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3200010 1.2286765 1.0015895 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4636430227 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4491056668 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.004132740 A.U. after 24 cycles NFock= 24 Conv=0.73D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10029661D+03 **** Warning!!: The largest beta MO coefficient is 0.95550396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.67D-01 1.13D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 5.39D-03 1.73D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 1.97D-04 2.25D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 3.70D-06 2.94D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 4.98D-08 1.92D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.47D-10 1.67D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.12D-12 2.07D-07. 45 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 6.69D-14 2.00D-08. 17 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.58D-14 6.22D-09. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-14 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 506 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32350 -19.31630 -19.29393 -10.36464 -10.35685 Alpha occ. eigenvalues -- -10.30687 -10.29274 -10.29083 -10.28275 -1.24270 Alpha occ. eigenvalues -- -1.13372 -1.00825 -0.89537 -0.86575 -0.80203 Alpha occ. eigenvalues -- -0.80005 -0.70199 -0.66571 -0.63427 -0.59982 Alpha occ. eigenvalues -- -0.57626 -0.55345 -0.54464 -0.52785 -0.51224 Alpha occ. eigenvalues -- -0.49724 -0.48556 -0.48143 -0.47522 -0.47154 Alpha occ. eigenvalues -- -0.45832 -0.45719 -0.42810 -0.39836 -0.38920 Alpha occ. eigenvalues -- -0.37006 -0.35789 Alpha virt. eigenvalues -- 0.02679 0.03431 0.03573 0.04245 0.05195 Alpha virt. eigenvalues -- 0.05347 0.05608 0.06244 0.06540 0.07362 Alpha virt. eigenvalues -- 0.07827 0.07995 0.08939 0.10338 0.10709 Alpha virt. eigenvalues -- 0.11233 0.11436 0.11686 0.11971 0.12596 Alpha virt. eigenvalues -- 0.12839 0.13366 0.13828 0.14071 0.14147 Alpha virt. eigenvalues -- 0.14352 0.14865 0.15287 0.16243 0.16439 Alpha virt. eigenvalues -- 0.16680 0.17033 0.18172 0.18313 0.18737 Alpha virt. eigenvalues -- 0.19655 0.19812 0.20407 0.21271 0.21741 Alpha virt. eigenvalues -- 0.22359 0.22508 0.23257 0.23770 0.24022 Alpha virt. eigenvalues -- 0.24433 0.24793 0.25172 0.25924 0.26661 Alpha virt. eigenvalues -- 0.26833 0.27321 0.27494 0.27717 0.28899 Alpha virt. eigenvalues -- 0.29143 0.29692 0.29961 0.30501 0.31091 Alpha virt. eigenvalues -- 0.31857 0.32540 0.32785 0.33308 0.33848 Alpha virt. eigenvalues -- 0.34317 0.35105 0.35215 0.35628 0.35904 Alpha virt. eigenvalues -- 0.36196 0.36461 0.36961 0.37085 0.38114 Alpha virt. eigenvalues -- 0.38373 0.38624 0.39004 0.39263 0.39649 Alpha virt. eigenvalues -- 0.40143 0.40636 0.41152 0.41338 0.42428 Alpha virt. eigenvalues -- 0.42527 0.42901 0.43158 0.43676 0.44122 Alpha virt. eigenvalues -- 0.44535 0.45053 0.45230 0.45553 0.46362 Alpha virt. eigenvalues -- 0.46587 0.47734 0.48477 0.48523 0.48847 Alpha virt. eigenvalues -- 0.49049 0.49821 0.50222 0.50675 0.51061 Alpha virt. eigenvalues -- 0.51210 0.51758 0.52260 0.52350 0.53340 Alpha virt. eigenvalues -- 0.53815 0.54373 0.55068 0.55577 0.56039 Alpha virt. eigenvalues -- 0.56312 0.57078 0.57766 0.58129 0.58543 Alpha virt. eigenvalues -- 0.58883 0.60045 0.60649 0.60986 0.61274 Alpha virt. eigenvalues -- 0.61671 0.62090 0.63022 0.63267 0.63607 Alpha virt. eigenvalues -- 0.64719 0.64917 0.65552 0.66622 0.68267 Alpha virt. eigenvalues -- 0.68507 0.69366 0.70033 0.70704 0.71276 Alpha virt. eigenvalues -- 0.72015 0.72799 0.73913 0.74020 0.74535 Alpha virt. eigenvalues -- 0.75664 0.76278 0.77241 0.77574 0.78121 Alpha virt. eigenvalues -- 0.78504 0.79142 0.80169 0.80426 0.80827 Alpha virt. eigenvalues -- 0.81029 0.81093 0.82241 0.83898 0.84085 Alpha virt. eigenvalues -- 0.84350 0.84920 0.85638 0.86305 0.86868 Alpha virt. eigenvalues -- 0.87225 0.88100 0.88354 0.88784 0.89540 Alpha virt. eigenvalues -- 0.89936 0.90659 0.91262 0.91884 0.92230 Alpha virt. eigenvalues -- 0.92828 0.93740 0.93963 0.94700 0.95048 Alpha virt. eigenvalues -- 0.95891 0.96727 0.96979 0.97470 0.98641 Alpha virt. eigenvalues -- 0.99275 0.99821 1.00448 1.00740 1.01427 Alpha virt. eigenvalues -- 1.02229 1.02643 1.03299 1.03377 1.04774 Alpha virt. eigenvalues -- 1.05368 1.05614 1.06554 1.06860 1.07019 Alpha virt. eigenvalues -- 1.08068 1.08418 1.09499 1.10149 1.10701 Alpha virt. eigenvalues -- 1.11430 1.12413 1.12884 1.13220 1.13950 Alpha virt. eigenvalues -- 1.14751 1.15129 1.16708 1.17168 1.17616 Alpha virt. eigenvalues -- 1.18158 1.19378 1.20033 1.20365 1.21047 Alpha virt. eigenvalues -- 1.21500 1.22581 1.22931 1.23784 1.24719 Alpha virt. eigenvalues -- 1.25402 1.26252 1.26429 1.27430 1.27827 Alpha virt. eigenvalues -- 1.28029 1.29509 1.30622 1.31195 1.31449 Alpha virt. eigenvalues -- 1.32060 1.32664 1.34937 1.35003 1.36010 Alpha virt. eigenvalues -- 1.36554 1.37439 1.38401 1.38830 1.40039 Alpha virt. eigenvalues -- 1.40082 1.40748 1.41270 1.42099 1.42545 Alpha virt. eigenvalues -- 1.43761 1.44174 1.45558 1.45990 1.46894 Alpha virt. eigenvalues -- 1.47310 1.48063 1.49452 1.49937 1.50556 Alpha virt. eigenvalues -- 1.51449 1.51760 1.52536 1.52995 1.53526 Alpha virt. eigenvalues -- 1.54337 1.54479 1.55318 1.55985 1.56811 Alpha virt. eigenvalues -- 1.57099 1.57770 1.58973 1.59062 1.59307 Alpha virt. eigenvalues -- 1.59985 1.60632 1.61056 1.61780 1.62049 Alpha virt. eigenvalues -- 1.62966 1.63561 1.64131 1.65164 1.65830 Alpha virt. eigenvalues -- 1.66923 1.66996 1.67956 1.68079 1.69483 Alpha virt. eigenvalues -- 1.70870 1.71305 1.71622 1.72528 1.72629 Alpha virt. eigenvalues -- 1.74193 1.74339 1.75077 1.76056 1.76889 Alpha virt. eigenvalues -- 1.77427 1.78449 1.79150 1.79921 1.80378 Alpha virt. eigenvalues -- 1.81206 1.81385 1.82146 1.82765 1.83562 Alpha virt. eigenvalues -- 1.84910 1.85776 1.86452 1.86580 1.87981 Alpha virt. eigenvalues -- 1.88971 1.89777 1.90769 1.92170 1.93013 Alpha virt. eigenvalues -- 1.93467 1.94130 1.95268 1.95965 1.96911 Alpha virt. eigenvalues -- 1.98058 1.99101 2.00226 2.00426 2.01432 Alpha virt. eigenvalues -- 2.01947 2.03542 2.05256 2.06288 2.06608 Alpha virt. eigenvalues -- 2.07618 2.07735 2.08666 2.09777 2.11102 Alpha virt. eigenvalues -- 2.11195 2.12905 2.13745 2.14369 2.15162 Alpha virt. eigenvalues -- 2.15668 2.17505 2.18303 2.18742 2.19657 Alpha virt. eigenvalues -- 2.20137 2.21439 2.22537 2.23075 2.24261 Alpha virt. eigenvalues -- 2.25855 2.27828 2.28582 2.30008 2.30482 Alpha virt. eigenvalues -- 2.33718 2.33957 2.35257 2.35688 2.37926 Alpha virt. eigenvalues -- 2.39116 2.39426 2.40563 2.42858 2.43795 Alpha virt. eigenvalues -- 2.44720 2.45171 2.46991 2.47334 2.49600 Alpha virt. eigenvalues -- 2.50831 2.53488 2.54044 2.55840 2.58251 Alpha virt. eigenvalues -- 2.59064 2.60285 2.62619 2.64219 2.66812 Alpha virt. eigenvalues -- 2.68592 2.70419 2.71515 2.74664 2.75513 Alpha virt. eigenvalues -- 2.78689 2.79340 2.82718 2.83050 2.83997 Alpha virt. eigenvalues -- 2.87373 2.88832 2.90262 2.90516 2.92318 Alpha virt. eigenvalues -- 2.93777 2.96604 2.98812 3.00549 3.03345 Alpha virt. eigenvalues -- 3.04885 3.07542 3.09253 3.11269 3.12399 Alpha virt. eigenvalues -- 3.13867 3.17296 3.19335 3.21657 3.22611 Alpha virt. eigenvalues -- 3.24144 3.25567 3.26323 3.29161 3.30615 Alpha virt. eigenvalues -- 3.32174 3.33392 3.34325 3.35731 3.36735 Alpha virt. eigenvalues -- 3.37625 3.38726 3.39469 3.41049 3.42818 Alpha virt. eigenvalues -- 3.43656 3.45235 3.46131 3.47319 3.47498 Alpha virt. eigenvalues -- 3.49158 3.50493 3.51410 3.52441 3.52732 Alpha virt. eigenvalues -- 3.54095 3.54725 3.56434 3.57208 3.57639 Alpha virt. eigenvalues -- 3.58077 3.59675 3.61799 3.62434 3.63030 Alpha virt. eigenvalues -- 3.63904 3.64637 3.65875 3.66863 3.68887 Alpha virt. eigenvalues -- 3.70134 3.70900 3.71351 3.73115 3.73931 Alpha virt. eigenvalues -- 3.75206 3.75430 3.75728 3.78344 3.78856 Alpha virt. eigenvalues -- 3.80430 3.81829 3.82135 3.83332 3.85138 Alpha virt. eigenvalues -- 3.86468 3.88220 3.88450 3.89548 3.90397 Alpha virt. eigenvalues -- 3.91027 3.93382 3.94212 3.95415 3.96037 Alpha virt. eigenvalues -- 3.98429 3.98737 4.00292 4.01536 4.02085 Alpha virt. eigenvalues -- 4.03393 4.04804 4.05547 4.06317 4.06607 Alpha virt. eigenvalues -- 4.08388 4.08474 4.09286 4.10169 4.11478 Alpha virt. eigenvalues -- 4.12396 4.14068 4.15463 4.16965 4.18147 Alpha virt. eigenvalues -- 4.19382 4.20372 4.20738 4.23111 4.25033 Alpha virt. eigenvalues -- 4.25193 4.26753 4.30195 4.30749 4.32338 Alpha virt. eigenvalues -- 4.33402 4.35013 4.35559 4.37285 4.39238 Alpha virt. eigenvalues -- 4.40005 4.41572 4.43147 4.44077 4.44417 Alpha virt. eigenvalues -- 4.47866 4.49942 4.50307 4.51664 4.53198 Alpha virt. eigenvalues -- 4.54291 4.56796 4.57404 4.58236 4.58781 Alpha virt. eigenvalues -- 4.59741 4.61099 4.61541 4.63851 4.65894 Alpha virt. eigenvalues -- 4.65998 4.66716 4.67656 4.68895 4.71591 Alpha virt. eigenvalues -- 4.72648 4.74994 4.75100 4.77578 4.79335 Alpha virt. eigenvalues -- 4.80028 4.82095 4.83166 4.83798 4.84475 Alpha virt. eigenvalues -- 4.87935 4.90366 4.90609 4.91274 4.93360 Alpha virt. eigenvalues -- 4.96037 4.98204 4.98467 4.99315 5.00218 Alpha virt. eigenvalues -- 5.01482 5.02526 5.03591 5.05336 5.06832 Alpha virt. eigenvalues -- 5.07648 5.08596 5.09892 5.12206 5.13427 Alpha virt. eigenvalues -- 5.15431 5.17019 5.18412 5.20393 5.20982 Alpha virt. eigenvalues -- 5.21225 5.23844 5.24668 5.25777 5.27187 Alpha virt. eigenvalues -- 5.28484 5.29083 5.30663 5.34999 5.36056 Alpha virt. eigenvalues -- 5.37765 5.38553 5.41118 5.42627 5.44418 Alpha virt. eigenvalues -- 5.45796 5.47695 5.48907 5.49710 5.50932 Alpha virt. eigenvalues -- 5.55254 5.56692 5.57934 5.61504 5.65140 Alpha virt. eigenvalues -- 5.65436 5.69733 5.74198 5.76460 5.79078 Alpha virt. eigenvalues -- 5.82387 5.83184 5.85099 5.86129 5.89186 Alpha virt. eigenvalues -- 5.89523 5.91735 5.93766 5.94793 5.96739 Alpha virt. eigenvalues -- 5.98376 6.00980 6.04826 6.08112 6.10372 Alpha virt. eigenvalues -- 6.13157 6.24753 6.32135 6.37254 6.41274 Alpha virt. eigenvalues -- 6.44702 6.48500 6.52401 6.52599 6.55484 Alpha virt. eigenvalues -- 6.57923 6.58956 6.61961 6.62928 6.66165 Alpha virt. eigenvalues -- 6.67219 6.69442 6.73937 6.74715 6.76803 Alpha virt. eigenvalues -- 6.79573 6.82120 6.82479 6.85016 6.98692 Alpha virt. eigenvalues -- 6.99355 6.99754 7.01375 7.04083 7.08340 Alpha virt. eigenvalues -- 7.08836 7.14841 7.17094 7.19662 7.28881 Alpha virt. eigenvalues -- 7.34719 7.43348 7.48194 7.48563 7.49263 Alpha virt. eigenvalues -- 7.64372 7.79274 7.81177 8.01149 8.07879 Alpha virt. eigenvalues -- 8.42012 8.51672 14.89651 15.15602 15.58630 Alpha virt. eigenvalues -- 17.39555 17.65260 17.91653 18.02529 18.47420 Alpha virt. eigenvalues -- 19.35745 Beta occ. eigenvalues -- -19.32146 -19.30906 -19.27894 -10.36471 -10.35720 Beta occ. eigenvalues -- -10.30580 -10.29207 -10.29083 -10.28276 -1.23153 Beta occ. eigenvalues -- -1.09504 -0.99693 -0.88776 -0.85982 -0.80157 Beta occ. eigenvalues -- -0.79727 -0.69600 -0.65968 -0.61509 -0.59611 Beta occ. eigenvalues -- -0.56871 -0.54555 -0.53248 -0.52358 -0.49940 Beta occ. eigenvalues -- -0.49019 -0.48161 -0.47867 -0.46950 -0.45955 Beta occ. eigenvalues -- -0.45648 -0.43422 -0.42560 -0.37704 -0.36302 Beta occ. eigenvalues -- -0.34474 Beta virt. eigenvalues -- -0.09892 0.02683 0.03448 0.03568 0.04249 Beta virt. eigenvalues -- 0.05186 0.05347 0.05622 0.06247 0.06525 Beta virt. eigenvalues -- 0.07361 0.07818 0.07998 0.08947 0.10399 Beta virt. eigenvalues -- 0.10756 0.11248 0.11575 0.11702 0.12103 Beta virt. eigenvalues -- 0.12623 0.12851 0.13420 0.13857 0.14124 Beta virt. eigenvalues -- 0.14237 0.14385 0.14878 0.15386 0.16331 Beta virt. eigenvalues -- 0.16443 0.16700 0.17062 0.18199 0.18363 Beta virt. eigenvalues -- 0.18781 0.19675 0.19841 0.20505 0.21354 Beta virt. eigenvalues -- 0.21775 0.22398 0.22682 0.23321 0.23825 Beta virt. eigenvalues -- 0.24079 0.24477 0.24874 0.25219 0.25953 Beta virt. eigenvalues -- 0.26725 0.26898 0.27350 0.27607 0.27768 Beta virt. eigenvalues -- 0.28917 0.29214 0.29753 0.30030 0.30645 Beta virt. eigenvalues -- 0.31152 0.31938 0.32620 0.32812 0.33381 Beta virt. eigenvalues -- 0.33943 0.34348 0.35130 0.35264 0.35683 Beta virt. eigenvalues -- 0.36010 0.36264 0.36539 0.37019 0.37121 Beta virt. eigenvalues -- 0.38317 0.38399 0.38658 0.39042 0.39385 Beta virt. eigenvalues -- 0.39666 0.40332 0.40704 0.41237 0.41552 Beta virt. eigenvalues -- 0.42506 0.42712 0.43011 0.43187 0.43765 Beta virt. eigenvalues -- 0.44141 0.44582 0.45196 0.45312 0.45638 Beta virt. eigenvalues -- 0.46401 0.46635 0.47778 0.48518 0.48545 Beta virt. eigenvalues -- 0.48953 0.49172 0.49908 0.50358 0.50694 Beta virt. eigenvalues -- 0.51204 0.51534 0.51792 0.52329 0.52440 Beta virt. eigenvalues -- 0.53371 0.53852 0.54468 0.55106 0.55619 Beta virt. eigenvalues -- 0.56121 0.56401 0.57284 0.57845 0.58153 Beta virt. eigenvalues -- 0.58610 0.58971 0.60064 0.60738 0.61015 Beta virt. eigenvalues -- 0.61356 0.61848 0.62137 0.63098 0.63337 Beta virt. eigenvalues -- 0.63705 0.64816 0.65003 0.65590 0.66737 Beta virt. eigenvalues -- 0.68325 0.68564 0.69543 0.70074 0.70797 Beta virt. eigenvalues -- 0.71304 0.72047 0.72870 0.73946 0.74094 Beta virt. eigenvalues -- 0.74586 0.75719 0.76495 0.77320 0.77614 Beta virt. eigenvalues -- 0.78170 0.78530 0.79181 0.80200 0.80484 Beta virt. eigenvalues -- 0.80877 0.81088 0.81140 0.82273 0.83932 Beta virt. eigenvalues -- 0.84140 0.84417 0.84969 0.85692 0.86331 Beta virt. eigenvalues -- 0.86954 0.87279 0.88119 0.88392 0.88814 Beta virt. eigenvalues -- 0.89552 0.89983 0.90686 0.91327 0.91946 Beta virt. eigenvalues -- 0.92269 0.92951 0.93806 0.94059 0.94748 Beta virt. eigenvalues -- 0.95109 0.95955 0.96901 0.97045 0.97596 Beta virt. eigenvalues -- 0.98682 0.99356 0.99887 1.00529 1.00812 Beta virt. eigenvalues -- 1.01530 1.02308 1.02738 1.03353 1.03583 Beta virt. eigenvalues -- 1.04848 1.05461 1.05646 1.06669 1.06926 Beta virt. eigenvalues -- 1.07053 1.08117 1.08451 1.09520 1.10210 Beta virt. eigenvalues -- 1.10724 1.11502 1.12466 1.12919 1.13272 Beta virt. eigenvalues -- 1.13997 1.14879 1.15170 1.16805 1.17200 Beta virt. eigenvalues -- 1.17744 1.18245 1.19505 1.20085 1.20400 Beta virt. eigenvalues -- 1.21070 1.21580 1.22651 1.23072 1.23863 Beta virt. eigenvalues -- 1.24801 1.25659 1.26275 1.26503 1.27463 Beta virt. eigenvalues -- 1.27904 1.28058 1.29618 1.30676 1.31252 Beta virt. eigenvalues -- 1.31526 1.32168 1.32707 1.34967 1.35081 Beta virt. eigenvalues -- 1.36071 1.36788 1.37478 1.38466 1.38962 Beta virt. eigenvalues -- 1.40107 1.40145 1.40845 1.41391 1.42152 Beta virt. eigenvalues -- 1.42618 1.43838 1.44260 1.45610 1.46090 Beta virt. eigenvalues -- 1.46999 1.47385 1.48121 1.49576 1.49969 Beta virt. eigenvalues -- 1.50675 1.51528 1.51844 1.52700 1.53061 Beta virt. eigenvalues -- 1.53568 1.54413 1.54569 1.55368 1.56031 Beta virt. eigenvalues -- 1.56854 1.57161 1.57859 1.59007 1.59164 Beta virt. eigenvalues -- 1.59347 1.60036 1.60715 1.61113 1.61808 Beta virt. eigenvalues -- 1.62098 1.62996 1.63640 1.64173 1.65200 Beta virt. eigenvalues -- 1.65908 1.66976 1.67079 1.68028 1.68164 Beta virt. eigenvalues -- 1.69522 1.70902 1.71398 1.71689 1.72624 Beta virt. eigenvalues -- 1.72688 1.74295 1.74450 1.75144 1.76159 Beta virt. eigenvalues -- 1.76970 1.77496 1.78497 1.79261 1.80096 Beta virt. eigenvalues -- 1.80443 1.81266 1.81718 1.82241 1.82862 Beta virt. eigenvalues -- 1.83708 1.84990 1.85898 1.86576 1.86742 Beta virt. eigenvalues -- 1.88098 1.89224 1.89834 1.90830 1.92307 Beta virt. eigenvalues -- 1.93204 1.93545 1.94348 1.95429 1.96082 Beta virt. eigenvalues -- 1.97084 1.98182 1.99274 2.00293 2.00548 Beta virt. eigenvalues -- 2.01690 2.02058 2.03614 2.05374 2.06401 Beta virt. eigenvalues -- 2.06803 2.07713 2.07868 2.08877 2.09836 Beta virt. eigenvalues -- 2.11210 2.11325 2.13035 2.13906 2.14475 Beta virt. eigenvalues -- 2.15299 2.15727 2.17706 2.18462 2.18930 Beta virt. eigenvalues -- 2.19786 2.20484 2.21549 2.22742 2.23210 Beta virt. eigenvalues -- 2.24419 2.25963 2.27965 2.28918 2.30169 Beta virt. eigenvalues -- 2.30799 2.33988 2.34293 2.35553 2.35868 Beta virt. eigenvalues -- 2.38236 2.39240 2.39618 2.40792 2.43079 Beta virt. eigenvalues -- 2.44022 2.45048 2.45431 2.47316 2.47661 Beta virt. eigenvalues -- 2.49755 2.51230 2.53975 2.54417 2.56194 Beta virt. eigenvalues -- 2.58580 2.59439 2.60660 2.63088 2.64466 Beta virt. eigenvalues -- 2.67028 2.69208 2.70902 2.71883 2.75220 Beta virt. eigenvalues -- 2.75761 2.79052 2.79714 2.83284 2.83559 Beta virt. eigenvalues -- 2.84267 2.87714 2.89574 2.90674 2.91092 Beta virt. eigenvalues -- 2.92790 2.94137 2.96956 2.99344 3.00831 Beta virt. eigenvalues -- 3.03607 3.05175 3.07765 3.09573 3.11651 Beta virt. eigenvalues -- 3.12689 3.14002 3.17660 3.19514 3.21826 Beta virt. eigenvalues -- 3.22777 3.24470 3.25771 3.26528 3.29264 Beta virt. eigenvalues -- 3.30802 3.32348 3.33544 3.34585 3.35926 Beta virt. eigenvalues -- 3.36805 3.37808 3.38839 3.39599 3.41344 Beta virt. eigenvalues -- 3.42952 3.43867 3.45299 3.46216 3.47432 Beta virt. eigenvalues -- 3.47592 3.49246 3.50592 3.51498 3.52525 Beta virt. eigenvalues -- 3.52874 3.54194 3.54866 3.56593 3.57294 Beta virt. eigenvalues -- 3.57722 3.58171 3.59814 3.61976 3.62569 Beta virt. eigenvalues -- 3.63180 3.64083 3.64723 3.65991 3.66936 Beta virt. eigenvalues -- 3.68975 3.70266 3.70968 3.71434 3.73233 Beta virt. eigenvalues -- 3.74018 3.75268 3.75494 3.75842 3.78417 Beta virt. eigenvalues -- 3.78898 3.80524 3.81946 3.82200 3.83450 Beta virt. eigenvalues -- 3.85228 3.86534 3.88339 3.88499 3.89712 Beta virt. eigenvalues -- 3.90455 3.91084 3.93497 3.94305 3.95502 Beta virt. eigenvalues -- 3.96102 3.98547 3.98831 4.00383 4.01586 Beta virt. eigenvalues -- 4.02164 4.03467 4.04873 4.05601 4.06377 Beta virt. eigenvalues -- 4.06733 4.08445 4.08583 4.09320 4.10269 Beta virt. eigenvalues -- 4.11519 4.12405 4.14112 4.15494 4.17176 Beta virt. eigenvalues -- 4.18248 4.19506 4.20446 4.20827 4.23256 Beta virt. eigenvalues -- 4.25149 4.25332 4.26936 4.30362 4.31012 Beta virt. eigenvalues -- 4.32673 4.33420 4.35311 4.35642 4.37443 Beta virt. eigenvalues -- 4.39411 4.40376 4.41638 4.43199 4.44124 Beta virt. eigenvalues -- 4.44564 4.47877 4.49989 4.50466 4.51768 Beta virt. eigenvalues -- 4.53159 4.54357 4.56908 4.57475 4.58487 Beta virt. eigenvalues -- 4.58919 4.59772 4.61146 4.61610 4.63962 Beta virt. eigenvalues -- 4.65992 4.66368 4.66770 4.67753 4.69097 Beta virt. eigenvalues -- 4.71789 4.72729 4.75120 4.75220 4.77666 Beta virt. eigenvalues -- 4.79487 4.80310 4.82329 4.83474 4.83949 Beta virt. eigenvalues -- 4.84580 4.88153 4.90539 4.90743 4.91703 Beta virt. eigenvalues -- 4.93437 4.96120 4.98371 4.98625 4.99403 Beta virt. eigenvalues -- 5.00263 5.01594 5.02601 5.03634 5.05486 Beta virt. eigenvalues -- 5.06975 5.07784 5.08711 5.09956 5.12258 Beta virt. eigenvalues -- 5.13705 5.15496 5.17052 5.18543 5.20462 Beta virt. eigenvalues -- 5.21093 5.21483 5.23899 5.24726 5.25851 Beta virt. eigenvalues -- 5.27404 5.28555 5.29169 5.30731 5.35083 Beta virt. eigenvalues -- 5.36131 5.37842 5.38625 5.41211 5.42672 Beta virt. eigenvalues -- 5.44542 5.45868 5.47787 5.49012 5.49907 Beta virt. eigenvalues -- 5.51059 5.55360 5.56784 5.58011 5.61638 Beta virt. eigenvalues -- 5.65206 5.65903 5.70518 5.75174 5.76891 Beta virt. eigenvalues -- 5.79184 5.82597 5.83269 5.85220 5.86278 Beta virt. eigenvalues -- 5.89270 5.89785 5.91925 5.93855 5.94842 Beta virt. eigenvalues -- 5.96977 5.98925 6.01052 6.05220 6.08403 Beta virt. eigenvalues -- 6.10605 6.13713 6.25853 6.32715 6.37840 Beta virt. eigenvalues -- 6.41512 6.45208 6.49328 6.52687 6.53483 Beta virt. eigenvalues -- 6.55913 6.58357 6.60602 6.62833 6.63460 Beta virt. eigenvalues -- 6.67248 6.69504 6.70174 6.75118 6.75289 Beta virt. eigenvalues -- 6.78468 6.80245 6.83059 6.84191 6.87600 Beta virt. eigenvalues -- 6.99757 7.01243 7.01614 7.02735 7.04919 Beta virt. eigenvalues -- 7.10314 7.11687 7.17741 7.18535 7.21876 Beta virt. eigenvalues -- 7.30543 7.36310 7.45114 7.49246 7.50389 Beta virt. eigenvalues -- 7.52204 7.66408 7.79873 7.83219 8.02199 Beta virt. eigenvalues -- 8.11399 8.42810 8.53493 14.90738 15.17409 Beta virt. eigenvalues -- 15.58972 17.39617 17.65275 17.91694 18.02544 Beta virt. eigenvalues -- 18.47481 19.35820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.982980 0.404479 0.436365 0.434118 -0.717530 0.075638 2 H 0.404479 0.367289 -0.001262 -0.007018 -0.003806 0.000288 3 H 0.436365 -0.001262 0.387397 -0.010240 -0.055391 -0.068594 4 H 0.434118 -0.007018 -0.010240 0.386110 -0.050990 0.016835 5 C -0.717530 -0.003806 -0.055391 -0.050990 6.734887 -0.469233 6 C 0.075638 0.000288 -0.068594 0.016835 -0.469233 6.630149 7 H 0.029522 0.005099 -0.001268 0.001790 -0.113969 0.344230 8 H -0.093848 -0.008601 -0.021381 0.000401 0.012645 0.262628 9 C -0.035014 0.004865 0.004852 -0.000108 0.028591 -0.105647 10 H -0.005298 0.001447 0.000873 -0.000862 0.052076 -0.103846 11 C 0.001488 -0.001319 0.000460 0.000652 -0.090636 0.100457 12 H -0.000872 -0.000344 -0.000184 0.000120 0.000524 0.007360 13 H 0.001492 0.000066 0.000139 -0.000017 -0.013742 0.013398 14 H 0.000513 -0.000134 0.000342 0.000094 0.003560 -0.011865 15 C -0.066511 -0.019903 0.015790 -0.017446 -0.508524 -0.135319 16 H 0.019549 0.000149 0.001175 0.002038 -0.144396 -0.014787 17 H -0.027113 -0.003872 0.001213 -0.004794 0.015675 -0.018903 18 H -0.035991 -0.002313 -0.003491 -0.006986 -0.089796 0.012968 19 O 0.029233 -0.007723 0.003906 -0.004789 -0.506100 0.150726 20 O 0.021276 -0.002687 -0.002781 0.003945 -0.044051 -0.128946 21 H 0.005869 -0.000904 -0.000239 0.001313 -0.031972 0.008080 22 O 0.005077 -0.000259 -0.003655 0.000640 0.028485 0.165644 7 8 9 10 11 12 1 C 0.029522 -0.093848 -0.035014 -0.005298 0.001488 -0.000872 2 H 0.005099 -0.008601 0.004865 0.001447 -0.001319 -0.000344 3 H -0.001268 -0.021381 0.004852 0.000873 0.000460 -0.000184 4 H 0.001790 0.000401 -0.000108 -0.000862 0.000652 0.000120 5 C -0.113969 0.012645 0.028591 0.052076 -0.090636 0.000524 6 C 0.344230 0.262628 -0.105647 -0.103846 0.100457 0.007360 7 H 0.422946 -0.059438 0.054334 -0.005311 0.002879 -0.007187 8 H -0.059438 0.585512 -0.066490 0.005083 -0.036106 0.001939 9 C 0.054334 -0.066490 5.667534 0.488610 -0.275944 -0.043401 10 H -0.005311 0.005083 0.488610 0.519079 -0.136368 -0.006893 11 C 0.002879 -0.036106 -0.275944 -0.136368 6.305385 0.413095 12 H -0.007187 0.001939 -0.043401 -0.006893 0.413095 0.366011 13 H 0.001875 -0.004793 -0.059863 -0.030059 0.434553 -0.002459 14 H 0.003158 -0.025660 0.000507 -0.010644 0.390676 -0.005020 15 C -0.043454 0.046756 -0.048500 -0.021178 0.018192 0.002822 16 H -0.005399 0.005079 -0.022850 -0.012488 0.008464 0.001211 17 H -0.012999 0.005295 0.008906 0.001441 -0.000424 0.000072 18 H 0.000274 0.002885 -0.002938 -0.000730 0.000345 0.000057 19 O 0.014582 -0.010029 0.052635 0.002568 0.007708 0.000405 20 O -0.001710 0.020131 0.040863 -0.002379 0.005464 0.000304 21 H 0.004227 0.014600 0.034520 0.025962 -0.012364 -0.000295 22 O -0.002419 0.000418 -0.390314 -0.047598 0.036702 0.004339 13 14 15 16 17 18 1 C 0.001492 0.000513 -0.066511 0.019549 -0.027113 -0.035991 2 H 0.000066 -0.000134 -0.019903 0.000149 -0.003872 -0.002313 3 H 0.000139 0.000342 0.015790 0.001175 0.001213 -0.003491 4 H -0.000017 0.000094 -0.017446 0.002038 -0.004794 -0.006986 5 C -0.013742 0.003560 -0.508524 -0.144396 0.015675 -0.089796 6 C 0.013398 -0.011865 -0.135319 -0.014787 -0.018903 0.012968 7 H 0.001875 0.003158 -0.043454 -0.005399 -0.012999 0.000274 8 H -0.004793 -0.025660 0.046756 0.005079 0.005295 0.002885 9 C -0.059863 0.000507 -0.048500 -0.022850 0.008906 -0.002938 10 H -0.030059 -0.010644 -0.021178 -0.012488 0.001441 -0.000730 11 C 0.434553 0.390676 0.018192 0.008464 -0.000424 0.000345 12 H -0.002459 -0.005020 0.002822 0.001211 0.000072 0.000057 13 H 0.369121 -0.001145 0.000729 0.000808 -0.000205 -0.000042 14 H -0.001145 0.398379 0.000178 0.000713 -0.000206 0.000025 15 C 0.000729 0.000178 6.690111 0.432680 0.421510 0.447998 16 H 0.000808 0.000713 0.432680 0.466936 -0.042256 0.000613 17 H -0.000205 -0.000206 0.421510 -0.042256 0.378321 0.011997 18 H -0.000042 0.000025 0.447998 0.000613 0.011997 0.365940 19 O 0.002423 0.000321 0.052278 0.034559 -0.008541 0.024802 20 O -0.000894 0.001052 0.020317 -0.000496 0.002454 -0.006248 21 H -0.006250 -0.003884 0.005527 -0.003238 0.000357 0.000625 22 O 0.020377 0.018806 -0.013508 -0.001255 -0.000824 -0.000876 19 20 21 22 1 C 0.029233 0.021276 0.005869 0.005077 2 H -0.007723 -0.002687 -0.000904 -0.000259 3 H 0.003906 -0.002781 -0.000239 -0.003655 4 H -0.004789 0.003945 0.001313 0.000640 5 C -0.506100 -0.044051 -0.031972 0.028485 6 C 0.150726 -0.128946 0.008080 0.165644 7 H 0.014582 -0.001710 0.004227 -0.002419 8 H -0.010029 0.020131 0.014600 0.000418 9 C 0.052635 0.040863 0.034520 -0.390314 10 H 0.002568 -0.002379 0.025962 -0.047598 11 C 0.007708 0.005464 -0.012364 0.036702 12 H 0.000405 0.000304 -0.000295 0.004339 13 H 0.002423 -0.000894 -0.006250 0.020377 14 H 0.000321 0.001052 -0.003884 0.018806 15 C 0.052278 0.020317 0.005527 -0.013508 16 H 0.034559 -0.000496 -0.003238 -0.001255 17 H -0.008541 0.002454 0.000357 -0.000824 18 H 0.024802 -0.006248 0.000625 -0.000876 19 O 8.900648 -0.217152 0.003203 0.015260 20 O -0.217152 8.858222 0.110189 -0.185302 21 H 0.003203 0.110189 0.566653 -0.024380 22 O 0.015260 -0.185302 -0.024380 9.097960 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005813 0.000974 -0.001164 0.000640 0.001638 0.001812 2 H 0.000974 -0.000128 -0.000362 -0.000088 -0.001449 -0.000006 3 H -0.001164 -0.000362 0.005224 0.000694 -0.005602 -0.002615 4 H 0.000640 -0.000088 0.000694 0.000215 -0.000555 -0.000757 5 C 0.001638 -0.001449 -0.005602 -0.000555 0.023095 0.008005 6 C 0.001812 -0.000006 -0.002615 -0.000757 0.008005 0.082341 7 H 0.002127 0.000773 0.002966 -0.000012 -0.012145 -0.028832 8 H -0.003008 0.000095 -0.005324 -0.000326 0.012300 0.034221 9 C 0.003134 0.000518 0.003916 -0.000020 -0.004662 -0.031538 10 H -0.000271 -0.000118 0.000022 0.000118 -0.004826 0.004739 11 C -0.000083 -0.000009 -0.000097 -0.000034 -0.001014 -0.000752 12 H -0.000019 0.000003 -0.000134 0.000009 0.001634 0.003234 13 H 0.000037 -0.000003 0.000031 -0.000002 -0.000111 -0.001577 14 H 0.000055 0.000022 0.000175 -0.000014 -0.000928 -0.004346 15 C 0.000588 0.000194 0.001929 0.000204 -0.012829 -0.006998 16 H 0.000263 0.000119 0.000212 -0.000186 -0.001132 -0.000265 17 H -0.000328 -0.000264 -0.000449 0.000297 0.002552 0.003066 18 H 0.000275 0.000099 0.000158 0.000008 -0.001044 -0.000273 19 O -0.005518 0.000198 0.001573 0.000269 -0.003718 -0.001225 20 O 0.001827 -0.000278 -0.001143 0.000658 0.001358 -0.014833 21 H -0.000181 0.000210 0.000522 -0.000383 0.005288 0.001294 22 O -0.001024 -0.000006 -0.001948 0.000028 0.000488 0.022029 7 8 9 10 11 12 1 C 0.002127 -0.003008 0.003134 -0.000271 -0.000083 -0.000019 2 H 0.000773 0.000095 0.000518 -0.000118 -0.000009 0.000003 3 H 0.002966 -0.005324 0.003916 0.000022 -0.000097 -0.000134 4 H -0.000012 -0.000326 -0.000020 0.000118 -0.000034 0.000009 5 C -0.012145 0.012300 -0.004662 -0.004826 -0.001014 0.001634 6 C -0.028832 0.034221 -0.031538 0.004739 -0.000752 0.003234 7 H 0.031697 -0.027558 0.030198 -0.000710 -0.000318 -0.004311 8 H -0.027558 0.036751 -0.045179 0.003193 0.000234 0.003781 9 C 0.030198 -0.045179 0.043569 0.000600 -0.006886 0.002105 10 H -0.000710 0.003193 0.000600 0.008553 0.000026 0.003722 11 C -0.000318 0.000234 -0.006886 0.000026 0.046093 -0.001436 12 H -0.004311 0.003781 0.002105 0.003722 -0.001436 0.006152 13 H 0.000895 -0.000911 0.000379 -0.002231 0.002188 -0.002669 14 H 0.002922 -0.004519 -0.002560 -0.002582 0.005468 -0.004182 15 C 0.007794 -0.006035 0.001720 0.002166 0.000269 -0.000822 16 H 0.000678 -0.000853 -0.001593 0.001422 -0.000189 0.000022 17 H -0.003382 0.001567 -0.001383 -0.000589 0.000191 0.000178 18 H 0.000896 -0.000549 0.000507 0.000202 -0.000016 -0.000069 19 O -0.003687 0.004811 -0.003464 0.001216 -0.000074 0.000361 20 O 0.005508 -0.009649 0.020481 -0.001639 0.001299 -0.000741 21 H -0.000005 -0.005553 -0.007654 0.003814 0.000315 -0.000155 22 O -0.006415 0.021749 -0.090339 -0.016172 0.000102 -0.003810 13 14 15 16 17 18 1 C 0.000037 0.000055 0.000588 0.000263 -0.000328 0.000275 2 H -0.000003 0.000022 0.000194 0.000119 -0.000264 0.000099 3 H 0.000031 0.000175 0.001929 0.000212 -0.000449 0.000158 4 H -0.000002 -0.000014 0.000204 -0.000186 0.000297 0.000008 5 C -0.000111 -0.000928 -0.012829 -0.001132 0.002552 -0.001044 6 C -0.001577 -0.004346 -0.006998 -0.000265 0.003066 -0.000273 7 H 0.000895 0.002922 0.007794 0.000678 -0.003382 0.000896 8 H -0.000911 -0.004519 -0.006035 -0.000853 0.001567 -0.000549 9 C 0.000379 -0.002560 0.001720 -0.001593 -0.001383 0.000507 10 H -0.002231 -0.002582 0.002166 0.001422 -0.000589 0.000202 11 C 0.002188 0.005468 0.000269 -0.000189 0.000191 -0.000016 12 H -0.002669 -0.004182 -0.000822 0.000022 0.000178 -0.000069 13 H 0.000074 0.002096 0.000199 -0.000015 -0.000029 0.000015 14 H 0.002096 0.006543 0.000492 -0.000006 -0.000038 0.000035 15 C 0.000199 0.000492 0.009520 0.000546 -0.002619 -0.000072 16 H -0.000015 -0.000006 0.000546 -0.000204 0.000065 0.000147 17 H -0.000029 -0.000038 -0.002619 0.000065 0.002339 -0.000896 18 H 0.000015 0.000035 -0.000072 0.000147 -0.000896 0.000199 19 O -0.000251 -0.000377 0.001117 -0.000563 -0.000072 0.000456 20 O 0.000199 0.001037 0.007002 0.001211 -0.000304 0.000235 21 H 0.000496 0.000599 -0.002838 -0.000737 0.000076 -0.000134 22 O 0.001962 0.001527 -0.001666 0.000503 0.000129 -0.000175 19 20 21 22 1 C -0.005518 0.001827 -0.000181 -0.001024 2 H 0.000198 -0.000278 0.000210 -0.000006 3 H 0.001573 -0.001143 0.000522 -0.001948 4 H 0.000269 0.000658 -0.000383 0.000028 5 C -0.003718 0.001358 0.005288 0.000488 6 C -0.001225 -0.014833 0.001294 0.022029 7 H -0.003687 0.005508 -0.000005 -0.006415 8 H 0.004811 -0.009649 -0.005553 0.021749 9 C -0.003464 0.020481 -0.007654 -0.090339 10 H 0.001216 -0.001639 0.003814 -0.016172 11 C -0.000074 0.001299 0.000315 0.000102 12 H 0.000361 -0.000741 -0.000155 -0.003810 13 H -0.000251 0.000199 0.000496 0.001962 14 H -0.000377 0.001037 0.000599 0.001527 15 C 0.001117 0.007002 -0.002838 -0.001666 16 H -0.000563 0.001211 -0.000737 0.000503 17 H -0.000072 -0.000304 0.000076 0.000129 18 H 0.000456 0.000235 -0.000134 -0.000175 19 O 0.107436 -0.036787 -0.001322 0.009106 20 O -0.036787 0.338540 0.030816 -0.062261 21 H -0.001322 0.030816 -0.121873 0.019328 22 O 0.009106 -0.062261 0.019328 0.793488 Mulliken charges and spin densities: 1 2 1 C -1.465420 -0.004040 2 H 0.276462 0.000494 3 H 0.315972 -0.001418 4 H 0.255196 0.000763 5 C 1.963695 0.006342 6 C -0.731259 0.066725 7 H 0.368236 -0.000920 8 H 0.362973 0.009240 9 C 0.664854 -0.088149 10 H 0.286516 0.000657 11 C -1.173359 0.045277 12 H 0.268395 0.002852 13 H 0.274489 0.000771 14 H 0.240235 0.001420 15 C -1.280545 -0.000136 16 H 0.273191 -0.000554 17 H 0.272897 0.000107 18 H 0.280885 0.000002 19 O -0.540923 0.069483 20 O -0.491570 0.282535 21 H 0.302398 -0.078077 22 O -0.723319 0.686625 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.617790 -0.004200 5 C 1.963695 0.006342 6 C -0.000049 0.075045 9 C 0.951370 -0.087491 11 C -0.390240 0.050321 15 C -0.453573 -0.000582 19 O -0.540923 0.069483 20 O -0.189172 0.204458 22 O -0.723319 0.686625 APT charges: 1 1 C -2.454477 2 H 0.641979 3 H 0.495823 4 H 0.857210 5 C 1.435056 6 C -1.252361 7 H 0.676131 8 H 0.614453 9 C 0.529239 10 H 0.552887 11 C -2.700171 12 H 0.610741 13 H 0.886066 14 H 0.617088 15 C -2.432107 16 H 0.422394 17 H 0.713080 18 H 0.779932 19 O -0.315196 20 O -0.611346 21 H 0.610352 22 O -0.676772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.459464 5 C 1.435056 6 C 0.038223 9 C 1.082126 11 C -0.586276 15 C -0.516701 19 O -0.315196 20 O -0.000995 22 O -0.676772 Electronic spatial extent (au): = 1318.7259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1193 Y= -3.5977 Z= 0.5878 Tot= 3.6474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7289 YY= -58.7979 ZZ= -56.1450 XY= -0.0667 XZ= -1.2151 YZ= 0.7550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8284 YY= -2.2407 ZZ= 0.4123 XY= -0.0667 XZ= -1.2151 YZ= 0.7550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0887 YYY= 5.9231 ZZZ= -1.9376 XYY= 1.1777 XXY= -3.6176 XXZ= -2.3126 XZZ= 1.1832 YZZ= 3.1314 YYZ= -0.1670 XYZ= -1.3389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.7271 YYYY= -448.9836 ZZZZ= -247.6586 XXXY= -9.5078 XXXZ= 1.3397 YYYX= 6.2546 YYYZ= -4.9276 ZZZX= 3.0389 ZZZY= 0.2508 XXYY= -256.5693 XXZZ= -211.6746 YYZZ= -118.4557 XXYZ= 0.5497 YYXZ= -2.9434 ZZXY= 0.9944 N-N= 5.154491056668D+02 E-N=-2.110807091721D+03 KE= 4.589668554007D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.847 -3.084 104.419 3.412 1.923 91.284 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00145 -1.62540 -0.57998 -0.54218 2 H(1) 0.00007 0.32322 0.11533 0.10781 3 H(1) 0.00003 0.14339 0.05117 0.04783 4 H(1) 0.00022 1.00520 0.35868 0.33530 5 C(13) -0.00165 -1.85630 -0.66237 -0.61919 6 C(13) 0.04077 45.83444 16.35487 15.28872 7 H(1) 0.00230 10.28664 3.67053 3.43125 8 H(1) -0.00104 -4.64574 -1.65772 -1.54965 9 C(13) -0.02158 -24.26079 -8.65685 -8.09253 10 H(1) 0.00053 2.38574 0.85129 0.79580 11 C(13) 0.02151 24.18342 8.62925 8.06672 12 H(1) 0.00265 11.83485 4.22297 3.94768 13 H(1) -0.00073 -3.26128 -1.16370 -1.08784 14 H(1) -0.00063 -2.80835 -1.00209 -0.93676 15 C(13) -0.00053 -0.59279 -0.21152 -0.19773 16 H(1) -0.00001 -0.03423 -0.01221 -0.01142 17 H(1) -0.00023 -1.02532 -0.36586 -0.34201 18 H(1) 0.00005 0.21457 0.07656 0.07157 19 O(17) 0.01191 -7.22095 -2.57662 -2.40865 20 O(17) -0.02265 13.72806 4.89851 4.57919 21 H(1) -0.02161 -96.57905 -34.46181 -32.21530 22 O(17) 0.01305 -7.90865 -2.82200 -2.63804 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001523 -0.000753 -0.000769 2 Atom 0.000631 0.000160 -0.000791 3 Atom 0.001027 -0.002139 0.001112 4 Atom 0.002621 -0.000969 -0.001652 5 Atom 0.002416 0.003305 -0.005720 6 Atom -0.007933 -0.000042 0.007975 7 Atom -0.004417 0.009491 -0.005074 8 Atom -0.005989 -0.001153 0.007142 9 Atom 0.016045 0.012628 -0.028673 10 Atom -0.005490 0.005313 0.000177 11 Atom 0.007036 0.015975 -0.023011 12 Atom -0.002462 0.007355 -0.004893 13 Atom 0.008021 0.000025 -0.008046 14 Atom -0.002374 0.000256 0.002117 15 Atom 0.000751 0.001376 -0.002128 16 Atom -0.001012 0.001845 -0.000832 17 Atom 0.000092 0.001582 -0.001674 18 Atom 0.000785 0.000794 -0.001578 19 Atom 0.347354 -0.126632 -0.220722 20 Atom 0.878538 -0.227614 -0.650924 21 Atom 0.143299 -0.053350 -0.089949 22 Atom 2.226955 -1.278085 -0.948870 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002727 -0.001893 -0.002749 2 Atom 0.001655 -0.001568 -0.001468 3 Atom 0.001765 -0.004466 -0.002572 4 Atom 0.002188 -0.001498 -0.000836 5 Atom 0.007120 -0.001504 -0.002161 6 Atom 0.036598 -0.042541 -0.044069 7 Atom 0.000573 -0.001895 -0.002352 8 Atom 0.003629 -0.004497 -0.006238 9 Atom -0.000668 -0.011970 0.006961 10 Atom 0.001638 0.002731 0.012406 11 Atom -0.041272 0.017392 -0.019273 12 Atom -0.001779 0.001086 0.001213 13 Atom -0.007720 -0.002792 -0.000051 14 Atom -0.005420 0.005535 -0.005140 15 Atom 0.002678 0.002058 0.000998 16 Atom 0.001803 0.001600 0.002776 17 Atom 0.001973 0.000395 0.000358 18 Atom 0.002356 0.001372 0.001354 19 Atom -0.210938 0.016462 -0.035411 20 Atom -0.811948 0.090493 -0.034841 21 Atom -0.072442 -0.013203 -0.010246 22 Atom -0.417611 -1.170988 0.147346 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.485 -0.173 -0.162 -0.1771 0.7642 0.6202 1 C(13) Bbb -0.0014 -0.192 -0.069 -0.064 0.7086 -0.3383 0.6192 Bcc 0.0050 0.678 0.242 0.226 0.6830 0.5491 -0.4816 Baa -0.0019 -1.039 -0.371 -0.347 0.2852 0.3867 0.8770 2 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 -0.6949 0.7136 -0.0887 Bcc 0.0032 1.717 0.613 0.573 0.6601 0.5842 -0.4722 Baa -0.0038 -2.049 -0.731 -0.684 0.4033 0.6112 0.6811 3 H(1) Bbb -0.0028 -1.481 -0.528 -0.494 -0.6435 0.7186 -0.2638 Bcc 0.0066 3.530 1.260 1.177 -0.6506 -0.3318 0.6830 Baa -0.0022 -1.182 -0.422 -0.394 0.0252 0.5263 0.8499 4 H(1) Bbb -0.0019 -1.038 -0.371 -0.346 -0.5014 0.7422 -0.4447 Bcc 0.0042 2.220 0.792 0.741 0.8648 0.4150 -0.2826 Baa -0.0062 -0.834 -0.298 -0.278 -0.0330 0.2446 0.9691 5 C(13) Bbb -0.0042 -0.564 -0.201 -0.188 0.7390 -0.6469 0.1884 Bcc 0.0104 1.398 0.499 0.466 0.6729 0.7223 -0.1594 Baa -0.0433 -5.805 -2.071 -1.936 0.7696 -0.0006 0.6385 6 C(13) Bbb -0.0396 -5.316 -1.897 -1.773 -0.3625 0.8227 0.4378 Bcc 0.0829 11.121 3.968 3.710 -0.5256 -0.5684 0.6330 Baa -0.0068 -3.630 -1.295 -1.211 0.6056 0.0928 0.7903 7 H(1) Bbb -0.0031 -1.660 -0.592 -0.554 0.7934 -0.1463 -0.5908 Bcc 0.0099 5.290 1.888 1.764 0.0608 0.9849 -0.1622 Baa -0.0081 -4.296 -1.533 -1.433 0.9186 -0.3775 0.1169 8 H(1) Bbb -0.0042 -2.244 -0.801 -0.749 0.2594 0.7992 0.5421 Bcc 0.0123 6.541 2.334 2.182 -0.2981 -0.4677 0.8321 Baa -0.0326 -4.380 -1.563 -1.461 0.2344 -0.1444 0.9614 9 C(13) Bbb 0.0127 1.709 0.610 0.570 0.3677 0.9286 0.0498 Bcc 0.0199 2.670 0.953 0.891 0.8999 -0.3418 -0.2707 Baa -0.0102 -5.439 -1.941 -1.814 -0.2415 -0.5905 0.7700 10 H(1) Bbb -0.0056 -3.010 -1.074 -1.004 0.9603 -0.2594 0.1023 Bcc 0.0158 8.449 3.015 2.818 0.1393 0.7642 0.6298 Baa -0.0310 -4.164 -1.486 -1.389 -0.2447 0.1761 0.9535 11 C(13) Bbb -0.0300 -4.026 -1.437 -1.343 0.7298 0.6809 0.0616 Bcc 0.0610 8.191 2.923 2.732 -0.6384 0.7109 -0.2951 Baa -0.0056 -2.965 -1.058 -0.989 -0.3985 -0.1401 0.9064 12 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 0.9026 0.1155 0.4146 Bcc 0.0077 4.134 1.475 1.379 -0.1628 0.9834 0.0804 Baa -0.0088 -4.716 -1.683 -1.573 0.2620 0.2335 0.9364 13 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 0.4497 0.8289 -0.3326 Bcc 0.0130 6.927 2.472 2.311 0.8539 -0.5083 -0.1122 Baa -0.0070 -3.714 -1.325 -1.239 0.8521 0.4523 -0.2634 14 H(1) Bbb -0.0039 -2.106 -0.751 -0.702 -0.1439 0.6863 0.7130 Bcc 0.0109 5.820 2.077 1.941 0.5032 -0.5696 0.6498 Baa -0.0032 -0.435 -0.155 -0.145 -0.5151 0.1152 0.8494 15 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 -0.5413 0.7246 -0.4265 Bcc 0.0045 0.597 0.213 0.199 0.6646 0.6795 0.3109 Baa -0.0028 -1.472 -0.525 -0.491 -0.4148 -0.3451 0.8419 16 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.8214 -0.5400 0.1834 Bcc 0.0046 2.454 0.876 0.819 0.3914 0.7676 0.5075 Baa -0.0018 -0.940 -0.335 -0.313 -0.2568 0.0481 0.9653 17 H(1) Bbb -0.0012 -0.663 -0.237 -0.221 0.7821 -0.5764 0.2368 Bcc 0.0030 1.603 0.572 0.535 0.5678 0.8157 0.1104 Baa -0.0023 -1.209 -0.431 -0.403 -0.2507 -0.2238 0.9418 18 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 -0.7025 0.7115 -0.0179 Bcc 0.0038 2.045 0.730 0.682 0.6661 0.6661 0.3356 Baa -0.2427 17.558 6.265 5.857 0.1845 0.5780 0.7949 19 O(17) Bbb -0.1862 13.472 4.807 4.494 0.3088 0.7338 -0.6052 Bcc 0.4288 -31.030 -11.072 -10.351 0.9331 -0.3571 0.0431 Baa -0.6678 48.322 17.243 16.119 -0.3694 -0.6271 0.6858 20 O(17) Bbb -0.6448 46.657 16.648 15.563 0.2893 0.6237 0.7261 Bcc 1.3126 -94.979 -33.891 -31.682 0.8831 -0.4666 0.0490 Baa -0.0990 -52.846 -18.857 -17.628 0.1951 0.4986 0.8446 21 H(1) Bbb -0.0684 -36.494 -13.022 -12.173 0.2437 0.8095 -0.5342 Bcc 0.1674 89.340 31.879 29.801 0.9500 -0.3100 -0.0364 Baa -1.3408 97.021 34.620 32.363 0.1903 -0.5849 0.7885 22 O(17) Bbb -1.3210 95.583 34.107 31.883 0.2698 0.8034 0.5308 Bcc 2.6618 -192.605 -68.726 -64.246 0.9439 -0.1117 -0.3107 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859709 -0.000638110 -0.000460531 2 1 0.000562240 0.002891186 -0.002374214 3 1 -0.000271350 -0.002778405 -0.002384646 4 1 0.003833994 -0.000688665 0.000881831 5 6 0.001632216 0.006531361 -0.004951894 6 6 -0.000158929 -0.000022500 -0.000433915 7 1 -0.000039414 0.003781751 -0.000653562 8 1 -0.000574699 -0.000910347 -0.003320716 9 6 -0.000547684 0.003011612 0.001262637 10 1 0.000075670 0.001023754 0.003410452 11 6 -0.000856960 0.000524337 -0.000135065 12 1 -0.000314822 0.004298090 0.000630755 13 1 -0.003318182 -0.001301733 0.001730016 14 1 -0.001111500 -0.000463359 -0.003595500 15 6 0.000450772 0.000227076 0.001504669 16 1 -0.001976825 0.000972856 0.002904717 17 1 0.000797801 0.003513464 -0.001242694 18 1 0.003249446 -0.000592457 0.002086719 19 8 0.004655289 0.001571680 0.012534614 20 8 0.007312745 -0.012175715 -0.009689658 21 1 -0.011565436 -0.000126902 0.003142962 22 8 -0.002694081 -0.008648973 -0.000846977 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534614 RMS 0.003823184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014375686 RMS 0.003336309 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.58792 0.00227 0.00247 0.00299 0.00391 Eigenvalues --- 0.00792 0.03188 0.03478 0.03700 0.04099 Eigenvalues --- 0.04322 0.04391 0.04443 0.04476 0.04502 Eigenvalues --- 0.04564 0.04845 0.05832 0.06422 0.06834 Eigenvalues --- 0.07371 0.08252 0.08642 0.11220 0.11996 Eigenvalues --- 0.12045 0.12372 0.13083 0.13672 0.13953 Eigenvalues --- 0.14308 0.14702 0.14998 0.15648 0.17491 Eigenvalues --- 0.19253 0.20754 0.22272 0.23641 0.25472 Eigenvalues --- 0.26108 0.27335 0.28411 0.30261 0.31019 Eigenvalues --- 0.32633 0.32867 0.32892 0.33089 0.33131 Eigenvalues --- 0.33187 0.33240 0.33292 0.33682 0.33744 Eigenvalues --- 0.33853 0.34686 0.38773 0.60556 0.90586 Eigenvectors required to have negative eigenvalues: R21 A15 R20 A11 D49 1 0.74572 -0.23818 -0.23209 -0.19039 -0.18310 A37 D29 A17 R13 D28 1 -0.16199 0.14026 0.12899 0.12583 0.11820 RFO step: Lambda0=1.665498318D-07 Lambda=-3.29324075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02386214 RMS(Int)= 0.00010481 Iteration 2 RMS(Cart)= 0.00016470 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07267 -0.00375 0.00000 -0.01146 -0.01146 2.06121 R2 2.06724 -0.00362 0.00000 -0.01034 -0.01034 2.05690 R3 2.07027 -0.00393 0.00000 -0.01116 -0.01116 2.05910 R4 2.88708 -0.00667 0.00000 -0.01744 -0.01744 2.86963 R5 2.92454 -0.00963 0.00000 -0.02240 -0.02240 2.90214 R6 2.89421 -0.00708 0.00000 -0.02024 -0.02024 2.87397 R7 2.77572 -0.01223 0.00000 -0.03709 -0.03709 2.73863 R8 2.07310 -0.00382 0.00000 -0.01174 -0.01174 2.06136 R9 2.06981 -0.00345 0.00000 -0.00969 -0.00969 2.06012 R10 2.94435 -0.00865 0.00000 -0.02691 -0.02691 2.91745 R11 2.08113 -0.00351 0.00000 -0.00873 -0.00873 2.07240 R12 2.90255 -0.00649 0.00000 -0.01815 -0.01815 2.88440 R13 2.65340 -0.00897 0.00000 -0.02550 -0.02550 2.62790 R14 2.07295 -0.00432 0.00000 -0.01253 -0.01253 2.06043 R15 2.06857 -0.00395 0.00000 -0.01161 -0.01161 2.05696 R16 2.06988 -0.00375 0.00000 -0.01081 -0.01081 2.05907 R17 2.06947 -0.00355 0.00000 -0.01033 -0.01033 2.05914 R18 2.07020 -0.00378 0.00000 -0.01164 -0.01164 2.05856 R19 2.06931 -0.00385 0.00000 -0.01093 -0.01093 2.05838 R20 2.65361 -0.01438 0.00000 -0.05462 -0.05462 2.59899 R21 2.05893 -0.01190 0.00000 -0.02405 -0.02405 2.03487 A1 1.89273 0.00054 0.00000 0.00112 0.00111 1.89384 A2 1.89260 0.00065 0.00000 0.00302 0.00302 1.89561 A3 1.92349 -0.00049 0.00000 -0.00421 -0.00421 1.91928 A4 1.89668 0.00074 0.00000 0.00380 0.00380 1.90047 A5 1.92648 -0.00064 0.00000 -0.00220 -0.00220 1.92428 A6 1.93097 -0.00073 0.00000 -0.00129 -0.00129 1.92968 A7 1.94851 0.00017 0.00000 -0.00501 -0.00505 1.94346 A8 1.95099 -0.00040 0.00000 -0.00277 -0.00284 1.94814 A9 1.91361 0.00102 0.00000 0.00517 0.00517 1.91878 A10 1.95555 0.00041 0.00000 -0.00647 -0.00650 1.94905 A11 1.90869 -0.00203 0.00000 0.00124 0.00127 1.90996 A12 1.77869 0.00084 0.00000 0.00953 0.00954 1.78823 A13 1.87935 0.00246 0.00000 0.00223 0.00224 1.88159 A14 1.93081 0.00144 0.00000 0.00154 0.00152 1.93232 A15 2.02724 -0.00686 0.00000 -0.01415 -0.01416 2.01308 A16 1.87658 -0.00078 0.00000 0.00344 0.00342 1.88000 A17 1.87445 0.00188 0.00000 0.00604 0.00604 1.88049 A18 1.86963 0.00217 0.00000 0.00220 0.00217 1.87180 A19 1.90780 0.00003 0.00000 -0.00039 -0.00040 1.90740 A20 1.93087 -0.00037 0.00000 -0.00359 -0.00360 1.92727 A21 1.91824 -0.00119 0.00000 0.00331 0.00330 1.92154 A22 1.91215 0.00058 0.00000 -0.00135 -0.00135 1.91080 A23 1.92010 -0.00014 0.00000 0.00424 0.00423 1.92434 A24 1.87453 0.00110 0.00000 -0.00219 -0.00219 1.87234 A25 1.91665 -0.00070 0.00000 -0.00425 -0.00426 1.91239 A26 1.92562 -0.00017 0.00000 0.00171 0.00171 1.92733 A27 1.92988 -0.00057 0.00000 -0.00485 -0.00486 1.92502 A28 1.89230 0.00046 0.00000 0.00273 0.00274 1.89504 A29 1.90591 0.00049 0.00000 0.00112 0.00110 1.90701 A30 1.89284 0.00053 0.00000 0.00378 0.00378 1.89663 A31 1.94622 -0.00093 0.00000 -0.00459 -0.00460 1.94162 A32 1.91644 -0.00040 0.00000 -0.00190 -0.00190 1.91453 A33 1.92572 -0.00063 0.00000 -0.00176 -0.00177 1.92396 A34 1.89419 0.00066 0.00000 0.00285 0.00284 1.89703 A35 1.88973 0.00079 0.00000 0.00275 0.00275 1.89248 A36 1.89029 0.00059 0.00000 0.00300 0.00300 1.89329 A37 1.91784 -0.00621 0.00000 0.00149 0.00149 1.91933 A38 1.77080 -0.00072 0.00000 0.01682 0.01682 1.78762 D1 -0.99631 -0.00068 0.00000 0.00629 0.00628 -0.99003 D2 1.20977 -0.00031 0.00000 -0.00847 -0.00847 1.20129 D3 -3.11430 0.00107 0.00000 0.00451 0.00450 -3.10979 D4 1.09393 -0.00074 0.00000 0.00359 0.00359 1.09753 D5 -2.98317 -0.00037 0.00000 -0.01117 -0.01116 -2.99434 D6 -1.02405 0.00102 0.00000 0.00181 0.00181 -1.02224 D7 -3.08926 -0.00070 0.00000 0.00607 0.00606 -3.08320 D8 -0.88318 -0.00034 0.00000 -0.00869 -0.00869 -0.89187 D9 1.07594 0.00105 0.00000 0.00429 0.00428 1.08022 D10 1.53575 0.00055 0.00000 -0.01254 -0.01253 1.52321 D11 -0.51032 -0.00075 0.00000 -0.01883 -0.01882 -0.52914 D12 -2.64595 0.00033 0.00000 -0.01235 -0.01234 -2.65829 D13 -0.66784 0.00062 0.00000 0.00024 0.00023 -0.66761 D14 -2.71391 -0.00068 0.00000 -0.00605 -0.00606 -2.71997 D15 1.43365 0.00040 0.00000 0.00043 0.00042 1.43407 D16 -2.62660 0.00056 0.00000 -0.00847 -0.00847 -2.63508 D17 1.61051 -0.00074 0.00000 -0.01476 -0.01476 1.59575 D18 -0.52512 0.00034 0.00000 -0.00828 -0.00828 -0.53340 D19 -3.10437 0.00042 0.00000 0.00804 0.00804 -3.09633 D20 -1.00422 0.00037 0.00000 0.00737 0.00737 -0.99685 D21 1.07806 0.00046 0.00000 0.00879 0.00879 1.08685 D22 -0.90213 0.00065 0.00000 -0.00597 -0.00596 -0.90810 D23 1.19801 0.00061 0.00000 -0.00664 -0.00663 1.19138 D24 -3.00289 0.00069 0.00000 -0.00523 -0.00522 -3.00811 D25 1.13648 -0.00106 0.00000 -0.00205 -0.00205 1.13443 D26 -3.04656 -0.00110 0.00000 -0.00272 -0.00272 -3.04928 D27 -0.96427 -0.00102 0.00000 -0.00130 -0.00130 -0.96558 D28 1.17743 0.00049 0.00000 0.00223 0.00221 1.17964 D29 -0.96435 0.00094 0.00000 0.00431 0.00431 -0.96004 D30 -3.03660 0.00092 0.00000 0.00626 0.00627 -3.03034 D31 -0.76518 -0.00023 0.00000 0.00136 0.00137 -0.76381 D32 -2.87224 -0.00073 0.00000 0.00556 0.00556 -2.86668 D33 1.34379 -0.00112 0.00000 0.00841 0.00842 1.35221 D34 1.33893 -0.00012 0.00000 -0.00045 -0.00046 1.33847 D35 -0.76813 -0.00062 0.00000 0.00374 0.00373 -0.76440 D36 -2.83528 -0.00101 0.00000 0.00659 0.00658 -2.82870 D37 -2.93269 0.00097 0.00000 0.00756 0.00756 -2.92513 D38 1.24344 0.00047 0.00000 0.01175 0.01175 1.25519 D39 -0.82372 0.00008 0.00000 0.01460 0.01461 -0.80911 D40 1.14519 0.00031 0.00000 -0.00296 -0.00296 1.14223 D41 -3.05316 0.00034 0.00000 -0.00119 -0.00119 -3.05435 D42 -0.95923 0.00052 0.00000 0.00150 0.00150 -0.95773 D43 -0.95928 0.00013 0.00000 0.00068 0.00068 -0.95860 D44 1.12555 0.00016 0.00000 0.00245 0.00245 1.12800 D45 -3.06370 0.00034 0.00000 0.00514 0.00514 -3.05856 D46 -3.04444 -0.00067 0.00000 -0.00237 -0.00236 -3.04680 D47 -0.95960 -0.00065 0.00000 -0.00060 -0.00060 -0.96019 D48 1.13433 -0.00047 0.00000 0.00210 0.00209 1.13643 D49 1.58477 -0.00271 0.00000 -0.02093 -0.02093 1.56384 Item Value Threshold Converged? Maximum Force 0.014376 0.000450 NO RMS Force 0.003336 0.000300 NO Maximum Displacement 0.073457 0.001800 NO RMS Displacement 0.023831 0.001200 NO Predicted change in Energy=-1.668202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126711 -0.196155 1.135771 2 1 0 -2.156928 -1.097385 1.749449 3 1 0 -1.873169 0.648220 1.774131 4 1 0 -3.116231 -0.031955 0.710115 5 6 0 -1.091999 -0.352569 0.035371 6 6 0 0.295646 -0.667210 0.613257 7 1 0 0.369839 -1.748938 0.732656 8 1 0 0.414477 -0.215789 1.598428 9 6 0 1.490502 -0.205933 -0.248721 10 1 0 1.295879 -0.452834 -1.299357 11 6 0 2.773693 -0.895533 0.206958 12 1 0 2.699240 -1.966906 0.018709 13 1 0 3.629645 -0.505807 -0.341026 14 1 0 2.935317 -0.727952 1.271407 15 6 0 -1.519981 -1.387863 -0.993197 16 1 0 -0.753397 -1.528209 -1.754766 17 1 0 -1.701071 -2.342183 -0.500100 18 1 0 -2.439815 -1.073047 -1.484371 19 8 0 -1.021947 0.861252 -0.753279 20 8 0 -0.505028 1.885224 0.005533 21 1 0 0.553009 1.794475 -0.172899 22 8 0 1.683739 1.163556 -0.103790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090746 0.000000 3 H 1.088466 1.768690 0.000000 4 H 1.089631 1.770768 1.771997 0.000000 5 C 1.518543 2.151020 2.152927 2.157681 0.000000 6 C 2.522445 2.736988 2.789578 3.471864 1.535745 7 H 2.967557 2.800525 3.444143 3.886030 2.138463 8 H 2.583035 2.722524 2.451674 3.645380 2.175162 9 C 3.873131 4.253365 4.016938 4.708676 2.602215 10 H 4.208308 4.651079 4.549892 4.866399 2.737429 11 C 5.036444 5.170206 5.141257 5.974122 3.907406 12 H 5.260531 5.228183 5.552236 6.167803 4.120663 13 H 5.950836 6.180977 6.007215 6.843704 4.739101 14 H 5.091692 5.127959 5.026740 6.117246 4.229418 15 C 2.514119 2.830580 3.453763 2.699588 1.520840 16 H 3.466347 3.799346 4.294630 3.727922 2.168265 17 H 2.731791 2.611092 3.760886 2.967230 2.148549 18 H 2.780669 3.246261 3.728497 2.521345 2.155299 19 O 2.430458 3.374624 2.675400 2.706542 1.449220 20 O 2.870442 3.829618 2.555372 3.315177 2.313686 21 H 3.585544 4.404773 3.315293 4.192718 2.712790 22 O 4.231413 4.826704 4.055090 5.013123 3.165869 6 7 8 9 10 6 C 0.000000 7 H 1.090824 0.000000 8 H 1.090167 1.761278 0.000000 9 C 1.543847 2.144726 2.137730 0.000000 10 H 2.168990 2.581959 3.038128 1.096665 0.000000 11 C 2.521492 2.604452 2.822081 1.526358 2.156131 12 H 2.796420 2.446087 3.283606 2.152579 2.449314 13 H 3.471636 3.650274 3.766019 2.162031 2.523424 14 H 2.721160 2.813244 2.593046 2.161200 3.061417 15 C 2.529138 2.584640 3.439826 3.318766 2.982797 16 H 2.729349 2.738183 3.785537 3.008599 2.358678 17 H 2.834075 2.481995 3.660726 3.848752 3.631826 18 H 3.470950 3.642279 4.287835 4.210239 3.791346 19 O 2.437144 3.310312 2.958693 2.775944 2.719805 20 O 2.743233 3.808049 2.792322 2.901676 3.226844 21 H 2.596954 3.661879 2.682901 2.210492 2.621291 22 O 2.406795 3.302816 2.532028 1.390627 2.047567 11 12 13 14 15 11 C 0.000000 12 H 1.090331 0.000000 13 H 1.088498 1.769145 0.000000 14 H 1.089613 1.777636 1.769571 0.000000 15 C 4.485353 4.377336 5.265168 5.041189 0.000000 16 H 4.085217 3.906196 4.717523 4.837845 1.089649 17 H 4.755653 4.446654 5.640400 5.219202 1.089342 18 H 5.483864 5.428455 6.202205 6.050244 1.089246 19 O 4.291297 4.737265 4.865811 4.720685 2.316056 20 O 4.303858 5.010631 4.788805 4.501900 3.569410 21 H 3.508828 4.334861 3.845160 3.758198 3.885544 22 O 2.350406 3.293333 2.574801 2.652436 4.191015 16 17 18 19 20 16 H 0.000000 17 H 1.770544 0.000000 18 H 1.767567 1.767835 0.000000 19 O 2.604730 3.284403 2.507261 0.000000 20 O 3.848619 4.422348 3.835959 1.375326 0.000000 21 H 3.905026 4.722275 4.347371 1.920477 1.076808 22 O 3.988853 4.889193 4.890000 2.798922 2.307263 21 22 21 H 0.000000 22 O 1.296683 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130240 -0.193377 1.130303 2 1 0 -2.161733 -1.094080 1.744688 3 1 0 -1.878821 0.651673 1.768611 4 1 0 -3.118666 -0.029994 0.701799 5 6 0 -1.092454 -0.350293 0.032874 6 6 0 0.293746 -0.663804 0.614828 7 1 0 0.368095 -1.745393 0.735380 8 1 0 0.409681 -0.211465 1.599923 9 6 0 1.490749 -0.202749 -0.244286 10 1 0 1.299109 -0.450659 -1.295233 11 6 0 2.772996 -0.891373 0.215506 12 1 0 2.699536 -1.962944 0.027996 13 1 0 3.630269 -0.501744 -0.330479 14 1 0 2.931634 -0.722785 1.280245 15 6 0 -1.517160 -1.386681 -0.995950 16 1 0 -0.748434 -1.527352 -1.755296 17 1 0 -1.699172 -2.340649 -0.502511 18 1 0 -2.435788 -1.072709 -1.489914 19 8 0 -1.020787 0.862867 -0.756649 20 8 0 -0.506402 1.887737 0.002672 21 1 0 0.552160 1.797305 -0.172786 22 8 0 1.682978 1.166953 -0.100032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3668181 1.2547536 1.0231882 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.7127154179 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.6980875787 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000553 0.001241 -0.000096 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.005746579 A.U. after 20 cycles NFock= 20 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075029 -0.000047876 0.000085474 2 1 0.000008122 -0.000015480 0.000011115 3 1 0.000011461 0.000008207 0.000020651 4 1 -0.000027815 0.000003503 -0.000009199 5 6 -0.000124378 -0.000309070 -0.000042814 6 6 0.000026453 -0.000141288 0.000161281 7 1 -0.000011971 -0.000017435 0.000080967 8 1 0.000005252 0.000075298 -0.000015985 9 6 0.000025412 -0.000212135 -0.000050297 10 1 -0.000002528 0.000013571 -0.000041298 11 6 0.000096668 -0.000059134 -0.000054621 12 1 -0.000003114 -0.000041724 0.000001942 13 1 0.000025637 0.000011619 -0.000015053 14 1 -0.000014193 -0.000006723 0.000022735 15 6 -0.000006429 -0.000139550 -0.000036751 16 1 -0.000008606 -0.000010875 -0.000018434 17 1 -0.000006642 -0.000026333 0.000004383 18 1 -0.000019846 0.000011857 -0.000015448 19 8 -0.000590624 -0.000465375 -0.000730841 20 8 0.000283248 0.001094491 0.000466316 21 1 0.000103745 0.000010641 0.000175579 22 8 0.000305178 0.000263813 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094491 RMS 0.000216079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318731 RMS 0.000189147 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.58656 0.00226 0.00246 0.00299 0.00325 Eigenvalues --- 0.00790 0.03189 0.03409 0.03700 0.04088 Eigenvalues --- 0.04323 0.04390 0.04443 0.04476 0.04498 Eigenvalues --- 0.04563 0.04842 0.05826 0.06423 0.06832 Eigenvalues --- 0.07377 0.08230 0.08642 0.11217 0.11994 Eigenvalues --- 0.12045 0.12370 0.13084 0.13672 0.13951 Eigenvalues --- 0.14301 0.14698 0.14998 0.15647 0.17528 Eigenvalues --- 0.19246 0.20747 0.22345 0.23712 0.25480 Eigenvalues --- 0.26383 0.27343 0.28411 0.30283 0.31317 Eigenvalues --- 0.32633 0.32869 0.32892 0.33088 0.33135 Eigenvalues --- 0.33186 0.33240 0.33295 0.33674 0.33744 Eigenvalues --- 0.33851 0.35026 0.39204 0.60825 0.90790 Eigenvectors required to have negative eigenvalues: R21 A15 R20 A11 D49 1 -0.74756 0.23711 0.22716 0.19076 0.18304 A37 D29 A17 R13 D28 1 0.16204 -0.13952 -0.12875 -0.12764 -0.11714 RFO step: Lambda0=9.254323555D-07 Lambda=-1.61455641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00547822 RMS(Int)= 0.00001337 Iteration 2 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06121 0.00002 0.00000 0.00003 0.00003 2.06124 R2 2.05690 0.00002 0.00000 0.00008 0.00008 2.05698 R3 2.05910 0.00003 0.00000 0.00003 0.00003 2.05914 R4 2.86963 0.00013 0.00000 0.00036 0.00036 2.86999 R5 2.90214 0.00047 0.00000 0.00025 0.00025 2.90239 R6 2.87397 0.00017 0.00000 0.00035 0.00035 2.87432 R7 2.73863 0.00057 0.00000 0.00199 0.00199 2.74062 R8 2.06136 0.00002 0.00000 -0.00001 -0.00001 2.06134 R9 2.06012 0.00002 0.00000 0.00001 0.00001 2.06012 R10 2.91745 0.00040 0.00000 0.00041 0.00041 2.91786 R11 2.07240 0.00004 0.00000 -0.00006 -0.00006 2.07234 R12 2.88440 0.00012 0.00000 0.00018 0.00018 2.88458 R13 2.62790 0.00030 0.00000 0.00129 0.00129 2.62919 R14 2.06043 0.00004 0.00000 0.00005 0.00005 2.06048 R15 2.05696 0.00003 0.00000 0.00004 0.00004 2.05700 R16 2.05907 0.00002 0.00000 0.00005 0.00005 2.05912 R17 2.05914 0.00001 0.00000 -0.00007 -0.00007 2.05906 R18 2.05856 0.00003 0.00000 0.00005 0.00005 2.05861 R19 2.05838 0.00003 0.00000 0.00006 0.00006 2.05844 R20 2.59899 0.00132 0.00000 0.00357 0.00357 2.60255 R21 2.03487 0.00007 0.00000 0.00241 0.00241 2.03728 A1 1.89384 0.00000 0.00000 -0.00008 -0.00008 1.89376 A2 1.89561 0.00000 0.00000 0.00008 0.00008 1.89570 A3 1.91928 -0.00001 0.00000 -0.00016 -0.00016 1.91912 A4 1.90047 0.00000 0.00000 0.00009 0.00009 1.90056 A5 1.92428 0.00000 0.00000 -0.00009 -0.00009 1.92420 A6 1.92968 0.00001 0.00000 0.00015 0.00015 1.92983 A7 1.94346 0.00001 0.00000 -0.00080 -0.00080 1.94267 A8 1.94814 0.00004 0.00000 -0.00027 -0.00027 1.94787 A9 1.91878 -0.00013 0.00000 0.00016 0.00016 1.91895 A10 1.94905 -0.00015 0.00000 0.00039 0.00039 1.94943 A11 1.90996 0.00019 0.00000 -0.00006 -0.00006 1.90990 A12 1.78823 0.00004 0.00000 0.00071 0.00071 1.78894 A13 1.88159 -0.00020 0.00000 0.00043 0.00043 1.88202 A14 1.93232 -0.00010 0.00000 -0.00101 -0.00101 1.93131 A15 2.01308 0.00050 0.00000 -0.00079 -0.00079 2.01228 A16 1.88000 0.00007 0.00000 0.00023 0.00023 1.88024 A17 1.88049 -0.00019 0.00000 0.00219 0.00219 1.88268 A18 1.87180 -0.00011 0.00000 -0.00090 -0.00091 1.87089 A19 1.90740 -0.00002 0.00000 0.00074 0.00074 1.90813 A20 1.92727 -0.00006 0.00000 0.00107 0.00107 1.92834 A21 1.92154 0.00025 0.00000 -0.00134 -0.00134 1.92020 A22 1.91080 0.00000 0.00000 -0.00016 -0.00016 1.91064 A23 1.92434 -0.00002 0.00000 -0.00053 -0.00053 1.92381 A24 1.87234 -0.00015 0.00000 0.00021 0.00021 1.87255 A25 1.91239 0.00001 0.00000 -0.00033 -0.00033 1.91207 A26 1.92733 0.00000 0.00000 0.00013 0.00013 1.92746 A27 1.92502 -0.00002 0.00000 -0.00010 -0.00010 1.92492 A28 1.89504 0.00000 0.00000 0.00024 0.00024 1.89528 A29 1.90701 0.00000 0.00000 -0.00016 -0.00016 1.90685 A30 1.89663 0.00001 0.00000 0.00023 0.00023 1.89685 A31 1.94162 0.00003 0.00000 0.00056 0.00056 1.94218 A32 1.91453 0.00001 0.00000 -0.00028 -0.00028 1.91425 A33 1.92396 -0.00001 0.00000 -0.00010 -0.00010 1.92386 A34 1.89703 -0.00001 0.00000 0.00006 0.00006 1.89709 A35 1.89248 -0.00001 0.00000 -0.00017 -0.00017 1.89231 A36 1.89329 0.00000 0.00000 -0.00007 -0.00007 1.89322 A37 1.91933 0.00035 0.00000 0.00071 0.00071 1.92004 A38 1.78762 0.00027 0.00000 0.00113 0.00113 1.78875 D1 -0.99003 0.00011 0.00000 0.00060 0.00060 -0.98943 D2 1.20129 -0.00005 0.00000 0.00029 0.00029 1.20159 D3 -3.10979 -0.00005 0.00000 0.00110 0.00110 -3.10870 D4 1.09753 0.00010 0.00000 0.00035 0.00035 1.09788 D5 -2.99434 -0.00006 0.00000 0.00004 0.00004 -2.99429 D6 -1.02224 -0.00006 0.00000 0.00084 0.00084 -1.02139 D7 -3.08320 0.00011 0.00000 0.00050 0.00050 -3.08269 D8 -0.89187 -0.00005 0.00000 0.00019 0.00019 -0.89168 D9 1.08022 -0.00005 0.00000 0.00100 0.00100 1.08122 D10 1.52321 -0.00010 0.00000 -0.01061 -0.01061 1.51261 D11 -0.52914 -0.00001 0.00000 -0.01058 -0.01058 -0.53973 D12 -2.65829 -0.00016 0.00000 -0.00799 -0.00799 -2.66628 D13 -0.66761 -0.00004 0.00000 -0.00993 -0.00993 -0.67754 D14 -2.71997 0.00004 0.00000 -0.00990 -0.00990 -2.72987 D15 1.43407 -0.00011 0.00000 -0.00731 -0.00731 1.42676 D16 -2.63508 -0.00012 0.00000 -0.01097 -0.01097 -2.64604 D17 1.59575 -0.00004 0.00000 -0.01094 -0.01094 1.58481 D18 -0.53340 -0.00019 0.00000 -0.00835 -0.00835 -0.54175 D19 -3.09633 -0.00001 0.00000 0.00094 0.00094 -3.09539 D20 -0.99685 -0.00001 0.00000 0.00119 0.00119 -0.99567 D21 1.08685 -0.00001 0.00000 0.00086 0.00086 1.08770 D22 -0.90810 -0.00009 0.00000 -0.00003 -0.00003 -0.90812 D23 1.19138 -0.00008 0.00000 0.00022 0.00022 1.19160 D24 -3.00811 -0.00008 0.00000 -0.00011 -0.00011 -3.00822 D25 1.13443 0.00009 0.00000 0.00048 0.00048 1.13491 D26 -3.04928 0.00010 0.00000 0.00072 0.00072 -3.04856 D27 -0.96558 0.00010 0.00000 0.00040 0.00040 -0.96518 D28 1.17964 -0.00019 0.00000 0.00571 0.00571 1.18535 D29 -0.96004 -0.00024 0.00000 0.00663 0.00663 -0.95341 D30 -3.03034 -0.00018 0.00000 0.00584 0.00584 -3.02450 D31 -0.76381 0.00007 0.00000 0.00800 0.00800 -0.75581 D32 -2.86668 0.00012 0.00000 0.00705 0.00705 -2.85963 D33 1.35221 0.00020 0.00000 0.00697 0.00697 1.35918 D34 1.33847 0.00000 0.00000 0.00965 0.00965 1.34812 D35 -0.76440 0.00005 0.00000 0.00871 0.00871 -0.75569 D36 -2.82870 0.00013 0.00000 0.00862 0.00862 -2.82007 D37 -2.92513 -0.00007 0.00000 0.01056 0.01056 -2.91457 D38 1.25519 -0.00001 0.00000 0.00962 0.00962 1.26480 D39 -0.80911 0.00006 0.00000 0.00953 0.00953 -0.79958 D40 1.14223 -0.00008 0.00000 0.00183 0.00183 1.14406 D41 -3.05435 -0.00007 0.00000 0.00199 0.00199 -3.05236 D42 -0.95773 -0.00007 0.00000 0.00229 0.00229 -0.95544 D43 -0.95860 -0.00002 0.00000 0.00034 0.00034 -0.95826 D44 1.12800 -0.00001 0.00000 0.00051 0.00051 1.12851 D45 -3.05856 -0.00001 0.00000 0.00081 0.00081 -3.05776 D46 -3.04680 0.00009 0.00000 0.00094 0.00094 -3.04585 D47 -0.96019 0.00010 0.00000 0.00111 0.00111 -0.95909 D48 1.13643 0.00010 0.00000 0.00141 0.00141 1.13784 D49 1.56384 -0.00027 0.00000 -0.00771 -0.00771 1.55613 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.026486 0.001800 NO RMS Displacement 0.005478 0.001200 NO Predicted change in Energy=-7.624478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129075 -0.198991 1.135195 2 1 0 -2.156804 -1.100617 1.748437 3 1 0 -1.879042 0.645933 1.774288 4 1 0 -3.118690 -0.037970 0.708503 5 6 0 -1.092325 -0.351444 0.035898 6 6 0 0.295168 -0.662301 0.616550 7 1 0 0.368718 -1.742929 0.745827 8 1 0 0.413498 -0.201774 1.597562 9 6 0 1.489824 -0.206249 -0.248867 10 1 0 1.292163 -0.452467 -1.299064 11 6 0 2.772508 -0.899175 0.203499 12 1 0 2.694768 -1.970244 0.014684 13 1 0 3.628234 -0.511118 -0.346058 14 1 0 2.936645 -0.732910 1.267795 15 6 0 -1.516015 -1.387758 -0.993691 16 1 0 -0.748150 -1.526489 -1.754208 17 1 0 -1.695759 -2.342437 -0.500739 18 1 0 -2.435854 -1.075086 -1.486296 19 8 0 -1.024241 0.864209 -0.752037 20 8 0 -0.503610 1.888973 0.006590 21 1 0 0.555850 1.793827 -0.168778 22 8 0 1.686899 1.163478 -0.104814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090763 0.000000 3 H 1.088509 1.768688 0.000000 4 H 1.089648 1.770849 1.772103 0.000000 5 C 1.518732 2.151085 2.153064 2.157967 0.000000 6 C 2.522024 2.735957 2.789090 3.471696 1.535879 7 H 2.962149 2.792142 3.437561 3.882048 2.138896 8 H 2.584273 2.727111 2.450628 3.646041 2.174557 9 C 3.874546 4.252883 4.021023 4.709913 2.601858 10 H 4.206511 4.647875 4.550661 4.863925 2.734614 11 C 5.038237 5.169674 5.147004 5.975192 3.907049 12 H 5.259500 5.224931 5.555207 6.165336 4.118620 13 H 5.952994 6.180703 6.013712 6.845214 4.738677 14 H 5.095504 5.129273 5.034737 6.120688 4.230329 15 C 2.514193 2.830605 3.453896 2.699622 1.521024 16 H 3.466678 3.799236 4.295186 3.728284 2.168794 17 H 2.731008 2.610264 3.760279 2.966070 2.148527 18 H 2.780984 3.246848 3.728720 2.521710 2.155413 19 O 2.431604 3.375739 2.675939 2.708103 1.450272 20 O 2.876713 3.834675 2.561585 3.323317 2.316660 21 H 3.588940 4.405907 3.319920 4.198494 2.713036 22 O 4.237405 4.830602 4.063842 5.019826 3.168418 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.090171 1.761425 0.000000 9 C 1.544063 2.146551 2.137241 0.000000 10 H 2.169702 2.588363 3.037325 1.096635 0.000000 11 C 2.522684 2.604659 2.827491 1.526453 2.156077 12 H 2.798399 2.448826 3.291987 2.152447 2.448853 13 H 3.472578 3.651577 3.769334 2.162219 2.523666 14 H 2.721489 2.808351 2.599446 2.161232 3.061329 15 C 2.529733 2.589264 3.441536 3.314483 2.975548 16 H 2.730536 2.746710 3.786642 3.002934 2.350224 17 H 2.834605 2.485036 3.665280 3.843784 3.624498 18 H 3.471431 3.646096 4.288550 4.206787 3.784286 19 O 2.438053 3.313775 2.953647 2.778414 2.720037 20 O 2.742097 3.807643 2.782715 2.903273 3.226744 21 H 2.591768 3.657892 2.668828 2.208852 2.620218 22 O 2.406397 3.302786 2.526568 1.391309 2.047762 11 12 13 14 15 11 C 0.000000 12 H 1.090360 0.000000 13 H 1.088517 1.769335 0.000000 14 H 1.089638 1.777579 1.769749 0.000000 15 C 4.479220 4.368845 5.258444 5.036797 0.000000 16 H 4.076907 3.896098 4.708142 4.831147 1.089610 17 H 4.748091 4.436318 5.632279 5.213200 1.089367 18 H 5.478448 5.420104 6.196077 6.046970 1.089278 19 O 4.293935 4.738461 4.868457 4.724312 2.317670 20 O 4.306448 5.012309 4.791339 4.505581 3.572463 21 H 3.507766 4.333228 3.844964 3.757170 3.885305 22 O 2.351199 3.293978 2.575121 2.653715 4.190175 16 17 18 19 20 16 H 0.000000 17 H 1.770570 0.000000 18 H 1.767452 1.767835 0.000000 19 O 2.606916 3.285828 2.508516 0.000000 20 O 3.850401 4.425318 3.840302 1.377212 0.000000 21 H 3.903653 4.721083 4.349346 1.923817 1.078082 22 O 3.985710 4.887798 4.890476 2.803345 2.310213 21 22 21 H 0.000000 22 O 1.296420 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133689 -0.197780 1.127709 2 1 0 -2.162750 -1.098761 1.741836 3 1 0 -1.886864 0.648099 1.766785 4 1 0 -3.121896 -0.038239 0.697212 5 6 0 -1.092757 -0.350378 0.032391 6 6 0 0.292912 -0.659179 0.618470 7 1 0 0.367087 -1.739590 0.749204 8 1 0 0.407172 -0.197456 1.599402 9 6 0 1.490270 -0.202855 -0.243060 10 1 0 1.296715 -0.450426 -1.293704 11 6 0 2.771990 -0.893972 0.214771 12 1 0 2.696034 -1.965327 0.026850 13 1 0 3.629332 -0.505643 -0.332070 14 1 0 2.932051 -0.726374 1.279478 15 6 0 -1.511611 -1.388252 -0.997606 16 1 0 -0.740819 -1.527031 -1.755148 17 1 0 -1.692190 -2.342574 -0.504267 18 1 0 -2.429954 -1.077061 -1.493926 19 8 0 -1.023021 0.864480 -0.756626 20 8 0 -0.506221 1.890607 0.002778 21 1 0 0.553972 1.796352 -0.168597 22 8 0 1.685420 1.167230 -0.099791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633981 1.2545398 1.0224611 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5207284258 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.5060955732 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000391 -0.000163 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.005752328 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005577 0.000034902 -0.000011922 2 1 -0.000005717 -0.000007119 0.000007126 3 1 0.000002004 0.000014094 0.000004286 4 1 -0.000010024 0.000007581 -0.000000137 5 6 0.000023933 -0.000008328 0.000030979 6 6 0.000006373 0.000050804 -0.000011463 7 1 -0.000003085 -0.000017626 -0.000017722 8 1 0.000006203 -0.000048771 0.000032278 9 6 -0.000028392 0.000023769 0.000003760 10 1 0.000007695 0.000001424 -0.000008744 11 6 0.000004002 0.000007714 0.000015867 12 1 -0.000002645 -0.000012386 -0.000006958 13 1 0.000010022 -0.000001923 -0.000006324 14 1 0.000007771 0.000000276 0.000007625 15 6 -0.000007006 0.000030537 -0.000010014 16 1 0.000002451 -0.000002862 -0.000011624 17 1 -0.000005383 -0.000008389 0.000002590 18 1 -0.000010197 0.000003925 -0.000004329 19 8 0.000063681 0.000069713 0.000081533 20 8 0.000082135 -0.000140816 -0.000104404 21 1 -0.000115629 0.000012556 0.000027929 22 8 -0.000033770 -0.000009071 -0.000020330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140816 RMS 0.000035490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154339 RMS 0.000026899 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.58658 0.00226 0.00247 0.00299 0.00397 Eigenvalues --- 0.00784 0.03186 0.03442 0.03699 0.04092 Eigenvalues --- 0.04322 0.04390 0.04443 0.04476 0.04499 Eigenvalues --- 0.04563 0.04835 0.05829 0.06425 0.06831 Eigenvalues --- 0.07378 0.08229 0.08642 0.11218 0.11994 Eigenvalues --- 0.12045 0.12371 0.13083 0.13672 0.13951 Eigenvalues --- 0.14299 0.14699 0.14998 0.15645 0.17528 Eigenvalues --- 0.19248 0.20744 0.22348 0.23717 0.25480 Eigenvalues --- 0.26385 0.27344 0.28420 0.30286 0.31317 Eigenvalues --- 0.32634 0.32869 0.32893 0.33089 0.33135 Eigenvalues --- 0.33187 0.33242 0.33295 0.33678 0.33745 Eigenvalues --- 0.33861 0.35031 0.39213 0.60825 0.90799 Eigenvectors required to have negative eigenvalues: R21 A15 R20 A11 D49 1 0.74751 -0.23725 -0.22725 -0.19077 -0.18330 A37 D29 A17 R13 D28 1 -0.16201 0.13969 0.12896 0.12761 0.11728 RFO step: Lambda0=1.727498811D-09 Lambda=-9.28692625D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178235 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 0.00001 0.00000 0.00003 0.00003 2.06127 R2 2.05698 0.00001 0.00000 0.00001 0.00001 2.05699 R3 2.05914 0.00001 0.00000 0.00003 0.00003 2.05917 R4 2.86999 0.00001 0.00000 -0.00001 -0.00001 2.86998 R5 2.90239 -0.00003 0.00000 0.00019 0.00019 2.90259 R6 2.87432 0.00001 0.00000 0.00002 0.00002 2.87434 R7 2.74062 -0.00005 0.00000 -0.00005 -0.00005 2.74057 R8 2.06134 0.00001 0.00000 0.00006 0.00006 2.06141 R9 2.06012 0.00001 0.00000 0.00003 0.00003 2.06016 R10 2.91786 -0.00001 0.00000 -0.00001 -0.00001 2.91784 R11 2.07234 0.00001 0.00000 0.00003 0.00003 2.07237 R12 2.88458 0.00002 0.00000 0.00013 0.00013 2.88471 R13 2.62919 -0.00001 0.00000 -0.00011 -0.00011 2.62908 R14 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R15 2.05700 0.00001 0.00000 0.00003 0.00003 2.05703 R16 2.05912 0.00001 0.00000 0.00002 0.00002 2.05913 R17 2.05906 0.00001 0.00000 0.00005 0.00005 2.05911 R18 2.05861 0.00001 0.00000 0.00003 0.00003 2.05864 R19 2.05844 0.00001 0.00000 0.00002 0.00002 2.05846 R20 2.60255 -0.00015 0.00000 -0.00044 -0.00044 2.60211 R21 2.03728 -0.00012 0.00000 -0.00050 -0.00050 2.03678 A1 1.89376 0.00000 0.00000 0.00004 0.00004 1.89380 A2 1.89570 0.00000 0.00000 -0.00001 -0.00001 1.89569 A3 1.91912 0.00001 0.00000 0.00004 0.00004 1.91916 A4 1.90056 0.00000 0.00000 -0.00002 -0.00002 1.90054 A5 1.92420 0.00000 0.00000 -0.00003 -0.00003 1.92417 A6 1.92983 0.00000 0.00000 -0.00002 -0.00002 1.92981 A7 1.94267 0.00001 0.00000 0.00030 0.00030 1.94296 A8 1.94787 -0.00001 0.00000 0.00013 0.00013 1.94800 A9 1.91895 0.00001 0.00000 -0.00020 -0.00020 1.91875 A10 1.94943 0.00002 0.00000 -0.00008 -0.00008 1.94936 A11 1.90990 -0.00003 0.00000 0.00005 0.00005 1.90995 A12 1.78894 -0.00001 0.00000 -0.00026 -0.00026 1.78868 A13 1.88202 0.00003 0.00000 -0.00021 -0.00021 1.88181 A14 1.93131 0.00003 0.00000 0.00039 0.00039 1.93171 A15 2.01228 -0.00011 0.00000 0.00011 0.00011 2.01239 A16 1.88024 -0.00003 0.00000 -0.00021 -0.00021 1.88003 A17 1.88268 0.00004 0.00000 -0.00048 -0.00048 1.88220 A18 1.87089 0.00003 0.00000 0.00036 0.00036 1.87125 A19 1.90813 0.00000 0.00000 -0.00006 -0.00006 1.90807 A20 1.92834 0.00002 0.00000 -0.00013 -0.00013 1.92821 A21 1.92020 -0.00002 0.00000 0.00046 0.00046 1.92066 A22 1.91064 0.00000 0.00000 -0.00007 -0.00007 1.91058 A23 1.92381 -0.00001 0.00000 0.00009 0.00009 1.92389 A24 1.87255 0.00001 0.00000 -0.00030 -0.00030 1.87225 A25 1.91207 0.00000 0.00000 0.00002 0.00002 1.91208 A26 1.92746 0.00000 0.00000 -0.00004 -0.00004 1.92742 A27 1.92492 0.00001 0.00000 0.00001 0.00001 1.92493 A28 1.89528 0.00000 0.00000 -0.00002 -0.00002 1.89525 A29 1.90685 0.00000 0.00000 0.00007 0.00007 1.90692 A30 1.89685 0.00000 0.00000 -0.00003 -0.00003 1.89682 A31 1.94218 0.00001 0.00000 -0.00009 -0.00009 1.94209 A32 1.91425 0.00000 0.00000 0.00004 0.00004 1.91429 A33 1.92386 0.00000 0.00000 0.00004 0.00004 1.92389 A34 1.89709 0.00000 0.00000 -0.00004 -0.00004 1.89705 A35 1.89231 0.00000 0.00000 0.00004 0.00004 1.89235 A36 1.89322 0.00000 0.00000 0.00001 0.00001 1.89323 A37 1.92004 -0.00004 0.00000 -0.00003 -0.00003 1.92001 A38 1.78875 0.00001 0.00000 0.00016 0.00016 1.78890 D1 -0.98943 -0.00002 0.00000 -0.00022 -0.00022 -0.98965 D2 1.20159 0.00001 0.00000 0.00001 0.00001 1.20159 D3 -3.10870 0.00001 0.00000 -0.00035 -0.00035 -3.10904 D4 1.09788 -0.00002 0.00000 -0.00016 -0.00016 1.09772 D5 -2.99429 0.00002 0.00000 0.00007 0.00007 -2.99423 D6 -1.02139 0.00001 0.00000 -0.00029 -0.00029 -1.02168 D7 -3.08269 -0.00002 0.00000 -0.00022 -0.00022 -3.08291 D8 -0.89168 0.00001 0.00000 0.00001 0.00001 -0.89167 D9 1.08122 0.00001 0.00000 -0.00034 -0.00034 1.08088 D10 1.51261 0.00003 0.00000 0.00379 0.00379 1.51639 D11 -0.53973 0.00002 0.00000 0.00395 0.00395 -0.53578 D12 -2.66628 0.00003 0.00000 0.00308 0.00308 -2.66320 D13 -0.67754 0.00001 0.00000 0.00344 0.00344 -0.67409 D14 -2.72987 0.00000 0.00000 0.00360 0.00360 -2.72627 D15 1.42676 0.00002 0.00000 0.00274 0.00274 1.42950 D16 -2.64604 0.00002 0.00000 0.00377 0.00377 -2.64227 D17 1.58481 0.00002 0.00000 0.00393 0.00393 1.58874 D18 -0.54175 0.00003 0.00000 0.00306 0.00306 -0.53868 D19 -3.09539 -0.00001 0.00000 -0.00048 -0.00048 -3.09587 D20 -0.99567 -0.00001 0.00000 -0.00056 -0.00056 -0.99623 D21 1.08770 -0.00001 0.00000 -0.00050 -0.00050 1.08720 D22 -0.90812 0.00002 0.00000 -0.00004 -0.00004 -0.90817 D23 1.19160 0.00002 0.00000 -0.00012 -0.00012 1.19147 D24 -3.00822 0.00002 0.00000 -0.00006 -0.00006 -3.00828 D25 1.13491 -0.00001 0.00000 -0.00017 -0.00017 1.13474 D26 -3.04856 -0.00001 0.00000 -0.00025 -0.00025 -3.04880 D27 -0.96518 -0.00001 0.00000 -0.00019 -0.00019 -0.96537 D28 1.18535 0.00001 0.00000 -0.00195 -0.00195 1.18339 D29 -0.95341 0.00002 0.00000 -0.00223 -0.00223 -0.95563 D30 -3.02450 0.00001 0.00000 -0.00202 -0.00202 -3.02652 D31 -0.75581 -0.00001 0.00000 -0.00184 -0.00184 -0.75765 D32 -2.85963 -0.00002 0.00000 -0.00164 -0.00164 -2.86127 D33 1.35918 -0.00003 0.00000 -0.00148 -0.00148 1.35770 D34 1.34812 -0.00001 0.00000 -0.00240 -0.00240 1.34572 D35 -0.75569 -0.00002 0.00000 -0.00220 -0.00220 -0.75789 D36 -2.82007 -0.00003 0.00000 -0.00204 -0.00204 -2.82211 D37 -2.91457 0.00000 0.00000 -0.00270 -0.00270 -2.91727 D38 1.26480 -0.00001 0.00000 -0.00250 -0.00250 1.26230 D39 -0.79958 -0.00002 0.00000 -0.00234 -0.00234 -0.80192 D40 1.14406 0.00001 0.00000 -0.00055 -0.00055 1.14351 D41 -3.05236 0.00001 0.00000 -0.00059 -0.00059 -3.05295 D42 -0.95544 0.00001 0.00000 -0.00065 -0.00065 -0.95609 D43 -0.95826 0.00000 0.00000 -0.00035 -0.00035 -0.95861 D44 1.12851 -0.00001 0.00000 -0.00039 -0.00039 1.12811 D45 -3.05776 -0.00001 0.00000 -0.00045 -0.00045 -3.05821 D46 -3.04585 0.00000 0.00000 -0.00025 -0.00025 -3.04610 D47 -0.95909 0.00000 0.00000 -0.00029 -0.00029 -0.95937 D48 1.13784 -0.00001 0.00000 -0.00035 -0.00035 1.13749 D49 1.55613 -0.00001 0.00000 0.00057 0.00057 1.55669 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008873 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-4.634825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128552 -0.197785 1.135180 2 1 0 -2.157226 -1.099073 1.748902 3 1 0 -1.877347 0.647196 1.773747 4 1 0 -3.118096 -0.035789 0.708649 5 6 0 -1.092286 -0.352009 0.035682 6 6 0 0.295322 -0.663965 0.615742 7 1 0 0.369086 -1.744982 0.741879 8 1 0 0.413620 -0.206469 1.598194 9 6 0 1.490045 -0.205891 -0.248500 10 1 0 1.293315 -0.451540 -1.299024 11 6 0 2.773109 -0.898068 0.204176 12 1 0 2.696297 -1.969128 0.014844 13 1 0 3.628775 -0.509103 -0.344863 14 1 0 2.936682 -0.732080 1.268612 15 6 0 -1.517326 -1.388285 -0.993406 16 1 0 -0.749880 -1.527789 -1.754243 17 1 0 -1.697522 -2.342732 -0.500131 18 1 0 -2.437180 -1.075056 -1.485651 19 8 0 -1.023499 0.863106 -0.752973 20 8 0 -0.504153 1.888309 0.005520 21 1 0 0.555272 1.793817 -0.168766 22 8 0 1.686257 1.163776 -0.103292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090778 0.000000 3 H 1.088515 1.768730 0.000000 4 H 1.089664 1.770867 1.772106 0.000000 5 C 1.518727 2.151122 2.153044 2.157959 0.000000 6 C 2.522361 2.736487 2.789374 3.471982 1.535982 7 H 2.964238 2.795272 3.440019 3.883669 2.138854 8 H 2.584008 2.725565 2.451141 3.646017 2.174944 9 C 3.874130 4.253231 4.019523 4.709568 2.602027 10 H 4.207009 4.649236 4.549971 4.864582 2.735405 11 C 5.038199 5.170569 5.145690 5.975308 3.907409 12 H 5.260416 5.226914 5.554917 6.166549 4.119328 13 H 5.952669 6.181401 6.011897 6.845011 4.738977 14 H 5.095083 5.129645 5.033134 6.120352 4.230502 15 C 2.514313 2.830790 3.453974 2.699760 1.521036 16 H 3.466759 3.799533 4.295166 3.728317 2.168762 17 H 2.731451 2.610779 3.760655 2.966675 2.148577 18 H 2.780937 3.246735 3.728704 2.521641 2.155456 19 O 2.431410 3.375628 2.675815 2.707709 1.450246 20 O 2.875169 3.833600 2.559814 3.321031 2.316427 21 H 3.587432 4.404987 3.317488 4.196540 2.713082 22 O 4.235615 4.829438 4.060714 5.017969 3.168157 6 7 8 9 10 6 C 0.000000 7 H 1.090849 0.000000 8 H 1.090188 1.761330 0.000000 9 C 1.544056 2.146206 2.137515 0.000000 10 H 2.169665 2.586982 3.037729 1.096653 0.000000 11 C 2.522621 2.604940 2.826443 1.526524 2.156105 12 H 2.798072 2.448414 3.290073 2.152533 2.449016 13 H 3.472557 3.651571 3.768856 2.162264 2.523511 14 H 2.721702 2.809976 2.598217 2.161310 3.061390 15 C 2.529761 2.587856 3.441168 3.316206 2.978355 16 H 2.730470 2.744063 3.786615 3.005319 2.353759 17 H 2.834583 2.484102 3.663811 3.845776 3.627664 18 H 3.471514 3.644971 4.288543 4.208216 3.786845 19 O 2.438158 3.313005 2.955891 2.777616 2.719209 20 O 2.743289 3.808619 2.786937 2.902934 3.226085 21 H 2.593013 3.658831 2.672706 2.208844 2.619890 22 O 2.406730 3.303049 2.528287 1.391249 2.047785 11 12 13 14 15 11 C 0.000000 12 H 1.090375 0.000000 13 H 1.088532 1.769343 0.000000 14 H 1.089647 1.777640 1.769749 0.000000 15 C 4.481333 4.371334 5.260791 5.038404 0.000000 16 H 4.079633 3.898792 4.711336 4.833378 1.089637 17 H 4.750752 4.439642 5.635223 5.215218 1.089385 18 H 5.480324 5.422493 6.198185 6.048304 1.089288 19 O 4.293262 4.737929 4.867562 4.723818 2.317420 20 O 4.306252 5.012263 4.790767 4.505684 3.572176 21 H 3.507724 4.333296 3.844590 3.757303 3.886061 22 O 2.350954 3.293816 2.574929 2.653291 4.191452 16 17 18 19 20 16 H 0.000000 17 H 1.770581 0.000000 18 H 1.767510 1.767864 0.000000 19 O 2.606489 3.285670 2.508342 0.000000 20 O 3.850567 4.425101 3.839494 1.376980 0.000000 21 H 3.905154 4.721856 4.349642 1.923549 1.077815 22 O 3.988098 4.889074 4.891423 2.802725 2.309694 21 22 21 H 0.000000 22 O 1.296289 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132743 -0.195818 1.128580 2 1 0 -2.162738 -1.096422 1.743243 3 1 0 -1.884270 0.650088 1.766991 4 1 0 -3.121009 -0.035070 0.698629 5 6 0 -1.092768 -0.350513 0.032655 6 6 0 0.293172 -0.660740 0.617609 7 1 0 0.367346 -1.741555 0.745231 8 1 0 0.407907 -0.202025 1.599915 9 6 0 1.490367 -0.202746 -0.243248 10 1 0 1.297262 -0.449753 -1.294127 11 6 0 2.772470 -0.893421 0.214419 12 1 0 2.697092 -1.964756 0.026070 13 1 0 3.629631 -0.504433 -0.332267 14 1 0 2.932433 -0.726085 1.279192 15 6 0 -1.513650 -1.388296 -0.996623 16 1 0 -0.743613 -1.528087 -1.754785 17 1 0 -1.694733 -2.342312 -0.502841 18 1 0 -2.432127 -1.076336 -1.492234 19 8 0 -1.022326 0.863747 -0.757170 20 8 0 -0.506245 1.890218 0.001836 21 1 0 0.553816 1.796337 -0.168875 22 8 0 1.685060 1.167237 -0.098977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3638650 1.2544313 1.0224482 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5285064377 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.5138753989 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000133 0.000083 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.005752878 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000519 0.000002562 -0.000000571 2 1 -0.000000406 0.000000442 0.000000553 3 1 0.000001683 0.000001666 0.000001887 4 1 -0.000000281 0.000003268 0.000001115 5 6 0.000006501 0.000010192 -0.000001689 6 6 0.000001680 -0.000000711 -0.000005059 7 1 -0.000002469 -0.000002319 0.000001031 8 1 0.000000828 -0.000001307 0.000001027 9 6 -0.000009515 0.000004633 0.000005909 10 1 0.000000902 0.000000849 -0.000003198 11 6 0.000001098 -0.000001930 -0.000002847 12 1 -0.000002249 -0.000003553 -0.000002177 13 1 0.000000691 -0.000003592 -0.000001345 14 1 0.000000017 -0.000003988 -0.000000487 15 6 -0.000001500 0.000004910 -0.000000834 16 1 -0.000001207 0.000001929 -0.000001180 17 1 -0.000002693 0.000001795 -0.000000704 18 1 -0.000001980 0.000004020 -0.000000460 19 8 0.000002581 0.000007393 0.000017262 20 8 0.000002689 -0.000016103 -0.000018362 21 1 -0.000007134 -0.000002843 0.000013355 22 8 0.000010243 -0.000007312 -0.000003227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018362 RMS 0.000005340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022607 RMS 0.000004357 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.58657 0.00227 0.00246 0.00299 0.00411 Eigenvalues --- 0.00778 0.03185 0.03428 0.03698 0.04089 Eigenvalues --- 0.04321 0.04389 0.04443 0.04476 0.04499 Eigenvalues --- 0.04562 0.04824 0.05827 0.06425 0.06831 Eigenvalues --- 0.07379 0.08220 0.08642 0.11218 0.11994 Eigenvalues --- 0.12045 0.12370 0.13084 0.13671 0.13950 Eigenvalues --- 0.14297 0.14697 0.14998 0.15645 0.17530 Eigenvalues --- 0.19246 0.20740 0.22351 0.23724 0.25482 Eigenvalues --- 0.26399 0.27343 0.28418 0.30285 0.31316 Eigenvalues --- 0.32634 0.32869 0.32893 0.33089 0.33134 Eigenvalues --- 0.33187 0.33240 0.33295 0.33675 0.33744 Eigenvalues --- 0.33851 0.35013 0.39248 0.60823 0.90863 Eigenvectors required to have negative eigenvalues: R21 A15 R20 A11 D49 1 -0.74758 0.23717 0.22712 0.19077 0.18330 A37 D29 A17 R13 D28 1 0.16204 -0.13971 -0.12890 -0.12765 -0.11732 RFO step: Lambda0=3.909539359D-12 Lambda=-1.09842605D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010727 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R2 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86998 0.00000 0.00000 0.00000 0.00000 2.86998 R5 2.90259 0.00000 0.00000 0.00000 0.00000 2.90259 R6 2.87434 0.00000 0.00000 0.00000 0.00000 2.87435 R7 2.74057 -0.00002 0.00000 -0.00003 -0.00003 2.74054 R8 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R9 2.06016 0.00000 0.00000 0.00001 0.00001 2.06016 R10 2.91784 0.00000 0.00000 -0.00002 -0.00002 2.91782 R11 2.07237 0.00000 0.00000 0.00001 0.00001 2.07238 R12 2.88471 0.00000 0.00000 0.00002 0.00002 2.88473 R13 2.62908 0.00000 0.00000 -0.00002 -0.00002 2.62905 R14 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R15 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R16 2.05913 0.00000 0.00000 0.00000 0.00000 2.05914 R17 2.05911 0.00000 0.00000 0.00000 0.00000 2.05912 R18 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R19 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R20 2.60211 -0.00002 0.00000 -0.00008 -0.00008 2.60203 R21 2.03678 -0.00001 0.00000 -0.00005 -0.00005 2.03672 A1 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A2 1.89569 0.00000 0.00000 0.00000 0.00000 1.89569 A3 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A4 1.90054 0.00000 0.00000 0.00000 0.00000 1.90054 A5 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A6 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A7 1.94296 0.00000 0.00000 0.00002 0.00002 1.94298 A8 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 A9 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A10 1.94936 0.00000 0.00000 -0.00001 -0.00001 1.94935 A11 1.90995 0.00000 0.00000 0.00001 0.00001 1.90996 A12 1.78868 0.00000 0.00000 -0.00001 -0.00001 1.78867 A13 1.88181 0.00000 0.00000 0.00000 0.00000 1.88181 A14 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A15 2.01239 0.00000 0.00000 -0.00004 -0.00004 2.01235 A16 1.88003 0.00000 0.00000 -0.00002 -0.00002 1.88001 A17 1.88220 0.00000 0.00000 0.00005 0.00005 1.88225 A18 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A19 1.90807 0.00000 0.00000 0.00004 0.00004 1.90811 A20 1.92821 0.00000 0.00000 0.00003 0.00003 1.92824 A21 1.92066 0.00001 0.00000 0.00001 0.00001 1.92067 A22 1.91058 0.00000 0.00000 -0.00003 -0.00003 1.91055 A23 1.92389 0.00000 0.00000 0.00000 0.00000 1.92390 A24 1.87225 -0.00001 0.00000 -0.00004 -0.00004 1.87221 A25 1.91208 0.00000 0.00000 -0.00002 -0.00002 1.91207 A26 1.92742 0.00000 0.00000 0.00000 0.00000 1.92742 A27 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A28 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A29 1.90692 0.00000 0.00000 0.00001 0.00001 1.90693 A30 1.89682 0.00000 0.00000 0.00000 0.00000 1.89683 A31 1.94209 0.00000 0.00000 0.00000 0.00000 1.94209 A32 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A33 1.92389 0.00000 0.00000 0.00000 0.00000 1.92390 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A36 1.89323 0.00000 0.00000 0.00000 0.00000 1.89323 A37 1.92001 -0.00002 0.00000 0.00002 0.00002 1.92003 A38 1.78890 0.00001 0.00000 0.00012 0.00012 1.78902 D1 -0.98965 0.00000 0.00000 0.00002 0.00002 -0.98963 D2 1.20159 0.00000 0.00000 0.00002 0.00002 1.20161 D3 -3.10904 0.00000 0.00000 0.00000 0.00000 -3.10904 D4 1.09772 0.00000 0.00000 0.00002 0.00002 1.09773 D5 -2.99423 0.00000 0.00000 0.00002 0.00002 -2.99421 D6 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02168 D7 -3.08291 0.00000 0.00000 0.00002 0.00002 -3.08290 D8 -0.89167 0.00000 0.00000 0.00002 0.00002 -0.89166 D9 1.08088 0.00000 0.00000 0.00000 0.00000 1.08088 D10 1.51639 0.00000 0.00000 0.00003 0.00003 1.51642 D11 -0.53578 0.00000 0.00000 0.00004 0.00004 -0.53574 D12 -2.66320 0.00000 0.00000 0.00007 0.00007 -2.66313 D13 -0.67409 0.00000 0.00000 0.00003 0.00003 -0.67407 D14 -2.72627 0.00000 0.00000 0.00004 0.00004 -2.72623 D15 1.42950 0.00000 0.00000 0.00007 0.00007 1.42957 D16 -2.64227 0.00000 0.00000 0.00004 0.00004 -2.64224 D17 1.58874 0.00000 0.00000 0.00005 0.00005 1.58879 D18 -0.53868 0.00000 0.00000 0.00008 0.00008 -0.53860 D19 -3.09587 0.00000 0.00000 0.00002 0.00002 -3.09585 D20 -0.99623 0.00000 0.00000 0.00002 0.00002 -0.99621 D21 1.08720 0.00000 0.00000 0.00002 0.00002 1.08722 D22 -0.90817 0.00000 0.00000 0.00003 0.00003 -0.90813 D23 1.19147 0.00000 0.00000 0.00003 0.00003 1.19150 D24 -3.00828 0.00000 0.00000 0.00003 0.00003 -3.00825 D25 1.13474 0.00000 0.00000 0.00003 0.00003 1.13477 D26 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04878 D27 -0.96537 0.00000 0.00000 0.00003 0.00003 -0.96534 D28 1.18339 0.00000 0.00000 -0.00006 -0.00006 1.18333 D29 -0.95563 -0.00001 0.00000 -0.00008 -0.00008 -0.95572 D30 -3.02652 -0.00001 0.00000 -0.00007 -0.00007 -3.02659 D31 -0.75765 0.00000 0.00000 0.00010 0.00010 -0.75755 D32 -2.86127 0.00000 0.00000 0.00010 0.00010 -2.86117 D33 1.35770 0.00000 0.00000 0.00013 0.00013 1.35783 D34 1.34572 0.00000 0.00000 0.00012 0.00012 1.34584 D35 -0.75789 0.00000 0.00000 0.00012 0.00012 -0.75778 D36 -2.82211 0.00000 0.00000 0.00015 0.00015 -2.82196 D37 -2.91727 0.00000 0.00000 0.00013 0.00013 -2.91714 D38 1.26230 0.00000 0.00000 0.00012 0.00012 1.26242 D39 -0.80192 0.00000 0.00000 0.00016 0.00016 -0.80176 D40 1.14351 0.00000 0.00000 0.00000 0.00000 1.14350 D41 -3.05295 0.00000 0.00000 0.00000 0.00000 -3.05296 D42 -0.95609 0.00000 0.00000 0.00000 0.00000 -0.95609 D43 -0.95861 0.00000 0.00000 -0.00005 -0.00005 -0.95866 D44 1.12811 0.00000 0.00000 -0.00004 -0.00004 1.12807 D45 -3.05821 0.00000 0.00000 -0.00004 -0.00004 -3.05825 D46 -3.04610 0.00000 0.00000 -0.00001 -0.00001 -3.04611 D47 -0.95937 0.00000 0.00000 0.00000 0.00000 -0.95938 D48 1.13749 0.00000 0.00000 0.00000 0.00000 1.13749 D49 1.55669 -0.00002 0.00000 -0.00025 -0.00025 1.55645 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-5.490175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.536 -DE/DX = 0.0 ! ! R6 R(5,15) 1.521 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4502 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5441 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5265 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3912 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.377 -DE/DX = 0.0 ! ! R21 R(20,21) 1.0778 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5065 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6149 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8929 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2469 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5697 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3237 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6123 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.9363 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6899 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.432 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.484 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8198 -DE/DX = 0.0 ! ! A14 A(5,6,8) 110.6787 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.3015 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7175 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8421 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2145 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3246 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4783 -DE/DX = 0.0 ! ! A21 A(6,9,22) 110.0459 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.4679 -DE/DX = 0.0 ! ! A23 A(10,9,22) 110.231 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.272 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.5543 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4329 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2906 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.59 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.2585 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6799 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.2737 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6806 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.231 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6932 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4236 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4739 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.0084 -DE/DX = 0.0 ! ! A38 A(19,20,21) 102.4967 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -56.7027 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.8461 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.1351 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.8945 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.5567 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.5379 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -176.638 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -51.0892 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.9296 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 86.883 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -30.6979 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -152.5901 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -38.6227 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -156.2036 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 81.9042 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -151.3911 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 91.028 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -30.8643 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.3803 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -57.0797 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 62.2921 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.0342 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.2664 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.3618 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 65.0159 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.6835 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.3117 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 67.8034 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -54.7537 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -173.4068 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -43.4104 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -163.9387 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 77.7904 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 77.1043 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -43.424 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -161.6949 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -167.1473 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 72.3244 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -45.9465 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.5181 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -174.9213 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -54.7798 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -54.9245 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 64.6361 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -175.2223 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -174.5287 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -54.9681 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 65.1734 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) 89.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128552 -0.197785 1.135180 2 1 0 -2.157226 -1.099073 1.748902 3 1 0 -1.877347 0.647196 1.773747 4 1 0 -3.118096 -0.035789 0.708649 5 6 0 -1.092286 -0.352009 0.035682 6 6 0 0.295322 -0.663965 0.615742 7 1 0 0.369086 -1.744982 0.741879 8 1 0 0.413620 -0.206469 1.598194 9 6 0 1.490045 -0.205891 -0.248500 10 1 0 1.293315 -0.451540 -1.299024 11 6 0 2.773109 -0.898068 0.204176 12 1 0 2.696297 -1.969128 0.014844 13 1 0 3.628775 -0.509103 -0.344863 14 1 0 2.936682 -0.732080 1.268612 15 6 0 -1.517326 -1.388285 -0.993406 16 1 0 -0.749880 -1.527789 -1.754243 17 1 0 -1.697522 -2.342732 -0.500131 18 1 0 -2.437180 -1.075056 -1.485651 19 8 0 -1.023499 0.863106 -0.752973 20 8 0 -0.504153 1.888309 0.005520 21 1 0 0.555272 1.793817 -0.168766 22 8 0 1.686257 1.163776 -0.103292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090778 0.000000 3 H 1.088515 1.768730 0.000000 4 H 1.089664 1.770867 1.772106 0.000000 5 C 1.518727 2.151122 2.153044 2.157959 0.000000 6 C 2.522361 2.736487 2.789374 3.471982 1.535982 7 H 2.964238 2.795272 3.440019 3.883669 2.138854 8 H 2.584008 2.725565 2.451141 3.646017 2.174944 9 C 3.874130 4.253231 4.019523 4.709568 2.602027 10 H 4.207009 4.649236 4.549971 4.864582 2.735405 11 C 5.038199 5.170569 5.145690 5.975308 3.907409 12 H 5.260416 5.226914 5.554917 6.166549 4.119328 13 H 5.952669 6.181401 6.011897 6.845011 4.738977 14 H 5.095083 5.129645 5.033134 6.120352 4.230502 15 C 2.514313 2.830790 3.453974 2.699760 1.521036 16 H 3.466759 3.799533 4.295166 3.728317 2.168762 17 H 2.731451 2.610779 3.760655 2.966675 2.148577 18 H 2.780937 3.246735 3.728704 2.521641 2.155456 19 O 2.431410 3.375628 2.675815 2.707709 1.450246 20 O 2.875169 3.833600 2.559814 3.321031 2.316427 21 H 3.587432 4.404987 3.317488 4.196540 2.713082 22 O 4.235615 4.829438 4.060714 5.017969 3.168157 6 7 8 9 10 6 C 0.000000 7 H 1.090849 0.000000 8 H 1.090188 1.761330 0.000000 9 C 1.544056 2.146206 2.137515 0.000000 10 H 2.169665 2.586982 3.037729 1.096653 0.000000 11 C 2.522621 2.604940 2.826443 1.526524 2.156105 12 H 2.798072 2.448414 3.290073 2.152533 2.449016 13 H 3.472557 3.651571 3.768856 2.162264 2.523511 14 H 2.721702 2.809976 2.598217 2.161310 3.061390 15 C 2.529761 2.587856 3.441168 3.316206 2.978355 16 H 2.730470 2.744063 3.786615 3.005319 2.353759 17 H 2.834583 2.484102 3.663811 3.845776 3.627664 18 H 3.471514 3.644971 4.288543 4.208216 3.786845 19 O 2.438158 3.313005 2.955891 2.777616 2.719209 20 O 2.743289 3.808619 2.786937 2.902934 3.226085 21 H 2.593013 3.658831 2.672706 2.208844 2.619890 22 O 2.406730 3.303049 2.528287 1.391249 2.047785 11 12 13 14 15 11 C 0.000000 12 H 1.090375 0.000000 13 H 1.088532 1.769343 0.000000 14 H 1.089647 1.777640 1.769749 0.000000 15 C 4.481333 4.371334 5.260791 5.038404 0.000000 16 H 4.079633 3.898792 4.711336 4.833378 1.089637 17 H 4.750752 4.439642 5.635223 5.215218 1.089385 18 H 5.480324 5.422493 6.198185 6.048304 1.089288 19 O 4.293262 4.737929 4.867562 4.723818 2.317420 20 O 4.306252 5.012263 4.790767 4.505684 3.572176 21 H 3.507724 4.333296 3.844590 3.757303 3.886061 22 O 2.350954 3.293816 2.574929 2.653291 4.191452 16 17 18 19 20 16 H 0.000000 17 H 1.770581 0.000000 18 H 1.767510 1.767864 0.000000 19 O 2.606489 3.285670 2.508342 0.000000 20 O 3.850567 4.425101 3.839494 1.376980 0.000000 21 H 3.905154 4.721856 4.349642 1.923549 1.077815 22 O 3.988098 4.889074 4.891423 2.802725 2.309694 21 22 21 H 0.000000 22 O 1.296289 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132743 -0.195818 1.128580 2 1 0 -2.162738 -1.096422 1.743243 3 1 0 -1.884270 0.650088 1.766991 4 1 0 -3.121009 -0.035070 0.698629 5 6 0 -1.092768 -0.350513 0.032655 6 6 0 0.293172 -0.660740 0.617609 7 1 0 0.367346 -1.741555 0.745231 8 1 0 0.407907 -0.202025 1.599915 9 6 0 1.490367 -0.202746 -0.243248 10 1 0 1.297262 -0.449753 -1.294127 11 6 0 2.772470 -0.893421 0.214419 12 1 0 2.697092 -1.964756 0.026070 13 1 0 3.629631 -0.504433 -0.332267 14 1 0 2.932433 -0.726085 1.279192 15 6 0 -1.513650 -1.388296 -0.996623 16 1 0 -0.743613 -1.528087 -1.754785 17 1 0 -1.694733 -2.342312 -0.502841 18 1 0 -2.432127 -1.076336 -1.492234 19 8 0 -1.022326 0.863747 -0.757170 20 8 0 -0.506245 1.890218 0.001836 21 1 0 0.553816 1.796337 -0.168875 22 8 0 1.685060 1.167237 -0.098977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3638650 1.2544313 1.0224482 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32882 -19.31973 -19.28727 -10.36095 -10.35120 Alpha occ. eigenvalues -- -10.30153 -10.28871 -10.28811 -10.28029 -1.26383 Alpha occ. eigenvalues -- -1.13567 -1.01504 -0.89855 -0.86834 -0.80470 Alpha occ. eigenvalues -- -0.80236 -0.70540 -0.67129 -0.63928 -0.60524 Alpha occ. eigenvalues -- -0.58245 -0.55739 -0.54811 -0.52982 -0.51573 Alpha occ. eigenvalues -- -0.49952 -0.48870 -0.48356 -0.47560 -0.47184 Alpha occ. eigenvalues -- -0.46002 -0.45702 -0.42883 -0.39675 -0.38840 Alpha occ. eigenvalues -- -0.36874 -0.35813 Alpha virt. eigenvalues -- 0.02702 0.03441 0.03578 0.04248 0.05219 Alpha virt. eigenvalues -- 0.05358 0.05632 0.06233 0.06524 0.07385 Alpha virt. eigenvalues -- 0.07853 0.08026 0.08941 0.10397 0.10789 Alpha virt. eigenvalues -- 0.11251 0.11616 0.11753 0.12188 0.12619 Alpha virt. eigenvalues -- 0.12875 0.13460 0.13886 0.14118 0.14320 Alpha virt. eigenvalues -- 0.14458 0.14886 0.15456 0.16408 0.16551 Alpha virt. eigenvalues -- 0.16710 0.17144 0.18279 0.18516 0.18770 Alpha virt. eigenvalues -- 0.19843 0.19897 0.20634 0.21517 0.21940 Alpha virt. eigenvalues -- 0.22453 0.22725 0.23457 0.23982 0.24167 Alpha virt. eigenvalues -- 0.24503 0.24987 0.25399 0.26081 0.26866 Alpha virt. eigenvalues -- 0.27062 0.27409 0.27559 0.27839 0.29084 Alpha virt. eigenvalues -- 0.29221 0.29946 0.30056 0.30549 0.31263 Alpha virt. eigenvalues -- 0.32102 0.32759 0.32862 0.33580 0.34059 Alpha virt. eigenvalues -- 0.34539 0.35243 0.35397 0.35801 0.36165 Alpha virt. eigenvalues -- 0.36517 0.36635 0.37230 0.37324 0.38317 Alpha virt. eigenvalues -- 0.38570 0.38890 0.39213 0.39556 0.39814 Alpha virt. eigenvalues -- 0.40564 0.40963 0.41347 0.41607 0.42722 Alpha virt. eigenvalues -- 0.42849 0.43220 0.43449 0.43960 0.44434 Alpha virt. eigenvalues -- 0.44759 0.45366 0.45391 0.45798 0.46611 Alpha virt. eigenvalues -- 0.46843 0.47987 0.48697 0.48842 0.49107 Alpha virt. eigenvalues -- 0.49289 0.50115 0.50426 0.50938 0.51205 Alpha virt. eigenvalues -- 0.51398 0.52014 0.52420 0.52537 0.53435 Alpha virt. eigenvalues -- 0.54074 0.54669 0.55360 0.55733 0.56161 Alpha virt. eigenvalues -- 0.56596 0.57417 0.58096 0.58434 0.58831 Alpha virt. eigenvalues -- 0.59168 0.60341 0.60744 0.61172 0.61563 Alpha virt. eigenvalues -- 0.62099 0.62366 0.63291 0.63505 0.64053 Alpha virt. eigenvalues -- 0.65015 0.65270 0.65885 0.66971 0.68611 Alpha virt. eigenvalues -- 0.68849 0.69689 0.70147 0.71002 0.71430 Alpha virt. eigenvalues -- 0.72363 0.73105 0.74151 0.74358 0.74693 Alpha virt. eigenvalues -- 0.75981 0.76538 0.77347 0.77832 0.78366 Alpha virt. eigenvalues -- 0.78717 0.79351 0.80154 0.80726 0.81099 Alpha virt. eigenvalues -- 0.81346 0.81448 0.82519 0.84041 0.84324 Alpha virt. eigenvalues -- 0.84587 0.85289 0.85944 0.86546 0.87154 Alpha virt. eigenvalues -- 0.87396 0.88372 0.88720 0.89070 0.89844 Alpha virt. eigenvalues -- 0.90181 0.90976 0.91457 0.92032 0.92584 Alpha virt. eigenvalues -- 0.93077 0.94074 0.94288 0.94947 0.95338 Alpha virt. eigenvalues -- 0.96140 0.97080 0.97279 0.97869 0.99189 Alpha virt. eigenvalues -- 0.99608 1.00247 1.00893 1.01038 1.01787 Alpha virt. eigenvalues -- 1.02618 1.03041 1.03415 1.03806 1.05337 Alpha virt. eigenvalues -- 1.05928 1.06268 1.06872 1.07060 1.07195 Alpha virt. eigenvalues -- 1.08522 1.08850 1.09953 1.10612 1.11147 Alpha virt. eigenvalues -- 1.12009 1.12845 1.13325 1.13631 1.14385 Alpha virt. eigenvalues -- 1.15336 1.15467 1.17254 1.17821 1.18011 Alpha virt. eigenvalues -- 1.18828 1.19912 1.20669 1.20947 1.21682 Alpha virt. eigenvalues -- 1.22071 1.22911 1.23484 1.24272 1.25174 Alpha virt. eigenvalues -- 1.26044 1.26820 1.27113 1.27951 1.28508 Alpha virt. eigenvalues -- 1.28742 1.30296 1.31534 1.31924 1.32099 Alpha virt. eigenvalues -- 1.32709 1.33200 1.35540 1.35769 1.36852 Alpha virt. eigenvalues -- 1.37383 1.37968 1.39081 1.39421 1.40652 Alpha virt. eigenvalues -- 1.41016 1.41420 1.41756 1.42808 1.43197 Alpha virt. eigenvalues -- 1.44414 1.45000 1.45930 1.46173 1.47414 Alpha virt. eigenvalues -- 1.48041 1.48920 1.50276 1.50422 1.51558 Alpha virt. eigenvalues -- 1.51868 1.52190 1.53221 1.53551 1.54156 Alpha virt. eigenvalues -- 1.55099 1.55327 1.55830 1.56615 1.57354 Alpha virt. eigenvalues -- 1.57636 1.58507 1.59386 1.59764 1.60030 Alpha virt. eigenvalues -- 1.60704 1.60998 1.61545 1.62334 1.62488 Alpha virt. eigenvalues -- 1.63769 1.64210 1.64910 1.65676 1.66369 Alpha virt. eigenvalues -- 1.67424 1.67708 1.68429 1.69036 1.70177 Alpha virt. eigenvalues -- 1.71591 1.71843 1.72588 1.73060 1.73501 Alpha virt. eigenvalues -- 1.74528 1.75028 1.75786 1.76679 1.77759 Alpha virt. eigenvalues -- 1.77858 1.79467 1.79895 1.80609 1.81018 Alpha virt. eigenvalues -- 1.81866 1.82648 1.83143 1.83865 1.84705 Alpha virt. eigenvalues -- 1.85915 1.86729 1.87380 1.87803 1.89208 Alpha virt. eigenvalues -- 1.89947 1.90687 1.91610 1.93321 1.94111 Alpha virt. eigenvalues -- 1.94563 1.94932 1.96058 1.96973 1.98026 Alpha virt. eigenvalues -- 1.99171 2.00233 2.01292 2.01611 2.02646 Alpha virt. eigenvalues -- 2.02709 2.04739 2.06444 2.07263 2.07699 Alpha virt. eigenvalues -- 2.08468 2.08753 2.09541 2.10496 2.11779 Alpha virt. eigenvalues -- 2.12065 2.13938 2.14456 2.15134 2.15688 Alpha virt. eigenvalues -- 2.16508 2.18712 2.19244 2.19425 2.21161 Alpha virt. eigenvalues -- 2.21281 2.22414 2.23680 2.24143 2.25300 Alpha virt. eigenvalues -- 2.27062 2.29042 2.30246 2.31031 2.31682 Alpha virt. eigenvalues -- 2.34487 2.35060 2.36496 2.37100 2.39186 Alpha virt. eigenvalues -- 2.40009 2.40501 2.41714 2.44228 2.44560 Alpha virt. eigenvalues -- 2.45858 2.46266 2.48014 2.48597 2.50633 Alpha virt. eigenvalues -- 2.51650 2.54921 2.55335 2.57021 2.59022 Alpha virt. eigenvalues -- 2.60255 2.61677 2.63902 2.65074 2.68097 Alpha virt. eigenvalues -- 2.70387 2.71480 2.72814 2.76471 2.76678 Alpha virt. eigenvalues -- 2.80496 2.80705 2.84054 2.84499 2.85127 Alpha virt. eigenvalues -- 2.89114 2.91156 2.91761 2.92269 2.93493 Alpha virt. eigenvalues -- 2.95421 2.98104 3.00156 3.02260 3.05615 Alpha virt. eigenvalues -- 3.06384 3.09068 3.11311 3.13145 3.14301 Alpha virt. eigenvalues -- 3.15073 3.18485 3.20358 3.22113 3.23771 Alpha virt. eigenvalues -- 3.25200 3.25666 3.27387 3.29642 3.31558 Alpha virt. eigenvalues -- 3.33045 3.33466 3.34874 3.36782 3.37520 Alpha virt. eigenvalues -- 3.38164 3.39575 3.40647 3.41766 3.44292 Alpha virt. eigenvalues -- 3.44876 3.46210 3.47388 3.48605 3.48857 Alpha virt. eigenvalues -- 3.50155 3.51830 3.52331 3.53421 3.54201 Alpha virt. eigenvalues -- 3.54996 3.55991 3.57726 3.57974 3.59203 Alpha virt. eigenvalues -- 3.59336 3.60902 3.63082 3.63888 3.64345 Alpha virt. eigenvalues -- 3.65496 3.65848 3.67117 3.67914 3.69695 Alpha virt. eigenvalues -- 3.71221 3.71750 3.72555 3.74507 3.75187 Alpha virt. eigenvalues -- 3.76090 3.76553 3.77053 3.79105 3.79760 Alpha virt. eigenvalues -- 3.81858 3.82525 3.83525 3.84711 3.86577 Alpha virt. eigenvalues -- 3.87736 3.89124 3.89832 3.90601 3.92225 Alpha virt. eigenvalues -- 3.92429 3.94648 3.95736 3.97114 3.97681 Alpha virt. eigenvalues -- 3.99939 4.00178 4.01555 4.03178 4.03839 Alpha virt. eigenvalues -- 4.04949 4.06460 4.07348 4.07582 4.08209 Alpha virt. eigenvalues -- 4.09600 4.10456 4.10645 4.12064 4.13834 Alpha virt. eigenvalues -- 4.14564 4.15756 4.16890 4.18149 4.19904 Alpha virt. eigenvalues -- 4.20981 4.22139 4.22928 4.24979 4.26589 Alpha virt. eigenvalues -- 4.27338 4.28986 4.31627 4.32846 4.34565 Alpha virt. eigenvalues -- 4.35391 4.36444 4.37695 4.38545 4.40755 Alpha virt. eigenvalues -- 4.41621 4.43596 4.44673 4.46005 4.46398 Alpha virt. eigenvalues -- 4.49758 4.51537 4.52083 4.53564 4.55038 Alpha virt. eigenvalues -- 4.56397 4.58957 4.59775 4.60336 4.60447 Alpha virt. eigenvalues -- 4.61534 4.63002 4.63214 4.65574 4.67605 Alpha virt. eigenvalues -- 4.68412 4.69216 4.70159 4.70949 4.73266 Alpha virt. eigenvalues -- 4.74676 4.77244 4.77950 4.79851 4.81253 Alpha virt. eigenvalues -- 4.82543 4.85027 4.85286 4.85859 4.86796 Alpha virt. eigenvalues -- 4.90222 4.92197 4.92991 4.93925 4.95594 Alpha virt. eigenvalues -- 4.98519 5.00567 5.00870 5.01584 5.02909 Alpha virt. eigenvalues -- 5.03646 5.05066 5.05799 5.07513 5.09274 Alpha virt. eigenvalues -- 5.10120 5.11071 5.12569 5.14810 5.16179 Alpha virt. eigenvalues -- 5.17504 5.19818 5.20966 5.22797 5.23556 Alpha virt. eigenvalues -- 5.24053 5.26301 5.26536 5.28162 5.29859 Alpha virt. eigenvalues -- 5.30570 5.31491 5.32595 5.37510 5.38991 Alpha virt. eigenvalues -- 5.40418 5.41242 5.44309 5.45212 5.47587 Alpha virt. eigenvalues -- 5.49149 5.50680 5.51446 5.52525 5.53922 Alpha virt. eigenvalues -- 5.58087 5.59837 5.61600 5.64700 5.67750 Alpha virt. eigenvalues -- 5.68977 5.72975 5.78390 5.80173 5.82675 Alpha virt. eigenvalues -- 5.85434 5.86816 5.88197 5.89201 5.91907 Alpha virt. eigenvalues -- 5.92601 5.94703 5.96637 5.97679 6.00020 Alpha virt. eigenvalues -- 6.01098 6.04903 6.08376 6.11143 6.13434 Alpha virt. eigenvalues -- 6.16295 6.27975 6.32833 6.37624 6.42908 Alpha virt. eigenvalues -- 6.45445 6.48723 6.53491 6.53701 6.56053 Alpha virt. eigenvalues -- 6.58726 6.59865 6.62394 6.63592 6.66903 Alpha virt. eigenvalues -- 6.69303 6.69661 6.75585 6.76117 6.78985 Alpha virt. eigenvalues -- 6.80736 6.83386 6.85384 6.88300 7.01396 Alpha virt. eigenvalues -- 7.02198 7.02417 7.04977 7.09228 7.11637 Alpha virt. eigenvalues -- 7.12946 7.18985 7.19957 7.23523 7.31522 Alpha virt. eigenvalues -- 7.37570 7.46624 7.50167 7.53121 7.55072 Alpha virt. eigenvalues -- 7.67856 7.82576 7.85176 8.02956 8.14985 Alpha virt. eigenvalues -- 8.49312 8.61574 15.11016 15.37244 15.87830 Alpha virt. eigenvalues -- 17.64942 17.91523 18.17675 18.26532 18.69574 Alpha virt. eigenvalues -- 19.60102 Beta occ. eigenvalues -- -19.32632 -19.31203 -19.27300 -10.36103 -10.35152 Beta occ. eigenvalues -- -10.30053 -10.28812 -10.28796 -10.28029 -1.25178 Beta occ. eigenvalues -- -1.09939 -1.00302 -0.89065 -0.86216 -0.80441 Beta occ. eigenvalues -- -0.79927 -0.69865 -0.66431 -0.62083 -0.60158 Beta occ. eigenvalues -- -0.57440 -0.54918 -0.53600 -0.52587 -0.50065 Beta occ. eigenvalues -- -0.49278 -0.48410 -0.48048 -0.47032 -0.46141 Beta occ. eigenvalues -- -0.45752 -0.43481 -0.42636 -0.37781 -0.36174 Beta occ. eigenvalues -- -0.34444 Beta virt. eigenvalues -- -0.09845 0.02705 0.03459 0.03573 0.04252 Beta virt. eigenvalues -- 0.05211 0.05359 0.05646 0.06237 0.06507 Beta virt. eigenvalues -- 0.07384 0.07843 0.08030 0.08947 0.10431 Beta virt. eigenvalues -- 0.10820 0.11261 0.11637 0.11792 0.12354 Beta virt. eigenvalues -- 0.12645 0.12886 0.13509 0.13916 0.14145 Beta virt. eigenvalues -- 0.14372 0.14550 0.14896 0.15593 0.16516 Beta virt. eigenvalues -- 0.16570 0.16730 0.17213 0.18303 0.18568 Beta virt. eigenvalues -- 0.18820 0.19872 0.19920 0.20704 0.21624 Beta virt. eigenvalues -- 0.21986 0.22511 0.22854 0.23510 0.24050 Beta virt. eigenvalues -- 0.24223 0.24542 0.25060 0.25466 0.26118 Beta virt. eigenvalues -- 0.26936 0.27128 0.27438 0.27659 0.27885 Beta virt. eigenvalues -- 0.29103 0.29283 0.29996 0.30132 0.30692 Beta virt. eigenvalues -- 0.31315 0.32184 0.32818 0.32898 0.33632 Beta virt. eigenvalues -- 0.34146 0.34571 0.35258 0.35449 0.35860 Beta virt. eigenvalues -- 0.36260 0.36582 0.36702 0.37293 0.37372 Beta virt. eigenvalues -- 0.38504 0.38593 0.38933 0.39236 0.39659 Beta virt. eigenvalues -- 0.39833 0.40740 0.41041 0.41442 0.41812 Beta virt. eigenvalues -- 0.42774 0.43065 0.43310 0.43508 0.44035 Beta virt. eigenvalues -- 0.44464 0.44817 0.45456 0.45551 0.45902 Beta virt. eigenvalues -- 0.46652 0.46903 0.48037 0.48742 0.48883 Beta virt. eigenvalues -- 0.49191 0.49462 0.50202 0.50551 0.50955 Beta virt. eigenvalues -- 0.51423 0.51721 0.52050 0.52512 0.52583 Beta virt. eigenvalues -- 0.53469 0.54102 0.54760 0.55401 0.55770 Beta virt. eigenvalues -- 0.56261 0.56691 0.57641 0.58161 0.58479 Beta virt. eigenvalues -- 0.58906 0.59268 0.60359 0.60820 0.61216 Beta virt. eigenvalues -- 0.61641 0.62265 0.62417 0.63356 0.63578 Beta virt. eigenvalues -- 0.64143 0.65100 0.65394 0.65941 0.67059 Beta virt. eigenvalues -- 0.68656 0.68916 0.69858 0.70183 0.71081 Beta virt. eigenvalues -- 0.71485 0.72399 0.73189 0.74179 0.74462 Beta virt. eigenvalues -- 0.74734 0.76031 0.76764 0.77440 0.77870 Beta virt. eigenvalues -- 0.78404 0.78746 0.79394 0.80188 0.80791 Beta virt. eigenvalues -- 0.81162 0.81392 0.81495 0.82547 0.84082 Beta virt. eigenvalues -- 0.84373 0.84658 0.85337 0.86004 0.86569 Beta virt. eigenvalues -- 0.87249 0.87437 0.88399 0.88753 0.89101 Beta virt. eigenvalues -- 0.89863 0.90216 0.91011 0.91529 0.92075 Beta virt. eigenvalues -- 0.92623 0.93193 0.94183 0.94358 0.95003 Beta virt. eigenvalues -- 0.95389 0.96206 0.97253 0.97351 0.97998 Beta virt. eigenvalues -- 0.99235 0.99707 1.00304 1.00957 1.01135 Beta virt. eigenvalues -- 1.01921 1.02698 1.03164 1.03580 1.03863 Beta virt. eigenvalues -- 1.05403 1.06000 1.06298 1.06980 1.07106 Beta virt. eigenvalues -- 1.07257 1.08574 1.08879 1.09978 1.10664 Beta virt. eigenvalues -- 1.11169 1.12080 1.12902 1.13355 1.13678 Beta virt. eigenvalues -- 1.14429 1.15436 1.15531 1.17358 1.17852 Beta virt. eigenvalues -- 1.18100 1.18930 1.20009 1.20722 1.21001 Beta virt. eigenvalues -- 1.21714 1.22153 1.22991 1.23623 1.24338 Beta virt. eigenvalues -- 1.25260 1.26257 1.26890 1.27135 1.27985 Beta virt. eigenvalues -- 1.28608 1.28768 1.30401 1.31578 1.31984 Beta virt. eigenvalues -- 1.32187 1.32815 1.33253 1.35580 1.35828 Beta virt. eigenvalues -- 1.36954 1.37545 1.38009 1.39142 1.39578 Beta virt. eigenvalues -- 1.40734 1.41076 1.41494 1.41867 1.42851 Beta virt. eigenvalues -- 1.43269 1.44484 1.45078 1.45990 1.46262 Beta virt. eigenvalues -- 1.47519 1.48117 1.48969 1.50314 1.50535 Beta virt. eigenvalues -- 1.51649 1.52010 1.52265 1.53360 1.53607 Beta virt. eigenvalues -- 1.54227 1.55144 1.55406 1.55884 1.56703 Beta virt. eigenvalues -- 1.57390 1.57684 1.58594 1.59441 1.59805 Beta virt. eigenvalues -- 1.60110 1.60766 1.61059 1.61627 1.62353 Beta virt. eigenvalues -- 1.62539 1.63814 1.64281 1.64960 1.65714 Beta virt. eigenvalues -- 1.66437 1.67480 1.67782 1.68534 1.69121 Beta virt. eigenvalues -- 1.70214 1.71621 1.71924 1.72655 1.73116 Beta virt. eigenvalues -- 1.73592 1.74646 1.75131 1.75850 1.76781 Beta virt. eigenvalues -- 1.77826 1.77918 1.79531 1.79997 1.80779 Beta virt. eigenvalues -- 1.81089 1.82038 1.82810 1.83255 1.83970 Beta virt. eigenvalues -- 1.84847 1.85962 1.86868 1.87493 1.87962 Beta virt. eigenvalues -- 1.89322 1.90175 1.90788 1.91694 1.93441 Beta virt. eigenvalues -- 1.94297 1.94699 1.95090 1.96234 1.97064 Beta virt. eigenvalues -- 1.98195 1.99318 2.00417 2.01341 2.01749 Beta virt. eigenvalues -- 2.02733 2.02984 2.04830 2.06559 2.07372 Beta virt. eigenvalues -- 2.07877 2.08574 2.08868 2.09795 2.10559 Beta virt. eigenvalues -- 2.11893 2.12184 2.14083 2.14590 2.15235 Beta virt. eigenvalues -- 2.15819 2.16570 2.18957 2.19374 2.19620 Beta virt. eigenvalues -- 2.21242 2.21651 2.22533 2.23815 2.24342 Beta virt. eigenvalues -- 2.25454 2.27170 2.29178 2.30615 2.31174 Beta virt. eigenvalues -- 2.31955 2.34807 2.35339 2.36790 2.37316 Beta virt. eigenvalues -- 2.39461 2.40200 2.40676 2.41926 2.44455 Beta virt. eigenvalues -- 2.44749 2.46078 2.46593 2.48225 2.49057 Beta virt. eigenvalues -- 2.50839 2.51909 2.55337 2.55744 2.57453 Beta virt. eigenvalues -- 2.59336 2.60677 2.62062 2.64300 2.65307 Beta virt. eigenvalues -- 2.68355 2.70990 2.71902 2.73190 2.76912 Beta virt. eigenvalues -- 2.77023 2.80844 2.81186 2.84608 2.84934 Beta virt. eigenvalues -- 2.85422 2.89512 2.91859 2.92222 2.92834 Beta virt. eigenvalues -- 2.93876 2.95777 2.98480 3.00669 3.02530 Beta virt. eigenvalues -- 3.05911 3.06679 3.09267 3.11638 3.13597 Beta virt. eigenvalues -- 3.14554 3.15233 3.18827 3.20514 3.22211 Beta virt. eigenvalues -- 3.23981 3.25590 3.25848 3.27591 3.29759 Beta virt. eigenvalues -- 3.31736 3.33239 3.33630 3.35195 3.36947 Beta virt. eigenvalues -- 3.37598 3.38320 3.39667 3.40784 3.42058 Beta virt. eigenvalues -- 3.44463 3.45056 3.46266 3.47477 3.48726 Beta virt. eigenvalues -- 3.48975 3.50254 3.51931 3.52416 3.53532 Beta virt. eigenvalues -- 3.54311 3.55111 3.56156 3.57852 3.58060 Beta virt. eigenvalues -- 3.59298 3.59461 3.61021 3.63238 3.64025 Beta virt. eigenvalues -- 3.64470 3.65609 3.66013 3.67261 3.67978 Beta virt. eigenvalues -- 3.69793 3.71352 3.71867 3.72646 3.74605 Beta virt. eigenvalues -- 3.75284 3.76156 3.76624 3.77171 3.79177 Beta virt. eigenvalues -- 3.79814 3.81953 3.82632 3.83623 3.84821 Beta virt. eigenvalues -- 3.86660 3.87818 3.89197 3.89941 3.90766 Beta virt. eigenvalues -- 3.92276 3.92485 3.94741 3.95831 3.97168 Beta virt. eigenvalues -- 3.97781 4.00018 4.00303 4.01640 4.03231 Beta virt. eigenvalues -- 4.03889 4.05023 4.06591 4.07385 4.07619 Beta virt. eigenvalues -- 4.08306 4.09668 4.10502 4.10717 4.12195 Beta virt. eigenvalues -- 4.13882 4.14534 4.15814 4.16922 4.18359 Beta virt. eigenvalues -- 4.20005 4.21112 4.22209 4.23024 4.25111 Beta virt. eigenvalues -- 4.26687 4.27534 4.29172 4.31833 4.32979 Beta virt. eigenvalues -- 4.34859 4.35429 4.36592 4.37914 4.38694 Beta virt. eigenvalues -- 4.40986 4.41959 4.43652 4.44717 4.46156 Beta virt. eigenvalues -- 4.46482 4.49701 4.51592 4.52225 4.53629 Beta virt. eigenvalues -- 4.55059 4.56448 4.59023 4.59863 4.60489 Beta virt. eigenvalues -- 4.60625 4.61571 4.63089 4.63296 4.65625 Beta virt. eigenvalues -- 4.67678 4.68744 4.69276 4.70370 4.71129 Beta virt. eigenvalues -- 4.73466 4.74776 4.77429 4.78058 4.79934 Beta virt. eigenvalues -- 4.81411 4.82812 4.85237 4.85606 4.85963 Beta virt. eigenvalues -- 4.86951 4.90489 4.92308 4.93275 4.94290 Beta virt. eigenvalues -- 4.95693 4.98604 5.00703 5.00991 5.01722 Beta virt. eigenvalues -- 5.02961 5.03754 5.05166 5.05876 5.07646 Beta virt. eigenvalues -- 5.09398 5.10220 5.11272 5.12646 5.14865 Beta virt. eigenvalues -- 5.16456 5.17572 5.19840 5.21102 5.22855 Beta virt. eigenvalues -- 5.23673 5.24302 5.26365 5.26592 5.28240 Beta virt. eigenvalues -- 5.30093 5.30654 5.31579 5.32673 5.37592 Beta virt. eigenvalues -- 5.39069 5.40495 5.41339 5.44418 5.45261 Beta virt. eigenvalues -- 5.47709 5.49221 5.50778 5.51563 5.52723 Beta virt. eigenvalues -- 5.54078 5.58179 5.59931 5.61691 5.64839 Beta virt. eigenvalues -- 5.67819 5.69247 5.73746 5.79298 5.80788 Beta virt. eigenvalues -- 5.82815 5.85684 5.86934 5.88298 5.89336 Beta virt. eigenvalues -- 5.91986 5.92865 5.94913 5.96787 5.97749 Beta virt. eigenvalues -- 6.00428 6.01519 6.04981 6.08677 6.11477 Beta virt. eigenvalues -- 6.13717 6.16814 6.28873 6.33644 6.38339 Beta virt. eigenvalues -- 6.43065 6.45915 6.49469 6.53829 6.54403 Beta virt. eigenvalues -- 6.56664 6.59045 6.61567 6.63255 6.64040 Beta virt. eigenvalues -- 6.67858 6.70429 6.71547 6.76535 6.76845 Beta virt. eigenvalues -- 6.80300 6.81714 6.84189 6.87195 6.90819 Beta virt. eigenvalues -- 7.02900 7.03796 7.04574 7.06464 7.10391 Beta virt. eigenvalues -- 7.14108 7.14471 7.20891 7.22410 7.25538 Beta virt. eigenvalues -- 7.33244 7.39159 7.48343 7.51331 7.54295 Beta virt. eigenvalues -- 7.58491 7.70001 7.83122 7.87521 8.03906 Beta virt. eigenvalues -- 8.18641 8.49794 8.63769 15.12206 15.38829 Beta virt. eigenvalues -- 15.88239 17.65013 17.91545 18.17714 18.26547 Beta virt. eigenvalues -- 18.69632 19.60173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.039921 0.405311 0.448229 0.432434 -0.755950 0.075432 2 H 0.405311 0.369829 0.000593 -0.007876 0.004788 -0.003611 3 H 0.448229 0.000593 0.394939 -0.011091 -0.065403 -0.071075 4 H 0.432434 -0.007876 -0.011091 0.391652 -0.043947 0.014211 5 C -0.755950 0.004788 -0.065403 -0.043947 6.822719 -0.520671 6 C 0.075432 -0.003611 -0.071075 0.014211 -0.520671 6.760680 7 H 0.022265 0.005555 -0.001752 0.001321 -0.103198 0.335966 8 H -0.097865 -0.010894 -0.023911 0.000954 0.008984 0.256699 9 C -0.042960 0.005587 0.005377 0.000186 0.024048 -0.157529 10 H -0.007154 0.001691 0.001078 -0.001069 0.057067 -0.107062 11 C 0.002150 -0.001576 0.000746 0.000731 -0.093718 0.107812 12 H -0.000724 -0.000377 -0.000216 0.000145 0.000670 0.007833 13 H 0.001689 0.000076 0.000153 -0.000018 -0.015419 0.015078 14 H 0.000448 -0.000158 0.000397 0.000097 0.005186 -0.012068 15 C -0.055328 -0.020302 0.016062 -0.018273 -0.551904 -0.136274 16 H 0.020449 -0.000545 0.001388 0.002221 -0.148844 -0.014471 17 H -0.026337 -0.004098 0.000986 -0.004614 0.008030 -0.015927 18 H -0.037970 -0.002653 -0.003787 -0.008489 -0.094565 0.013154 19 O 0.022096 -0.009088 0.004822 -0.007726 -0.542705 0.163161 20 O 0.024122 -0.003139 -0.003561 0.005770 -0.046457 -0.146756 21 H 0.005824 -0.001061 -0.000632 0.001456 -0.032591 0.007094 22 O 0.005317 -0.000264 -0.003942 0.000647 0.038374 0.174479 7 8 9 10 11 12 1 C 0.022265 -0.097865 -0.042960 -0.007154 0.002150 -0.000724 2 H 0.005555 -0.010894 0.005587 0.001691 -0.001576 -0.000377 3 H -0.001752 -0.023911 0.005377 0.001078 0.000746 -0.000216 4 H 0.001321 0.000954 0.000186 -0.001069 0.000731 0.000145 5 C -0.103198 0.008984 0.024048 0.057067 -0.093718 0.000670 6 C 0.335966 0.256699 -0.157529 -0.107062 0.107812 0.007833 7 H 0.425629 -0.064389 0.056127 -0.003181 0.004281 -0.008090 8 H -0.064389 0.603132 -0.078311 0.001228 -0.035835 0.002294 9 C 0.056127 -0.078311 5.775439 0.501688 -0.316545 -0.044057 10 H -0.003181 0.001228 0.501688 0.535858 -0.144740 -0.006833 11 C 0.004281 -0.035835 -0.316545 -0.144740 6.342961 0.415381 12 H -0.008090 0.002294 -0.044057 -0.006833 0.415381 0.368787 13 H 0.001934 -0.005231 -0.067084 -0.034624 0.442569 -0.002618 14 H 0.003470 -0.027434 0.004076 -0.011980 0.387378 -0.005206 15 C -0.044254 0.049211 -0.047240 -0.025674 0.019229 0.002650 16 H -0.005568 0.005789 -0.025403 -0.018865 0.010470 0.001468 17 H -0.015751 0.006701 0.010120 0.001746 -0.000579 0.000062 18 H 0.000593 0.002976 -0.002860 -0.000611 0.000204 0.000017 19 O 0.013593 -0.007168 0.057502 0.001383 0.007153 0.000545 20 O -0.002430 0.019808 0.055035 0.000967 0.005043 0.000055 21 H 0.004076 0.018506 0.041864 0.028639 -0.010991 -0.000519 22 O -0.003270 0.003230 -0.439029 -0.053266 0.037187 0.005018 13 14 15 16 17 18 1 C 0.001689 0.000448 -0.055328 0.020449 -0.026337 -0.037970 2 H 0.000076 -0.000158 -0.020302 -0.000545 -0.004098 -0.002653 3 H 0.000153 0.000397 0.016062 0.001388 0.000986 -0.003787 4 H -0.000018 0.000097 -0.018273 0.002221 -0.004614 -0.008489 5 C -0.015419 0.005186 -0.551904 -0.148844 0.008030 -0.094565 6 C 0.015078 -0.012068 -0.136274 -0.014471 -0.015927 0.013154 7 H 0.001934 0.003470 -0.044254 -0.005568 -0.015751 0.000593 8 H -0.005231 -0.027434 0.049211 0.005789 0.006701 0.002976 9 C -0.067084 0.004076 -0.047240 -0.025403 0.010120 -0.002860 10 H -0.034624 -0.011980 -0.025674 -0.018865 0.001746 -0.000611 11 C 0.442569 0.387378 0.019229 0.010470 -0.000579 0.000204 12 H -0.002618 -0.005206 0.002650 0.001468 0.000062 0.000017 13 H 0.373672 -0.000480 0.001048 0.001039 -0.000224 -0.000042 14 H -0.000480 0.402634 0.000287 0.000858 -0.000247 0.000037 15 C 0.001048 0.000287 6.707473 0.432810 0.428183 0.452568 16 H 0.001039 0.000858 0.432810 0.484062 -0.044211 -0.000019 17 H -0.000224 -0.000247 0.428183 -0.044211 0.384709 0.011086 18 H -0.000042 0.000037 0.452568 -0.000019 0.011086 0.375055 19 O 0.002614 0.000140 0.058984 0.034391 -0.007856 0.026872 20 O -0.001028 0.001395 0.020475 -0.000644 0.002926 -0.007422 21 H -0.006687 -0.003955 0.005581 -0.003349 0.000246 0.000753 22 O 0.023571 0.019561 -0.015609 -0.001528 -0.000904 -0.001170 19 20 21 22 1 C 0.022096 0.024122 0.005824 0.005317 2 H -0.009088 -0.003139 -0.001061 -0.000264 3 H 0.004822 -0.003561 -0.000632 -0.003942 4 H -0.007726 0.005770 0.001456 0.000647 5 C -0.542705 -0.046457 -0.032591 0.038374 6 C 0.163161 -0.146756 0.007094 0.174479 7 H 0.013593 -0.002430 0.004076 -0.003270 8 H -0.007168 0.019808 0.018506 0.003230 9 C 0.057502 0.055035 0.041864 -0.439029 10 H 0.001383 0.000967 0.028639 -0.053266 11 C 0.007153 0.005043 -0.010991 0.037187 12 H 0.000545 0.000055 -0.000519 0.005018 13 H 0.002614 -0.001028 -0.006687 0.023571 14 H 0.000140 0.001395 -0.003955 0.019561 15 C 0.058984 0.020475 0.005581 -0.015609 16 H 0.034391 -0.000644 -0.003349 -0.001528 17 H -0.007856 0.002926 0.000246 -0.000904 18 H 0.026872 -0.007422 0.000753 -0.001170 19 O 8.973753 -0.274119 0.007562 0.019838 20 O -0.274119 8.955221 0.088018 -0.212974 21 H 0.007562 0.088018 0.588752 -0.036761 22 O 0.019838 -0.212974 -0.036761 9.202940 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005903 0.001306 -0.001470 0.000657 0.003050 0.002602 2 H 0.001306 0.000025 -0.000568 -0.000236 -0.001290 0.000142 3 H -0.001470 -0.000568 0.005804 0.001165 -0.006359 -0.002919 4 H 0.000657 -0.000236 0.001165 0.000332 -0.001364 -0.001013 5 C 0.003050 -0.001290 -0.006359 -0.001364 0.026959 0.009256 6 C 0.002602 0.000142 -0.002919 -0.001013 0.009256 0.075533 7 H 0.002030 0.000730 0.003238 0.000062 -0.011037 -0.029885 8 H -0.003269 0.000261 -0.005955 -0.000454 0.010583 0.036696 9 C 0.002783 0.000466 0.004155 0.000134 -0.006019 -0.029833 10 H -0.000238 -0.000112 -0.000033 0.000134 -0.004343 0.004822 11 C -0.000134 -0.000012 -0.000044 -0.000051 -0.001335 -0.001220 12 H 0.000021 0.000011 -0.000151 0.000009 0.002195 0.002722 13 H 0.000033 -0.000005 0.000038 -0.000002 -0.000185 -0.001699 14 H 0.000025 0.000014 0.000204 -0.000014 -0.001148 -0.003928 15 C -0.000100 -0.000140 0.002294 0.000535 -0.015821 -0.007564 16 H 0.000215 0.000113 0.000264 -0.000194 -0.000613 -0.000543 17 H -0.000317 -0.000298 -0.000443 0.000301 0.002405 0.002610 18 H 0.000216 0.000112 0.000138 0.000009 -0.001448 0.000014 19 O -0.006683 0.000118 0.002086 0.000737 -0.006336 -0.001592 20 O 0.001184 -0.000308 -0.001425 0.000589 0.004363 -0.017981 21 H -0.000101 0.000236 0.000471 -0.000421 0.004270 0.004308 22 O -0.000651 0.000021 -0.002096 0.000006 0.001380 0.019167 7 8 9 10 11 12 1 C 0.002030 -0.003269 0.002783 -0.000238 -0.000134 0.000021 2 H 0.000730 0.000261 0.000466 -0.000112 -0.000012 0.000011 3 H 0.003238 -0.005955 0.004155 -0.000033 -0.000044 -0.000151 4 H 0.000062 -0.000454 0.000134 0.000134 -0.000051 0.000009 5 C -0.011037 0.010583 -0.006019 -0.004343 -0.001335 0.002195 6 C -0.029885 0.036696 -0.029833 0.004822 -0.001220 0.002722 7 H 0.032253 -0.029486 0.030698 -0.001402 0.000633 -0.004594 8 H -0.029486 0.040287 -0.046149 0.003992 -0.000821 0.004108 9 C 0.030698 -0.046149 0.048832 -0.001582 -0.009114 0.003572 10 H -0.001402 0.003992 -0.001582 0.009369 -0.000300 0.004072 11 C 0.000633 -0.000821 -0.009114 -0.000300 0.051869 -0.002088 12 H -0.004594 0.004108 0.003572 0.004072 -0.002088 0.006212 13 H 0.000996 -0.001035 0.000409 -0.002445 0.002586 -0.002955 14 H 0.003228 -0.004998 -0.004331 -0.002782 0.006612 -0.004343 15 C 0.007587 -0.006182 0.002545 0.001358 0.000649 -0.000943 16 H 0.000535 -0.000968 -0.001447 0.001416 -0.000220 0.000016 17 H -0.003060 0.001531 -0.001441 -0.000507 0.000193 0.000168 18 H 0.000834 -0.000518 0.000511 0.000135 0.000003 -0.000071 19 O -0.003541 0.004852 -0.004487 0.002217 -0.000337 0.000340 20 O 0.006065 -0.010739 0.025843 -0.002306 0.001951 -0.000920 21 H -0.000199 -0.005861 -0.011244 0.003126 0.000153 -0.000089 22 O -0.006455 0.022637 -0.088359 -0.015492 0.000845 -0.004358 13 14 15 16 17 18 1 C 0.000033 0.000025 -0.000100 0.000215 -0.000317 0.000216 2 H -0.000005 0.000014 -0.000140 0.000113 -0.000298 0.000112 3 H 0.000038 0.000204 0.002294 0.000264 -0.000443 0.000138 4 H -0.000002 -0.000014 0.000535 -0.000194 0.000301 0.000009 5 C -0.000185 -0.001148 -0.015821 -0.000613 0.002405 -0.001448 6 C -0.001699 -0.003928 -0.007564 -0.000543 0.002610 0.000014 7 H 0.000996 0.003228 0.007587 0.000535 -0.003060 0.000834 8 H -0.001035 -0.004998 -0.006182 -0.000968 0.001531 -0.000518 9 C 0.000409 -0.004331 0.002545 -0.001447 -0.001441 0.000511 10 H -0.002445 -0.002782 0.001358 0.001416 -0.000507 0.000135 11 C 0.002586 0.006612 0.000649 -0.000220 0.000193 0.000003 12 H -0.002955 -0.004343 -0.000943 0.000016 0.000168 -0.000071 13 H 0.000143 0.002356 0.000236 -0.000015 -0.000031 0.000017 14 H 0.002356 0.007070 0.000587 0.000002 -0.000030 0.000038 15 C 0.000236 0.000587 0.012458 0.000651 -0.002227 -0.000078 16 H -0.000015 0.000002 0.000651 -0.000478 0.000357 0.000052 17 H -0.000031 -0.000030 -0.002227 0.000357 0.001906 -0.000745 18 H 0.000017 0.000038 -0.000078 0.000052 -0.000745 0.000161 19 O -0.000286 -0.000386 0.001851 -0.000902 -0.000140 0.000676 20 O 0.000246 0.001247 0.007479 0.001309 -0.000372 0.000334 21 H 0.000574 0.000548 -0.002706 -0.000710 0.000115 -0.000181 22 O 0.001889 0.001914 -0.002088 0.000446 0.000115 -0.000179 19 20 21 22 1 C -0.006683 0.001184 -0.000101 -0.000651 2 H 0.000118 -0.000308 0.000236 0.000021 3 H 0.002086 -0.001425 0.000471 -0.002096 4 H 0.000737 0.000589 -0.000421 0.000006 5 C -0.006336 0.004363 0.004270 0.001380 6 C -0.001592 -0.017981 0.004308 0.019167 7 H -0.003541 0.006065 -0.000199 -0.006455 8 H 0.004852 -0.010739 -0.005861 0.022637 9 C -0.004487 0.025843 -0.011244 -0.088359 10 H 0.002217 -0.002306 0.003126 -0.015492 11 C -0.000337 0.001951 0.000153 0.000845 12 H 0.000340 -0.000920 -0.000089 -0.004358 13 H -0.000286 0.000246 0.000574 0.001889 14 H -0.000386 0.001247 0.000548 0.001914 15 C 0.001851 0.007479 -0.002706 -0.002088 16 H -0.000902 0.001309 -0.000710 0.000446 17 H -0.000140 -0.000372 0.000115 0.000115 18 H 0.000676 0.000334 -0.000181 -0.000179 19 O 0.133447 -0.043792 -0.002843 0.010971 20 O -0.043792 0.356414 0.041713 -0.070768 21 H -0.002843 0.041713 -0.135997 0.023434 22 O 0.010971 -0.070768 0.023434 0.762845 Mulliken charges and spin densities: 1 2 1 C -1.481401 -0.004743 2 H 0.272215 0.000585 3 H 0.310598 -0.001603 4 H 0.251278 0.000921 5 C 2.045505 0.007166 6 C -0.746156 0.059692 7 H 0.377072 -0.000770 8 H 0.371526 0.008513 9 C 0.683970 -0.084058 10 H 0.283712 -0.000903 11 C -1.179309 0.049815 12 H 0.263716 0.002934 13 H 0.270011 0.000862 14 H 0.235563 0.001885 15 C -1.279702 0.000380 16 H 0.268500 -0.000713 17 H 0.265952 0.000090 18 H 0.276273 0.000029 19 O -0.545746 0.085973 20 O -0.480306 0.300125 21 H 0.298173 -0.081404 22 O -0.761444 0.655224 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647311 -0.004840 5 C 2.045505 0.007166 6 C 0.002442 0.067435 9 C 0.967683 -0.084961 11 C -0.410020 0.055496 15 C -0.468977 -0.000215 19 O -0.545746 0.085973 20 O -0.182133 0.218722 22 O -0.761444 0.655224 Electronic spatial extent (au): = 1294.9567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0960 Y= -3.5025 Z= 0.6058 Tot= 3.5558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9643 YY= -58.6090 ZZ= -56.1212 XY= -0.3295 XZ= -1.0552 YZ= 0.7902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6006 YY= -2.0442 ZZ= 0.4437 XY= -0.3295 XZ= -1.0552 YZ= 0.7902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8681 YYY= 6.1700 ZZZ= -1.9417 XYY= 0.5075 XXY= -3.4697 XXZ= -2.3229 XZZ= 1.0461 YZZ= 3.1755 YYZ= 0.0799 XYZ= -1.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.3687 YYYY= -440.3070 ZZZZ= -244.2316 XXXY= -9.7429 XXXZ= 1.8167 YYYX= 5.2612 YYYZ= -4.6654 ZZZX= 3.0821 ZZZY= 0.0883 XXYY= -251.7801 XXZZ= -207.7689 YYZZ= -116.4340 XXYZ= 0.5823 YYXZ= -2.6253 ZZXY= 0.7975 N-N= 5.205138753989D+02 E-N=-2.121092999756D+03 KE= 4.592928991269D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00158 -1.77552 -0.63355 -0.59225 2 H(1) 0.00009 0.40855 0.14578 0.13628 3 H(1) 0.00004 0.17978 0.06415 0.05997 4 H(1) 0.00023 1.03759 0.37024 0.34610 5 C(13) -0.00159 -1.78627 -0.63739 -0.59584 6 C(13) 0.03929 44.17257 15.76187 14.73438 7 H(1) 0.00215 9.59449 3.42355 3.20038 8 H(1) -0.00098 -4.36950 -1.55915 -1.45751 9 C(13) -0.02057 -23.12936 -8.25313 -7.71512 10 H(1) -0.00004 -0.18293 -0.06527 -0.06102 11 C(13) 0.02430 27.31501 9.74667 9.11131 12 H(1) 0.00290 12.96797 4.62729 4.32565 13 H(1) -0.00073 -3.27849 -1.16985 -1.09359 14 H(1) -0.00068 -3.05553 -1.09029 -1.01922 15 C(13) -0.00058 -0.65104 -0.23231 -0.21717 16 H(1) -0.00002 -0.07651 -0.02730 -0.02552 17 H(1) -0.00023 -1.02823 -0.36690 -0.34298 18 H(1) 0.00003 0.12839 0.04581 0.04283 19 O(17) 0.01428 -8.65414 -3.08801 -2.88671 20 O(17) -0.02345 14.21585 5.07257 4.74190 21 H(1) -0.02278 -101.81630 -36.33059 -33.96226 22 O(17) 0.01112 -6.73999 -2.40500 -2.24822 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000954 -0.000995 0.000041 2 Atom 0.000478 0.000315 -0.000793 3 Atom 0.000792 -0.002200 0.001408 4 Atom 0.002800 -0.001039 -0.001762 5 Atom 0.001581 0.004417 -0.005998 6 Atom -0.010637 0.000585 0.010052 7 Atom -0.004271 0.009090 -0.004819 8 Atom -0.005795 -0.001202 0.006997 9 Atom 0.018001 0.012897 -0.030898 10 Atom -0.005144 0.005023 0.000121 11 Atom 0.008294 0.016582 -0.024877 12 Atom -0.002554 0.007668 -0.005114 13 Atom 0.008433 -0.000282 -0.008151 14 Atom -0.002558 0.000040 0.002518 15 Atom 0.000411 0.001907 -0.002318 16 Atom -0.001247 0.002199 -0.000952 17 Atom -0.000029 0.001803 -0.001774 18 Atom 0.000687 0.001030 -0.001717 19 Atom 0.412533 -0.152318 -0.260215 20 Atom 0.970596 -0.272470 -0.698126 21 Atom 0.162139 -0.060719 -0.101420 22 Atom 2.221423 -1.202126 -1.019297 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003033 -0.002215 -0.003010 2 Atom 0.001708 -0.001601 -0.001603 3 Atom 0.001961 -0.004696 -0.002804 4 Atom 0.002401 -0.001690 -0.000947 5 Atom 0.007078 -0.001505 -0.002919 6 Atom 0.031992 -0.038350 -0.042188 7 Atom 0.000594 -0.001750 -0.002578 8 Atom 0.003122 -0.004192 -0.006406 9 Atom -0.001878 -0.008608 0.006535 10 Atom 0.001345 0.002250 0.012114 11 Atom -0.044969 0.019071 -0.021003 12 Atom -0.001569 0.001252 0.001366 13 Atom -0.007478 -0.003127 -0.000059 14 Atom -0.005429 0.005720 -0.005017 15 Atom 0.002862 0.002101 0.001158 16 Atom 0.001717 0.001569 0.003007 17 Atom 0.002005 0.000375 0.000334 18 Atom 0.002598 0.001466 0.001552 19 Atom -0.247196 -0.008857 -0.022964 20 Atom -0.851630 0.030940 -0.008636 21 Atom -0.076706 -0.014474 -0.006860 22 Atom -0.481236 -0.933292 0.137387 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.513 -0.183 -0.171 -0.3087 0.8282 0.4678 1 C(13) Bbb -0.0017 -0.230 -0.082 -0.077 0.7136 -0.1235 0.6896 Bcc 0.0055 0.743 0.265 0.248 0.6289 0.5467 -0.5529 Baa -0.0020 -1.086 -0.388 -0.362 0.2998 0.3792 0.8754 2 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 0.7155 -0.6963 0.0566 Bcc 0.0033 1.785 0.637 0.596 0.6310 0.6094 -0.4801 Baa -0.0040 -2.128 -0.759 -0.710 0.4179 0.6047 0.6780 3 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 -0.6544 0.7180 -0.2371 Bcc 0.0070 3.761 1.342 1.254 -0.6302 -0.3445 0.6958 Baa -0.0024 -1.288 -0.460 -0.430 0.0312 0.5291 0.8480 4 H(1) Bbb -0.0021 -1.138 -0.406 -0.380 -0.5104 0.7378 -0.4417 Bcc 0.0045 2.426 0.866 0.809 0.8593 0.4191 -0.2931 Baa -0.0068 -0.911 -0.325 -0.304 -0.0826 0.2998 0.9504 5 C(13) Bbb -0.0040 -0.543 -0.194 -0.181 0.7834 -0.5699 0.2479 Bcc 0.0108 1.453 0.519 0.485 0.6160 0.7651 -0.1878 Baa -0.0400 -5.371 -1.917 -1.792 0.7730 0.0482 0.6326 6 C(13) Bbb -0.0364 -4.881 -1.742 -1.628 -0.3936 0.8185 0.4186 Bcc 0.0764 10.252 3.658 3.420 -0.4976 -0.5725 0.6516 Baa -0.0065 -3.462 -1.235 -1.155 0.5977 0.1087 0.7944 7 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.7991 -0.1611 -0.5792 Bcc 0.0096 5.128 1.830 1.710 0.0650 0.9809 -0.1831 Baa -0.0075 -3.989 -1.423 -1.330 0.9318 -0.3433 0.1179 8 H(1) Bbb -0.0045 -2.420 -0.863 -0.807 0.2316 0.8122 0.5354 Bcc 0.0120 6.408 2.287 2.138 -0.2796 -0.4716 0.8363 Baa -0.0332 -4.453 -1.589 -1.485 0.1597 -0.1322 0.9783 9 C(13) Bbb 0.0125 1.675 0.598 0.559 0.4017 0.9139 0.0580 Bcc 0.0207 2.778 0.991 0.927 0.9018 -0.3837 -0.1990 Baa -0.0100 -5.315 -1.896 -1.773 -0.1910 -0.6067 0.7716 10 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 0.9742 -0.2135 0.0733 Bcc 0.0152 8.126 2.900 2.711 0.1203 0.7657 0.6318 Baa -0.0337 -4.522 -1.613 -1.508 -0.1540 0.2604 0.9531 11 C(13) Bbb -0.0327 -4.390 -1.567 -1.464 0.7499 0.6589 -0.0588 Bcc 0.0664 8.912 3.180 2.973 -0.6434 0.7057 -0.2968 Baa -0.0059 -3.139 -1.120 -1.047 -0.4049 -0.1380 0.9039 12 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 0.9042 0.0865 0.4183 Bcc 0.0080 4.273 1.525 1.425 -0.1359 0.9866 0.0898 Baa -0.0091 -4.834 -1.725 -1.612 0.2671 0.2338 0.9349 13 H(1) Bbb -0.0040 -2.141 -0.764 -0.714 0.4232 0.8431 -0.3318 Bcc 0.0131 6.975 2.489 2.326 0.8658 -0.4843 -0.1262 Baa -0.0072 -3.858 -1.377 -1.287 0.8514 0.4512 -0.2673 14 H(1) Bbb -0.0038 -2.013 -0.718 -0.671 -0.1523 0.7005 0.6972 Bcc 0.0110 5.871 2.095 1.958 0.5019 -0.5529 0.6651 Baa -0.0035 -0.469 -0.167 -0.156 -0.5262 0.0977 0.8447 15 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.5854 0.6789 -0.4432 Bcc 0.0048 0.646 0.230 0.215 0.6168 0.7277 0.3000 Baa -0.0030 -1.590 -0.567 -0.530 -0.4133 -0.3509 0.8403 16 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 0.8404 -0.5023 0.2036 Bcc 0.0049 2.600 0.928 0.867 0.3506 0.7903 0.5025 Baa -0.0019 -0.990 -0.353 -0.330 -0.2543 0.0513 0.9658 17 H(1) Bbb -0.0013 -0.685 -0.244 -0.229 0.8020 -0.5469 0.2403 Bcc 0.0031 1.675 0.598 0.559 0.5405 0.8356 0.0980 Baa -0.0025 -1.325 -0.473 -0.442 -0.2399 -0.2382 0.9411 18 H(1) Bbb -0.0017 -0.931 -0.332 -0.311 0.7268 -0.6868 0.0114 Bcc 0.0042 2.256 0.805 0.753 0.6436 0.6867 0.3379 Baa -0.2784 20.148 7.189 6.721 0.2096 0.5571 0.8036 19 O(17) Bbb -0.2270 16.425 5.861 5.479 0.2825 0.7523 -0.5952 Bcc 0.5054 -36.573 -13.050 -12.199 0.9361 -0.3518 -0.0003 Baa -0.7091 51.307 18.308 17.114 0.3947 0.7597 -0.5167 20 O(17) Bbb -0.6948 50.274 17.939 16.770 0.2227 0.4665 0.8560 Bcc 1.4038 -101.581 -36.247 -33.884 0.8914 -0.4529 0.0150 Baa -0.1071 -57.151 -20.393 -19.064 0.1632 0.4030 0.9005 21 H(1) Bbb -0.0794 -42.341 -15.108 -14.124 0.2492 0.8663 -0.4329 Bcc 0.1865 99.492 35.501 33.187 0.9546 -0.2951 -0.0410 Baa -1.2773 92.425 32.979 30.830 -0.0905 0.7054 -0.7030 22 O(17) Bbb -1.2606 91.218 32.549 30.427 0.2740 0.6963 0.6634 Bcc 2.5379 -183.643 -65.528 -61.257 0.9575 -0.1326 -0.2563 --------------------------------------------------------------------------------- 1\1\GINC-NODE144\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M004\\0,2\C,-2.1285524406,-0.1977851984,1.1351803766\H,-2.1572257942, -1.099073292,1.7489023174\H,-1.8773466219,0.6471957764,1.7737465279\H, -3.1180960645,-0.035789456,0.7086493358\C,-1.0922858006,-0.3520092225, 0.0356817189\C,0.2953217834,-0.6639648088,0.6157417521\H,0.3690861008, -1.7449824843,0.7418786656\H,0.4136199673,-0.2064690702,1.5981942291\C ,1.4900451577,-0.2058908882,-0.2485000274\H,1.2933154518,-0.4515400541 ,-1.299024334\C,2.773108744,-0.8980675737,0.2041761885\H,2.6962965945, -1.9691277929,0.0148436663\H,3.6287746278,-0.5091032738,-0.3448630385\ H,2.9366818961,-0.7320802216,1.2686115118\C,-1.5173261961,-1.388285460 9,-0.9934062621\H,-0.749879697,-1.5277886116,-1.7542431497\H,-1.697522 3591,-2.3427317289,-0.5001310977\H,-2.4371796913,-1.0750560568,-1.4856 508826\O,-1.0234993232,0.8631058259,-0.7529730385\O,-0.5041531963,1.88 83090971,0.0055195605\H,0.5552718033,1.7938172616,-0.1687658785\O,1.68 6257058,1.1637762336,-0.1032921415\\Version=EM64L-G09RevD.01\State=2-A \HF=-462.0057529\S2=0.757893\S2-1=0.\S2A=0.750033\RMSD=7.203e-09\RMSF= 5.340e-06\Dipole=-0.0380402,-1.3782215,0.2368785\Quadrupole=1.1844607, -1.5207983,0.3363377,-0.2442497,-0.7871498,0.586772\PG=C01 [X(C6H13O3) ]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 11 days 14 hours 46 minutes 55.4 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 02:17:26 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mha-16ooh-ts04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.1285524406,-0.1977851984,1.1351803766 H,0,-2.1572257942,-1.099073292,1.7489023174 H,0,-1.8773466219,0.6471957764,1.7737465279 H,0,-3.1180960645,-0.035789456,0.7086493358 C,0,-1.0922858006,-0.3520092225,0.0356817189 C,0,0.2953217834,-0.6639648088,0.6157417521 H,0,0.3690861008,-1.7449824843,0.7418786656 H,0,0.4136199673,-0.2064690702,1.5981942291 C,0,1.4900451577,-0.2058908882,-0.2485000274 H,0,1.2933154518,-0.4515400541,-1.299024334 C,0,2.773108744,-0.8980675737,0.2041761885 H,0,2.6962965945,-1.9691277929,0.0148436663 H,0,3.6287746278,-0.5091032738,-0.3448630385 H,0,2.9366818961,-0.7320802216,1.2686115118 C,0,-1.5173261961,-1.3882854609,-0.9934062621 H,0,-0.749879697,-1.5277886116,-1.7542431497 H,0,-1.6975223591,-2.3427317289,-0.5001310977 H,0,-2.4371796913,-1.0750560568,-1.4856508826 O,0,-1.0234993232,0.8631058259,-0.7529730385 O,0,-0.5041531963,1.8883090971,0.0055195605 H,0,0.5552718033,1.7938172616,-0.1687658785 O,0,1.686257058,1.1637762336,-0.1032921415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.536 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.521 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4502 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5441 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5265 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3912 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.377 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.0778 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5065 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6149 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9599 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8929 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2469 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5697 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3237 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.6123 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.9363 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.6899 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.432 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.484 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8198 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 110.6787 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.3015 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.7175 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8421 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.2145 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3246 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4783 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 110.0459 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.4679 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 110.231 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.272 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.5543 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4329 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2906 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.59 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.2585 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6799 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.2737 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.6806 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.231 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6932 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4236 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4739 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.0084 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 102.4967 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -56.7027 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.8461 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.1351 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.8945 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.5567 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.5379 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -176.638 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -51.0892 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.9296 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 86.883 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -30.6979 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -152.5901 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -38.6227 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -156.2036 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 81.9042 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -151.3911 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 91.028 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -30.8643 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -177.3803 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -57.0797 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 62.2921 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.0342 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.2664 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.3618 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.0159 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.6835 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.3117 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 67.8034 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -54.7537 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -173.4068 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -43.4104 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -163.9387 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 77.7904 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 77.1043 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -43.424 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -161.6949 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -167.1473 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 72.3244 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -45.9465 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 65.5181 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -174.9213 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -54.7798 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -54.9245 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 64.6361 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -175.2223 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -174.5287 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -54.9681 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 65.1734 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) 89.192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128552 -0.197785 1.135180 2 1 0 -2.157226 -1.099073 1.748902 3 1 0 -1.877347 0.647196 1.773747 4 1 0 -3.118096 -0.035789 0.708649 5 6 0 -1.092286 -0.352009 0.035682 6 6 0 0.295322 -0.663965 0.615742 7 1 0 0.369086 -1.744982 0.741879 8 1 0 0.413620 -0.206469 1.598194 9 6 0 1.490045 -0.205891 -0.248500 10 1 0 1.293315 -0.451540 -1.299024 11 6 0 2.773109 -0.898068 0.204176 12 1 0 2.696297 -1.969128 0.014844 13 1 0 3.628775 -0.509103 -0.344863 14 1 0 2.936682 -0.732080 1.268612 15 6 0 -1.517326 -1.388285 -0.993406 16 1 0 -0.749880 -1.527789 -1.754243 17 1 0 -1.697522 -2.342732 -0.500131 18 1 0 -2.437180 -1.075056 -1.485651 19 8 0 -1.023499 0.863106 -0.752973 20 8 0 -0.504153 1.888309 0.005520 21 1 0 0.555272 1.793817 -0.168766 22 8 0 1.686257 1.163776 -0.103292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090778 0.000000 3 H 1.088515 1.768730 0.000000 4 H 1.089664 1.770867 1.772106 0.000000 5 C 1.518727 2.151122 2.153044 2.157959 0.000000 6 C 2.522361 2.736487 2.789374 3.471982 1.535982 7 H 2.964238 2.795272 3.440019 3.883669 2.138854 8 H 2.584008 2.725565 2.451141 3.646017 2.174944 9 C 3.874130 4.253231 4.019523 4.709568 2.602027 10 H 4.207009 4.649236 4.549971 4.864582 2.735405 11 C 5.038199 5.170569 5.145690 5.975308 3.907409 12 H 5.260416 5.226914 5.554917 6.166549 4.119328 13 H 5.952669 6.181401 6.011897 6.845011 4.738977 14 H 5.095083 5.129645 5.033134 6.120352 4.230502 15 C 2.514313 2.830790 3.453974 2.699760 1.521036 16 H 3.466759 3.799533 4.295166 3.728317 2.168762 17 H 2.731451 2.610779 3.760655 2.966675 2.148577 18 H 2.780937 3.246735 3.728704 2.521641 2.155456 19 O 2.431410 3.375628 2.675815 2.707709 1.450246 20 O 2.875169 3.833600 2.559814 3.321031 2.316427 21 H 3.587432 4.404987 3.317488 4.196540 2.713082 22 O 4.235615 4.829438 4.060714 5.017969 3.168157 6 7 8 9 10 6 C 0.000000 7 H 1.090849 0.000000 8 H 1.090188 1.761330 0.000000 9 C 1.544056 2.146206 2.137515 0.000000 10 H 2.169665 2.586982 3.037729 1.096653 0.000000 11 C 2.522621 2.604940 2.826443 1.526524 2.156105 12 H 2.798072 2.448414 3.290073 2.152533 2.449016 13 H 3.472557 3.651571 3.768856 2.162264 2.523511 14 H 2.721702 2.809976 2.598217 2.161310 3.061390 15 C 2.529761 2.587856 3.441168 3.316206 2.978355 16 H 2.730470 2.744063 3.786615 3.005319 2.353759 17 H 2.834583 2.484102 3.663811 3.845776 3.627664 18 H 3.471514 3.644971 4.288543 4.208216 3.786845 19 O 2.438158 3.313005 2.955891 2.777616 2.719209 20 O 2.743289 3.808619 2.786937 2.902934 3.226085 21 H 2.593013 3.658831 2.672706 2.208844 2.619890 22 O 2.406730 3.303049 2.528287 1.391249 2.047785 11 12 13 14 15 11 C 0.000000 12 H 1.090375 0.000000 13 H 1.088532 1.769343 0.000000 14 H 1.089647 1.777640 1.769749 0.000000 15 C 4.481333 4.371334 5.260791 5.038404 0.000000 16 H 4.079633 3.898792 4.711336 4.833378 1.089637 17 H 4.750752 4.439642 5.635223 5.215218 1.089385 18 H 5.480324 5.422493 6.198185 6.048304 1.089288 19 O 4.293262 4.737929 4.867562 4.723818 2.317420 20 O 4.306252 5.012263 4.790767 4.505684 3.572176 21 H 3.507724 4.333296 3.844590 3.757303 3.886061 22 O 2.350954 3.293816 2.574929 2.653291 4.191452 16 17 18 19 20 16 H 0.000000 17 H 1.770581 0.000000 18 H 1.767510 1.767864 0.000000 19 O 2.606489 3.285670 2.508342 0.000000 20 O 3.850567 4.425101 3.839494 1.376980 0.000000 21 H 3.905154 4.721856 4.349642 1.923549 1.077815 22 O 3.988098 4.889074 4.891423 2.802725 2.309694 21 22 21 H 0.000000 22 O 1.296289 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132743 -0.195818 1.128580 2 1 0 -2.162738 -1.096422 1.743243 3 1 0 -1.884270 0.650088 1.766991 4 1 0 -3.121009 -0.035070 0.698629 5 6 0 -1.092768 -0.350513 0.032655 6 6 0 0.293172 -0.660740 0.617609 7 1 0 0.367346 -1.741555 0.745231 8 1 0 0.407907 -0.202025 1.599915 9 6 0 1.490367 -0.202746 -0.243248 10 1 0 1.297262 -0.449753 -1.294127 11 6 0 2.772470 -0.893421 0.214419 12 1 0 2.697092 -1.964756 0.026070 13 1 0 3.629631 -0.504433 -0.332267 14 1 0 2.932433 -0.726085 1.279192 15 6 0 -1.513650 -1.388296 -0.996623 16 1 0 -0.743613 -1.528087 -1.754785 17 1 0 -1.694733 -2.342312 -0.502841 18 1 0 -2.432127 -1.076336 -1.492234 19 8 0 -1.022326 0.863747 -0.757170 20 8 0 -0.506245 1.890218 0.001836 21 1 0 0.553816 1.796337 -0.168875 22 8 0 1.685060 1.167237 -0.098977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3638650 1.2544313 1.0224482 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5285064377 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.5138753989 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.005752878 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.98246339D+02 **** Warning!!: The largest beta MO coefficient is 0.96190335D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D+02 4.70D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.89D+01 3.32D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 1.81D+00 2.25D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 3.04D-02 2.31D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 3.52D-04 1.89D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 3.66D-06 1.29D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 3.46D-08 1.14D-05. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 3.21D-10 1.03D-06. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.15D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.47D-14 1.12D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.60D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 516 with 69 vectors. Isotropic polarizability for W= 0.000000 101.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32882 -19.31973 -19.28727 -10.36095 -10.35120 Alpha occ. eigenvalues -- -10.30153 -10.28871 -10.28811 -10.28029 -1.26383 Alpha occ. eigenvalues -- -1.13567 -1.01504 -0.89855 -0.86834 -0.80470 Alpha occ. eigenvalues -- -0.80236 -0.70540 -0.67129 -0.63928 -0.60524 Alpha occ. eigenvalues -- -0.58245 -0.55739 -0.54811 -0.52982 -0.51573 Alpha occ. eigenvalues -- -0.49952 -0.48870 -0.48356 -0.47560 -0.47184 Alpha occ. eigenvalues -- -0.46002 -0.45702 -0.42883 -0.39675 -0.38840 Alpha occ. eigenvalues -- -0.36874 -0.35813 Alpha virt. eigenvalues -- 0.02702 0.03441 0.03578 0.04248 0.05219 Alpha virt. eigenvalues -- 0.05358 0.05632 0.06233 0.06524 0.07385 Alpha virt. eigenvalues -- 0.07853 0.08026 0.08941 0.10397 0.10789 Alpha virt. eigenvalues -- 0.11251 0.11616 0.11753 0.12188 0.12619 Alpha virt. eigenvalues -- 0.12875 0.13460 0.13886 0.14118 0.14320 Alpha virt. eigenvalues -- 0.14458 0.14886 0.15456 0.16408 0.16551 Alpha virt. eigenvalues -- 0.16710 0.17144 0.18279 0.18516 0.18770 Alpha virt. eigenvalues -- 0.19843 0.19897 0.20634 0.21517 0.21940 Alpha virt. eigenvalues -- 0.22453 0.22725 0.23457 0.23982 0.24167 Alpha virt. eigenvalues -- 0.24503 0.24987 0.25399 0.26081 0.26866 Alpha virt. eigenvalues -- 0.27062 0.27409 0.27559 0.27839 0.29084 Alpha virt. eigenvalues -- 0.29221 0.29946 0.30056 0.30549 0.31263 Alpha virt. eigenvalues -- 0.32102 0.32759 0.32862 0.33580 0.34059 Alpha virt. eigenvalues -- 0.34539 0.35243 0.35397 0.35801 0.36165 Alpha virt. eigenvalues -- 0.36517 0.36635 0.37230 0.37324 0.38317 Alpha virt. eigenvalues -- 0.38570 0.38890 0.39213 0.39556 0.39814 Alpha virt. eigenvalues -- 0.40564 0.40963 0.41347 0.41607 0.42722 Alpha virt. eigenvalues -- 0.42849 0.43220 0.43449 0.43960 0.44434 Alpha virt. eigenvalues -- 0.44759 0.45366 0.45391 0.45798 0.46611 Alpha virt. eigenvalues -- 0.46843 0.47987 0.48697 0.48842 0.49107 Alpha virt. eigenvalues -- 0.49289 0.50115 0.50426 0.50938 0.51205 Alpha virt. eigenvalues -- 0.51398 0.52014 0.52420 0.52537 0.53435 Alpha virt. eigenvalues -- 0.54074 0.54669 0.55360 0.55733 0.56161 Alpha virt. eigenvalues -- 0.56596 0.57417 0.58096 0.58434 0.58831 Alpha virt. eigenvalues -- 0.59168 0.60341 0.60744 0.61172 0.61563 Alpha virt. eigenvalues -- 0.62099 0.62366 0.63291 0.63505 0.64053 Alpha virt. eigenvalues -- 0.65015 0.65270 0.65885 0.66971 0.68611 Alpha virt. eigenvalues -- 0.68849 0.69689 0.70147 0.71002 0.71430 Alpha virt. eigenvalues -- 0.72363 0.73105 0.74151 0.74358 0.74693 Alpha virt. eigenvalues -- 0.75981 0.76538 0.77347 0.77832 0.78366 Alpha virt. eigenvalues -- 0.78717 0.79351 0.80154 0.80726 0.81099 Alpha virt. eigenvalues -- 0.81346 0.81448 0.82519 0.84041 0.84324 Alpha virt. eigenvalues -- 0.84587 0.85289 0.85944 0.86546 0.87154 Alpha virt. eigenvalues -- 0.87396 0.88372 0.88720 0.89070 0.89844 Alpha virt. eigenvalues -- 0.90181 0.90976 0.91457 0.92032 0.92584 Alpha virt. eigenvalues -- 0.93077 0.94074 0.94288 0.94947 0.95338 Alpha virt. eigenvalues -- 0.96140 0.97080 0.97279 0.97869 0.99189 Alpha virt. eigenvalues -- 0.99608 1.00247 1.00893 1.01038 1.01787 Alpha virt. eigenvalues -- 1.02618 1.03041 1.03415 1.03806 1.05337 Alpha virt. eigenvalues -- 1.05928 1.06268 1.06872 1.07060 1.07195 Alpha virt. eigenvalues -- 1.08522 1.08850 1.09953 1.10612 1.11147 Alpha virt. eigenvalues -- 1.12009 1.12845 1.13325 1.13631 1.14385 Alpha virt. eigenvalues -- 1.15336 1.15467 1.17254 1.17821 1.18011 Alpha virt. eigenvalues -- 1.18828 1.19912 1.20669 1.20947 1.21682 Alpha virt. eigenvalues -- 1.22071 1.22911 1.23484 1.24272 1.25174 Alpha virt. eigenvalues -- 1.26044 1.26820 1.27113 1.27951 1.28508 Alpha virt. eigenvalues -- 1.28742 1.30296 1.31534 1.31924 1.32099 Alpha virt. eigenvalues -- 1.32709 1.33200 1.35540 1.35769 1.36852 Alpha virt. eigenvalues -- 1.37383 1.37968 1.39081 1.39421 1.40652 Alpha virt. eigenvalues -- 1.41016 1.41420 1.41756 1.42808 1.43197 Alpha virt. eigenvalues -- 1.44414 1.45000 1.45930 1.46173 1.47414 Alpha virt. eigenvalues -- 1.48041 1.48920 1.50276 1.50422 1.51558 Alpha virt. eigenvalues -- 1.51868 1.52190 1.53221 1.53551 1.54156 Alpha virt. eigenvalues -- 1.55099 1.55327 1.55830 1.56615 1.57354 Alpha virt. eigenvalues -- 1.57636 1.58507 1.59386 1.59764 1.60030 Alpha virt. eigenvalues -- 1.60704 1.60998 1.61545 1.62334 1.62488 Alpha virt. eigenvalues -- 1.63769 1.64210 1.64910 1.65676 1.66369 Alpha virt. eigenvalues -- 1.67424 1.67708 1.68429 1.69036 1.70177 Alpha virt. eigenvalues -- 1.71591 1.71843 1.72588 1.73060 1.73501 Alpha virt. eigenvalues -- 1.74528 1.75028 1.75786 1.76679 1.77759 Alpha virt. eigenvalues -- 1.77858 1.79467 1.79895 1.80609 1.81018 Alpha virt. eigenvalues -- 1.81866 1.82648 1.83143 1.83865 1.84705 Alpha virt. eigenvalues -- 1.85915 1.86729 1.87380 1.87803 1.89208 Alpha virt. eigenvalues -- 1.89947 1.90687 1.91610 1.93321 1.94111 Alpha virt. eigenvalues -- 1.94563 1.94932 1.96058 1.96973 1.98026 Alpha virt. eigenvalues -- 1.99171 2.00233 2.01292 2.01611 2.02646 Alpha virt. eigenvalues -- 2.02709 2.04739 2.06444 2.07263 2.07699 Alpha virt. eigenvalues -- 2.08468 2.08753 2.09541 2.10496 2.11779 Alpha virt. eigenvalues -- 2.12065 2.13938 2.14456 2.15134 2.15688 Alpha virt. eigenvalues -- 2.16508 2.18712 2.19244 2.19425 2.21161 Alpha virt. eigenvalues -- 2.21281 2.22414 2.23680 2.24143 2.25300 Alpha virt. eigenvalues -- 2.27062 2.29042 2.30246 2.31031 2.31682 Alpha virt. eigenvalues -- 2.34487 2.35060 2.36496 2.37100 2.39186 Alpha virt. eigenvalues -- 2.40009 2.40501 2.41714 2.44228 2.44560 Alpha virt. eigenvalues -- 2.45858 2.46266 2.48014 2.48597 2.50633 Alpha virt. eigenvalues -- 2.51650 2.54921 2.55335 2.57021 2.59022 Alpha virt. eigenvalues -- 2.60255 2.61677 2.63902 2.65074 2.68097 Alpha virt. eigenvalues -- 2.70387 2.71480 2.72814 2.76471 2.76678 Alpha virt. eigenvalues -- 2.80496 2.80705 2.84054 2.84499 2.85127 Alpha virt. eigenvalues -- 2.89114 2.91156 2.91761 2.92269 2.93493 Alpha virt. eigenvalues -- 2.95421 2.98104 3.00156 3.02260 3.05615 Alpha virt. eigenvalues -- 3.06384 3.09068 3.11311 3.13145 3.14301 Alpha virt. eigenvalues -- 3.15073 3.18485 3.20358 3.22113 3.23771 Alpha virt. eigenvalues -- 3.25200 3.25666 3.27387 3.29642 3.31558 Alpha virt. eigenvalues -- 3.33045 3.33466 3.34874 3.36782 3.37520 Alpha virt. eigenvalues -- 3.38164 3.39575 3.40647 3.41766 3.44292 Alpha virt. eigenvalues -- 3.44876 3.46210 3.47388 3.48605 3.48857 Alpha virt. eigenvalues -- 3.50155 3.51830 3.52331 3.53421 3.54201 Alpha virt. eigenvalues -- 3.54996 3.55991 3.57726 3.57974 3.59203 Alpha virt. eigenvalues -- 3.59336 3.60902 3.63082 3.63888 3.64345 Alpha virt. eigenvalues -- 3.65496 3.65848 3.67117 3.67914 3.69695 Alpha virt. eigenvalues -- 3.71221 3.71750 3.72555 3.74507 3.75187 Alpha virt. eigenvalues -- 3.76090 3.76553 3.77053 3.79105 3.79760 Alpha virt. eigenvalues -- 3.81858 3.82525 3.83525 3.84711 3.86577 Alpha virt. eigenvalues -- 3.87736 3.89124 3.89832 3.90601 3.92225 Alpha virt. eigenvalues -- 3.92429 3.94648 3.95736 3.97114 3.97681 Alpha virt. eigenvalues -- 3.99939 4.00178 4.01555 4.03178 4.03839 Alpha virt. eigenvalues -- 4.04949 4.06460 4.07348 4.07582 4.08209 Alpha virt. eigenvalues -- 4.09600 4.10456 4.10645 4.12064 4.13834 Alpha virt. eigenvalues -- 4.14564 4.15756 4.16890 4.18149 4.19903 Alpha virt. eigenvalues -- 4.20981 4.22139 4.22928 4.24979 4.26589 Alpha virt. eigenvalues -- 4.27338 4.28986 4.31627 4.32846 4.34565 Alpha virt. eigenvalues -- 4.35391 4.36444 4.37695 4.38545 4.40755 Alpha virt. eigenvalues -- 4.41621 4.43596 4.44673 4.46005 4.46398 Alpha virt. eigenvalues -- 4.49758 4.51537 4.52083 4.53564 4.55038 Alpha virt. eigenvalues -- 4.56397 4.58957 4.59775 4.60336 4.60447 Alpha virt. eigenvalues -- 4.61534 4.63002 4.63214 4.65574 4.67605 Alpha virt. eigenvalues -- 4.68412 4.69216 4.70159 4.70949 4.73266 Alpha virt. eigenvalues -- 4.74676 4.77244 4.77950 4.79851 4.81253 Alpha virt. eigenvalues -- 4.82543 4.85027 4.85286 4.85859 4.86796 Alpha virt. eigenvalues -- 4.90222 4.92197 4.92991 4.93925 4.95594 Alpha virt. eigenvalues -- 4.98519 5.00567 5.00870 5.01584 5.02909 Alpha virt. eigenvalues -- 5.03646 5.05066 5.05799 5.07513 5.09274 Alpha virt. eigenvalues -- 5.10120 5.11071 5.12569 5.14810 5.16179 Alpha virt. eigenvalues -- 5.17504 5.19818 5.20966 5.22797 5.23556 Alpha virt. eigenvalues -- 5.24053 5.26301 5.26536 5.28162 5.29859 Alpha virt. eigenvalues -- 5.30570 5.31491 5.32595 5.37510 5.38991 Alpha virt. eigenvalues -- 5.40418 5.41242 5.44309 5.45212 5.47587 Alpha virt. eigenvalues -- 5.49149 5.50680 5.51446 5.52525 5.53922 Alpha virt. eigenvalues -- 5.58087 5.59837 5.61600 5.64700 5.67750 Alpha virt. eigenvalues -- 5.68977 5.72975 5.78390 5.80173 5.82675 Alpha virt. eigenvalues -- 5.85434 5.86816 5.88197 5.89201 5.91907 Alpha virt. eigenvalues -- 5.92601 5.94703 5.96637 5.97679 6.00020 Alpha virt. eigenvalues -- 6.01098 6.04903 6.08376 6.11143 6.13434 Alpha virt. eigenvalues -- 6.16295 6.27975 6.32833 6.37624 6.42908 Alpha virt. eigenvalues -- 6.45445 6.48723 6.53491 6.53701 6.56053 Alpha virt. eigenvalues -- 6.58726 6.59865 6.62394 6.63592 6.66903 Alpha virt. eigenvalues -- 6.69303 6.69661 6.75585 6.76117 6.78985 Alpha virt. eigenvalues -- 6.80736 6.83386 6.85384 6.88300 7.01396 Alpha virt. eigenvalues -- 7.02198 7.02417 7.04977 7.09228 7.11637 Alpha virt. eigenvalues -- 7.12946 7.18985 7.19957 7.23523 7.31522 Alpha virt. eigenvalues -- 7.37570 7.46624 7.50167 7.53121 7.55072 Alpha virt. eigenvalues -- 7.67856 7.82576 7.85176 8.02956 8.14985 Alpha virt. eigenvalues -- 8.49312 8.61574 15.11016 15.37244 15.87830 Alpha virt. eigenvalues -- 17.64942 17.91523 18.17675 18.26532 18.69574 Alpha virt. eigenvalues -- 19.60102 Beta occ. eigenvalues -- -19.32632 -19.31203 -19.27300 -10.36103 -10.35152 Beta occ. eigenvalues -- -10.30053 -10.28812 -10.28796 -10.28029 -1.25178 Beta occ. eigenvalues -- -1.09939 -1.00302 -0.89065 -0.86216 -0.80441 Beta occ. eigenvalues -- -0.79927 -0.69865 -0.66431 -0.62083 -0.60158 Beta occ. eigenvalues -- -0.57440 -0.54918 -0.53600 -0.52587 -0.50065 Beta occ. eigenvalues -- -0.49278 -0.48410 -0.48048 -0.47032 -0.46141 Beta occ. eigenvalues -- -0.45752 -0.43481 -0.42636 -0.37781 -0.36174 Beta occ. eigenvalues -- -0.34444 Beta virt. eigenvalues -- -0.09845 0.02705 0.03459 0.03573 0.04252 Beta virt. eigenvalues -- 0.05211 0.05359 0.05646 0.06237 0.06507 Beta virt. eigenvalues -- 0.07384 0.07843 0.08030 0.08947 0.10431 Beta virt. eigenvalues -- 0.10820 0.11261 0.11637 0.11792 0.12354 Beta virt. eigenvalues -- 0.12645 0.12886 0.13509 0.13916 0.14145 Beta virt. eigenvalues -- 0.14372 0.14550 0.14896 0.15593 0.16516 Beta virt. eigenvalues -- 0.16570 0.16730 0.17213 0.18303 0.18568 Beta virt. eigenvalues -- 0.18820 0.19872 0.19920 0.20704 0.21624 Beta virt. eigenvalues -- 0.21986 0.22511 0.22854 0.23510 0.24050 Beta virt. eigenvalues -- 0.24223 0.24542 0.25060 0.25466 0.26118 Beta virt. eigenvalues -- 0.26936 0.27128 0.27438 0.27659 0.27885 Beta virt. eigenvalues -- 0.29103 0.29283 0.29996 0.30132 0.30692 Beta virt. eigenvalues -- 0.31315 0.32184 0.32818 0.32898 0.33632 Beta virt. eigenvalues -- 0.34146 0.34571 0.35258 0.35449 0.35860 Beta virt. eigenvalues -- 0.36260 0.36582 0.36702 0.37293 0.37372 Beta virt. eigenvalues -- 0.38504 0.38593 0.38933 0.39236 0.39659 Beta virt. eigenvalues -- 0.39833 0.40740 0.41041 0.41442 0.41812 Beta virt. eigenvalues -- 0.42774 0.43065 0.43310 0.43508 0.44035 Beta virt. eigenvalues -- 0.44464 0.44817 0.45456 0.45551 0.45902 Beta virt. eigenvalues -- 0.46652 0.46903 0.48037 0.48742 0.48883 Beta virt. eigenvalues -- 0.49191 0.49462 0.50202 0.50551 0.50955 Beta virt. eigenvalues -- 0.51423 0.51721 0.52050 0.52512 0.52583 Beta virt. eigenvalues -- 0.53469 0.54102 0.54760 0.55401 0.55770 Beta virt. eigenvalues -- 0.56261 0.56691 0.57641 0.58161 0.58479 Beta virt. eigenvalues -- 0.58906 0.59268 0.60359 0.60820 0.61216 Beta virt. eigenvalues -- 0.61641 0.62265 0.62417 0.63356 0.63578 Beta virt. eigenvalues -- 0.64143 0.65100 0.65394 0.65941 0.67059 Beta virt. eigenvalues -- 0.68656 0.68916 0.69858 0.70183 0.71081 Beta virt. eigenvalues -- 0.71485 0.72399 0.73189 0.74179 0.74462 Beta virt. eigenvalues -- 0.74734 0.76031 0.76764 0.77440 0.77870 Beta virt. eigenvalues -- 0.78404 0.78746 0.79394 0.80188 0.80791 Beta virt. eigenvalues -- 0.81162 0.81392 0.81495 0.82547 0.84082 Beta virt. eigenvalues -- 0.84373 0.84658 0.85337 0.86004 0.86569 Beta virt. eigenvalues -- 0.87249 0.87437 0.88399 0.88753 0.89101 Beta virt. eigenvalues -- 0.89863 0.90216 0.91011 0.91529 0.92075 Beta virt. eigenvalues -- 0.92623 0.93193 0.94183 0.94358 0.95003 Beta virt. eigenvalues -- 0.95389 0.96206 0.97253 0.97351 0.97998 Beta virt. eigenvalues -- 0.99235 0.99707 1.00304 1.00957 1.01135 Beta virt. eigenvalues -- 1.01921 1.02698 1.03164 1.03580 1.03863 Beta virt. eigenvalues -- 1.05403 1.06000 1.06298 1.06980 1.07106 Beta virt. eigenvalues -- 1.07257 1.08574 1.08879 1.09978 1.10664 Beta virt. eigenvalues -- 1.11169 1.12080 1.12902 1.13355 1.13678 Beta virt. eigenvalues -- 1.14429 1.15436 1.15531 1.17358 1.17852 Beta virt. eigenvalues -- 1.18100 1.18930 1.20009 1.20722 1.21001 Beta virt. eigenvalues -- 1.21714 1.22153 1.22991 1.23623 1.24338 Beta virt. eigenvalues -- 1.25260 1.26257 1.26890 1.27135 1.27985 Beta virt. eigenvalues -- 1.28608 1.28768 1.30401 1.31578 1.31984 Beta virt. eigenvalues -- 1.32187 1.32815 1.33253 1.35580 1.35828 Beta virt. eigenvalues -- 1.36954 1.37545 1.38009 1.39142 1.39578 Beta virt. eigenvalues -- 1.40734 1.41076 1.41494 1.41867 1.42851 Beta virt. eigenvalues -- 1.43269 1.44484 1.45078 1.45990 1.46262 Beta virt. eigenvalues -- 1.47519 1.48117 1.48969 1.50314 1.50535 Beta virt. eigenvalues -- 1.51649 1.52010 1.52265 1.53360 1.53607 Beta virt. eigenvalues -- 1.54227 1.55144 1.55406 1.55884 1.56703 Beta virt. eigenvalues -- 1.57390 1.57684 1.58594 1.59441 1.59805 Beta virt. eigenvalues -- 1.60110 1.60766 1.61059 1.61627 1.62353 Beta virt. eigenvalues -- 1.62539 1.63814 1.64281 1.64960 1.65714 Beta virt. eigenvalues -- 1.66437 1.67480 1.67782 1.68534 1.69121 Beta virt. eigenvalues -- 1.70214 1.71621 1.71924 1.72655 1.73116 Beta virt. eigenvalues -- 1.73592 1.74646 1.75131 1.75850 1.76781 Beta virt. eigenvalues -- 1.77826 1.77918 1.79531 1.79997 1.80779 Beta virt. eigenvalues -- 1.81089 1.82038 1.82810 1.83255 1.83970 Beta virt. eigenvalues -- 1.84847 1.85962 1.86868 1.87493 1.87962 Beta virt. eigenvalues -- 1.89322 1.90175 1.90788 1.91694 1.93441 Beta virt. eigenvalues -- 1.94297 1.94699 1.95090 1.96234 1.97064 Beta virt. eigenvalues -- 1.98195 1.99318 2.00417 2.01341 2.01749 Beta virt. eigenvalues -- 2.02733 2.02984 2.04830 2.06559 2.07372 Beta virt. eigenvalues -- 2.07877 2.08574 2.08868 2.09795 2.10559 Beta virt. eigenvalues -- 2.11893 2.12184 2.14083 2.14590 2.15235 Beta virt. eigenvalues -- 2.15819 2.16570 2.18957 2.19374 2.19620 Beta virt. eigenvalues -- 2.21242 2.21651 2.22533 2.23815 2.24342 Beta virt. eigenvalues -- 2.25454 2.27170 2.29178 2.30615 2.31174 Beta virt. eigenvalues -- 2.31955 2.34807 2.35339 2.36790 2.37316 Beta virt. eigenvalues -- 2.39461 2.40200 2.40676 2.41926 2.44455 Beta virt. eigenvalues -- 2.44749 2.46078 2.46593 2.48225 2.49057 Beta virt. eigenvalues -- 2.50839 2.51909 2.55337 2.55744 2.57453 Beta virt. eigenvalues -- 2.59336 2.60677 2.62062 2.64300 2.65307 Beta virt. eigenvalues -- 2.68355 2.70990 2.71902 2.73190 2.76912 Beta virt. eigenvalues -- 2.77023 2.80844 2.81186 2.84608 2.84934 Beta virt. eigenvalues -- 2.85422 2.89512 2.91859 2.92222 2.92834 Beta virt. eigenvalues -- 2.93876 2.95777 2.98480 3.00669 3.02530 Beta virt. eigenvalues -- 3.05911 3.06679 3.09267 3.11638 3.13597 Beta virt. eigenvalues -- 3.14554 3.15233 3.18827 3.20514 3.22211 Beta virt. eigenvalues -- 3.23981 3.25590 3.25848 3.27591 3.29759 Beta virt. eigenvalues -- 3.31736 3.33239 3.33630 3.35195 3.36947 Beta virt. eigenvalues -- 3.37598 3.38320 3.39667 3.40784 3.42058 Beta virt. eigenvalues -- 3.44463 3.45056 3.46266 3.47477 3.48726 Beta virt. eigenvalues -- 3.48975 3.50254 3.51931 3.52416 3.53532 Beta virt. eigenvalues -- 3.54311 3.55111 3.56156 3.57852 3.58060 Beta virt. eigenvalues -- 3.59298 3.59461 3.61021 3.63238 3.64025 Beta virt. eigenvalues -- 3.64470 3.65609 3.66013 3.67261 3.67978 Beta virt. eigenvalues -- 3.69793 3.71352 3.71867 3.72646 3.74605 Beta virt. eigenvalues -- 3.75284 3.76156 3.76624 3.77171 3.79177 Beta virt. eigenvalues -- 3.79814 3.81953 3.82632 3.83623 3.84821 Beta virt. eigenvalues -- 3.86660 3.87818 3.89197 3.89941 3.90766 Beta virt. eigenvalues -- 3.92276 3.92485 3.94741 3.95831 3.97168 Beta virt. eigenvalues -- 3.97781 4.00018 4.00303 4.01640 4.03231 Beta virt. eigenvalues -- 4.03889 4.05023 4.06591 4.07385 4.07619 Beta virt. eigenvalues -- 4.08306 4.09668 4.10502 4.10717 4.12195 Beta virt. eigenvalues -- 4.13882 4.14534 4.15814 4.16922 4.18359 Beta virt. eigenvalues -- 4.20005 4.21112 4.22209 4.23024 4.25111 Beta virt. eigenvalues -- 4.26687 4.27534 4.29172 4.31833 4.32979 Beta virt. eigenvalues -- 4.34859 4.35429 4.36592 4.37914 4.38694 Beta virt. eigenvalues -- 4.40986 4.41959 4.43652 4.44717 4.46156 Beta virt. eigenvalues -- 4.46482 4.49701 4.51592 4.52225 4.53629 Beta virt. eigenvalues -- 4.55059 4.56448 4.59023 4.59863 4.60489 Beta virt. eigenvalues -- 4.60625 4.61571 4.63089 4.63296 4.65625 Beta virt. eigenvalues -- 4.67678 4.68744 4.69276 4.70370 4.71129 Beta virt. eigenvalues -- 4.73466 4.74776 4.77429 4.78058 4.79934 Beta virt. eigenvalues -- 4.81411 4.82812 4.85237 4.85606 4.85963 Beta virt. eigenvalues -- 4.86951 4.90489 4.92308 4.93275 4.94290 Beta virt. eigenvalues -- 4.95693 4.98604 5.00703 5.00991 5.01722 Beta virt. eigenvalues -- 5.02961 5.03754 5.05166 5.05876 5.07646 Beta virt. eigenvalues -- 5.09398 5.10220 5.11272 5.12646 5.14865 Beta virt. eigenvalues -- 5.16456 5.17572 5.19840 5.21102 5.22855 Beta virt. eigenvalues -- 5.23673 5.24302 5.26365 5.26592 5.28240 Beta virt. eigenvalues -- 5.30093 5.30654 5.31579 5.32673 5.37592 Beta virt. eigenvalues -- 5.39069 5.40495 5.41339 5.44418 5.45261 Beta virt. eigenvalues -- 5.47709 5.49221 5.50778 5.51563 5.52723 Beta virt. eigenvalues -- 5.54078 5.58179 5.59931 5.61691 5.64839 Beta virt. eigenvalues -- 5.67819 5.69247 5.73746 5.79298 5.80788 Beta virt. eigenvalues -- 5.82815 5.85684 5.86934 5.88298 5.89336 Beta virt. eigenvalues -- 5.91986 5.92865 5.94913 5.96787 5.97749 Beta virt. eigenvalues -- 6.00428 6.01519 6.04981 6.08677 6.11477 Beta virt. eigenvalues -- 6.13717 6.16814 6.28873 6.33644 6.38339 Beta virt. eigenvalues -- 6.43065 6.45915 6.49469 6.53829 6.54403 Beta virt. eigenvalues -- 6.56664 6.59045 6.61567 6.63255 6.64040 Beta virt. eigenvalues -- 6.67858 6.70429 6.71547 6.76535 6.76845 Beta virt. eigenvalues -- 6.80300 6.81714 6.84189 6.87195 6.90819 Beta virt. eigenvalues -- 7.02900 7.03796 7.04574 7.06464 7.10391 Beta virt. eigenvalues -- 7.14108 7.14471 7.20891 7.22410 7.25538 Beta virt. eigenvalues -- 7.33244 7.39159 7.48343 7.51331 7.54295 Beta virt. eigenvalues -- 7.58491 7.70001 7.83122 7.87521 8.03906 Beta virt. eigenvalues -- 8.18641 8.49794 8.63769 15.12206 15.38829 Beta virt. eigenvalues -- 15.88239 17.65013 17.91545 18.17714 18.26547 Beta virt. eigenvalues -- 18.69632 19.60173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.039922 0.405311 0.448229 0.432434 -0.755950 0.075432 2 H 0.405311 0.369829 0.000593 -0.007876 0.004788 -0.003611 3 H 0.448229 0.000593 0.394939 -0.011091 -0.065403 -0.071075 4 H 0.432434 -0.007876 -0.011091 0.391652 -0.043947 0.014211 5 C -0.755950 0.004788 -0.065403 -0.043947 6.822718 -0.520670 6 C 0.075432 -0.003611 -0.071075 0.014211 -0.520670 6.760681 7 H 0.022265 0.005555 -0.001752 0.001321 -0.103198 0.335966 8 H -0.097865 -0.010894 -0.023911 0.000954 0.008984 0.256699 9 C -0.042960 0.005587 0.005377 0.000186 0.024048 -0.157529 10 H -0.007154 0.001691 0.001078 -0.001069 0.057067 -0.107062 11 C 0.002150 -0.001576 0.000746 0.000731 -0.093717 0.107812 12 H -0.000724 -0.000377 -0.000216 0.000145 0.000670 0.007833 13 H 0.001689 0.000076 0.000153 -0.000018 -0.015419 0.015078 14 H 0.000448 -0.000158 0.000397 0.000097 0.005186 -0.012068 15 C -0.055328 -0.020302 0.016062 -0.018273 -0.551904 -0.136274 16 H 0.020449 -0.000545 0.001388 0.002221 -0.148844 -0.014471 17 H -0.026337 -0.004098 0.000986 -0.004614 0.008030 -0.015927 18 H -0.037970 -0.002653 -0.003787 -0.008489 -0.094565 0.013154 19 O 0.022096 -0.009088 0.004822 -0.007726 -0.542705 0.163161 20 O 0.024122 -0.003139 -0.003561 0.005770 -0.046457 -0.146756 21 H 0.005824 -0.001061 -0.000632 0.001456 -0.032591 0.007094 22 O 0.005317 -0.000264 -0.003942 0.000647 0.038374 0.174479 7 8 9 10 11 12 1 C 0.022265 -0.097865 -0.042960 -0.007154 0.002150 -0.000724 2 H 0.005555 -0.010894 0.005587 0.001691 -0.001576 -0.000377 3 H -0.001752 -0.023911 0.005377 0.001078 0.000746 -0.000216 4 H 0.001321 0.000954 0.000186 -0.001069 0.000731 0.000145 5 C -0.103198 0.008984 0.024048 0.057067 -0.093717 0.000670 6 C 0.335966 0.256699 -0.157529 -0.107062 0.107812 0.007833 7 H 0.425629 -0.064389 0.056127 -0.003181 0.004281 -0.008090 8 H -0.064389 0.603132 -0.078311 0.001228 -0.035835 0.002294 9 C 0.056127 -0.078311 5.775439 0.501688 -0.316545 -0.044058 10 H -0.003181 0.001228 0.501688 0.535858 -0.144740 -0.006833 11 C 0.004281 -0.035835 -0.316545 -0.144740 6.342960 0.415381 12 H -0.008090 0.002294 -0.044058 -0.006833 0.415381 0.368787 13 H 0.001934 -0.005231 -0.067084 -0.034624 0.442569 -0.002618 14 H 0.003470 -0.027434 0.004076 -0.011980 0.387378 -0.005206 15 C -0.044254 0.049211 -0.047240 -0.025674 0.019229 0.002650 16 H -0.005568 0.005789 -0.025403 -0.018865 0.010470 0.001468 17 H -0.015751 0.006701 0.010120 0.001746 -0.000579 0.000062 18 H 0.000593 0.002976 -0.002860 -0.000611 0.000204 0.000017 19 O 0.013593 -0.007168 0.057502 0.001383 0.007153 0.000545 20 O -0.002430 0.019808 0.055035 0.000967 0.005043 0.000055 21 H 0.004076 0.018506 0.041864 0.028639 -0.010991 -0.000519 22 O -0.003270 0.003230 -0.439029 -0.053266 0.037187 0.005018 13 14 15 16 17 18 1 C 0.001689 0.000448 -0.055328 0.020449 -0.026337 -0.037970 2 H 0.000076 -0.000158 -0.020302 -0.000545 -0.004098 -0.002653 3 H 0.000153 0.000397 0.016062 0.001388 0.000986 -0.003787 4 H -0.000018 0.000097 -0.018273 0.002221 -0.004614 -0.008489 5 C -0.015419 0.005186 -0.551904 -0.148844 0.008030 -0.094565 6 C 0.015078 -0.012068 -0.136274 -0.014471 -0.015927 0.013154 7 H 0.001934 0.003470 -0.044254 -0.005568 -0.015751 0.000593 8 H -0.005231 -0.027434 0.049211 0.005789 0.006701 0.002976 9 C -0.067084 0.004076 -0.047240 -0.025403 0.010120 -0.002860 10 H -0.034624 -0.011980 -0.025674 -0.018865 0.001746 -0.000611 11 C 0.442569 0.387378 0.019229 0.010470 -0.000579 0.000204 12 H -0.002618 -0.005206 0.002650 0.001468 0.000062 0.000017 13 H 0.373672 -0.000480 0.001048 0.001039 -0.000224 -0.000042 14 H -0.000480 0.402634 0.000287 0.000858 -0.000247 0.000037 15 C 0.001048 0.000287 6.707473 0.432810 0.428183 0.452568 16 H 0.001039 0.000858 0.432810 0.484062 -0.044211 -0.000019 17 H -0.000224 -0.000247 0.428183 -0.044211 0.384709 0.011086 18 H -0.000042 0.000037 0.452568 -0.000019 0.011086 0.375055 19 O 0.002614 0.000140 0.058984 0.034391 -0.007856 0.026872 20 O -0.001028 0.001395 0.020475 -0.000644 0.002926 -0.007422 21 H -0.006687 -0.003955 0.005581 -0.003349 0.000246 0.000753 22 O 0.023571 0.019561 -0.015609 -0.001528 -0.000904 -0.001170 19 20 21 22 1 C 0.022096 0.024122 0.005824 0.005317 2 H -0.009088 -0.003139 -0.001061 -0.000264 3 H 0.004822 -0.003561 -0.000632 -0.003942 4 H -0.007726 0.005770 0.001456 0.000647 5 C -0.542705 -0.046457 -0.032591 0.038374 6 C 0.163161 -0.146756 0.007094 0.174479 7 H 0.013593 -0.002430 0.004076 -0.003270 8 H -0.007168 0.019808 0.018506 0.003230 9 C 0.057502 0.055035 0.041864 -0.439029 10 H 0.001383 0.000967 0.028639 -0.053266 11 C 0.007153 0.005043 -0.010991 0.037187 12 H 0.000545 0.000055 -0.000519 0.005018 13 H 0.002614 -0.001028 -0.006687 0.023571 14 H 0.000140 0.001395 -0.003955 0.019561 15 C 0.058984 0.020475 0.005581 -0.015609 16 H 0.034391 -0.000644 -0.003349 -0.001528 17 H -0.007856 0.002926 0.000246 -0.000904 18 H 0.026872 -0.007422 0.000753 -0.001170 19 O 8.973753 -0.274119 0.007562 0.019838 20 O -0.274119 8.955221 0.088018 -0.212974 21 H 0.007562 0.088018 0.588752 -0.036761 22 O 0.019838 -0.212974 -0.036761 9.202940 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005903 0.001306 -0.001470 0.000657 0.003051 0.002602 2 H 0.001306 0.000025 -0.000568 -0.000236 -0.001290 0.000142 3 H -0.001470 -0.000568 0.005804 0.001165 -0.006359 -0.002919 4 H 0.000657 -0.000236 0.001165 0.000332 -0.001364 -0.001013 5 C 0.003051 -0.001290 -0.006359 -0.001364 0.026959 0.009256 6 C 0.002602 0.000142 -0.002919 -0.001013 0.009256 0.075533 7 H 0.002030 0.000730 0.003238 0.000062 -0.011037 -0.029885 8 H -0.003269 0.000261 -0.005955 -0.000454 0.010583 0.036696 9 C 0.002783 0.000466 0.004155 0.000134 -0.006019 -0.029833 10 H -0.000238 -0.000112 -0.000033 0.000134 -0.004343 0.004822 11 C -0.000134 -0.000012 -0.000044 -0.000051 -0.001335 -0.001220 12 H 0.000021 0.000011 -0.000151 0.000009 0.002195 0.002722 13 H 0.000033 -0.000005 0.000038 -0.000002 -0.000185 -0.001699 14 H 0.000025 0.000014 0.000204 -0.000014 -0.001148 -0.003928 15 C -0.000100 -0.000140 0.002294 0.000535 -0.015821 -0.007564 16 H 0.000215 0.000113 0.000264 -0.000194 -0.000613 -0.000543 17 H -0.000317 -0.000298 -0.000443 0.000301 0.002405 0.002610 18 H 0.000216 0.000112 0.000138 0.000009 -0.001448 0.000014 19 O -0.006683 0.000118 0.002086 0.000737 -0.006336 -0.001592 20 O 0.001184 -0.000308 -0.001425 0.000589 0.004363 -0.017981 21 H -0.000101 0.000236 0.000471 -0.000421 0.004270 0.004308 22 O -0.000651 0.000021 -0.002096 0.000006 0.001380 0.019167 7 8 9 10 11 12 1 C 0.002030 -0.003269 0.002783 -0.000238 -0.000134 0.000021 2 H 0.000730 0.000261 0.000466 -0.000112 -0.000012 0.000011 3 H 0.003238 -0.005955 0.004155 -0.000033 -0.000044 -0.000151 4 H 0.000062 -0.000454 0.000134 0.000134 -0.000051 0.000009 5 C -0.011037 0.010583 -0.006019 -0.004343 -0.001335 0.002195 6 C -0.029885 0.036696 -0.029833 0.004822 -0.001220 0.002722 7 H 0.032252 -0.029486 0.030698 -0.001402 0.000633 -0.004594 8 H -0.029486 0.040287 -0.046149 0.003992 -0.000821 0.004108 9 C 0.030698 -0.046149 0.048832 -0.001582 -0.009114 0.003572 10 H -0.001402 0.003992 -0.001582 0.009369 -0.000300 0.004072 11 C 0.000633 -0.000821 -0.009114 -0.000300 0.051869 -0.002088 12 H -0.004594 0.004108 0.003572 0.004072 -0.002088 0.006212 13 H 0.000996 -0.001035 0.000409 -0.002445 0.002586 -0.002955 14 H 0.003228 -0.004998 -0.004331 -0.002782 0.006612 -0.004343 15 C 0.007587 -0.006182 0.002545 0.001358 0.000649 -0.000943 16 H 0.000535 -0.000968 -0.001447 0.001416 -0.000220 0.000016 17 H -0.003060 0.001531 -0.001441 -0.000507 0.000193 0.000168 18 H 0.000834 -0.000518 0.000511 0.000135 0.000003 -0.000071 19 O -0.003541 0.004852 -0.004487 0.002217 -0.000337 0.000340 20 O 0.006065 -0.010739 0.025843 -0.002306 0.001951 -0.000920 21 H -0.000199 -0.005861 -0.011244 0.003126 0.000153 -0.000089 22 O -0.006455 0.022637 -0.088359 -0.015492 0.000845 -0.004358 13 14 15 16 17 18 1 C 0.000033 0.000025 -0.000100 0.000215 -0.000317 0.000216 2 H -0.000005 0.000014 -0.000140 0.000113 -0.000298 0.000112 3 H 0.000038 0.000204 0.002294 0.000264 -0.000443 0.000138 4 H -0.000002 -0.000014 0.000535 -0.000194 0.000301 0.000009 5 C -0.000185 -0.001148 -0.015821 -0.000613 0.002405 -0.001448 6 C -0.001699 -0.003928 -0.007564 -0.000543 0.002610 0.000014 7 H 0.000996 0.003228 0.007587 0.000535 -0.003060 0.000834 8 H -0.001035 -0.004998 -0.006182 -0.000968 0.001531 -0.000518 9 C 0.000409 -0.004331 0.002545 -0.001447 -0.001441 0.000511 10 H -0.002445 -0.002782 0.001358 0.001416 -0.000507 0.000135 11 C 0.002586 0.006612 0.000649 -0.000220 0.000193 0.000003 12 H -0.002955 -0.004343 -0.000943 0.000016 0.000168 -0.000071 13 H 0.000143 0.002356 0.000236 -0.000015 -0.000031 0.000017 14 H 0.002356 0.007070 0.000587 0.000002 -0.000030 0.000038 15 C 0.000236 0.000587 0.012458 0.000651 -0.002227 -0.000078 16 H -0.000015 0.000002 0.000651 -0.000478 0.000357 0.000052 17 H -0.000031 -0.000030 -0.002227 0.000357 0.001906 -0.000745 18 H 0.000017 0.000038 -0.000078 0.000052 -0.000745 0.000161 19 O -0.000286 -0.000386 0.001851 -0.000902 -0.000140 0.000676 20 O 0.000246 0.001247 0.007479 0.001309 -0.000372 0.000334 21 H 0.000574 0.000548 -0.002706 -0.000710 0.000115 -0.000181 22 O 0.001889 0.001914 -0.002088 0.000446 0.000115 -0.000179 19 20 21 22 1 C -0.006683 0.001184 -0.000101 -0.000651 2 H 0.000118 -0.000308 0.000236 0.000021 3 H 0.002086 -0.001425 0.000471 -0.002096 4 H 0.000737 0.000589 -0.000421 0.000006 5 C -0.006336 0.004363 0.004270 0.001380 6 C -0.001592 -0.017981 0.004308 0.019167 7 H -0.003541 0.006065 -0.000199 -0.006455 8 H 0.004852 -0.010739 -0.005861 0.022637 9 C -0.004487 0.025843 -0.011244 -0.088359 10 H 0.002217 -0.002306 0.003126 -0.015492 11 C -0.000337 0.001951 0.000153 0.000845 12 H 0.000340 -0.000920 -0.000089 -0.004358 13 H -0.000286 0.000246 0.000574 0.001889 14 H -0.000386 0.001247 0.000548 0.001914 15 C 0.001851 0.007479 -0.002706 -0.002088 16 H -0.000902 0.001309 -0.000710 0.000446 17 H -0.000140 -0.000372 0.000115 0.000115 18 H 0.000676 0.000334 -0.000181 -0.000179 19 O 0.133447 -0.043792 -0.002843 0.010971 20 O -0.043792 0.356414 0.041713 -0.070768 21 H -0.002843 0.041713 -0.135997 0.023434 22 O 0.010971 -0.070768 0.023434 0.762845 Mulliken charges and spin densities: 1 2 1 C -1.481401 -0.004743 2 H 0.272215 0.000585 3 H 0.310598 -0.001603 4 H 0.251278 0.000921 5 C 2.045505 0.007166 6 C -0.746156 0.059692 7 H 0.377073 -0.000770 8 H 0.371526 0.008513 9 C 0.683971 -0.084058 10 H 0.283712 -0.000903 11 C -1.179309 0.049815 12 H 0.263716 0.002934 13 H 0.270011 0.000862 14 H 0.235563 0.001885 15 C -1.279702 0.000380 16 H 0.268500 -0.000713 17 H 0.265952 0.000090 18 H 0.276273 0.000029 19 O -0.545746 0.085973 20 O -0.480306 0.300125 21 H 0.298173 -0.081404 22 O -0.761444 0.655224 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647311 -0.004840 5 C 2.045505 0.007166 6 C 0.002442 0.067435 9 C 0.967683 -0.084961 11 C -0.410020 0.055496 15 C -0.468976 -0.000215 19 O -0.545746 0.085973 20 O -0.182133 0.218722 22 O -0.761444 0.655224 APT charges: 1 1 C -0.004625 2 H -0.004424 3 H 0.014236 4 H 0.002122 5 C 0.451745 6 C -0.053790 7 H 0.048282 8 H -0.008927 9 C 0.355054 10 H -0.083453 11 C 0.105148 12 H -0.019152 13 H -0.001777 14 H 0.001648 15 C 0.005802 16 H -0.000302 17 H 0.002215 18 H 0.011251 19 O -0.440949 20 O 0.190527 21 H -0.445336 22 O -0.125297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007310 5 C 0.451745 6 C -0.014435 9 C 0.271601 11 C 0.085868 15 C 0.018966 19 O -0.440949 20 O -0.254809 22 O -0.125297 Electronic spatial extent (au): = 1294.9567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0960 Y= -3.5025 Z= 0.6058 Tot= 3.5558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9643 YY= -58.6090 ZZ= -56.1212 XY= -0.3295 XZ= -1.0552 YZ= 0.7902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6006 YY= -2.0442 ZZ= 0.4437 XY= -0.3295 XZ= -1.0552 YZ= 0.7902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8681 YYY= 6.1700 ZZZ= -1.9417 XYY= 0.5075 XXY= -3.4697 XXZ= -2.3229 XZZ= 1.0461 YZZ= 3.1755 YYZ= 0.0799 XYZ= -1.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.3686 YYYY= -440.3070 ZZZZ= -244.2316 XXXY= -9.7429 XXXZ= 1.8167 YYYX= 5.2613 YYYZ= -4.6654 ZZZX= 3.0821 ZZZY= 0.0883 XXYY= -251.7801 XXZZ= -207.7689 YYZZ= -116.4340 XXYZ= 0.5823 YYXZ= -2.6253 ZZXY= 0.7975 N-N= 5.205138753989D+02 E-N=-2.121093001326D+03 KE= 4.592928995112D+02 Exact polarizability: 134.705 -6.801 90.573 2.081 1.167 79.077 Approx polarizability: 118.500 -3.302 102.208 3.725 1.841 89.976 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00158 -1.77552 -0.63355 -0.59225 2 H(1) 0.00009 0.40855 0.14578 0.13628 3 H(1) 0.00004 0.17978 0.06415 0.05997 4 H(1) 0.00023 1.03760 0.37024 0.34611 5 C(13) -0.00159 -1.78629 -0.63739 -0.59584 6 C(13) 0.03929 44.17258 15.76187 14.73439 7 H(1) 0.00215 9.59445 3.42354 3.20036 8 H(1) -0.00098 -4.36952 -1.55915 -1.45752 9 C(13) -0.02057 -23.12938 -8.25314 -7.71513 10 H(1) -0.00004 -0.18293 -0.06527 -0.06102 11 C(13) 0.02430 27.31501 9.74667 9.11131 12 H(1) 0.00290 12.96794 4.62728 4.32564 13 H(1) -0.00073 -3.27848 -1.16984 -1.09358 14 H(1) -0.00068 -3.05552 -1.09029 -1.01921 15 C(13) -0.00058 -0.65103 -0.23230 -0.21716 16 H(1) -0.00002 -0.07651 -0.02730 -0.02552 17 H(1) -0.00023 -1.02823 -0.36690 -0.34298 18 H(1) 0.00003 0.12839 0.04581 0.04283 19 O(17) 0.01428 -8.65412 -3.08801 -2.88670 20 O(17) -0.02345 14.21590 5.07259 4.74192 21 H(1) -0.02278 -101.81624 -36.33056 -33.96224 22 O(17) 0.01112 -6.74001 -2.40500 -2.24822 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000954 -0.000995 0.000041 2 Atom 0.000478 0.000315 -0.000793 3 Atom 0.000792 -0.002200 0.001408 4 Atom 0.002800 -0.001039 -0.001762 5 Atom 0.001581 0.004417 -0.005998 6 Atom -0.010637 0.000585 0.010052 7 Atom -0.004271 0.009090 -0.004819 8 Atom -0.005795 -0.001202 0.006997 9 Atom 0.018001 0.012897 -0.030898 10 Atom -0.005144 0.005023 0.000121 11 Atom 0.008294 0.016582 -0.024877 12 Atom -0.002554 0.007668 -0.005114 13 Atom 0.008433 -0.000282 -0.008151 14 Atom -0.002558 0.000040 0.002518 15 Atom 0.000411 0.001907 -0.002318 16 Atom -0.001247 0.002199 -0.000952 17 Atom -0.000029 0.001803 -0.001774 18 Atom 0.000687 0.001030 -0.001717 19 Atom 0.412533 -0.152318 -0.260215 20 Atom 0.970596 -0.272470 -0.698126 21 Atom 0.162139 -0.060719 -0.101420 22 Atom 2.221424 -1.202126 -1.019298 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003033 -0.002215 -0.003010 2 Atom 0.001708 -0.001601 -0.001603 3 Atom 0.001961 -0.004696 -0.002804 4 Atom 0.002401 -0.001690 -0.000947 5 Atom 0.007078 -0.001505 -0.002919 6 Atom 0.031992 -0.038350 -0.042188 7 Atom 0.000594 -0.001750 -0.002578 8 Atom 0.003122 -0.004192 -0.006406 9 Atom -0.001878 -0.008608 0.006535 10 Atom 0.001345 0.002250 0.012114 11 Atom -0.044969 0.019071 -0.021003 12 Atom -0.001569 0.001252 0.001366 13 Atom -0.007478 -0.003127 -0.000059 14 Atom -0.005429 0.005720 -0.005017 15 Atom 0.002862 0.002101 0.001158 16 Atom 0.001717 0.001569 0.003007 17 Atom 0.002005 0.000375 0.000334 18 Atom 0.002598 0.001466 0.001552 19 Atom -0.247196 -0.008858 -0.022963 20 Atom -0.851630 0.030939 -0.008636 21 Atom -0.076706 -0.014474 -0.006860 22 Atom -0.481235 -0.933292 0.137386 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.513 -0.183 -0.171 -0.3087 0.8282 0.4678 1 C(13) Bbb -0.0017 -0.230 -0.082 -0.077 0.7136 -0.1235 0.6896 Bcc 0.0055 0.743 0.265 0.248 0.6289 0.5467 -0.5529 Baa -0.0020 -1.086 -0.388 -0.362 0.2998 0.3792 0.8754 2 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 0.7155 -0.6963 0.0566 Bcc 0.0033 1.785 0.637 0.596 0.6310 0.6094 -0.4801 Baa -0.0040 -2.128 -0.759 -0.710 0.4179 0.6047 0.6780 3 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 -0.6544 0.7180 -0.2371 Bcc 0.0070 3.761 1.342 1.254 -0.6302 -0.3445 0.6958 Baa -0.0024 -1.288 -0.460 -0.430 0.0312 0.5291 0.8480 4 H(1) Bbb -0.0021 -1.138 -0.406 -0.380 -0.5104 0.7378 -0.4417 Bcc 0.0045 2.426 0.866 0.809 0.8593 0.4191 -0.2931 Baa -0.0068 -0.911 -0.325 -0.304 -0.0826 0.2998 0.9504 5 C(13) Bbb -0.0040 -0.543 -0.194 -0.181 0.7834 -0.5699 0.2479 Bcc 0.0108 1.453 0.519 0.485 0.6160 0.7651 -0.1878 Baa -0.0400 -5.371 -1.917 -1.792 0.7730 0.0482 0.6326 6 C(13) Bbb -0.0364 -4.881 -1.742 -1.628 -0.3936 0.8185 0.4186 Bcc 0.0764 10.252 3.658 3.420 -0.4976 -0.5725 0.6516 Baa -0.0065 -3.462 -1.235 -1.155 0.5977 0.1087 0.7944 7 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.7991 -0.1611 -0.5792 Bcc 0.0096 5.128 1.830 1.710 0.0650 0.9809 -0.1831 Baa -0.0075 -3.989 -1.423 -1.330 0.9318 -0.3433 0.1179 8 H(1) Bbb -0.0045 -2.420 -0.863 -0.807 0.2316 0.8122 0.5354 Bcc 0.0120 6.408 2.287 2.138 -0.2796 -0.4716 0.8363 Baa -0.0332 -4.453 -1.589 -1.485 0.1597 -0.1322 0.9783 9 C(13) Bbb 0.0125 1.675 0.598 0.559 0.4017 0.9139 0.0580 Bcc 0.0207 2.778 0.991 0.927 0.9018 -0.3837 -0.1990 Baa -0.0100 -5.315 -1.896 -1.773 -0.1910 -0.6067 0.7716 10 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 0.9742 -0.2135 0.0733 Bcc 0.0152 8.126 2.900 2.711 0.1203 0.7657 0.6318 Baa -0.0337 -4.522 -1.613 -1.508 -0.1540 0.2604 0.9531 11 C(13) Bbb -0.0327 -4.390 -1.567 -1.464 0.7499 0.6589 -0.0588 Bcc 0.0664 8.912 3.180 2.973 -0.6434 0.7057 -0.2968 Baa -0.0059 -3.139 -1.120 -1.047 -0.4049 -0.1380 0.9039 12 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 0.9042 0.0865 0.4183 Bcc 0.0080 4.273 1.525 1.425 -0.1359 0.9866 0.0898 Baa -0.0091 -4.834 -1.725 -1.612 0.2671 0.2338 0.9349 13 H(1) Bbb -0.0040 -2.141 -0.764 -0.714 0.4232 0.8431 -0.3318 Bcc 0.0131 6.975 2.489 2.326 0.8658 -0.4843 -0.1262 Baa -0.0072 -3.858 -1.377 -1.287 0.8514 0.4512 -0.2673 14 H(1) Bbb -0.0038 -2.013 -0.718 -0.671 -0.1523 0.7005 0.6972 Bcc 0.0110 5.871 2.095 1.958 0.5019 -0.5529 0.6651 Baa -0.0035 -0.469 -0.167 -0.156 -0.5262 0.0977 0.8447 15 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.5854 0.6789 -0.4432 Bcc 0.0048 0.646 0.230 0.215 0.6168 0.7277 0.3000 Baa -0.0030 -1.590 -0.567 -0.530 -0.4133 -0.3509 0.8403 16 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 0.8404 -0.5023 0.2036 Bcc 0.0049 2.600 0.928 0.867 0.3506 0.7903 0.5025 Baa -0.0019 -0.990 -0.353 -0.330 -0.2543 0.0513 0.9658 17 H(1) Bbb -0.0013 -0.685 -0.244 -0.229 0.8020 -0.5469 0.2403 Bcc 0.0031 1.675 0.598 0.559 0.5405 0.8356 0.0980 Baa -0.0025 -1.325 -0.473 -0.442 -0.2399 -0.2382 0.9411 18 H(1) Bbb -0.0017 -0.931 -0.332 -0.311 0.7268 -0.6868 0.0114 Bcc 0.0042 2.256 0.805 0.753 0.6436 0.6867 0.3379 Baa -0.2784 20.148 7.189 6.721 0.2096 0.5571 0.8036 19 O(17) Bbb -0.2270 16.425 5.861 5.479 0.2825 0.7523 -0.5952 Bcc 0.5054 -36.573 -13.050 -12.199 0.9361 -0.3518 -0.0003 Baa -0.7091 51.307 18.308 17.114 0.3947 0.7598 -0.5167 20 O(17) Bbb -0.6948 50.274 17.939 16.770 0.2226 0.4665 0.8560 Bcc 1.4038 -101.581 -36.247 -33.884 0.8914 -0.4529 0.0150 Baa -0.1071 -57.151 -20.393 -19.064 0.1632 0.4030 0.9005 21 H(1) Bbb -0.0794 -42.341 -15.108 -14.124 0.2492 0.8663 -0.4329 Bcc 0.1865 99.492 35.501 33.187 0.9546 -0.2951 -0.0410 Baa -1.2773 92.425 32.979 30.830 -0.0905 0.7054 -0.7030 22 O(17) Bbb -1.2606 91.218 32.549 30.427 0.2740 0.6963 0.6634 Bcc 2.5379 -183.643 -65.528 -61.257 0.9575 -0.1326 -0.2563 --------------------------------------------------------------------------------- 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 ----1761.8141 -8.2070 -4.9925 0.0004 0.0005 0.0010 Low frequencies --- 8.6034 84.9415 131.0523 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 41.9236274 6.7900599 6.2419969 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 -- -1761.8140 84.9316 131.0477 Red. masses -- 1.1281 4.4068 2.5607 Frc consts -- 2.0631 0.0187 0.0259 IR Inten -- 3683.8687 0.5977 0.3036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.13 0.01 -0.12 -0.04 -0.07 2 1 0.01 0.00 -0.01 0.03 -0.18 -0.05 -0.12 -0.02 -0.05 3 1 0.00 0.00 0.00 -0.10 -0.16 0.06 -0.25 0.00 -0.07 4 1 -0.01 0.00 0.01 -0.04 -0.18 0.01 -0.08 -0.12 -0.19 5 6 0.00 -0.02 0.01 -0.01 0.02 0.00 0.01 0.01 0.04 6 6 0.00 -0.01 -0.01 -0.01 0.08 0.01 -0.02 0.12 0.14 7 1 -0.05 -0.01 0.01 -0.03 0.09 0.13 -0.02 0.14 0.32 8 1 0.00 0.00 -0.01 -0.01 0.19 -0.04 -0.03 0.29 0.06 9 6 -0.02 0.00 0.01 0.03 -0.09 -0.03 -0.07 0.01 0.02 10 1 0.03 -0.02 0.00 0.07 -0.32 0.02 -0.20 0.03 0.04 11 6 0.00 0.00 0.00 -0.01 0.01 0.21 -0.06 -0.09 -0.16 12 1 0.00 0.00 0.01 0.01 -0.04 0.46 -0.19 -0.08 -0.14 13 1 -0.01 0.01 0.00 0.03 -0.13 0.17 -0.11 -0.17 -0.30 14 1 0.00 0.01 0.00 -0.07 0.26 0.18 0.12 -0.10 -0.19 15 6 0.00 0.00 0.00 0.06 0.07 -0.08 0.19 -0.04 0.02 16 1 0.00 0.00 0.00 0.07 0.18 -0.09 0.28 -0.03 0.11 17 1 0.00 0.01 0.00 0.11 0.02 -0.16 0.18 -0.04 0.03 18 1 -0.01 -0.01 0.00 0.05 0.06 -0.07 0.23 -0.11 -0.10 19 8 0.01 0.04 0.02 -0.09 0.09 0.10 0.01 0.01 0.03 20 8 -0.01 -0.04 -0.03 0.05 0.00 0.12 0.02 0.01 0.02 21 1 0.87 -0.45 0.13 0.02 -0.03 -0.09 0.03 0.01 0.02 22 8 -0.04 0.04 -0.01 0.00 -0.05 -0.34 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 218.2081 227.5310 238.2877 Red. masses -- 1.8905 1.0383 1.2364 Frc consts -- 0.0530 0.0317 0.0414 IR Inten -- 1.0662 0.1919 0.2956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.08 0.00 -0.01 0.00 0.03 -0.05 0.03 2 1 -0.41 0.02 -0.22 -0.24 -0.15 -0.21 0.15 -0.03 0.06 3 1 0.08 -0.06 0.08 0.15 -0.22 0.22 -0.01 -0.01 0.00 4 1 0.04 0.45 -0.19 0.06 0.32 -0.01 -0.01 -0.15 0.09 5 6 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.06 0.03 0.00 0.02 0.01 0.00 -0.01 0.00 7 1 0.01 -0.07 -0.02 0.01 0.02 0.03 -0.03 -0.01 -0.01 8 1 0.00 -0.10 0.04 0.00 0.04 0.00 -0.02 -0.02 0.01 9 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 10 1 -0.04 -0.07 0.02 0.00 0.01 0.00 0.00 0.01 0.02 11 6 0.07 0.10 -0.04 -0.01 -0.02 0.00 0.01 -0.01 -0.01 12 1 0.06 0.05 0.27 -0.02 -0.01 -0.05 -0.20 -0.08 0.48 13 1 -0.04 -0.03 -0.30 0.00 0.00 0.05 -0.07 -0.38 -0.40 14 1 0.25 0.40 -0.11 -0.04 -0.07 0.02 0.30 0.44 -0.12 15 6 -0.03 -0.02 0.02 0.01 0.00 0.01 -0.01 0.04 -0.03 16 1 -0.01 -0.10 0.05 -0.16 0.34 -0.23 -0.05 0.13 -0.09 17 1 -0.12 0.01 0.04 0.46 -0.12 -0.06 0.08 -0.01 -0.08 18 1 0.02 0.04 -0.03 -0.23 -0.24 0.31 -0.06 0.02 0.05 19 8 0.09 -0.03 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 20 8 -0.01 -0.05 0.11 0.00 0.01 -0.03 0.00 0.03 -0.06 21 1 -0.02 0.02 0.06 0.00 0.00 -0.01 0.00 -0.01 -0.02 22 8 -0.04 -0.02 -0.05 0.01 0.00 0.01 0.00 -0.01 0.06 7 8 9 A A A Frequencies -- 265.6710 286.5838 304.8923 Red. masses -- 1.3198 2.3675 3.6293 Frc consts -- 0.0549 0.1146 0.1988 IR Inten -- 0.4442 1.8888 1.3167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.04 -0.06 -0.01 0.01 0.17 0.14 0.06 2 1 0.24 0.28 0.26 0.05 0.06 0.12 0.11 0.16 0.09 3 1 -0.16 0.35 -0.34 -0.19 0.09 -0.08 0.37 0.11 0.02 4 1 -0.06 -0.30 -0.05 -0.07 -0.20 -0.03 0.15 0.28 0.17 5 6 0.00 0.00 -0.03 -0.01 0.01 0.05 0.06 0.02 0.00 6 6 -0.01 0.00 -0.02 -0.02 -0.07 0.10 0.01 -0.08 0.00 7 1 0.01 0.00 -0.02 -0.08 -0.07 0.12 -0.05 -0.09 -0.07 8 1 -0.01 0.00 -0.02 -0.02 -0.06 0.10 0.07 -0.15 0.03 9 6 0.00 0.00 -0.01 -0.04 -0.11 0.07 -0.05 -0.08 -0.01 10 1 0.01 0.00 -0.01 -0.08 -0.16 0.09 -0.05 -0.11 0.00 11 6 -0.01 0.00 0.00 0.13 0.11 -0.06 -0.06 -0.07 0.01 12 1 -0.01 0.00 0.03 0.43 0.12 -0.27 -0.08 -0.07 0.02 13 1 0.00 -0.02 -0.01 0.00 0.46 -0.02 -0.04 -0.09 0.03 14 1 0.00 0.03 0.00 0.13 -0.04 -0.03 -0.08 -0.08 0.02 15 6 0.00 -0.03 0.01 0.00 0.10 -0.05 0.23 0.03 -0.06 16 1 -0.15 0.21 -0.19 -0.04 0.29 -0.13 0.36 0.11 0.06 17 1 0.36 -0.11 0.00 0.12 0.01 -0.19 0.22 0.00 -0.13 18 1 -0.21 -0.24 0.25 -0.06 0.11 0.07 0.29 -0.01 -0.21 19 8 0.04 0.00 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.01 20 8 -0.01 -0.05 0.09 0.03 0.06 -0.09 -0.16 0.07 0.01 21 1 -0.01 0.00 0.07 0.01 -0.01 -0.08 -0.10 -0.01 0.15 22 8 -0.01 0.00 -0.01 -0.05 -0.10 0.00 -0.20 -0.06 -0.02 10 11 12 A A A Frequencies -- 346.2658 377.5063 395.0100 Red. masses -- 4.2477 2.6642 3.3056 Frc consts -- 0.3001 0.2237 0.3039 IR Inten -- 4.3094 0.6751 4.8087 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.06 0.07 0.05 -0.01 -0.03 -0.12 -0.10 2 1 0.19 -0.09 0.04 0.03 0.05 0.00 0.07 -0.21 -0.22 3 1 0.08 -0.09 0.06 0.18 0.03 -0.02 -0.29 -0.15 0.04 4 1 0.03 -0.14 0.15 0.06 0.14 0.06 -0.01 -0.30 -0.21 5 6 0.05 -0.07 0.04 0.00 -0.02 -0.05 0.08 0.07 -0.01 6 6 -0.02 0.02 0.12 0.02 0.15 0.08 0.07 -0.01 0.00 7 1 0.10 0.04 0.24 0.01 0.19 0.43 0.01 -0.01 -0.03 8 1 -0.08 0.15 0.07 -0.09 0.45 -0.04 0.09 -0.03 0.01 9 6 -0.13 0.08 0.02 0.10 -0.03 0.08 0.07 -0.04 0.00 10 1 -0.22 0.03 0.06 0.07 -0.07 0.10 0.07 -0.08 0.01 11 6 -0.18 0.04 0.01 0.13 -0.08 -0.02 0.06 -0.10 0.01 12 1 -0.24 0.05 -0.04 0.09 -0.06 -0.14 -0.02 -0.09 -0.03 13 1 -0.14 0.00 0.05 0.09 -0.05 -0.07 0.09 -0.15 0.01 14 1 -0.21 -0.02 0.02 0.25 -0.21 -0.02 0.08 -0.16 0.01 15 6 -0.09 0.11 -0.09 -0.09 0.05 -0.08 -0.08 0.01 0.14 16 1 -0.16 0.19 -0.18 -0.13 0.02 -0.12 -0.23 -0.18 0.02 17 1 -0.17 0.03 -0.28 -0.20 0.03 -0.16 -0.08 0.10 0.32 18 1 -0.08 0.34 0.04 -0.06 0.21 -0.04 -0.15 0.01 0.27 19 8 0.29 -0.15 -0.04 -0.07 -0.03 -0.05 0.14 0.06 -0.03 20 8 0.02 -0.04 -0.01 -0.14 -0.10 0.04 -0.14 0.17 0.00 21 1 -0.01 0.18 -0.06 -0.07 -0.13 0.17 -0.03 0.02 0.28 22 8 -0.04 0.08 -0.08 0.01 0.01 0.00 -0.11 -0.01 -0.04 13 14 15 A A A Frequencies -- 404.8486 494.6066 522.2649 Red. masses -- 2.6879 2.3558 2.9786 Frc consts -- 0.2596 0.3396 0.4787 IR Inten -- 0.8784 0.3602 20.2935 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 0.05 -0.01 -0.01 0.11 0.01 -0.15 2 1 0.28 -0.16 -0.14 0.12 -0.02 -0.03 -0.13 0.12 0.00 3 1 0.24 -0.16 0.10 0.13 -0.03 -0.01 0.10 0.11 -0.28 4 1 0.04 -0.02 0.22 0.00 0.01 0.10 0.21 0.09 -0.36 5 6 -0.01 0.06 -0.13 -0.02 0.01 -0.06 0.14 -0.11 0.00 6 6 -0.09 0.08 0.01 -0.06 -0.08 0.06 0.10 -0.01 0.06 7 1 -0.17 0.10 0.27 -0.04 -0.12 -0.31 0.16 0.01 0.25 8 1 -0.15 0.29 -0.09 -0.22 -0.41 0.24 0.07 0.18 -0.03 9 6 -0.10 -0.08 0.01 0.00 0.05 0.22 -0.02 0.00 -0.01 10 1 -0.11 -0.06 0.01 -0.06 -0.06 0.25 -0.05 0.02 -0.01 11 6 -0.02 0.09 -0.02 0.04 -0.05 -0.01 -0.05 0.00 0.00 12 1 0.18 0.08 0.01 -0.11 -0.01 -0.20 -0.12 0.00 0.02 13 1 -0.11 0.25 -0.04 -0.05 -0.06 -0.16 0.00 -0.07 0.05 14 1 -0.03 0.16 -0.03 0.31 -0.28 -0.02 -0.10 -0.01 0.01 15 6 -0.02 -0.10 0.03 -0.01 -0.06 -0.02 -0.06 -0.04 -0.02 16 1 -0.05 -0.27 0.03 -0.01 -0.10 -0.02 -0.22 -0.14 -0.17 17 1 0.02 0.00 0.25 0.03 -0.02 0.07 -0.16 -0.02 -0.03 18 1 -0.05 -0.25 0.00 -0.04 -0.15 -0.03 -0.09 0.15 0.17 19 8 0.03 0.10 -0.08 -0.03 0.05 -0.02 -0.12 0.02 0.12 20 8 0.08 0.00 0.07 0.06 0.01 0.01 0.11 0.04 -0.02 21 1 0.06 0.01 0.02 -0.01 0.11 -0.26 0.02 0.09 -0.42 22 8 -0.04 -0.10 0.06 -0.02 0.11 -0.10 -0.14 0.01 0.04 16 17 18 A A A Frequencies -- 542.3052 579.7163 788.2617 Red. masses -- 3.9512 3.5828 4.1030 Frc consts -- 0.6847 0.7094 1.5021 IR Inten -- 27.5726 1.6746 3.9372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.05 0.10 -0.02 -0.13 -0.12 0.02 0.13 2 1 0.04 -0.11 -0.09 0.15 -0.09 -0.24 -0.09 -0.01 0.09 3 1 -0.22 -0.07 0.19 -0.10 -0.05 0.00 -0.18 -0.01 0.20 4 1 -0.08 -0.12 0.04 0.13 -0.13 -0.24 -0.15 -0.02 0.17 5 6 -0.02 0.13 0.02 0.13 0.11 0.00 0.03 -0.02 0.02 6 6 0.01 0.07 -0.07 0.06 -0.03 0.07 0.23 -0.07 0.20 7 1 -0.07 0.06 -0.09 -0.06 -0.08 -0.26 0.26 -0.09 0.05 8 1 0.11 0.05 -0.07 0.08 -0.33 0.20 0.34 -0.15 0.23 9 6 0.08 0.00 -0.03 -0.10 -0.01 0.05 0.02 0.02 -0.05 10 1 0.14 0.02 -0.04 -0.18 -0.04 0.07 -0.18 0.01 -0.01 11 6 0.06 -0.06 0.00 -0.10 0.06 -0.01 -0.02 0.02 -0.02 12 1 -0.01 -0.05 -0.02 -0.05 0.06 0.00 -0.12 0.01 0.08 13 1 0.10 -0.12 0.00 -0.13 0.12 -0.01 0.15 -0.11 0.16 14 1 0.09 -0.11 0.01 -0.12 0.09 -0.01 -0.27 0.07 0.01 15 6 0.05 0.13 0.09 0.05 0.17 0.14 -0.04 -0.11 -0.09 16 1 0.10 0.18 0.13 -0.07 0.10 0.03 -0.10 -0.08 -0.16 17 1 0.08 0.12 0.07 0.00 0.19 0.16 -0.12 -0.17 -0.23 18 1 0.07 0.09 0.03 0.02 0.27 0.26 -0.02 0.02 -0.04 19 8 0.01 -0.04 -0.10 -0.13 0.00 -0.09 -0.04 0.18 -0.23 20 8 0.14 -0.19 0.03 -0.07 -0.16 0.01 0.02 -0.01 0.05 21 1 -0.03 0.09 -0.66 -0.04 -0.13 0.15 0.01 -0.02 0.06 22 8 -0.26 0.04 0.06 0.11 -0.04 -0.01 -0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 852.1779 884.3548 912.1651 Red. masses -- 2.3965 2.2090 1.8240 Frc consts -- 1.0254 1.0179 0.8942 IR Inten -- 0.7254 5.1659 5.6132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 0.01 0.05 -0.05 0.03 -0.05 -0.02 2 1 -0.14 0.02 0.07 0.29 -0.08 -0.23 -0.10 0.05 0.12 3 1 -0.12 0.04 0.05 -0.01 -0.06 0.11 0.16 0.03 -0.18 4 1 0.04 0.01 -0.09 -0.09 -0.06 0.15 0.08 0.07 -0.07 5 6 0.05 0.02 0.02 -0.02 0.15 -0.03 -0.01 -0.09 0.06 6 6 0.09 0.22 -0.10 0.02 0.07 0.13 -0.10 0.12 0.02 7 1 0.15 0.17 -0.56 -0.07 0.02 -0.26 -0.07 0.07 -0.39 8 1 0.12 -0.21 0.10 0.10 -0.25 0.27 -0.09 -0.25 0.19 9 6 0.01 0.01 0.10 0.01 0.02 -0.07 -0.04 0.02 -0.06 10 1 0.06 -0.19 0.12 -0.26 0.06 -0.03 -0.24 0.08 -0.03 11 6 -0.08 0.04 0.02 0.05 -0.03 -0.04 0.08 -0.09 -0.01 12 1 -0.11 0.08 -0.17 0.11 -0.07 0.17 0.36 -0.14 0.20 13 1 -0.27 0.13 -0.21 0.23 -0.08 0.22 0.12 0.05 0.14 14 1 0.23 -0.09 -0.01 -0.29 0.14 -0.01 -0.12 0.15 -0.01 15 6 -0.01 -0.07 -0.06 -0.04 -0.04 -0.11 0.03 -0.03 0.06 16 1 -0.09 -0.10 -0.14 -0.04 -0.19 -0.08 -0.03 0.15 -0.03 17 1 -0.09 -0.08 -0.11 0.05 0.06 0.12 -0.13 -0.15 -0.24 18 1 -0.02 0.04 0.02 -0.09 -0.25 -0.15 0.08 0.29 0.16 19 8 0.02 -0.03 0.03 0.00 -0.09 0.12 0.01 0.04 -0.05 20 8 0.01 0.00 -0.01 -0.01 -0.02 -0.03 0.01 0.01 0.01 21 1 0.01 -0.09 0.12 0.01 -0.07 -0.01 0.02 0.01 -0.02 22 8 -0.04 -0.13 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.01 22 23 24 A A A Frequencies -- 925.0551 952.7201 989.0702 Red. masses -- 2.1784 1.4173 1.7163 Frc consts -- 1.0983 0.7580 0.9892 IR Inten -- 14.4158 1.0353 1.9060 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 0.09 0.07 -0.05 0.04 0.04 0.11 2 1 0.09 0.01 -0.01 0.19 -0.13 -0.33 -0.21 -0.04 -0.01 3 1 0.21 -0.02 -0.14 -0.26 -0.04 0.22 -0.43 0.07 0.25 4 1 -0.04 0.04 0.09 0.12 -0.20 -0.21 0.21 -0.11 -0.35 5 6 -0.07 -0.04 0.00 -0.04 0.01 0.08 0.12 0.05 0.01 6 6 -0.06 0.00 0.07 0.00 0.00 -0.01 -0.13 -0.03 -0.01 7 1 0.08 0.00 -0.04 0.01 0.00 0.04 -0.35 -0.03 0.08 8 1 -0.12 -0.04 0.09 0.07 0.03 -0.03 -0.20 0.02 -0.03 9 6 0.07 0.16 -0.04 0.00 -0.01 0.00 -0.03 0.03 -0.03 10 1 0.09 -0.02 -0.03 0.06 0.00 -0.01 0.00 0.05 -0.04 11 6 0.05 0.11 0.00 -0.01 0.00 0.01 0.07 0.03 0.00 12 1 -0.58 0.18 -0.18 0.02 0.00 -0.02 -0.21 0.05 -0.03 13 1 0.27 -0.32 0.06 -0.06 0.03 -0.04 0.20 -0.18 0.07 14 1 0.02 -0.22 0.06 0.05 -0.01 0.00 -0.02 -0.10 0.03 15 6 -0.01 0.03 0.06 -0.09 -0.07 0.03 0.04 -0.06 -0.05 16 1 0.08 0.15 0.13 0.19 0.37 0.22 -0.15 -0.18 -0.22 17 1 0.02 -0.02 -0.03 0.00 -0.31 -0.40 -0.09 -0.03 -0.04 18 1 0.03 0.02 -0.02 0.09 -0.04 -0.27 -0.01 0.10 0.13 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 20 8 0.04 0.00 -0.01 0.00 0.02 0.01 0.01 -0.01 0.00 21 1 0.00 -0.12 0.27 0.01 0.01 -0.01 0.00 0.00 0.11 22 8 -0.04 -0.15 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1025.2044 1044.7093 1075.9683 Red. masses -- 1.4088 2.6911 4.3832 Frc consts -- 0.8724 1.7305 2.9898 IR Inten -- 2.2305 9.6857 72.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.05 0.05 -0.07 0.03 0.01 0.02 -0.02 2 1 0.31 -0.05 -0.17 -0.26 0.06 0.19 0.07 -0.01 -0.05 3 1 0.13 -0.10 0.07 0.01 0.08 -0.15 0.00 -0.03 0.05 4 1 -0.23 -0.02 0.34 0.18 0.06 -0.24 0.00 -0.05 0.00 5 6 0.01 0.02 0.00 -0.01 0.00 0.01 0.01 -0.05 0.07 6 6 -0.05 -0.01 0.02 -0.07 0.03 0.08 -0.04 -0.01 0.04 7 1 -0.22 -0.03 0.02 -0.36 -0.02 -0.07 0.03 -0.01 -0.01 8 1 0.11 -0.03 0.01 -0.12 -0.15 0.16 0.14 0.01 0.01 9 6 0.07 -0.04 -0.03 0.27 -0.11 0.02 -0.04 0.09 -0.08 10 1 0.23 -0.04 -0.06 0.20 -0.11 0.04 0.15 -0.03 -0.10 11 6 -0.05 0.03 0.00 -0.14 0.07 -0.11 0.02 -0.02 0.07 12 1 -0.07 0.04 -0.08 -0.11 0.05 0.03 0.07 0.00 -0.11 13 1 -0.10 0.03 -0.08 -0.02 0.05 0.06 -0.15 0.07 -0.13 14 1 0.06 -0.03 -0.01 -0.38 0.19 -0.09 0.30 -0.09 0.03 15 6 0.08 -0.08 0.03 -0.04 0.01 0.00 -0.01 -0.01 -0.04 16 1 -0.18 -0.02 -0.25 0.07 0.05 0.10 -0.02 -0.14 -0.03 17 1 -0.23 -0.14 -0.22 0.06 0.00 0.02 0.03 0.03 0.06 18 1 0.07 0.40 0.32 -0.02 -0.14 -0.13 -0.06 -0.13 -0.02 19 8 -0.01 -0.01 0.02 0.03 0.04 0.00 0.13 0.27 0.14 20 8 -0.01 0.01 0.01 -0.04 -0.01 0.00 -0.15 -0.21 -0.13 21 1 0.01 -0.01 -0.08 -0.01 -0.06 -0.29 -0.19 0.32 -0.59 22 8 0.01 0.02 0.01 0.01 0.02 0.01 0.03 -0.07 0.02 28 29 30 A A A Frequencies -- 1091.6781 1103.9434 1188.6396 Red. masses -- 1.7005 1.9105 2.0625 Frc consts -- 1.1940 1.3718 1.7169 IR Inten -- 11.5152 13.3283 51.2388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.02 0.05 0.02 -0.02 -0.08 0.01 2 1 0.13 -0.06 -0.16 0.05 -0.06 -0.12 -0.16 0.10 0.25 3 1 -0.13 -0.05 0.20 -0.16 -0.01 0.16 0.11 0.05 -0.21 4 1 -0.10 -0.09 0.11 0.03 -0.09 -0.05 0.00 0.18 0.04 5 6 0.02 -0.06 -0.05 0.02 -0.04 0.00 0.04 0.17 -0.07 6 6 0.02 -0.01 -0.09 -0.07 -0.05 0.07 0.04 -0.06 -0.01 7 1 0.32 0.03 0.02 0.31 -0.02 0.03 -0.24 -0.05 0.18 8 1 -0.42 0.11 -0.10 -0.23 0.03 0.05 0.07 0.09 -0.08 9 6 0.04 0.03 0.13 0.12 0.14 -0.05 0.02 0.10 0.06 10 1 -0.28 0.03 0.18 0.16 0.18 -0.07 0.01 0.29 0.02 11 6 0.00 0.00 -0.09 -0.08 -0.08 0.03 -0.02 -0.05 -0.01 12 1 0.00 -0.04 0.18 0.42 -0.11 0.01 0.16 -0.07 0.07 13 1 0.20 -0.04 0.21 -0.36 0.33 -0.13 -0.09 0.16 0.02 14 1 -0.40 0.19 -0.06 0.16 0.19 -0.05 -0.05 0.16 -0.04 15 6 0.03 0.00 0.04 0.02 0.03 -0.03 -0.03 -0.08 0.05 16 1 0.00 0.06 0.00 -0.03 -0.13 -0.04 0.01 0.23 0.02 17 1 -0.03 -0.03 -0.05 0.03 0.12 0.15 -0.09 -0.24 -0.29 18 1 0.05 0.15 0.09 -0.05 -0.04 0.05 0.11 0.12 -0.09 19 8 0.02 0.04 0.04 -0.03 -0.02 -0.03 0.01 0.02 0.06 20 8 -0.03 -0.02 -0.02 0.03 0.02 0.01 0.03 -0.06 -0.06 21 1 -0.02 -0.01 -0.17 0.01 -0.16 0.14 -0.13 0.03 0.42 22 8 0.00 -0.05 -0.01 -0.03 -0.05 -0.02 -0.04 -0.02 -0.03 31 32 33 A A A Frequencies -- 1228.3441 1245.7538 1264.1657 Red. masses -- 2.1335 1.8044 1.8534 Frc consts -- 1.8966 1.6498 1.7451 IR Inten -- 43.1957 77.5566 27.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.03 0.05 0.02 0.00 0.06 -0.04 0.05 2 1 0.07 -0.02 -0.05 0.00 -0.06 -0.12 -0.20 -0.02 0.05 3 1 0.12 0.01 -0.11 -0.07 0.04 0.01 -0.13 0.13 -0.10 4 1 0.11 0.00 -0.17 0.11 -0.07 -0.16 0.18 0.05 -0.22 5 6 -0.13 0.05 0.17 -0.14 -0.03 0.03 -0.14 0.12 -0.12 6 6 -0.01 -0.03 -0.06 -0.01 0.01 0.00 0.00 -0.04 0.04 7 1 -0.15 -0.02 0.13 0.33 0.03 0.00 0.54 -0.01 -0.04 8 1 0.58 0.12 -0.19 0.09 -0.04 0.02 -0.02 0.08 -0.01 9 6 0.01 0.09 0.13 0.01 -0.09 0.02 0.01 -0.01 -0.05 10 1 0.01 0.30 0.08 0.14 -0.14 0.02 -0.24 -0.09 0.01 11 6 0.01 -0.02 -0.05 -0.01 0.01 -0.03 -0.01 0.02 0.04 12 1 0.01 -0.04 0.11 -0.02 0.00 0.03 0.01 0.03 -0.07 13 1 0.07 0.05 0.11 0.04 -0.03 0.02 -0.02 -0.07 -0.05 14 1 -0.14 0.11 -0.03 -0.11 0.02 -0.02 0.14 -0.10 0.03 15 6 0.05 -0.01 -0.07 0.06 0.00 -0.02 0.06 -0.04 0.04 16 1 -0.12 -0.24 -0.19 -0.08 -0.10 -0.13 -0.11 0.10 -0.15 17 1 -0.12 0.10 0.09 -0.10 0.08 0.09 -0.17 -0.05 -0.08 18 1 -0.09 -0.04 0.17 -0.03 0.06 0.17 0.08 0.22 0.13 19 8 0.00 -0.02 -0.05 0.01 0.05 0.03 0.02 -0.02 0.02 20 8 -0.02 0.02 0.03 0.07 -0.07 -0.07 -0.04 0.02 0.02 21 1 0.05 -0.07 -0.24 -0.23 0.17 0.72 0.12 -0.19 -0.39 22 8 0.01 -0.07 -0.03 -0.05 0.08 0.00 0.03 -0.01 0.02 34 35 36 A A A Frequencies -- 1320.6738 1326.1420 1356.7516 Red. masses -- 2.0116 1.2993 1.4274 Frc consts -- 2.0672 1.3463 1.5480 IR Inten -- 11.8167 7.9980 50.2303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 0.00 -0.01 0.01 -0.01 0.01 0.00 2 1 0.20 0.07 0.12 -0.05 0.03 0.06 -0.01 0.03 0.04 3 1 0.23 -0.05 -0.13 -0.05 0.00 0.02 -0.02 -0.04 0.07 4 1 -0.02 0.18 0.03 -0.01 0.03 0.03 -0.04 -0.02 0.06 5 6 0.10 0.14 0.19 0.04 0.02 -0.05 0.08 -0.03 -0.04 6 6 -0.09 -0.04 -0.04 -0.06 0.01 0.04 -0.12 0.01 0.01 7 1 0.60 0.02 -0.01 0.34 0.02 -0.08 0.30 0.02 -0.12 8 1 -0.32 0.11 -0.08 0.23 0.00 0.01 0.56 0.07 -0.10 9 6 0.02 -0.03 -0.02 -0.09 0.02 0.04 0.05 -0.08 0.03 10 1 -0.12 -0.31 0.07 0.80 -0.13 -0.09 -0.31 0.55 -0.03 11 6 -0.01 0.02 -0.01 0.02 -0.01 -0.07 -0.02 0.05 0.01 12 1 0.03 0.01 -0.01 0.01 -0.05 0.13 0.04 0.04 0.02 13 1 0.04 -0.08 0.00 0.12 0.00 0.11 0.05 -0.13 0.00 14 1 0.00 -0.03 0.00 -0.16 0.06 -0.04 0.12 -0.15 0.03 15 6 -0.02 -0.02 -0.03 -0.02 -0.01 0.00 -0.03 0.00 0.00 16 1 -0.09 -0.17 -0.08 0.05 0.09 0.05 0.07 0.04 0.09 17 1 0.00 -0.10 -0.15 0.03 0.00 0.03 0.13 0.00 0.04 18 1 -0.01 -0.17 -0.15 0.02 0.06 -0.02 0.02 0.05 -0.05 19 8 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 20 8 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 21 1 0.00 -0.04 0.05 0.06 0.04 -0.11 -0.04 -0.11 0.06 22 8 0.00 0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.02 37 38 39 A A A Frequencies -- 1386.7040 1404.2255 1411.1725 Red. masses -- 1.1872 1.2291 1.3561 Frc consts -- 1.3451 1.4280 1.5911 IR Inten -- 1.2949 1.2323 26.3335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.09 -0.02 -0.11 2 1 0.06 -0.03 -0.03 0.03 -0.03 -0.04 -0.31 0.28 0.32 3 1 0.04 0.03 -0.06 0.04 0.02 -0.04 -0.36 -0.17 0.28 4 1 0.02 0.04 -0.04 0.02 0.00 -0.04 -0.14 0.04 0.42 5 6 -0.02 0.02 0.04 -0.01 0.00 0.00 -0.02 0.03 0.06 6 6 0.05 0.02 0.01 0.04 0.00 0.00 0.02 0.00 -0.01 7 1 0.12 0.03 0.04 -0.10 0.00 0.02 0.01 0.00 0.03 8 1 -0.44 -0.13 0.14 -0.14 -0.02 0.03 -0.14 -0.02 0.01 9 6 -0.03 -0.08 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 10 1 0.27 0.73 -0.22 0.12 0.05 -0.03 -0.02 0.03 -0.01 11 6 0.03 0.01 0.02 -0.11 0.07 -0.05 -0.01 0.01 0.00 12 1 -0.11 0.03 -0.03 0.51 -0.05 0.28 0.06 0.00 0.02 13 1 -0.06 0.00 -0.12 0.28 -0.34 0.26 0.02 -0.05 0.01 14 1 -0.09 -0.04 0.04 0.42 -0.36 -0.04 0.04 -0.05 0.00 15 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.06 -0.06 16 1 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.16 0.18 0.08 17 1 -0.06 -0.01 -0.05 -0.04 -0.02 -0.06 0.01 0.11 0.27 18 1 -0.03 -0.05 0.02 -0.01 -0.06 0.00 -0.03 0.21 0.16 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 -0.06 -0.01 0.02 0.02 0.00 0.00 0.01 22 8 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1426.3149 1470.7144 1483.6132 Red. masses -- 1.2582 1.0774 1.0496 Frc consts -- 1.5081 1.3731 1.3612 IR Inten -- 13.9287 4.0283 2.5032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.02 0.01 0.00 0.02 0.00 0.01 2 1 0.25 -0.13 -0.14 -0.19 -0.04 -0.07 -0.21 -0.10 -0.16 3 1 0.22 0.08 -0.17 0.02 0.05 -0.06 0.01 0.12 -0.16 4 1 0.10 0.06 -0.26 -0.05 -0.13 0.10 -0.07 -0.11 0.15 5 6 0.01 0.02 0.02 0.00 0.01 0.00 0.00 0.01 0.01 6 6 0.01 0.00 -0.01 -0.02 0.03 -0.06 0.00 -0.01 0.00 7 1 -0.01 0.01 0.10 0.13 0.10 0.57 0.01 0.00 0.01 8 1 -0.08 -0.08 0.04 0.10 -0.54 0.21 -0.03 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.02 10 1 -0.04 -0.03 0.01 -0.01 -0.03 0.01 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.03 12 1 0.03 0.00 -0.01 0.03 0.02 -0.18 -0.17 -0.07 0.53 13 1 0.01 -0.02 0.00 0.08 -0.08 0.09 -0.17 0.32 -0.09 14 1 0.03 0.00 0.00 0.09 0.18 -0.04 -0.06 -0.45 0.06 15 6 -0.04 -0.09 -0.08 -0.01 0.01 0.01 -0.02 0.00 -0.01 16 1 0.25 0.33 0.15 -0.06 -0.18 -0.01 0.01 -0.21 0.06 17 1 0.17 0.16 0.46 0.22 -0.08 -0.08 0.27 -0.08 -0.06 18 1 0.02 0.45 0.17 0.07 0.12 -0.07 0.03 0.19 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.01 -0.03 -0.04 -0.01 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1488.0015 1494.5757 1502.8958 Red. masses -- 1.0579 1.0511 1.0660 Frc consts -- 1.3801 1.3834 1.4186 IR Inten -- 4.4041 3.8544 2.0449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.01 -0.04 0.00 -0.01 0.00 -0.02 2 1 0.21 0.16 0.24 0.39 0.01 0.07 0.20 0.18 0.26 3 1 0.05 -0.20 0.24 -0.39 0.08 0.01 0.05 -0.23 0.27 4 1 0.08 0.05 -0.21 0.10 0.55 -0.02 0.09 0.04 -0.23 5 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.05 -0.01 -0.01 6 6 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.02 -0.01 0.01 7 1 0.05 0.05 0.28 0.00 0.02 0.10 -0.06 -0.02 -0.10 8 1 0.07 -0.28 0.11 0.05 -0.10 0.04 -0.04 0.09 -0.03 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.06 -0.02 0.00 -0.03 -0.02 0.01 0.05 0.02 -0.01 11 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.04 0.32 -0.05 -0.01 0.05 0.04 0.00 -0.03 13 1 -0.08 0.25 0.03 0.00 0.07 0.05 0.00 -0.05 -0.03 14 1 0.05 -0.24 0.02 0.05 -0.01 -0.01 -0.03 0.02 0.00 15 6 0.02 -0.01 0.02 0.00 0.03 -0.02 -0.03 0.01 0.03 16 1 -0.11 0.28 -0.17 0.20 -0.24 0.24 -0.21 -0.28 -0.12 17 1 -0.26 0.10 0.12 0.06 -0.10 -0.21 0.50 -0.10 0.01 18 1 0.05 -0.18 -0.16 -0.16 0.01 0.28 0.23 0.35 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.7122 1518.5527 1655.8944 Red. masses -- 1.0525 1.0555 1.0763 Frc consts -- 1.4078 1.4341 1.7387 IR Inten -- 5.7740 11.0744 180.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 2 1 -0.03 -0.02 -0.03 -0.10 0.15 0.19 0.01 -0.01 -0.01 3 1 0.01 0.02 -0.02 0.37 -0.26 0.21 0.00 0.00 0.00 4 1 -0.01 -0.02 0.02 0.02 -0.37 -0.23 -0.01 0.01 0.01 5 6 0.00 0.00 0.01 -0.01 0.03 -0.03 0.01 -0.01 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.02 -0.02 -0.12 0.04 0.00 0.01 -0.07 0.00 0.01 8 1 -0.08 0.10 -0.03 -0.03 -0.01 0.01 -0.01 0.01 -0.01 9 6 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.04 0.01 0.00 10 1 -0.02 0.08 -0.03 0.00 -0.02 0.00 0.07 -0.06 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 13 1 0.16 0.37 0.53 0.00 0.03 0.02 0.01 0.00 0.01 14 1 0.51 0.25 -0.14 0.03 0.00 -0.01 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 16 1 -0.02 -0.01 -0.02 0.29 -0.18 0.31 0.00 0.01 0.00 17 1 0.05 0.00 0.03 -0.06 -0.09 -0.23 0.00 0.01 0.01 18 1 0.03 0.04 -0.03 -0.24 -0.03 0.39 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 21 1 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.51 -0.85 -0.07 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 49 50 51 A A A Frequencies -- 3008.1060 3053.1634 3054.0918 Red. masses -- 1.0827 1.0343 1.0357 Frc consts -- 5.7721 5.6806 5.6916 IR Inten -- 34.8759 23.6797 12.9780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 2 1 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 0.51 -0.34 3 1 0.00 0.00 0.00 0.01 0.04 0.03 -0.11 -0.36 -0.26 4 1 0.00 0.00 0.00 -0.05 0.01 -0.02 0.49 -0.08 0.23 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 0.01 -0.05 0.00 0.00 -0.05 0.00 8 1 -0.01 -0.03 -0.06 0.00 0.02 0.03 0.00 0.02 0.04 9 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.18 0.21 0.95 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.04 -0.03 0.02 0.00 0.00 0.00 12 1 -0.01 -0.04 -0.01 0.05 0.62 0.11 0.01 0.06 0.01 13 1 0.03 0.02 -0.02 -0.38 -0.18 0.26 -0.04 -0.02 0.02 14 1 -0.01 -0.01 -0.05 -0.08 -0.10 -0.57 -0.01 -0.01 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.13 -0.02 -0.12 17 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.16 0.08 18 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.15 0.05 -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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.6360 3068.8592 3121.0173 Red. masses -- 1.0361 1.0591 1.1047 Frc consts -- 5.7108 5.8766 6.3398 IR Inten -- 14.7642 15.0801 6.7505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 2 1 0.00 0.16 -0.11 0.00 0.05 -0.04 0.00 0.02 -0.01 3 1 -0.03 -0.11 -0.09 -0.01 -0.05 -0.04 -0.01 -0.03 -0.02 4 1 0.15 -0.03 0.07 0.07 -0.01 0.03 -0.05 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.01 -0.04 0.05 0.00 -0.08 -0.05 7 1 0.01 -0.14 0.01 -0.05 0.73 -0.07 -0.05 0.62 -0.08 8 1 0.01 0.05 0.10 -0.06 -0.28 -0.56 0.07 0.31 0.67 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.03 0.00 -0.01 -0.03 0.01 0.01 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.12 -0.02 13 1 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.03 -0.01 0.03 14 1 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.01 -0.10 15 6 -0.01 -0.03 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 16 1 -0.40 0.07 0.39 -0.07 0.01 0.07 0.01 0.00 -0.01 17 1 0.09 0.46 -0.25 0.01 0.06 -0.03 -0.01 -0.04 0.02 18 1 0.44 -0.16 0.23 0.09 -0.03 0.05 0.06 -0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3129.5063 3135.3181 3137.9553 Red. masses -- 1.1022 1.1026 1.1029 Frc consts -- 6.3599 6.3860 6.3983 IR Inten -- 8.7888 18.6739 18.1232 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.04 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.03 0.59 -0.40 0.00 -0.02 0.01 0.00 -0.03 0.02 3 1 0.06 0.14 0.13 -0.01 -0.02 -0.02 -0.01 -0.05 -0.04 4 1 -0.58 0.08 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.03 0.00 -0.01 0.10 -0.01 0.00 -0.02 0.00 8 1 -0.01 -0.02 -0.04 0.01 0.05 0.10 0.00 -0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.06 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.07 -0.04 0.00 0.01 0.00 12 1 0.00 0.01 0.00 0.05 0.73 0.12 -0.01 -0.09 -0.02 13 1 0.00 0.00 0.00 0.22 0.09 -0.15 -0.04 -0.02 0.03 14 1 0.00 0.00 0.01 0.08 0.08 0.56 -0.01 -0.01 -0.05 15 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.08 -0.01 0.04 16 1 0.01 0.00 -0.02 0.06 -0.01 -0.06 0.56 -0.10 -0.55 17 1 -0.02 -0.10 0.06 0.00 0.01 0.00 0.05 0.35 -0.17 18 1 0.13 -0.04 0.07 0.08 -0.03 0.04 0.37 -0.13 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3141.9145 3144.4262 3147.8028 Red. masses -- 1.1025 1.1033 1.1025 Frc consts -- 6.4126 6.4275 6.4365 IR Inten -- 14.8713 19.3580 13.7066 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 -0.06 -0.05 2 1 0.01 0.12 -0.08 0.00 0.01 -0.01 0.00 0.15 -0.12 3 1 0.01 0.02 0.02 0.00 0.01 0.01 0.19 0.66 0.49 4 1 -0.12 0.02 -0.05 -0.01 0.00 0.00 0.43 -0.08 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 -0.01 0.00 0.02 0.00 0.00 0.04 0.00 8 1 0.00 0.02 0.04 0.00 0.00 -0.01 0.01 0.02 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 -0.05 -0.03 0.08 0.00 0.00 0.00 12 1 0.00 0.03 0.00 0.00 0.12 0.04 0.00 0.01 0.00 13 1 -0.04 -0.02 0.03 0.64 0.30 -0.40 -0.01 0.00 0.00 14 1 0.01 0.01 0.07 -0.09 -0.09 -0.54 0.00 0.00 0.01 15 6 0.03 -0.07 0.05 0.00 -0.01 0.01 -0.01 0.00 0.00 16 1 0.04 -0.02 -0.02 0.02 0.00 -0.02 0.03 -0.01 -0.03 17 1 0.12 0.62 -0.32 0.01 0.06 -0.03 0.00 0.02 -0.01 18 1 -0.56 0.18 -0.29 -0.04 0.01 -0.02 0.03 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 763.470501438.692801765.11751 X 0.99998 -0.00281 -0.00615 Y 0.00296 0.99967 0.02567 Z 0.00607 -0.02569 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11345 0.06020 0.04907 Rotational constants (GHZ): 2.36387 1.25443 1.02245 1 imaginary frequencies ignored. Zero-point vibrational energy 484162.4 (Joules/Mol) 115.71759 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.20 188.55 313.95 327.37 342.84 (Kelvin) 382.24 412.33 438.67 498.20 543.15 568.33 582.49 711.63 751.42 780.26 834.08 1134.13 1226.09 1272.39 1312.40 1330.95 1370.75 1423.05 1475.04 1503.10 1548.08 1570.68 1588.33 1710.19 1767.31 1792.36 1818.85 1900.15 1908.02 1952.06 1995.16 2020.36 2030.36 2052.15 2116.03 2134.59 2140.90 2150.36 2162.33 2167.82 2184.86 2382.46 4327.99 4392.82 4394.15 4400.69 4415.40 4490.44 4502.66 4511.02 4514.81 4520.51 4524.12 4528.98 Zero-point correction= 0.184408 (Hartree/Particle) Thermal correction to Energy= 0.194355 Thermal correction to Enthalpy= 0.195299 Thermal correction to Gibbs Free Energy= 0.149630 Sum of electronic and zero-point Energies= -461.821345 Sum of electronic and thermal Energies= -461.811398 Sum of electronic and thermal Enthalpies= -461.810454 Sum of electronic and thermal Free Energies= -461.856123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.960 38.283 96.120 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.051 Vibrational 120.182 32.321 25.121 Vibration 1 0.601 1.960 3.774 Vibration 2 0.612 1.922 2.931 Vibration 3 0.646 1.813 1.974 Vibration 4 0.651 1.799 1.898 Vibration 5 0.656 1.782 1.816 Vibration 6 0.671 1.736 1.624 Vibration 7 0.684 1.699 1.494 Vibration 8 0.696 1.664 1.390 Vibration 9 0.724 1.583 1.183 Vibration 10 0.748 1.518 1.049 Vibration 11 0.762 1.481 0.981 Vibration 12 0.770 1.460 0.945 Vibration 13 0.850 1.262 0.672 Vibration 14 0.877 1.201 0.605 Vibration 15 0.897 1.157 0.560 Vibration 16 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.149726D-68 -68.824702 -158.474734 Total V=0 0.992604D+16 15.996776 36.833938 Vib (Bot) 0.248885D-82 -82.604002 -190.202743 Vib (Bot) 1 0.242291D+01 0.384337 0.884969 Vib (Bot) 2 0.155525D+01 0.191800 0.441635 Vib (Bot) 3 0.907170D+00 -0.042311 -0.097426 Vib (Bot) 4 0.866564D+00 -0.062199 -0.143219 Vib (Bot) 5 0.823514D+00 -0.084329 -0.194174 Vib (Bot) 6 0.729042D+00 -0.137248 -0.316025 Vib (Bot) 7 0.668523D+00 -0.174884 -0.402685 Vib (Bot) 8 0.622023D+00 -0.206194 -0.474779 Vib (Bot) 9 0.534113D+00 -0.272367 -0.627148 Vib (Bot) 10 0.479781D+00 -0.318957 -0.734426 Vib (Bot) 11 0.452862D+00 -0.344034 -0.792168 Vib (Bot) 12 0.438686D+00 -0.357846 -0.823970 Vib (Bot) 13 0.333878D+00 -0.476412 -1.096980 Vib (Bot) 14 0.308423D+00 -0.510854 -1.176284 Vib (Bot) 15 0.291514D+00 -0.535341 -1.232668 Vib (Bot) 16 0.262931D+00 -0.580158 -1.335863 Vib (V=0) 0.164997D+03 2.217477 5.105929 Vib (V=0) 1 0.297396D+01 0.473335 1.089895 Vib (V=0) 2 0.213365D+01 0.329122 0.757832 Vib (V=0) 3 0.153584D+01 0.186345 0.429075 Vib (V=0) 4 0.150047D+01 0.176226 0.405776 Vib (V=0) 5 0.146342D+01 0.165369 0.380775 Vib (V=0) 6 0.138403D+01 0.141144 0.324996 Vib (V=0) 7 0.133482D+01 0.125422 0.288796 Vib (V=0) 8 0.129807D+01 0.113297 0.260877 Vib (V=0) 9 0.123163D+01 0.090479 0.208335 Vib (V=0) 10 0.119296D+01 0.076625 0.176435 Vib (V=0) 11 0.117460D+01 0.069890 0.160927 Vib (V=0) 12 0.116517D+01 0.066388 0.152864 Vib (V=0) 13 0.110123D+01 0.041877 0.096425 Vib (V=0) 14 0.108747D+01 0.036419 0.083857 Vib (V=0) 15 0.107877D+01 0.032931 0.075826 Vib (V=0) 16 0.106492D+01 0.027316 0.062898 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.498441D+06 5.697613 13.119240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000576 0.000002580 -0.000000609 2 1 -0.000000406 0.000000404 0.000000579 3 1 0.000001688 0.000001687 0.000001904 4 1 -0.000000320 0.000003274 0.000001108 5 6 0.000006466 0.000010186 -0.000001710 6 6 0.000001744 -0.000000698 -0.000005083 7 1 -0.000002475 -0.000002361 0.000001036 8 1 0.000000817 -0.000001294 0.000001062 9 6 -0.000009488 0.000004648 0.000005889 10 1 0.000000897 0.000000852 -0.000003181 11 6 0.000001066 -0.000001918 -0.000002848 12 1 -0.000002248 -0.000003547 -0.000002176 13 1 0.000000672 -0.000003596 -0.000001334 14 1 0.000000011 -0.000003989 -0.000000500 15 6 -0.000001504 0.000004947 -0.000000836 16 1 -0.000001191 0.000001924 -0.000001190 17 1 -0.000002696 0.000001772 -0.000000689 18 1 -0.000001991 0.000004024 -0.000000460 19 8 0.000002579 0.000007396 0.000017259 20 8 0.000002707 -0.000016106 -0.000018356 21 1 -0.000007142 -0.000002844 0.000013358 22 8 0.000010238 -0.000007341 -0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018356 RMS 0.000005341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022604 RMS 0.000004358 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.51721 0.00240 0.00262 0.00318 0.00419 Eigenvalues --- 0.00739 0.03301 0.03673 0.03830 0.04227 Eigenvalues --- 0.04367 0.04429 0.04499 0.04523 0.04563 Eigenvalues --- 0.04613 0.04793 0.06100 0.06783 0.07033 Eigenvalues --- 0.07634 0.08294 0.08882 0.11373 0.12204 Eigenvalues --- 0.12299 0.12639 0.13358 0.13897 0.14287 Eigenvalues --- 0.14514 0.14948 0.15334 0.15891 0.18218 Eigenvalues --- 0.19977 0.21490 0.24281 0.25586 0.27173 Eigenvalues --- 0.28292 0.29037 0.30081 0.31512 0.32928 Eigenvalues --- 0.33783 0.34017 0.34129 0.34187 0.34217 Eigenvalues --- 0.34303 0.34356 0.34404 0.34814 0.34850 Eigenvalues --- 0.34924 0.37210 0.40169 0.65630 1.06525 Eigenvectors required to have negative eigenvalues: R21 R20 A15 D49 A11 1 -0.78072 0.25126 0.20390 0.18293 0.17452 A37 D29 R13 A17 D28 1 0.13575 -0.12991 -0.12789 -0.11885 -0.11062 Angle between quadratic step and forces= 64.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012399 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R2 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86998 0.00000 0.00000 0.00000 0.00000 2.86998 R5 2.90259 0.00000 0.00000 0.00000 0.00000 2.90259 R6 2.87434 0.00000 0.00000 0.00000 0.00000 2.87435 R7 2.74057 -0.00002 0.00000 -0.00003 -0.00003 2.74054 R8 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R9 2.06016 0.00000 0.00000 0.00001 0.00001 2.06016 R10 2.91784 0.00000 0.00000 -0.00003 -0.00003 2.91782 R11 2.07237 0.00000 0.00000 0.00001 0.00001 2.07238 R12 2.88471 0.00000 0.00000 0.00002 0.00002 2.88474 R13 2.62908 0.00000 0.00000 -0.00002 -0.00002 2.62905 R14 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R15 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R16 2.05913 0.00000 0.00000 0.00000 0.00000 2.05914 R17 2.05911 0.00000 0.00000 0.00000 0.00000 2.05912 R18 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R19 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R20 2.60211 -0.00002 0.00000 -0.00007 -0.00007 2.60204 R21 2.03678 -0.00001 0.00000 -0.00006 -0.00006 2.03671 A1 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A2 1.89569 0.00000 0.00000 0.00000 0.00000 1.89569 A3 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A4 1.90054 0.00000 0.00000 0.00000 0.00000 1.90054 A5 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A6 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A7 1.94296 0.00000 0.00000 0.00002 0.00002 1.94298 A8 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 A9 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A10 1.94936 0.00000 0.00000 -0.00001 -0.00001 1.94935 A11 1.90995 0.00000 0.00000 0.00001 0.00001 1.90996 A12 1.78868 0.00000 0.00000 -0.00001 -0.00001 1.78867 A13 1.88181 0.00000 0.00000 0.00000 0.00000 1.88181 A14 1.93171 0.00000 0.00000 0.00000 0.00000 1.93171 A15 2.01239 0.00000 0.00000 -0.00005 -0.00005 2.01234 A16 1.88003 0.00000 0.00000 -0.00002 -0.00002 1.88001 A17 1.88220 0.00000 0.00000 0.00006 0.00006 1.88226 A18 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A19 1.90807 0.00000 0.00000 0.00004 0.00004 1.90812 A20 1.92821 0.00000 0.00000 0.00003 0.00003 1.92824 A21 1.92066 0.00001 0.00000 0.00001 0.00001 1.92068 A22 1.91058 0.00000 0.00000 -0.00003 -0.00003 1.91054 A23 1.92389 0.00000 0.00000 0.00000 0.00000 1.92390 A24 1.87225 -0.00001 0.00000 -0.00005 -0.00005 1.87220 A25 1.91208 0.00000 0.00000 -0.00002 -0.00002 1.91206 A26 1.92742 0.00000 0.00000 0.00000 0.00000 1.92742 A27 1.92493 0.00000 0.00000 -0.00001 -0.00001 1.92493 A28 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A29 1.90692 0.00000 0.00000 0.00001 0.00001 1.90693 A30 1.89682 0.00000 0.00000 0.00001 0.00001 1.89683 A31 1.94209 0.00000 0.00000 0.00000 0.00000 1.94209 A32 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A33 1.92389 0.00000 0.00000 0.00000 0.00000 1.92390 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A36 1.89323 0.00000 0.00000 0.00000 0.00000 1.89323 A37 1.92001 -0.00002 0.00000 0.00002 0.00002 1.92003 A38 1.78890 0.00001 0.00000 0.00013 0.00013 1.78904 D1 -0.98965 0.00000 0.00000 0.00002 0.00002 -0.98963 D2 1.20159 0.00000 0.00000 0.00001 0.00001 1.20161 D3 -3.10904 0.00000 0.00000 0.00000 0.00000 -3.10905 D4 1.09772 0.00000 0.00000 0.00002 0.00002 1.09773 D5 -2.99423 0.00000 0.00000 0.00001 0.00001 -2.99421 D6 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02168 D7 -3.08291 0.00000 0.00000 0.00002 0.00002 -3.08290 D8 -0.89167 0.00000 0.00000 0.00002 0.00002 -0.89166 D9 1.08088 0.00000 0.00000 0.00000 0.00000 1.08087 D10 1.51639 0.00000 0.00000 0.00004 0.00004 1.51643 D11 -0.53578 0.00000 0.00000 0.00006 0.00006 -0.53572 D12 -2.66320 0.00000 0.00000 0.00009 0.00009 -2.66311 D13 -0.67409 0.00000 0.00000 0.00004 0.00004 -0.67405 D14 -2.72627 0.00000 0.00000 0.00006 0.00006 -2.72621 D15 1.42950 0.00000 0.00000 0.00009 0.00009 1.42959 D16 -2.64227 0.00000 0.00000 0.00005 0.00005 -2.64222 D17 1.58874 0.00000 0.00000 0.00007 0.00007 1.58881 D18 -0.53868 0.00000 0.00000 0.00010 0.00010 -0.53858 D19 -3.09587 0.00000 0.00000 0.00003 0.00003 -3.09584 D20 -0.99623 0.00000 0.00000 0.00002 0.00002 -0.99621 D21 1.08720 0.00000 0.00000 0.00002 0.00002 1.08722 D22 -0.90817 0.00000 0.00000 0.00004 0.00004 -0.90813 D23 1.19147 0.00000 0.00000 0.00003 0.00003 1.19151 D24 -3.00828 0.00000 0.00000 0.00004 0.00004 -3.00825 D25 1.13474 0.00000 0.00000 0.00004 0.00004 1.13478 D26 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04877 D27 -0.96537 0.00000 0.00000 0.00003 0.00003 -0.96534 D28 1.18339 0.00000 0.00000 -0.00008 -0.00008 1.18332 D29 -0.95563 -0.00001 0.00000 -0.00010 -0.00010 -0.95573 D30 -3.02652 -0.00001 0.00000 -0.00009 -0.00009 -3.02661 D31 -0.75765 0.00000 0.00000 0.00011 0.00011 -0.75754 D32 -2.86127 0.00000 0.00000 0.00011 0.00011 -2.86116 D33 1.35770 0.00000 0.00000 0.00015 0.00015 1.35785 D34 1.34572 0.00000 0.00000 0.00013 0.00013 1.34585 D35 -0.75789 0.00000 0.00000 0.00013 0.00013 -0.75777 D36 -2.82211 0.00000 0.00000 0.00017 0.00017 -2.82194 D37 -2.91727 0.00000 0.00000 0.00014 0.00014 -2.91713 D38 1.26230 0.00000 0.00000 0.00014 0.00014 1.26243 D39 -0.80192 0.00000 0.00000 0.00018 0.00018 -0.80174 D40 1.14351 0.00000 0.00000 0.00000 0.00000 1.14350 D41 -3.05295 0.00000 0.00000 0.00000 0.00000 -3.05296 D42 -0.95609 0.00000 0.00000 0.00000 0.00000 -0.95608 D43 -0.95861 0.00000 0.00000 -0.00005 -0.00005 -0.95867 D44 1.12811 0.00000 0.00000 -0.00005 -0.00005 1.12806 D45 -3.05821 0.00000 0.00000 -0.00004 -0.00004 -3.05825 D46 -3.04610 0.00000 0.00000 0.00000 0.00000 -3.04610 D47 -0.95937 0.00000 0.00000 0.00000 0.00000 -0.95938 D48 1.13749 0.00000 0.00000 0.00000 0.00000 1.13750 D49 1.55669 -0.00002 0.00000 -0.00029 -0.00029 1.55641 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-6.007232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.536 -DE/DX = 0.0 ! ! R6 R(5,15) 1.521 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4502 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5441 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5265 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3912 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.377 -DE/DX = 0.0 ! ! R21 R(20,21) 1.0778 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5065 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6149 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8929 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2469 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5697 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3237 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6123 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.9363 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6899 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.432 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.484 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8198 -DE/DX = 0.0 ! ! A14 A(5,6,8) 110.6787 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.3015 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7175 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8421 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2145 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3246 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4783 -DE/DX = 0.0 ! ! A21 A(6,9,22) 110.0459 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.4679 -DE/DX = 0.0 ! ! A23 A(10,9,22) 110.231 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.272 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.5543 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4329 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2906 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.59 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.2585 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6799 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.2737 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6806 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.231 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6932 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4236 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4739 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.0084 -DE/DX = 0.0 ! ! A38 A(19,20,21) 102.4967 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -56.7027 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.8461 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.1351 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.8945 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.5567 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.5379 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -176.638 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -51.0892 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.9296 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 86.883 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -30.6979 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -152.5901 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -38.6227 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -156.2036 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 81.9042 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -151.3911 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 91.028 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -30.8643 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.3803 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -57.0797 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 62.2921 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.0342 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.2664 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.3618 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 65.0159 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.6835 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.3117 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 67.8034 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -54.7537 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -173.4068 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -43.4104 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -163.9387 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 77.7904 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 77.1043 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -43.424 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -161.6949 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -167.1473 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 72.3244 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -45.9465 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.5181 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -174.9213 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -54.7798 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -54.9245 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 64.6361 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -175.2223 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -174.5287 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -54.9681 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 65.1734 -DE/DX = 0.0 ! ! 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AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 8 days 4 hours 24 minutes 31.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 31 03:24:16 2018.