Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182058/Gau-55104.inp" -scrdir="/scratch/8182058/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 55109. 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 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-ts56.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) 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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.7077 0.45209 1.32471 1 -1.49739 0.00371 2.3022 1 -1.36674 1.489 1.33228 1 -2.79131 0.45696 1.16858 6 -1.04618 -0.37498 0.2149 6 0.52477 -0.24254 0.30677 1 0.79598 -0.31451 1.37201 6 1.06598 1.04683 -0.29067 1 -0.08645 1.49994 -0.93304 1 1.69912 0.86104 -1.16075 6 1.55443 2.13511 0.63353 1 2.47791 1.81575 1.14269 1 1.78569 3.05213 0.08073 1 0.82205 2.38213 1.41078 6 -1.51798 -1.83065 0.26625 1 -1.1733 -2.39 -0.60613 1 -1.13369 -2.32126 1.16655 1 -2.6121 -1.85601 0.29435 8 -1.45238 0.07657 -1.09228 8 -1.21653 1.4732 -1.2065 8 1.06122 -1.38295 -0.36905 8 2.50717 -1.35487 -0.13309 1 2.6445 -2.28969 0.10417 Add virtual bond connecting atoms O20 and H9 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5341 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5792 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5311 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4414 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1016 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5206 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.43 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.092 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.509 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.163 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0921 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.421 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4653 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8178 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6025 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9962 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8145 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.4868 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.0287 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.9788 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.8207 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.4478 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.602 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.8678 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.9704 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1985 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.7228 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 106.1883 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.3471 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.2119 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 110.9161 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.0329 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 119.0841 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.0254 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.1988 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.2843 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 112.3665 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.3914 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.3156 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.0731 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.2784 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.2082 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.3202 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4541 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.908 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6186 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.5132 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 99.4958 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 106.1878 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.2034 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.3843 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 56.7684 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 172.0394 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.091 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.2438 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -66.4852 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.63 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -62.2172 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 53.0538 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 42.7555 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -79.493 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 158.2564 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -81.3705 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 156.3809 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 34.1303 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 164.49 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 42.2414 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -80.0091 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 171.3722 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.274 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 51.0377 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -64.9678 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 55.386 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 174.6977 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 51.5223 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 171.8761 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -68.8122 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 53.4614 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.3585 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 172.8853 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -115.492 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 106.1514 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 124.0151 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) -14.3415 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 4.1091 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -134.2475 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -172.7294 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -57.9175 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 63.2545 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 68.7796 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -172.2 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -50.8458 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -68.3939 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 50.6265 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 171.9807 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) 54.8679 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 133.992 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. 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 -1.707704 0.452094 1.324705 2 1 0 -1.497385 0.003705 2.302197 3 1 0 -1.366738 1.489001 1.332279 4 1 0 -2.791309 0.456963 1.168576 5 6 0 -1.046179 -0.374984 0.214903 6 6 0 0.524770 -0.242536 0.306766 7 1 0 0.795975 -0.314511 1.372010 8 6 0 1.065976 1.046834 -0.290670 9 1 0 -0.086451 1.499936 -0.933037 10 1 0 1.699122 0.861038 -1.160746 11 6 0 1.554434 2.135112 0.633525 12 1 0 2.477914 1.815745 1.142688 13 1 0 1.785689 3.052130 0.080730 14 1 0 0.822054 2.382131 1.410783 15 6 0 -1.517975 -1.830646 0.266253 16 1 0 -1.173304 -2.389995 -0.606134 17 1 0 -1.133692 -2.321261 1.166548 18 1 0 -2.612100 -1.856005 0.294354 19 8 0 -1.452383 0.076568 -1.092276 20 8 0 -1.216530 1.473196 -1.206500 21 8 0 1.061222 -1.382947 -0.369048 22 8 0 2.507166 -1.354872 -0.133090 23 1 0 2.644500 -2.289686 0.104169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095800 0.000000 3 H 1.091555 1.778739 0.000000 4 H 1.094806 1.778982 1.766721 0.000000 5 C 1.534058 2.168822 2.196754 2.155715 0.000000 6 C 2.550030 2.851577 2.761829 3.496912 1.579197 7 H 2.618841 2.495197 2.816303 3.674937 2.176255 8 C 3.264422 3.792347 2.957630 4.166053 2.595837 9 H 2.970494 3.833560 2.602097 3.580618 2.398785 10 H 4.236882 4.790058 4.001126 5.074740 3.310111 11 C 3.735214 4.079333 3.072289 4.689131 3.638546 12 H 4.405913 4.520061 3.863166 5.441661 4.251977 13 H 4.528957 5.000639 3.734641 5.372822 4.447762 14 H 3.183100 3.439670 2.365302 4.101381 3.538659 15 C 2.523335 2.740499 3.489891 2.769246 1.531072 16 H 3.477239 3.780637 4.340676 3.724608 2.179571 17 H 2.836547 2.612937 3.820978 3.235155 2.168244 18 H 2.684563 2.955088 3.717160 2.479153 2.156813 19 O 2.459269 3.395553 2.807271 2.654972 1.441394 20 O 2.773247 3.814346 2.543268 3.025499 2.337771 21 O 3.728690 3.950294 4.127661 4.537791 2.407930 22 O 4.812008 4.879834 5.024147 5.748993 3.702370 23 H 5.286657 5.219787 5.645951 6.182642 4.159262 6 7 8 9 10 6 C 0.000000 7 H 1.101579 0.000000 8 C 1.520628 2.165794 0.000000 9 H 2.224165 3.063354 1.395000 0.000000 10 H 2.179580 2.934696 1.091983 1.910056 0.000000 11 C 2.611549 2.668571 1.508999 2.355858 2.205359 12 H 2.958050 2.723876 2.153905 3.314263 2.612239 13 H 3.534945 3.739146 2.162669 2.634756 2.519849 14 H 2.862885 2.697047 2.176570 2.664046 3.113797 15 C 2.587768 2.979216 3.907283 3.818420 4.430711 16 H 2.885901 3.478325 4.114084 4.052120 4.373516 17 H 2.794784 2.791572 4.278561 4.484029 4.854705 18 H 3.527519 3.892624 4.721967 4.375812 5.299648 19 O 2.443006 3.358685 2.815337 1.979167 3.248394 20 O 2.875037 3.727571 2.496069 1.163003 2.979573 21 O 1.430050 2.059902 2.431049 3.153768 2.463569 22 O 2.315310 2.505165 2.805361 3.939123 2.572794 23 H 2.953832 2.987605 3.712142 4.784885 3.524317 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 H 1.095437 1.770756 0.000000 14 H 1.096143 1.770463 1.773847 0.000000 15 C 5.030092 5.480094 5.898315 4.953097 0.000000 16 H 5.427145 5.837638 6.232507 5.551810 1.092121 17 H 5.231577 5.491729 6.210887 5.099656 1.094946 18 H 5.779624 6.333219 6.593631 5.567910 1.094780 19 O 4.031990 4.844279 4.551376 4.093164 2.342513 20 O 3.391470 4.391462 3.628128 3.439790 3.629772 21 O 3.691226 3.811036 4.516311 4.171428 2.693752 22 O 3.698024 3.417788 4.470785 4.380449 4.072787 23 H 4.587734 4.238023 5.410462 5.182125 4.190846 16 17 18 19 20 16 H 0.000000 17 H 1.774456 0.000000 18 H 1.779370 1.778448 0.000000 19 O 2.529457 3.309597 2.646228 0.000000 20 O 3.909802 4.476173 3.909445 1.421001 0.000000 21 O 2.462410 2.838333 3.762603 2.995238 3.747937 22 O 3.852416 3.984823 5.161466 4.318227 4.797509 23 H 3.884613 3.924842 5.277887 4.880071 5.548395 21 22 23 21 O 0.000000 22 O 1.465339 0.000000 23 H 1.884908 0.974182 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707704 0.452094 1.324705 2 1 0 -1.497385 0.003705 2.302197 3 1 0 -1.366738 1.489001 1.332279 4 1 0 -2.791309 0.456963 1.168576 5 6 0 -1.046179 -0.374984 0.214903 6 6 0 0.524770 -0.242536 0.306766 7 1 0 0.795975 -0.314511 1.372010 8 6 0 1.065976 1.046834 -0.290670 9 1 0 -0.086451 1.499936 -0.933037 10 1 0 1.699122 0.861038 -1.160746 11 6 0 1.554434 2.135112 0.633525 12 1 0 2.477914 1.815745 1.142688 13 1 0 1.785689 3.052130 0.080730 14 1 0 0.822054 2.382131 1.410783 15 6 0 -1.517975 -1.830646 0.266253 16 1 0 -1.173304 -2.389995 -0.606134 17 1 0 -1.133692 -2.321261 1.166548 18 1 0 -2.612100 -1.856005 0.294354 19 8 0 -1.452383 0.076568 -1.092276 20 8 0 -1.216530 1.473196 -1.206500 21 8 0 1.061222 -1.382947 -0.369048 22 8 0 2.507166 -1.354872 -0.133090 23 1 0 2.644500 -2.289686 0.104169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4821819 1.1654200 0.8541006 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.0032836181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.9877177651 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.133912732 A.U. after 19 cycles NFock= 19 Conv=0.36D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10864676D+03 **** Warning!!: The largest beta MO coefficient is 0.11245730D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.55D-01 9.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.25D-03 1.57D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.03D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.19D-06 3.21D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-07 4.07D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.84D-09 3.65D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.18D-11 3.32D-07. 52 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.21D-13 3.21D-08. 12 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 6.87D-15 3.89D-09. 12 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 9.95D-15 4.10D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.93D-15 2.00D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.46D-15 2.59D-09. 2 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 546 with 72 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32466 -19.32217 -19.31183 -19.30129 -10.36891 Alpha occ. eigenvalues -- -10.36216 -10.31820 -10.29630 -10.28638 -10.28582 Alpha occ. eigenvalues -- -1.23204 -1.22180 -1.03631 -0.99165 -0.90603 Alpha occ. eigenvalues -- -0.86619 -0.79895 -0.78726 -0.71083 -0.68098 Alpha occ. eigenvalues -- -0.62548 -0.59731 -0.58754 -0.57516 -0.56046 Alpha occ. eigenvalues -- -0.53895 -0.52847 -0.51637 -0.49914 -0.48483 Alpha occ. eigenvalues -- -0.48151 -0.47524 -0.46937 -0.45948 -0.44377 Alpha occ. eigenvalues -- -0.43220 -0.41835 -0.41082 -0.36202 -0.34521 Alpha occ. eigenvalues -- -0.30064 Alpha virt. eigenvalues -- 0.02479 0.03327 0.03501 0.04157 0.04875 Alpha virt. eigenvalues -- 0.05357 0.05411 0.05885 0.06358 0.07233 Alpha virt. eigenvalues -- 0.07526 0.07879 0.08382 0.08690 0.09892 Alpha virt. eigenvalues -- 0.10816 0.11278 0.11428 0.11910 0.12216 Alpha virt. eigenvalues -- 0.12433 0.12572 0.12974 0.14135 0.14230 Alpha virt. eigenvalues -- 0.14494 0.14635 0.15182 0.15319 0.15876 Alpha virt. eigenvalues -- 0.16541 0.16825 0.17336 0.17501 0.17647 Alpha virt. eigenvalues -- 0.18326 0.18718 0.19736 0.20038 0.20206 Alpha virt. eigenvalues -- 0.21251 0.21539 0.22300 0.22743 0.23237 Alpha virt. eigenvalues -- 0.23554 0.24437 0.25060 0.25134 0.25903 Alpha virt. eigenvalues -- 0.26171 0.26374 0.27074 0.27181 0.27572 Alpha virt. eigenvalues -- 0.27833 0.28392 0.28879 0.29200 0.30072 Alpha virt. eigenvalues -- 0.30535 0.31299 0.31431 0.32193 0.32631 Alpha virt. eigenvalues -- 0.32726 0.33337 0.33749 0.33929 0.34823 Alpha virt. eigenvalues -- 0.35124 0.35683 0.36269 0.36400 0.36877 Alpha virt. eigenvalues -- 0.37095 0.37613 0.37744 0.38383 0.38654 Alpha virt. eigenvalues -- 0.39238 0.40046 0.40235 0.40357 0.40405 Alpha virt. eigenvalues -- 0.41146 0.41319 0.41737 0.42049 0.43114 Alpha virt. eigenvalues -- 0.43312 0.43505 0.44004 0.44699 0.44880 Alpha virt. eigenvalues -- 0.45358 0.45477 0.46625 0.46930 0.47325 Alpha virt. eigenvalues -- 0.47486 0.47999 0.48400 0.48822 0.49013 Alpha virt. eigenvalues -- 0.49840 0.50336 0.51270 0.51501 0.52199 Alpha virt. eigenvalues -- 0.52662 0.53044 0.53253 0.53330 0.54005 Alpha virt. eigenvalues -- 0.54655 0.55138 0.55725 0.56375 0.56899 Alpha virt. eigenvalues -- 0.57316 0.58223 0.58617 0.59278 0.59518 Alpha virt. eigenvalues -- 0.59914 0.60568 0.60799 0.61673 0.62126 Alpha virt. eigenvalues -- 0.62663 0.63043 0.63269 0.64438 0.64663 Alpha virt. eigenvalues -- 0.65553 0.66256 0.66535 0.66987 0.67891 Alpha virt. eigenvalues -- 0.68761 0.68948 0.70148 0.71006 0.71346 Alpha virt. eigenvalues -- 0.71641 0.72331 0.73570 0.74123 0.74981 Alpha virt. eigenvalues -- 0.75185 0.76268 0.76517 0.77230 0.77648 Alpha virt. eigenvalues -- 0.78127 0.78490 0.79161 0.80180 0.81046 Alpha virt. eigenvalues -- 0.81249 0.82012 0.82117 0.82824 0.83846 Alpha virt. eigenvalues -- 0.83904 0.84594 0.85437 0.85529 0.86295 Alpha virt. eigenvalues -- 0.86983 0.87908 0.88209 0.88417 0.89198 Alpha virt. eigenvalues -- 0.89995 0.90563 0.90822 0.91424 0.91638 Alpha virt. eigenvalues -- 0.92570 0.92770 0.93645 0.93957 0.94651 Alpha virt. eigenvalues -- 0.94816 0.95366 0.96509 0.97170 0.97320 Alpha virt. eigenvalues -- 0.97755 0.98196 0.98647 0.99441 1.00204 Alpha virt. eigenvalues -- 1.00624 1.00757 1.01298 1.02020 1.02494 Alpha virt. eigenvalues -- 1.03059 1.03612 1.04631 1.05322 1.05720 Alpha virt. eigenvalues -- 1.06726 1.07471 1.07548 1.08261 1.08933 Alpha virt. eigenvalues -- 1.09347 1.10097 1.10395 1.10977 1.11843 Alpha virt. eigenvalues -- 1.12203 1.12867 1.14055 1.14144 1.15097 Alpha virt. eigenvalues -- 1.15311 1.16418 1.16607 1.17199 1.18364 Alpha virt. eigenvalues -- 1.19090 1.19189 1.20327 1.20831 1.21199 Alpha virt. eigenvalues -- 1.21712 1.22643 1.23580 1.24201 1.25071 Alpha virt. eigenvalues -- 1.25509 1.25768 1.27202 1.27510 1.29409 Alpha virt. eigenvalues -- 1.30031 1.30348 1.30591 1.31561 1.32283 Alpha virt. eigenvalues -- 1.32841 1.33522 1.34443 1.35406 1.35656 Alpha virt. eigenvalues -- 1.36728 1.37280 1.37970 1.38755 1.39836 Alpha virt. eigenvalues -- 1.40162 1.41038 1.41413 1.42249 1.42941 Alpha virt. eigenvalues -- 1.43584 1.44402 1.44635 1.45632 1.46964 Alpha virt. eigenvalues -- 1.47783 1.48082 1.48359 1.49095 1.49526 Alpha virt. eigenvalues -- 1.50013 1.50675 1.51342 1.52008 1.53051 Alpha virt. eigenvalues -- 1.53735 1.54507 1.55369 1.55931 1.56441 Alpha virt. eigenvalues -- 1.57038 1.57401 1.58428 1.58896 1.59371 Alpha virt. eigenvalues -- 1.59463 1.60805 1.61451 1.62445 1.62492 Alpha virt. eigenvalues -- 1.63069 1.63428 1.63920 1.64329 1.65183 Alpha virt. eigenvalues -- 1.65868 1.66197 1.66669 1.67340 1.68219 Alpha virt. eigenvalues -- 1.69492 1.70046 1.70677 1.71422 1.71833 Alpha virt. eigenvalues -- 1.72313 1.73136 1.73938 1.74430 1.75037 Alpha virt. eigenvalues -- 1.75967 1.76765 1.77402 1.77592 1.78303 Alpha virt. eigenvalues -- 1.78544 1.79512 1.80659 1.81277 1.81702 Alpha virt. eigenvalues -- 1.81865 1.83110 1.84045 1.84957 1.86205 Alpha virt. eigenvalues -- 1.86502 1.87886 1.88786 1.89175 1.90261 Alpha virt. eigenvalues -- 1.91154 1.92300 1.92798 1.93546 1.94986 Alpha virt. eigenvalues -- 1.95896 1.97043 1.97356 1.98688 1.98875 Alpha virt. eigenvalues -- 1.99542 2.00472 2.01180 2.01855 2.03759 Alpha virt. eigenvalues -- 2.04062 2.05878 2.07020 2.07659 2.08898 Alpha virt. eigenvalues -- 2.09139 2.10264 2.10603 2.12126 2.12513 Alpha virt. eigenvalues -- 2.12950 2.13374 2.14493 2.15323 2.15412 Alpha virt. eigenvalues -- 2.16734 2.17094 2.18631 2.19487 2.20652 Alpha virt. eigenvalues -- 2.20933 2.22586 2.23967 2.24273 2.25814 Alpha virt. eigenvalues -- 2.26363 2.27820 2.28280 2.29335 2.31523 Alpha virt. eigenvalues -- 2.32427 2.33204 2.33782 2.35650 2.36664 Alpha virt. eigenvalues -- 2.37166 2.37955 2.39037 2.40747 2.41233 Alpha virt. eigenvalues -- 2.42780 2.43913 2.44926 2.44991 2.45749 Alpha virt. eigenvalues -- 2.46645 2.48129 2.49748 2.51880 2.53528 Alpha virt. eigenvalues -- 2.55452 2.56902 2.59267 2.59523 2.61048 Alpha virt. eigenvalues -- 2.62953 2.63632 2.64715 2.66333 2.67297 Alpha virt. eigenvalues -- 2.69400 2.72217 2.72934 2.73795 2.75080 Alpha virt. eigenvalues -- 2.76277 2.78450 2.78938 2.80463 2.81680 Alpha virt. eigenvalues -- 2.84376 2.85678 2.87830 2.90021 2.91600 Alpha virt. eigenvalues -- 2.93720 2.94864 2.96793 2.97520 2.99167 Alpha virt. eigenvalues -- 3.00550 3.02061 3.03531 3.04202 3.06436 Alpha virt. eigenvalues -- 3.09262 3.10952 3.13990 3.14299 3.16063 Alpha virt. eigenvalues -- 3.17133 3.19289 3.22361 3.23409 3.25029 Alpha virt. eigenvalues -- 3.27007 3.27673 3.28735 3.30515 3.32132 Alpha virt. eigenvalues -- 3.34741 3.35332 3.36153 3.37012 3.39307 Alpha virt. eigenvalues -- 3.40656 3.41871 3.44018 3.44746 3.45241 Alpha virt. eigenvalues -- 3.45413 3.46202 3.48466 3.48974 3.49036 Alpha virt. eigenvalues -- 3.50281 3.52160 3.53387 3.54314 3.55850 Alpha virt. eigenvalues -- 3.56317 3.57429 3.58578 3.59579 3.59754 Alpha virt. eigenvalues -- 3.61080 3.61654 3.62671 3.63382 3.64495 Alpha virt. eigenvalues -- 3.65988 3.67399 3.68307 3.69861 3.70465 Alpha virt. eigenvalues -- 3.71257 3.71672 3.72518 3.74567 3.75867 Alpha virt. eigenvalues -- 3.76702 3.77393 3.77949 3.79083 3.80861 Alpha virt. eigenvalues -- 3.80903 3.82950 3.83948 3.84017 3.85655 Alpha virt. eigenvalues -- 3.86942 3.89307 3.90382 3.91101 3.92405 Alpha virt. eigenvalues -- 3.92730 3.93885 3.96079 3.96386 3.96506 Alpha virt. eigenvalues -- 3.96944 3.97614 3.99054 4.00408 4.01270 Alpha virt. eigenvalues -- 4.03622 4.04291 4.05532 4.05959 4.06601 Alpha virt. eigenvalues -- 4.08310 4.09884 4.10460 4.10834 4.12522 Alpha virt. eigenvalues -- 4.13006 4.15158 4.16322 4.18061 4.18639 Alpha virt. eigenvalues -- 4.19549 4.20567 4.22259 4.23016 4.23767 Alpha virt. eigenvalues -- 4.25162 4.25911 4.27681 4.28159 4.30127 Alpha virt. eigenvalues -- 4.31722 4.33157 4.33936 4.34807 4.35907 Alpha virt. eigenvalues -- 4.37124 4.37528 4.40401 4.41863 4.43834 Alpha virt. eigenvalues -- 4.45063 4.45270 4.46326 4.49062 4.49241 Alpha virt. eigenvalues -- 4.51215 4.53288 4.55167 4.55317 4.56175 Alpha virt. eigenvalues -- 4.57262 4.58476 4.60000 4.62829 4.63622 Alpha virt. eigenvalues -- 4.64322 4.64678 4.66994 4.68023 4.69269 Alpha virt. eigenvalues -- 4.70151 4.70635 4.71664 4.73817 4.73997 Alpha virt. eigenvalues -- 4.76232 4.77192 4.78858 4.80879 4.83225 Alpha virt. eigenvalues -- 4.86074 4.86824 4.88492 4.90066 4.90292 Alpha virt. eigenvalues -- 4.92070 4.94422 4.96325 4.97236 4.98305 Alpha virt. eigenvalues -- 4.98745 5.00077 5.00532 5.02484 5.04129 Alpha virt. eigenvalues -- 5.04666 5.06269 5.07527 5.09264 5.10373 Alpha virt. eigenvalues -- 5.11181 5.11446 5.13484 5.13833 5.14601 Alpha virt. eigenvalues -- 5.17370 5.17991 5.19402 5.21135 5.21827 Alpha virt. eigenvalues -- 5.23352 5.24084 5.26595 5.27157 5.28389 Alpha virt. eigenvalues -- 5.30194 5.31523 5.33816 5.33857 5.35498 Alpha virt. eigenvalues -- 5.38859 5.39758 5.41995 5.44652 5.46109 Alpha virt. eigenvalues -- 5.47355 5.49832 5.50671 5.52033 5.52701 Alpha virt. eigenvalues -- 5.57837 5.58414 5.61268 5.62688 5.64064 Alpha virt. eigenvalues -- 5.64670 5.67663 5.72709 5.74808 5.80654 Alpha virt. eigenvalues -- 5.82433 5.83854 5.84597 5.84687 5.89940 Alpha virt. eigenvalues -- 5.92184 5.94419 5.97176 5.98052 5.99176 Alpha virt. eigenvalues -- 6.05095 6.06648 6.09968 6.12136 6.15214 Alpha virt. eigenvalues -- 6.19243 6.27400 6.31221 6.35474 6.38183 Alpha virt. eigenvalues -- 6.39590 6.41936 6.46801 6.50486 6.53006 Alpha virt. eigenvalues -- 6.54665 6.56994 6.57740 6.59445 6.61777 Alpha virt. eigenvalues -- 6.62698 6.66416 6.67922 6.68863 6.72763 Alpha virt. eigenvalues -- 6.73654 6.75984 6.77066 6.79684 6.82618 Alpha virt. eigenvalues -- 6.84234 6.86865 6.92554 6.93133 6.95996 Alpha virt. eigenvalues -- 6.96508 7.02252 7.04005 7.05474 7.07709 Alpha virt. eigenvalues -- 7.09044 7.11185 7.12583 7.14869 7.17545 Alpha virt. eigenvalues -- 7.19081 7.25319 7.26767 7.37299 7.39886 Alpha virt. eigenvalues -- 7.46138 7.52069 7.54834 7.56679 7.63236 Alpha virt. eigenvalues -- 7.69863 7.86155 7.89486 7.98158 8.06108 Alpha virt. eigenvalues -- 8.13923 8.34096 8.46794 14.45584 14.94017 Alpha virt. eigenvalues -- 15.54796 15.75059 17.05882 17.55729 18.02513 Alpha virt. eigenvalues -- 18.37928 18.84095 19.44392 Beta occ. eigenvalues -- -19.32443 -19.32215 -19.31050 -19.29172 -10.36844 Beta occ. eigenvalues -- -10.36238 -10.31011 -10.29653 -10.28639 -10.28583 Beta occ. eigenvalues -- -1.23091 -1.21140 -1.03463 -0.97701 -0.89474 Beta occ. eigenvalues -- -0.85911 -0.79838 -0.78472 -0.69804 -0.67157 Beta occ. eigenvalues -- -0.62333 -0.59404 -0.57725 -0.57139 -0.55308 Beta occ. eigenvalues -- -0.53182 -0.51976 -0.50561 -0.49424 -0.48085 Beta occ. eigenvalues -- -0.47917 -0.47347 -0.46520 -0.45369 -0.43923 Beta occ. eigenvalues -- -0.42271 -0.41427 -0.39202 -0.35872 -0.33151 Beta virt. eigenvalues -- -0.03908 0.02559 0.03435 0.03535 0.04254 Beta virt. eigenvalues -- 0.04947 0.05442 0.05539 0.05918 0.06527 Beta virt. eigenvalues -- 0.07333 0.07561 0.07935 0.08490 0.08756 Beta virt. eigenvalues -- 0.10018 0.10869 0.11376 0.11527 0.12001 Beta virt. eigenvalues -- 0.12334 0.12567 0.12698 0.13070 0.14231 Beta virt. eigenvalues -- 0.14411 0.14662 0.14693 0.15262 0.15431 Beta virt. eigenvalues -- 0.15977 0.16591 0.16890 0.17417 0.17588 Beta virt. eigenvalues -- 0.17699 0.18481 0.18769 0.19879 0.20170 Beta virt. eigenvalues -- 0.20364 0.21357 0.21717 0.22466 0.22820 Beta virt. eigenvalues -- 0.23482 0.23706 0.24573 0.25155 0.25230 Beta virt. eigenvalues -- 0.26069 0.26357 0.26621 0.27186 0.27302 Beta virt. eigenvalues -- 0.27731 0.28073 0.28533 0.28925 0.29323 Beta virt. eigenvalues -- 0.30222 0.30798 0.31414 0.31506 0.32316 Beta virt. eigenvalues -- 0.32841 0.32878 0.33448 0.33824 0.34021 Beta virt. eigenvalues -- 0.34921 0.35259 0.35800 0.36310 0.36620 Beta virt. eigenvalues -- 0.36957 0.37190 0.37782 0.38035 0.38503 Beta virt. eigenvalues -- 0.38773 0.39365 0.40103 0.40383 0.40561 Beta virt. eigenvalues -- 0.40927 0.41224 0.41478 0.41903 0.42293 Beta virt. eigenvalues -- 0.43179 0.43488 0.43599 0.44144 0.44862 Beta virt. eigenvalues -- 0.44961 0.45416 0.45558 0.46765 0.46969 Beta virt. eigenvalues -- 0.47380 0.47770 0.48160 0.48440 0.48973 Beta virt. eigenvalues -- 0.49178 0.49875 0.50572 0.51361 0.51579 Beta virt. eigenvalues -- 0.52334 0.52770 0.53257 0.53393 0.53510 Beta virt. eigenvalues -- 0.54119 0.54806 0.55258 0.55848 0.56508 Beta virt. eigenvalues -- 0.57146 0.57429 0.58297 0.58853 0.59366 Beta virt. eigenvalues -- 0.59585 0.60118 0.60701 0.60843 0.61800 Beta virt. eigenvalues -- 0.62162 0.62695 0.63155 0.63446 0.64489 Beta virt. eigenvalues -- 0.64747 0.65689 0.66362 0.66586 0.67092 Beta virt. eigenvalues -- 0.67948 0.68907 0.68995 0.70232 0.71105 Beta virt. eigenvalues -- 0.71437 0.71685 0.72398 0.73605 0.74207 Beta virt. eigenvalues -- 0.75069 0.75245 0.76320 0.76562 0.77286 Beta virt. eigenvalues -- 0.77854 0.78246 0.78569 0.79225 0.80245 Beta virt. eigenvalues -- 0.81105 0.81328 0.82089 0.82202 0.82881 Beta virt. eigenvalues -- 0.83907 0.83947 0.84653 0.85553 0.85612 Beta virt. eigenvalues -- 0.86346 0.87047 0.87945 0.88258 0.88508 Beta virt. eigenvalues -- 0.89301 0.90159 0.90643 0.90882 0.91507 Beta virt. eigenvalues -- 0.91770 0.92629 0.92898 0.93730 0.94126 Beta virt. eigenvalues -- 0.94712 0.94886 0.95474 0.96577 0.97217 Beta virt. eigenvalues -- 0.97377 0.97818 0.98429 0.98771 0.99495 Beta virt. eigenvalues -- 1.00328 1.00746 1.00828 1.01410 1.02117 Beta virt. eigenvalues -- 1.02620 1.03151 1.03692 1.04717 1.05395 Beta virt. eigenvalues -- 1.05759 1.06787 1.07609 1.07700 1.08360 Beta virt. eigenvalues -- 1.09014 1.09483 1.10212 1.10460 1.11081 Beta virt. eigenvalues -- 1.11930 1.12277 1.12921 1.14153 1.14216 Beta virt. eigenvalues -- 1.15190 1.15412 1.16604 1.16633 1.17279 Beta virt. eigenvalues -- 1.18495 1.19193 1.19230 1.20394 1.20878 Beta virt. eigenvalues -- 1.21267 1.21816 1.22768 1.23661 1.24238 Beta virt. eigenvalues -- 1.25168 1.25568 1.25848 1.27232 1.27566 Beta virt. eigenvalues -- 1.29422 1.30067 1.30452 1.30627 1.31659 Beta virt. eigenvalues -- 1.32333 1.32964 1.33575 1.34505 1.35431 Beta virt. eigenvalues -- 1.35752 1.36756 1.37363 1.38008 1.38831 Beta virt. eigenvalues -- 1.39916 1.40208 1.41150 1.41486 1.42337 Beta virt. eigenvalues -- 1.43017 1.43682 1.44550 1.44703 1.45734 Beta virt. eigenvalues -- 1.47051 1.47816 1.48235 1.48504 1.49214 Beta virt. eigenvalues -- 1.49568 1.50221 1.50738 1.51485 1.52209 Beta virt. eigenvalues -- 1.53142 1.53873 1.54711 1.55445 1.56045 Beta virt. eigenvalues -- 1.56533 1.57198 1.57573 1.58522 1.58996 Beta virt. eigenvalues -- 1.59517 1.59542 1.60864 1.61557 1.62510 Beta virt. eigenvalues -- 1.62671 1.63142 1.63688 1.64015 1.64392 Beta virt. eigenvalues -- 1.65322 1.65920 1.66558 1.66862 1.67412 Beta virt. eigenvalues -- 1.68347 1.69664 1.70154 1.70787 1.71499 Beta virt. eigenvalues -- 1.71973 1.72408 1.73258 1.74006 1.74560 Beta virt. eigenvalues -- 1.75100 1.76141 1.76911 1.77658 1.77865 Beta virt. eigenvalues -- 1.78422 1.78916 1.79619 1.80762 1.81346 Beta virt. eigenvalues -- 1.81859 1.82010 1.83217 1.84176 1.85119 Beta virt. eigenvalues -- 1.86305 1.86643 1.87984 1.88912 1.89447 Beta virt. eigenvalues -- 1.90428 1.91252 1.92359 1.93004 1.93626 Beta virt. eigenvalues -- 1.95106 1.96004 1.97322 1.97538 1.98831 Beta virt. eigenvalues -- 1.99031 1.99824 2.00610 2.01320 2.01960 Beta virt. eigenvalues -- 2.03938 2.04106 2.05976 2.07246 2.07941 Beta virt. eigenvalues -- 2.08975 2.09310 2.10465 2.10746 2.12222 Beta virt. eigenvalues -- 2.12697 2.13050 2.13500 2.14676 2.15483 Beta virt. eigenvalues -- 2.15641 2.16857 2.17209 2.18958 2.19717 Beta virt. eigenvalues -- 2.20779 2.21058 2.22823 2.24227 2.24533 Beta virt. eigenvalues -- 2.26010 2.26567 2.28106 2.28526 2.29523 Beta virt. eigenvalues -- 2.31715 2.32555 2.33435 2.34000 2.35873 Beta virt. eigenvalues -- 2.36901 2.37347 2.38172 2.39286 2.40926 Beta virt. eigenvalues -- 2.41403 2.43011 2.44124 2.45109 2.45174 Beta virt. eigenvalues -- 2.45948 2.46827 2.48582 2.49899 2.52009 Beta virt. eigenvalues -- 2.53692 2.55688 2.57080 2.59408 2.59620 Beta virt. eigenvalues -- 2.61346 2.63415 2.64102 2.65151 2.66575 Beta virt. eigenvalues -- 2.67418 2.69589 2.72475 2.73028 2.73985 Beta virt. eigenvalues -- 2.75301 2.76486 2.78724 2.79195 2.80674 Beta virt. eigenvalues -- 2.81880 2.84502 2.85896 2.88113 2.90282 Beta virt. eigenvalues -- 2.91954 2.94059 2.95161 2.96910 2.97829 Beta virt. eigenvalues -- 2.99605 3.00747 3.02290 3.03777 3.04674 Beta virt. eigenvalues -- 3.06810 3.09447 3.11204 3.14140 3.14386 Beta virt. eigenvalues -- 3.16330 3.17263 3.19433 3.22593 3.23760 Beta virt. eigenvalues -- 3.25395 3.27131 3.27943 3.28902 3.30718 Beta virt. eigenvalues -- 3.32467 3.34948 3.35527 3.36369 3.37186 Beta virt. eigenvalues -- 3.39518 3.41110 3.42247 3.44163 3.44978 Beta virt. eigenvalues -- 3.45690 3.45952 3.46408 3.48592 3.49234 Beta virt. eigenvalues -- 3.49262 3.50456 3.52356 3.53567 3.54431 Beta virt. eigenvalues -- 3.56100 3.56576 3.57612 3.58920 3.59851 Beta virt. eigenvalues -- 3.59991 3.61390 3.62366 3.62931 3.63743 Beta virt. eigenvalues -- 3.64844 3.66209 3.67765 3.68529 3.70044 Beta virt. eigenvalues -- 3.70795 3.71503 3.71769 3.72720 3.74743 Beta virt. eigenvalues -- 3.76498 3.76873 3.77703 3.78225 3.79302 Beta virt. eigenvalues -- 3.80987 3.81251 3.83156 3.84235 3.84447 Beta virt. eigenvalues -- 3.85902 3.87570 3.89569 3.90644 3.91274 Beta virt. eigenvalues -- 3.92715 3.93025 3.94068 3.96187 3.96555 Beta virt. eigenvalues -- 3.96714 3.97276 3.97867 3.99237 4.00885 Beta virt. eigenvalues -- 4.01426 4.03772 4.04480 4.05662 4.06174 Beta virt. eigenvalues -- 4.06953 4.08406 4.10038 4.10953 4.11259 Beta virt. eigenvalues -- 4.12759 4.13342 4.15526 4.16473 4.18208 Beta virt. eigenvalues -- 4.19049 4.19824 4.21133 4.22409 4.23351 Beta virt. eigenvalues -- 4.24033 4.25460 4.26228 4.27912 4.28430 Beta virt. eigenvalues -- 4.30421 4.32041 4.33422 4.34158 4.35183 Beta virt. eigenvalues -- 4.36399 4.37322 4.37888 4.40617 4.41957 Beta virt. eigenvalues -- 4.44213 4.45318 4.45569 4.46637 4.49171 Beta virt. eigenvalues -- 4.49481 4.51492 4.53447 4.55316 4.55526 Beta virt. eigenvalues -- 4.56315 4.57776 4.58685 4.60099 4.63185 Beta virt. eigenvalues -- 4.63808 4.64505 4.64966 4.67373 4.68242 Beta virt. eigenvalues -- 4.69399 4.70259 4.70890 4.71881 4.73984 Beta virt. eigenvalues -- 4.74139 4.76339 4.77501 4.79014 4.81068 Beta virt. eigenvalues -- 4.83442 4.86241 4.87025 4.88830 4.90380 Beta virt. eigenvalues -- 4.90520 4.92290 4.94592 4.96523 4.97518 Beta virt. eigenvalues -- 4.98586 4.99155 5.00274 5.00825 5.02595 Beta virt. eigenvalues -- 5.04219 5.04973 5.06526 5.07720 5.09498 Beta virt. eigenvalues -- 5.10661 5.11345 5.11620 5.13663 5.14006 Beta virt. eigenvalues -- 5.14771 5.17720 5.18252 5.19559 5.21430 Beta virt. eigenvalues -- 5.22133 5.23541 5.24297 5.26757 5.27393 Beta virt. eigenvalues -- 5.28482 5.30379 5.31861 5.34002 5.34169 Beta virt. eigenvalues -- 5.35625 5.38988 5.39983 5.42211 5.44796 Beta virt. eigenvalues -- 5.46376 5.47834 5.49911 5.50909 5.52397 Beta virt. eigenvalues -- 5.52860 5.57913 5.58769 5.61647 5.63033 Beta virt. eigenvalues -- 5.64364 5.64905 5.68028 5.73364 5.75234 Beta virt. eigenvalues -- 5.81096 5.82480 5.84177 5.84702 5.85577 Beta virt. eigenvalues -- 5.90061 5.92320 5.94507 5.97470 5.98240 Beta virt. eigenvalues -- 5.99285 6.05174 6.06817 6.10094 6.12384 Beta virt. eigenvalues -- 6.15361 6.19409 6.27619 6.31974 6.35789 Beta virt. eigenvalues -- 6.38575 6.40156 6.42081 6.47422 6.50767 Beta virt. eigenvalues -- 6.53543 6.54855 6.57130 6.58132 6.59666 Beta virt. eigenvalues -- 6.62036 6.62973 6.67120 6.68215 6.69256 Beta virt. eigenvalues -- 6.72858 6.74586 6.76322 6.77372 6.80006 Beta virt. eigenvalues -- 6.82876 6.84340 6.86916 6.92790 6.94510 Beta virt. eigenvalues -- 6.96125 6.96863 7.02430 7.04521 7.05774 Beta virt. eigenvalues -- 7.08856 7.09301 7.11990 7.13335 7.15330 Beta virt. eigenvalues -- 7.18353 7.19417 7.26313 7.28218 7.37499 Beta virt. eigenvalues -- 7.41139 7.47158 7.52212 7.55228 7.57598 Beta virt. eigenvalues -- 7.64826 7.69914 7.86862 7.89850 8.00124 Beta virt. eigenvalues -- 8.07601 8.13955 8.34154 8.47258 14.46765 Beta virt. eigenvalues -- 14.94108 15.54836 15.75241 17.06477 17.55807 Beta virt. eigenvalues -- 18.02542 18.38253 18.84436 19.44400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.818844 0.384893 0.406309 0.474791 -0.757255 0.042439 2 H 0.384893 0.386980 -0.011232 0.007362 0.046229 -0.028983 3 H 0.406309 -0.011232 0.410580 -0.018813 -0.139625 -0.059493 4 H 0.474791 0.007362 -0.018813 0.426168 -0.105911 0.049373 5 C -0.757255 0.046229 -0.139625 -0.105911 7.430252 -0.901877 6 C 0.042439 -0.028983 -0.059493 0.049373 -0.901877 7.428711 7 H 0.037440 -0.007074 0.004732 -0.001982 0.059925 -0.043176 8 C -0.059168 0.008514 0.012769 -0.011350 0.085320 -0.166741 9 H -0.013768 -0.002353 -0.003650 0.000752 0.046691 -0.011101 10 H 0.010610 0.002515 0.004760 0.000351 -0.078055 -0.318055 11 C -0.007200 0.000382 -0.015609 0.001732 -0.070332 0.092114 12 H -0.001009 -0.000037 0.000442 -0.000037 -0.006922 0.015498 13 H -0.003240 -0.000871 -0.004886 0.000161 -0.009317 0.048887 14 H -0.004621 0.000761 -0.003518 0.000743 0.023991 -0.052286 15 C -0.136414 -0.024823 0.033920 -0.039848 -0.705509 -0.063626 16 H -0.002145 0.002327 0.002571 -0.005277 -0.064291 -0.062523 17 H -0.009364 -0.005985 -0.001579 0.004641 -0.063141 0.013710 18 H 0.000851 -0.005828 0.003222 -0.009958 -0.116424 0.001049 19 O 0.143000 -0.011446 0.016026 -0.011787 -0.713656 0.128053 20 O -0.033191 0.002003 -0.003368 0.003134 -0.023839 0.055622 21 O 0.007985 -0.003108 0.002846 -0.000724 0.049667 -0.369834 22 O 0.002328 0.001357 0.000899 -0.000117 0.021153 -0.161437 23 H 0.001442 0.000306 -0.000127 0.000105 0.001945 -0.012034 7 8 9 10 11 12 1 C 0.037440 -0.059168 -0.013768 0.010610 -0.007200 -0.001009 2 H -0.007074 0.008514 -0.002353 0.002515 0.000382 -0.000037 3 H 0.004732 0.012769 -0.003650 0.004760 -0.015609 0.000442 4 H -0.001982 -0.011350 0.000752 0.000351 0.001732 -0.000037 5 C 0.059925 0.085320 0.046691 -0.078055 -0.070332 -0.006922 6 C -0.043176 -0.166741 -0.011101 -0.318055 0.092114 0.015498 7 H 0.682292 -0.111038 -0.004156 -0.003353 0.024404 -0.018766 8 C -0.111038 6.445211 0.141142 0.338641 -0.114344 0.006906 9 H -0.004156 0.141142 0.435732 -0.101899 -0.001152 0.011009 10 H -0.003353 0.338641 -0.101899 0.989364 -0.152386 -0.014222 11 C 0.024404 -0.114344 -0.001152 -0.152386 5.982987 0.397100 12 H -0.018766 0.006906 0.011009 -0.014222 0.397100 0.365667 13 H 0.003276 -0.063812 -0.006557 -0.065178 0.497955 0.014771 14 H 0.001108 0.021889 -0.004508 0.019598 0.294939 -0.012949 15 C -0.018875 -0.041913 0.006917 0.000075 0.002327 0.001921 16 H 0.001896 -0.000081 0.000785 -0.003913 0.001365 0.000050 17 H -0.007309 -0.002041 0.000595 -0.001728 -0.000671 0.000183 18 H 0.001354 -0.000280 -0.000291 0.000645 0.001450 0.000094 19 O 0.017206 0.090394 0.024287 0.024409 0.009983 -0.000872 20 O -0.017617 -0.236804 0.050115 -0.033340 0.019390 0.003678 21 O -0.054505 0.053560 0.011861 0.051826 -0.006869 0.000858 22 O 0.068106 0.001120 0.005545 -0.038443 -0.010099 0.003092 23 H 0.010069 0.003743 -0.001525 0.008026 -0.000300 -0.000615 13 14 15 16 17 18 1 C -0.003240 -0.004621 -0.136414 -0.002145 -0.009364 0.000851 2 H -0.000871 0.000761 -0.024823 0.002327 -0.005985 -0.005828 3 H -0.004886 -0.003518 0.033920 0.002571 -0.001579 0.003222 4 H 0.000161 0.000743 -0.039848 -0.005277 0.004641 -0.009958 5 C -0.009317 0.023991 -0.705509 -0.064291 -0.063141 -0.116424 6 C 0.048887 -0.052286 -0.063626 -0.062523 0.013710 0.001049 7 H 0.003276 0.001108 -0.018875 0.001896 -0.007309 0.001354 8 C -0.063812 0.021889 -0.041913 -0.000081 -0.002041 -0.000280 9 H -0.006557 -0.004508 0.006917 0.000785 0.000595 -0.000291 10 H -0.065178 0.019598 0.000075 -0.003913 -0.001728 0.000645 11 C 0.497955 0.294939 0.002327 0.001365 -0.000671 0.001450 12 H 0.014771 -0.012949 0.001921 0.000050 0.000183 0.000094 13 H 0.427339 -0.032672 0.000671 0.000262 0.000272 -0.000151 14 H -0.032672 0.392271 -0.001806 0.000044 -0.000784 0.000469 15 C 0.000671 -0.001806 7.041389 0.446083 0.360698 0.463241 16 H 0.000262 0.000044 0.446083 0.404793 -0.024119 0.004879 17 H 0.000272 -0.000784 0.360698 -0.024119 0.407796 -0.005053 18 H -0.000151 0.000469 0.463241 0.004879 -0.005053 0.418926 19 O 0.002181 -0.002072 0.028653 0.026167 0.006495 0.010150 20 O -0.002832 0.004854 0.004015 -0.002884 0.000860 -0.001282 21 O -0.005317 0.002934 0.010475 0.001604 0.026073 0.007342 22 O -0.000763 0.000722 -0.015730 0.001027 -0.007701 -0.000368 23 H -0.000359 0.000146 -0.000082 -0.000031 -0.001083 -0.000042 19 20 21 22 23 1 C 0.143000 -0.033191 0.007985 0.002328 0.001442 2 H -0.011446 0.002003 -0.003108 0.001357 0.000306 3 H 0.016026 -0.003368 0.002846 0.000899 -0.000127 4 H -0.011787 0.003134 -0.000724 -0.000117 0.000105 5 C -0.713656 -0.023839 0.049667 0.021153 0.001945 6 C 0.128053 0.055622 -0.369834 -0.161437 -0.012034 7 H 0.017206 -0.017617 -0.054505 0.068106 0.010069 8 C 0.090394 -0.236804 0.053560 0.001120 0.003743 9 H 0.024287 0.050115 0.011861 0.005545 -0.001525 10 H 0.024409 -0.033340 0.051826 -0.038443 0.008026 11 C 0.009983 0.019390 -0.006869 -0.010099 -0.000300 12 H -0.000872 0.003678 0.000858 0.003092 -0.000615 13 H 0.002181 -0.002832 -0.005317 -0.000763 -0.000359 14 H -0.002072 0.004854 0.002934 0.000722 0.000146 15 C 0.028653 0.004015 0.010475 -0.015730 -0.000082 16 H 0.026167 -0.002884 0.001604 0.001027 -0.000031 17 H 0.006495 0.000860 0.026073 -0.007701 -0.001083 18 H 0.010150 -0.001282 0.007342 -0.000368 -0.000042 19 O 9.127641 -0.262870 -0.020225 -0.002967 0.000177 20 O -0.262870 9.044646 0.017777 0.000393 -0.000516 21 O -0.020225 0.017777 8.937307 -0.155085 0.032572 22 O -0.002967 0.000393 -0.155085 8.449932 0.130804 23 H 0.000177 -0.000516 0.032572 0.130804 0.680782 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001037 -0.000063 -0.000833 0.000170 0.001193 0.008548 2 H -0.000063 0.001857 0.000495 -0.001258 0.002540 -0.003658 3 H -0.000833 0.000495 0.003437 -0.000248 -0.001870 -0.001738 4 H 0.000170 -0.001258 -0.000248 0.002242 -0.004019 0.002736 5 C 0.001193 0.002540 -0.001870 -0.004019 0.117789 -0.029581 6 C 0.008548 -0.003658 -0.001738 0.002736 -0.029581 0.009273 7 H -0.000121 -0.000029 0.000753 -0.000115 -0.005101 0.014326 8 C -0.011241 0.003798 0.011726 -0.003267 0.028886 -0.098294 9 H -0.001759 -0.000669 -0.003135 0.000489 -0.001234 0.003030 10 H 0.001697 0.000407 0.001533 -0.000197 0.002675 -0.007058 11 C 0.001828 -0.000577 -0.001430 0.000451 -0.004804 0.017077 12 H 0.000162 -0.000031 -0.000206 0.000023 -0.000758 0.002048 13 H -0.000188 -0.000072 -0.000294 0.000005 0.000888 -0.000693 14 H 0.000379 -0.000115 -0.001643 0.000184 -0.000310 0.001689 15 C -0.002443 -0.001922 -0.001001 0.002027 -0.043028 0.022855 16 H -0.000304 -0.000098 -0.000084 0.000169 -0.008412 0.003437 17 H 0.000591 0.000099 0.000122 -0.000276 0.004256 -0.002903 18 H -0.000179 -0.000136 0.000158 0.000178 -0.004088 0.002173 19 O -0.004185 -0.000172 0.002252 0.000363 -0.008060 -0.023004 20 O 0.006096 -0.000744 -0.005253 0.000422 -0.006469 0.040793 21 O -0.000269 -0.000026 0.000065 0.000150 -0.007207 -0.001182 22 O -0.000204 -0.000090 -0.000165 0.000024 -0.003215 0.005309 23 H 0.000017 0.000001 0.000005 -0.000001 -0.000302 -0.000046 7 8 9 10 11 12 1 C -0.000121 -0.011241 -0.001759 0.001697 0.001828 0.000162 2 H -0.000029 0.003798 -0.000669 0.000407 -0.000577 -0.000031 3 H 0.000753 0.011726 -0.003135 0.001533 -0.001430 -0.000206 4 H -0.000115 -0.003267 0.000489 -0.000197 0.000451 0.000023 5 C -0.005101 0.028886 -0.001234 0.002675 -0.004804 -0.000758 6 C 0.014326 -0.098294 0.003030 -0.007058 0.017077 0.002048 7 H 0.014861 -0.002036 -0.000474 0.000771 0.001355 0.000462 8 C -0.002036 0.891445 -0.036472 0.082618 -0.037252 -0.005707 9 H -0.000474 -0.036472 -0.098416 0.009122 0.005272 -0.000481 10 H 0.000771 0.082618 0.009122 -0.054014 0.000040 0.001247 11 C 0.001355 -0.037252 0.005272 0.000040 -0.000202 0.010123 12 H 0.000462 -0.005707 -0.000481 0.001247 0.010123 0.008289 13 H 0.000091 -0.011311 0.001710 -0.001025 0.005812 0.000551 14 H -0.001179 -0.000637 0.003642 -0.002082 -0.000144 0.002315 15 C -0.000367 -0.018757 0.000392 -0.003101 0.001719 0.000185 16 H -0.000104 -0.002164 0.000156 -0.000295 0.000233 0.000028 17 H -0.000100 0.000737 -0.000158 -0.000052 0.000062 -0.000002 18 H 0.000223 -0.000702 -0.000279 -0.000023 0.000004 0.000002 19 O 0.000350 0.048576 -0.005035 0.004993 -0.002079 -0.000488 20 O -0.000103 -0.173607 -0.010955 -0.016623 0.011209 0.001804 21 O 0.000967 -0.004879 -0.002359 0.004626 -0.000713 -0.000382 22 O -0.002372 -0.001748 0.000531 -0.000199 0.000457 0.000168 23 H 0.000143 0.000149 0.000022 -0.000179 -0.000010 -0.000024 13 14 15 16 17 18 1 C -0.000188 0.000379 -0.002443 -0.000304 0.000591 -0.000179 2 H -0.000072 -0.000115 -0.001922 -0.000098 0.000099 -0.000136 3 H -0.000294 -0.001643 -0.001001 -0.000084 0.000122 0.000158 4 H 0.000005 0.000184 0.002027 0.000169 -0.000276 0.000178 5 C 0.000888 -0.000310 -0.043028 -0.008412 0.004256 -0.004088 6 C -0.000693 0.001689 0.022855 0.003437 -0.002903 0.002173 7 H 0.000091 -0.001179 -0.000367 -0.000104 -0.000100 0.000223 8 C -0.011311 -0.000637 -0.018757 -0.002164 0.000737 -0.000702 9 H 0.001710 0.003642 0.000392 0.000156 -0.000158 -0.000279 10 H -0.001025 -0.002082 -0.003101 -0.000295 -0.000052 -0.000023 11 C 0.005812 -0.000144 0.001719 0.000233 0.000062 0.000004 12 H 0.000551 0.002315 0.000185 0.000028 -0.000002 0.000002 13 H 0.003835 0.000940 0.000180 0.000027 0.000005 0.000005 14 H 0.000940 0.000912 0.000320 0.000017 0.000013 -0.000034 15 C 0.000180 0.000320 0.023328 0.004139 -0.002660 0.000946 16 H 0.000027 0.000017 0.004139 0.001112 0.000300 -0.000624 17 H 0.000005 0.000013 -0.002660 0.000300 -0.000735 0.000650 18 H 0.000005 -0.000034 0.000946 -0.000624 0.000650 -0.000131 19 O -0.000531 -0.000146 0.003674 0.000255 -0.000021 0.001054 20 O 0.002124 0.000623 0.011014 0.001197 -0.000108 0.000288 21 O -0.000059 0.000043 0.002362 0.000105 -0.000116 0.000085 22 O 0.000006 0.000012 0.001423 0.000010 0.000043 0.000007 23 H -0.000006 0.000001 0.000123 0.000056 -0.000018 -0.000003 19 20 21 22 23 1 C -0.004185 0.006096 -0.000269 -0.000204 0.000017 2 H -0.000172 -0.000744 -0.000026 -0.000090 0.000001 3 H 0.002252 -0.005253 0.000065 -0.000165 0.000005 4 H 0.000363 0.000422 0.000150 0.000024 -0.000001 5 C -0.008060 -0.006469 -0.007207 -0.003215 -0.000302 6 C -0.023004 0.040793 -0.001182 0.005309 -0.000046 7 H 0.000350 -0.000103 0.000967 -0.002372 0.000143 8 C 0.048576 -0.173607 -0.004879 -0.001748 0.000149 9 H -0.005035 -0.010955 -0.002359 0.000531 0.000022 10 H 0.004993 -0.016623 0.004626 -0.000199 -0.000179 11 C -0.002079 0.011209 -0.000713 0.000457 -0.000010 12 H -0.000488 0.001804 -0.000382 0.000168 -0.000024 13 H -0.000531 0.002124 -0.000059 0.000006 -0.000006 14 H -0.000146 0.000623 0.000043 0.000012 0.000001 15 C 0.003674 0.011014 0.002362 0.001423 0.000123 16 H 0.000255 0.001197 0.000105 0.000010 0.000056 17 H -0.000021 -0.000108 -0.000116 0.000043 -0.000018 18 H 0.001054 0.000288 0.000085 0.000007 -0.000003 19 O 0.069492 -0.040501 0.002086 -0.000353 -0.000019 20 O -0.040501 0.521636 -0.000031 0.000709 -0.000025 21 O 0.002086 -0.000031 0.013869 0.000537 -0.000049 22 O -0.000353 0.000709 0.000537 -0.001093 0.000605 23 H -0.000019 -0.000025 -0.000049 0.000605 0.000031 Mulliken charges and spin densities: 1 2 1 C -1.303557 -0.002147 2 H 0.258111 -0.000462 3 H 0.362825 0.002645 4 H 0.236493 0.000254 5 C 1.990981 0.029770 6 C 0.375712 -0.034863 7 H 0.376044 0.022200 8 C -0.401637 0.659862 9 H 0.415529 -0.137061 10 H 0.359754 0.024881 11 C -0.947166 0.008429 12 H 0.234162 0.019330 13 H 0.200179 0.002000 14 H 0.350749 0.004799 15 C -1.351759 0.001408 16 H 0.271413 -0.000844 17 H 0.309234 -0.000271 18 H 0.226003 -0.000428 19 O -0.628929 0.048504 20 O -0.587945 0.343496 21 O -0.599022 0.007621 22 O -0.293767 0.000404 23 H 0.146596 0.000473 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.446129 0.000289 5 C 1.990981 0.029770 6 C 0.751756 -0.012663 8 C -0.041884 0.684743 11 C -0.162077 0.034558 15 C -0.545109 -0.000134 19 O -0.628929 0.048504 20 O -0.172415 0.206435 21 O -0.599022 0.007621 22 O -0.147172 0.000877 APT charges: 1 1 C -2.253236 2 H 0.599279 3 H 0.519034 4 H 0.843704 5 C 1.531020 6 C -0.511785 7 H 0.672630 8 C -0.255673 9 H 0.451008 10 H 0.764254 11 C -2.304357 12 H 0.683113 13 H 0.823297 14 H 0.496083 15 C -2.568005 16 H 0.543216 17 H 0.594843 18 H 0.819393 19 O -0.365423 20 O -0.653039 21 O -0.333619 22 O -0.884041 23 H 0.788305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.291220 5 C 1.531020 6 C 0.160845 8 C 0.508581 11 C -0.301865 15 C -0.610553 19 O -0.365423 20 O -0.202031 21 O -0.333619 22 O -0.095735 Electronic spatial extent (au): = 1538.6184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7626 Y= -1.1250 Z= 3.4028 Tot= 3.9939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2348 YY= -56.2434 ZZ= -64.2280 XY= 1.3450 XZ= -2.7266 YZ= -0.1227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6661 YY= 4.3254 ZZ= -3.6593 XY= 1.3450 XZ= -2.7266 YZ= -0.1227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7182 YYY= -20.0926 ZZZ= -3.3276 XYY= 21.7460 XXY= -15.5732 XXZ= 5.8499 XZZ= 6.5630 YZZ= -4.0368 YYZ= 1.5019 XYZ= -6.6831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.2927 YYYY= -678.2988 ZZZZ= -315.4229 XXXY= -51.9817 XXXZ= 8.2603 YYYX= -58.1913 YYYZ= -5.7168 ZZZX= 1.0609 ZZZY= -3.2315 XXYY= -229.4714 XXZZ= -212.6378 YYZZ= -176.5674 XXYZ= -4.7928 YYXZ= 2.5145 ZZXY= -2.5844 N-N= 6.149877177651D+02 E-N=-2.487861911772D+03 KE= 5.336581900028D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.719 1.397 107.365 7.156 -2.115 98.363 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00145 -1.63251 -0.58252 -0.54455 2 H(1) -0.00010 -0.42553 -0.15184 -0.14194 3 H(1) -0.00005 -0.23678 -0.08449 -0.07898 4 H(1) 0.00022 0.98518 0.35154 0.32862 5 C(13) 0.00366 4.11236 1.46739 1.37174 6 C(13) 0.00093 1.04020 0.37117 0.34697 7 H(1) 0.01134 50.66689 18.07921 16.90066 8 C(13) 0.07235 81.33358 29.02184 27.12996 9 H(1) -0.02414 -107.90583 -38.50348 -35.99351 10 H(1) -0.00438 -19.59840 -6.99320 -6.53732 11 C(13) -0.00912 -10.25008 -3.65748 -3.41906 12 H(1) 0.01857 83.00972 29.61993 27.68906 13 H(1) 0.00255 11.39414 4.06571 3.80068 14 H(1) 0.00386 17.26505 6.16060 5.75900 15 C(13) -0.00013 -0.14157 -0.05052 -0.04722 16 H(1) 0.00003 0.15537 0.05544 0.05182 17 H(1) -0.00017 -0.74360 -0.26534 -0.24804 18 H(1) 0.00037 1.64909 0.58844 0.55008 19 O(17) 0.01758 -10.65419 -3.80168 -3.55386 20 O(17) 0.03047 -18.46968 -6.59044 -6.16082 21 O(17) 0.00506 -3.06458 -1.09352 -1.02223 22 O(17) 0.00027 -0.16650 -0.05941 -0.05554 23 H(1) 0.00005 0.20193 0.07205 0.06736 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000551 -0.003772 0.004323 2 Atom -0.000413 -0.002178 0.002591 3 Atom 0.000032 -0.005726 0.005695 4 Atom 0.001478 -0.002730 0.001252 5 Atom 0.044956 -0.021900 -0.023056 6 Atom -0.000777 0.000419 0.000358 7 Atom -0.005859 0.000783 0.005075 8 Atom 0.387191 -0.191216 -0.195974 9 Atom 0.168306 -0.100622 -0.067684 10 Atom 0.007520 -0.039808 0.032288 11 Atom 0.006716 -0.008437 0.001721 12 Atom 0.002390 -0.002486 0.000096 13 Atom -0.001884 0.008894 -0.007010 14 Atom -0.006606 -0.001241 0.007846 15 Atom -0.001457 0.003803 -0.002346 16 Atom -0.001471 0.004009 -0.002538 17 Atom -0.001098 0.002109 -0.001011 18 Atom -0.000021 0.001488 -0.001468 19 Atom 0.333518 -0.202671 -0.130847 20 Atom 1.513436 -0.786546 -0.726890 21 Atom -0.017521 0.051160 -0.033639 22 Atom -0.000882 0.004715 -0.003833 23 Atom -0.000228 0.002350 -0.002122 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000313 -0.004993 -0.000831 2 Atom 0.000666 -0.002424 -0.001597 3 Atom -0.001064 -0.005042 0.001363 4 Atom 0.001062 -0.003675 -0.001198 5 Atom 0.006557 0.017477 -0.005550 6 Atom -0.004467 0.012214 -0.014639 7 Atom 0.000106 -0.000382 -0.007339 8 Atom -0.384205 0.378080 -0.189776 9 Atom -0.038649 0.111386 -0.021084 10 Atom -0.020353 -0.026518 0.003246 11 Atom 0.006432 0.018932 0.009507 12 Atom 0.001622 0.007854 0.003506 13 Atom 0.007901 0.002207 0.003441 14 Atom -0.000780 0.000216 0.009140 15 Atom 0.002862 -0.000479 -0.002309 16 Atom 0.001528 0.000321 -0.000019 17 Atom 0.001422 -0.000546 -0.002163 18 Atom 0.002459 -0.000732 -0.001493 19 Atom 0.007155 -0.014731 -0.014303 20 Atom -0.190917 0.479916 -0.033429 21 Atom 0.010374 -0.003596 0.004975 22 Atom -0.002544 -0.001775 -0.001176 23 Atom -0.002451 0.000417 -0.000549 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.530 -0.189 -0.177 0.4158 0.8451 0.3359 1 C(13) Bbb -0.0036 -0.478 -0.170 -0.159 0.7411 -0.5290 0.4135 Bcc 0.0075 1.008 0.360 0.336 -0.5272 -0.0770 0.8463 Baa -0.0027 -1.423 -0.508 -0.475 0.0581 0.9475 0.3145 2 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.8841 -0.1952 0.4245 Bcc 0.0044 2.343 0.836 0.782 -0.4636 -0.2534 0.8490 Baa -0.0059 -3.172 -1.132 -1.058 0.1236 0.9904 -0.0624 3 H(1) Bbb -0.0029 -1.549 -0.553 -0.517 0.8550 -0.0744 0.5132 Bcc 0.0088 4.721 1.684 1.575 -0.5037 0.1168 0.8560 Baa -0.0031 -1.634 -0.583 -0.545 -0.0287 0.9692 0.2445 4 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.7114 -0.1520 0.6861 Bcc 0.0054 2.858 1.020 0.953 0.7022 0.1937 -0.6852 Baa -0.0321 -4.312 -1.539 -1.438 -0.2273 0.5727 0.7876 5 C(13) Bbb -0.0174 -2.337 -0.834 -0.779 0.0745 0.8166 -0.5723 Bcc 0.0495 6.649 2.372 2.218 0.9710 0.0714 0.2283 Baa -0.0168 -2.258 -0.806 -0.753 -0.4199 0.5216 0.7427 6 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.7699 0.6380 -0.0127 Bcc 0.0215 2.886 1.030 0.963 0.4805 -0.5665 0.6695 Baa -0.0059 -3.140 -1.120 -1.047 0.9922 0.0848 0.0914 7 H(1) Bbb -0.0047 -2.507 -0.895 -0.836 -0.1226 0.7959 0.5928 Bcc 0.0106 5.647 2.015 1.884 -0.0224 -0.5994 0.8001 Baa -0.3835 -51.468 -18.365 -17.168 0.1631 0.8386 0.5197 8 C(13) Bbb -0.3815 -51.198 -18.269 -17.078 -0.5504 -0.3598 0.7534 Bcc 0.7651 102.667 36.634 34.246 0.8188 -0.4089 0.4029 Baa -0.1152 -61.460 -21.930 -20.501 -0.2505 0.5186 0.8175 9 H(1) Bbb -0.1034 -55.154 -19.680 -18.397 0.3017 0.8442 -0.4430 Bcc 0.2186 116.614 41.611 38.898 0.9199 -0.1357 0.3680 Baa -0.0479 -25.560 -9.121 -8.526 0.3804 0.9206 0.0885 10 H(1) Bbb -0.0034 -1.818 -0.649 -0.607 0.7334 -0.3586 0.5775 Bcc 0.0513 27.379 9.769 9.133 -0.5634 0.1547 0.8116 Baa -0.0166 -2.222 -0.793 -0.741 -0.4614 -0.4958 0.7357 11 C(13) Bbb -0.0103 -1.378 -0.492 -0.460 -0.5414 0.8143 0.2091 Bcc 0.0268 3.600 1.285 1.201 0.7028 0.3018 0.6442 Baa -0.0073 -3.903 -1.393 -1.302 -0.5490 -0.3624 0.7532 12 H(1) Bbb -0.0029 -1.524 -0.544 -0.508 -0.4391 0.8918 0.1091 Bcc 0.0102 5.427 1.936 1.810 0.7112 0.2708 0.6487 Baa -0.0079 -4.198 -1.498 -1.400 -0.2497 -0.0804 0.9650 13 H(1) Bbb -0.0060 -3.199 -1.142 -1.067 0.8513 -0.4931 0.1792 Bcc 0.0139 7.397 2.639 2.467 0.4614 0.8662 0.1916 Baa -0.0075 -4.027 -1.437 -1.343 0.6376 0.6584 -0.3999 14 H(1) Bbb -0.0060 -3.183 -1.136 -1.062 0.7703 -0.5373 0.3435 Bcc 0.0135 7.209 2.573 2.405 -0.0113 0.5271 0.8498 Baa -0.0034 -0.450 -0.161 -0.150 -0.4585 0.4336 0.7757 15 C(13) Bbb -0.0024 -0.318 -0.113 -0.106 0.8072 -0.1619 0.5677 Bcc 0.0057 0.768 0.274 0.256 0.3718 0.8864 -0.2758 Baa -0.0027 -1.421 -0.507 -0.474 -0.3587 0.0847 0.9296 16 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.8988 -0.2376 0.3685 Bcc 0.0044 2.351 0.839 0.784 0.2521 0.9677 0.0091 Baa -0.0022 -1.152 -0.411 -0.384 -0.2465 0.5022 0.8289 17 H(1) Bbb -0.0015 -0.820 -0.292 -0.273 0.9210 -0.1446 0.3616 Bcc 0.0037 1.971 0.703 0.658 0.3015 0.8526 -0.4269 Baa -0.0022 -1.174 -0.419 -0.392 -0.3660 0.5483 0.7519 18 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 0.7470 -0.3088 0.5887 Bcc 0.0038 2.035 0.726 0.679 0.5550 0.7772 -0.2966 Baa -0.2054 14.866 5.305 4.959 -0.0079 0.9824 0.1868 19 O(17) Bbb -0.1286 9.309 3.322 3.105 0.0342 -0.1864 0.9819 Bcc 0.3341 -24.175 -8.626 -8.064 0.9994 0.0142 -0.0321 Baa -0.8266 59.816 21.344 19.952 -0.2132 -0.2221 0.9514 20 O(17) Bbb -0.8008 57.946 20.677 19.329 0.0317 0.9717 0.2339 Bcc 1.6275 -117.762 -42.020 -39.281 0.9765 -0.0800 0.2002 Baa -0.0350 2.533 0.904 0.845 0.2492 -0.0857 0.9647 21 O(17) Bbb -0.0179 1.296 0.462 0.432 0.9578 -0.1252 -0.2586 Bcc 0.0529 -3.829 -1.366 -1.277 0.1430 0.9884 0.0509 Baa -0.0052 0.374 0.133 0.125 0.4843 0.2254 0.8454 22 O(17) Bbb -0.0006 0.040 0.014 0.013 0.8031 0.2688 -0.5318 Bcc 0.0057 -0.414 -0.148 -0.138 -0.3471 0.9364 -0.0508 Baa -0.0022 -1.179 -0.421 -0.393 -0.1800 0.0217 0.9834 23 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 0.8381 0.5267 0.1418 Bcc 0.0039 2.085 0.744 0.695 -0.5149 0.8497 -0.1130 --------------------------------------------------------------------------------- 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 0.000468067 -0.001059172 -0.000613019 2 1 -0.000359610 0.001145630 -0.003659246 3 1 -0.000337939 -0.003132452 -0.000678890 4 1 0.003840026 -0.000284888 0.000173886 5 6 -0.000456621 0.003047431 -0.005458609 6 6 -0.000149943 -0.004350778 -0.002632586 7 1 -0.000873763 0.000890450 -0.003122925 8 6 0.002615412 -0.002375864 0.003289501 9 1 -0.012101195 -0.000306599 -0.002527062 10 1 -0.002754290 0.000679150 0.002806736 11 6 -0.000248411 -0.000102986 -0.000155567 12 1 -0.003897282 0.000415764 -0.002400428 13 1 -0.001162378 -0.003772009 0.001751516 14 1 0.001995160 -0.001480094 -0.002912859 15 6 0.000874906 0.001186274 0.000497581 16 1 -0.000889505 0.002374690 0.002735753 17 1 -0.001007017 0.002093077 -0.002901622 18 1 0.003838877 0.000721664 -0.000030613 19 8 0.005352576 0.011498600 0.007498209 20 8 0.009615208 -0.015005152 0.004742292 21 8 0.013138461 0.007222963 0.005966273 22 8 -0.015572566 -0.010909812 0.000212201 23 1 -0.001928175 0.011504115 -0.002580521 ------------------------------------------------------------------- Cartesian Forces: Max 0.015572566 RMS 0.005010463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017639714 RMS 0.003818433 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19609 0.00086 0.00143 0.00205 0.00243 Eigenvalues --- 0.00339 0.01039 0.01146 0.02467 0.03074 Eigenvalues --- 0.03923 0.04295 0.04409 0.04425 0.04597 Eigenvalues --- 0.04703 0.05535 0.05670 0.06304 0.06524 Eigenvalues --- 0.07268 0.07895 0.09789 0.11185 0.11828 Eigenvalues --- 0.12052 0.12384 0.13012 0.13854 0.14085 Eigenvalues --- 0.14477 0.14898 0.15008 0.16746 0.17242 Eigenvalues --- 0.18082 0.18314 0.22241 0.22810 0.24120 Eigenvalues --- 0.24803 0.26180 0.26655 0.27569 0.29294 Eigenvalues --- 0.30609 0.31497 0.31811 0.32814 0.32957 Eigenvalues --- 0.33072 0.33246 0.33405 0.33566 0.33621 Eigenvalues --- 0.33929 0.34227 0.34327 0.39832 0.48907 Eigenvalues --- 0.49228 0.61785 1.11715 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92940 0.15756 0.10068 0.09711 0.09208 D46 D35 D42 D29 D44 1 0.08422 0.07084 0.05426 -0.05281 -0.05273 RFO step: Lambda0=3.726250730D-04 Lambda=-4.76407357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04038172 RMS(Int)= 0.00186129 Iteration 2 RMS(Cart)= 0.00186766 RMS(Int)= 0.00002662 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00002625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07076 -0.00380 0.00000 -0.01155 -0.01155 2.05921 R2 2.06274 -0.00309 0.00000 -0.00950 -0.00950 2.05324 R3 2.06888 -0.00383 0.00000 -0.01090 -0.01090 2.05798 R4 2.89895 -0.00681 0.00000 -0.01833 -0.01833 2.88062 R5 2.98425 -0.00897 0.00000 -0.02934 -0.02934 2.95491 R6 2.89331 -0.00692 0.00000 -0.02088 -0.02088 2.87243 R7 2.72384 -0.01081 0.00000 -0.02998 -0.02998 2.69386 R8 2.08168 -0.00329 0.00000 -0.00791 -0.00791 2.07377 R9 2.87357 -0.00779 0.00000 -0.01834 -0.01834 2.85523 R10 2.70240 -0.00957 0.00000 -0.02612 -0.02612 2.67628 R11 2.06355 -0.00395 0.00000 -0.01090 -0.01090 2.05265 R12 2.85159 -0.00691 0.00000 -0.01490 -0.01490 2.83669 R13 2.19776 -0.01236 0.00000 0.02690 0.02690 2.22465 R14 2.08218 -0.00450 0.00000 -0.01399 -0.01399 2.06819 R15 2.07008 -0.00429 0.00000 -0.01267 -0.01267 2.05741 R16 2.07141 -0.00373 0.00000 -0.01104 -0.01104 2.06037 R17 2.06381 -0.00368 0.00000 -0.01053 -0.01053 2.05328 R18 2.06915 -0.00368 0.00000 -0.01077 -0.01077 2.05838 R19 2.06883 -0.00385 0.00000 -0.01093 -0.01093 2.05790 R20 2.68530 -0.01564 0.00000 -0.06781 -0.06781 2.61749 R21 2.76909 -0.01764 0.00000 -0.07358 -0.07358 2.69551 R22 1.84094 -0.01194 0.00000 -0.02447 -0.02447 1.81647 A1 1.89923 0.00078 0.00000 0.00260 0.00259 1.90182 A2 1.89547 0.00054 0.00000 0.00231 0.00231 1.89778 A3 1.91980 -0.00057 0.00000 -0.00396 -0.00397 1.91583 A4 1.88172 0.00074 0.00000 0.00288 0.00288 1.88459 A5 1.96327 -0.00112 0.00000 -0.00403 -0.00404 1.95923 A6 1.90291 -0.00029 0.00000 0.00056 0.00056 1.90347 A7 1.91949 -0.00060 0.00000 -0.00391 -0.00392 1.91557 A8 1.93419 0.00059 0.00000 -0.00048 -0.00052 1.93366 A9 1.94513 -0.00009 0.00000 0.00289 0.00287 1.94800 A10 1.96527 -0.00033 0.00000 -0.00453 -0.00453 1.96074 A11 1.88265 0.00023 0.00000 -0.00354 -0.00352 1.87912 A12 1.81463 0.00025 0.00000 0.01028 0.01028 1.82490 A13 1.87097 0.00037 0.00000 -0.00257 -0.00269 1.86828 A14 1.98484 -0.00202 0.00000 -0.01354 -0.01359 1.97124 A15 1.85334 0.00113 0.00000 0.00870 0.00873 1.86207 A16 1.92592 0.00025 0.00000 -0.00536 -0.00546 1.92046 A17 1.88865 0.00002 0.00000 0.00691 0.00692 1.89557 A18 1.93585 0.00035 0.00000 0.00694 0.00699 1.94284 A19 1.95534 0.00066 0.00000 -0.00024 -0.00034 1.95500 A20 2.07841 -0.00196 0.00000 -0.01383 -0.01392 2.06449 A21 2.00757 0.00122 0.00000 -0.00086 -0.00096 2.00661 A22 1.92333 -0.00106 0.00000 -0.00428 -0.00429 1.91904 A23 1.94228 -0.00022 0.00000 0.00094 0.00094 1.94321 A24 1.96117 -0.00095 0.00000 -0.00661 -0.00662 1.95454 A25 1.87433 0.00084 0.00000 0.00602 0.00602 1.88035 A26 1.87301 0.00083 0.00000 0.00240 0.00238 1.87539 A27 1.88623 0.00070 0.00000 0.00224 0.00224 1.88847 A28 1.94218 -0.00059 0.00000 -0.00288 -0.00288 1.93929 A29 1.92350 -0.00052 0.00000 -0.00270 -0.00270 1.92079 A30 1.90800 -0.00066 0.00000 -0.00061 -0.00061 1.90739 A31 1.89288 0.00058 0.00000 0.00219 0.00218 1.89507 A32 1.90080 0.00066 0.00000 0.00279 0.00279 1.90359 A33 1.89575 0.00058 0.00000 0.00139 0.00139 1.89714 A34 1.91137 -0.00271 0.00000 0.00385 0.00385 1.91522 A35 1.73653 -0.00015 0.00000 0.00982 0.00982 1.74635 A36 1.85333 -0.00272 0.00000 0.01013 0.01013 1.86346 A37 1.73143 -0.00035 0.00000 0.02198 0.02198 1.75340 D1 -1.19353 0.00019 0.00000 0.00385 0.00384 -1.18969 D2 0.99080 -0.00026 0.00000 -0.00514 -0.00514 0.98565 D3 3.00265 0.00035 0.00000 0.00900 0.00900 3.01165 D4 0.92661 0.00002 0.00000 0.00162 0.00162 0.92823 D5 3.11094 -0.00043 0.00000 -0.00737 -0.00736 3.10358 D6 -1.16039 0.00019 0.00000 0.00677 0.00678 -1.15361 D7 3.01296 0.00005 0.00000 0.00305 0.00305 3.01601 D8 -1.08590 -0.00040 0.00000 -0.00593 -0.00593 -1.09183 D9 0.92596 0.00021 0.00000 0.00821 0.00820 0.93417 D10 0.74623 -0.00029 0.00000 0.00211 0.00213 0.74836 D11 -1.38741 0.00043 0.00000 0.01946 0.01943 -1.36798 D12 2.76210 0.00045 0.00000 0.01303 0.01304 2.77514 D13 -1.42018 -0.00036 0.00000 0.00894 0.00895 -1.41123 D14 2.72936 0.00036 0.00000 0.02629 0.02626 2.75562 D15 0.59569 0.00038 0.00000 0.01986 0.01986 0.61555 D16 2.87089 -0.00062 0.00000 0.00106 0.00108 2.87197 D17 0.73725 0.00010 0.00000 0.01841 0.01838 0.75563 D18 -1.39642 0.00012 0.00000 0.01198 0.01199 -1.38443 D19 2.99101 0.00029 0.00000 0.00255 0.00256 2.99357 D20 -1.19161 0.00029 0.00000 0.00162 0.00163 -1.18998 D21 0.89078 0.00027 0.00000 0.00131 0.00131 0.89209 D22 -1.13390 -0.00031 0.00000 -0.00625 -0.00625 -1.14015 D23 0.96667 -0.00031 0.00000 -0.00719 -0.00718 0.95949 D24 3.04905 -0.00032 0.00000 -0.00750 -0.00750 3.04155 D25 0.89923 -0.00005 0.00000 -0.00660 -0.00661 0.89263 D26 2.99980 -0.00005 0.00000 -0.00753 -0.00754 2.99227 D27 -1.20100 -0.00006 0.00000 -0.00785 -0.00785 -1.20885 D28 0.93308 -0.00077 0.00000 -0.01272 -0.01273 0.92035 D29 -1.17563 -0.00012 0.00000 -0.00734 -0.00734 -1.18297 D30 3.01742 0.00003 0.00000 -0.00574 -0.00573 3.01169 D31 -2.01572 -0.00031 0.00000 -0.03529 -0.03525 -2.05096 D32 1.85269 -0.00080 0.00000 -0.01647 -0.01644 1.83625 D33 2.16447 0.00043 0.00000 -0.01874 -0.01876 2.14571 D34 -0.25031 -0.00006 0.00000 0.00009 0.00005 -0.25026 D35 0.07172 0.00001 0.00000 -0.02837 -0.02837 0.04335 D36 -2.34306 -0.00048 0.00000 -0.00955 -0.00956 -2.35262 D37 -3.01470 -0.00090 0.00000 -0.01078 -0.01077 -3.02547 D38 -1.01085 0.00010 0.00000 -0.00616 -0.00616 -1.01701 D39 1.10400 0.00063 0.00000 -0.00405 -0.00406 1.09994 D40 1.20043 -0.00005 0.00000 -0.00985 -0.00983 1.19060 D41 -3.00546 0.00018 0.00000 -0.00452 -0.00451 -3.00997 D42 -0.88743 0.00025 0.00000 -0.00562 -0.00562 -0.89305 D43 -1.19370 -0.00028 0.00000 0.00950 0.00949 -1.18421 D44 0.88360 -0.00006 0.00000 0.01482 0.01481 0.89841 D45 3.00163 0.00002 0.00000 0.01372 0.01370 3.01533 D46 0.95763 -0.00084 0.00000 -0.01599 -0.01599 0.94164 D47 2.33860 -0.00066 0.00000 -0.15017 -0.15017 2.18843 Item Value Threshold Converged? Maximum Force 0.017640 0.000450 NO RMS Force 0.003818 0.000300 NO Maximum Displacement 0.129882 0.001800 NO RMS Displacement 0.040539 0.001200 NO Predicted change in Energy=-2.304195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670677 0.462977 1.310012 2 1 0 -1.451334 0.018128 2.280276 3 1 0 -1.319237 1.491085 1.305341 4 1 0 -2.750235 0.476099 1.167243 5 6 0 -1.032433 -0.370351 0.204623 6 6 0 0.524618 -0.251200 0.285024 7 1 0 0.798404 -0.323115 1.345279 8 6 0 1.047357 1.040951 -0.298056 9 1 0 -0.063135 1.477586 -0.914552 10 1 0 1.694252 0.869270 -1.153578 11 6 0 1.516022 2.109369 0.646495 12 1 0 2.428517 1.783787 1.155558 13 1 0 1.742927 3.033736 0.117909 14 1 0 0.773986 2.329513 1.414400 15 6 0 -1.505936 -1.813039 0.274794 16 1 0 -1.174387 -2.376440 -0.593104 17 1 0 -1.112628 -2.292079 1.170502 18 1 0 -2.593918 -1.832823 0.317401 19 8 0 -1.434292 0.076227 -1.088133 20 8 0 -1.203067 1.436838 -1.205719 21 8 0 1.054156 -1.374572 -0.395658 22 8 0 2.465483 -1.352728 -0.189971 23 1 0 2.602631 -2.232207 0.172900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089686 0.000000 3 H 1.086526 1.771314 0.000000 4 H 1.089036 1.770798 1.759836 0.000000 5 C 1.524361 2.152842 2.181463 2.143351 0.000000 6 C 2.525860 2.820984 2.734301 3.468707 1.563672 7 H 2.591437 2.460078 2.788785 3.641878 2.157612 8 C 3.210552 3.733285 2.893832 4.109484 2.563199 9 H 2.926142 3.776776 2.550666 3.543635 2.367903 10 H 4.190119 4.733974 3.938788 5.029340 3.288797 11 C 3.647727 3.980921 2.975743 4.597792 3.583140 12 H 4.309499 4.408603 3.762149 5.341315 4.186020 13 H 4.436508 4.896225 3.628583 5.275520 4.392943 14 H 3.077536 3.323294 2.257528 3.989531 3.466407 15 C 2.505806 2.716268 3.466139 2.754068 1.520025 16 H 3.454048 3.750596 4.310780 3.703929 2.163542 17 H 2.814466 2.585223 3.791201 3.216298 2.152299 18 H 2.666149 2.929915 3.694483 2.465317 2.142377 19 O 2.440605 3.368953 2.782764 2.641651 1.425532 20 O 2.737876 3.771808 2.514331 2.991269 2.298720 21 O 3.702785 3.921443 4.091257 4.510103 2.392207 22 O 4.759680 4.829370 4.964608 5.691251 3.654612 23 H 5.178629 5.093100 5.525067 6.080855 4.084263 6 7 8 9 10 6 C 0.000000 7 H 1.097392 0.000000 8 C 1.510925 2.150163 0.000000 9 H 2.184751 3.015229 1.343097 0.000000 10 H 2.166351 2.910088 1.086217 1.874991 0.000000 11 C 2.585698 2.630638 1.501113 2.308626 2.193144 12 H 2.919561 2.670637 2.138318 3.253835 2.589903 13 H 3.507564 3.696892 2.151287 2.597968 2.510769 14 H 2.828030 2.653641 2.160469 2.617359 3.094142 15 C 2.561756 2.945470 3.872043 3.784763 4.413188 16 H 2.859086 3.444615 4.086779 4.023894 4.367821 17 H 2.762215 2.749438 4.234535 4.433876 4.824319 18 H 3.496834 3.852739 4.679343 4.345271 5.277641 19 O 2.414559 3.326544 2.777318 1.968250 3.228156 20 O 2.838430 3.689297 2.458656 1.177236 2.952848 21 O 1.416229 2.049837 2.417504 3.106830 2.453364 22 O 2.281653 2.489226 2.784324 3.863884 2.541773 23 H 2.873168 2.876515 3.654345 4.695894 3.493401 11 12 13 14 15 11 C 0.000000 12 H 1.094438 0.000000 13 H 1.088734 1.763270 0.000000 14 H 1.090302 1.761331 1.765125 0.000000 15 C 4.965448 5.403038 5.837032 4.863895 0.000000 16 H 5.375630 5.774620 6.187589 5.474689 1.086551 17 H 5.153361 5.399317 6.134040 4.997790 1.089249 18 H 5.704454 6.245577 6.521612 5.465457 1.088996 19 O 3.980823 4.782385 4.505121 4.026966 2.330671 20 O 3.358042 4.345619 3.602909 3.401563 3.584040 21 O 3.665686 3.777615 4.491251 4.132197 2.682505 22 O 3.686091 3.413143 4.456224 4.358218 4.024930 23 H 4.500477 4.138133 5.335941 5.068979 4.131150 16 17 18 19 20 16 H 0.000000 17 H 1.766702 0.000000 18 H 1.771894 1.770005 0.000000 19 O 2.515587 3.288430 2.639078 0.000000 20 O 3.862280 4.422604 3.865882 1.385118 0.000000 21 O 2.451353 2.826593 3.745250 2.962552 3.695305 22 O 3.802520 3.941592 5.107393 4.249335 4.719288 23 H 3.856608 3.847329 5.213877 4.818279 5.463132 21 22 23 21 O 0.000000 22 O 1.426404 0.000000 23 H 1.859185 0.961233 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684279 0.462932 1.300917 2 1 0 -1.466516 0.033607 2.278503 3 1 0 -1.345117 1.495044 1.285016 4 1 0 -2.762878 0.461174 1.150515 5 6 0 -1.028317 -0.377180 0.211147 6 6 0 0.526592 -0.238248 0.300735 7 1 0 0.793702 -0.292855 1.363722 8 6 0 1.037980 1.052288 -0.295833 9 1 0 -0.073253 1.467347 -0.925751 10 1 0 1.692922 0.877121 -1.144499 11 6 0 1.487151 2.138650 0.637657 12 1 0 2.399841 1.830824 1.157308 13 1 0 1.706739 3.058618 0.098416 14 1 0 0.737119 2.359969 1.397413 15 6 0 -1.485042 -1.824409 0.297205 16 1 0 -1.140651 -2.395192 -0.560813 17 1 0 -1.092395 -2.286811 1.201901 18 1 0 -2.572985 -1.856722 0.332537 19 8 0 -1.426314 0.047418 -1.090181 20 8 0 -1.210527 1.409041 -1.224236 21 8 0 1.074315 -1.364057 -0.361275 22 8 0 2.483788 -1.322515 -0.146130 23 1 0 2.628856 -2.195411 0.229338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5080106 1.1940527 0.8776724 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0320216251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0162281306 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005289 0.001204 -0.005769 Ang= 0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136071640 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000059884 0.000150238 -0.000011362 2 1 0.000016688 0.000009072 -0.000012946 3 1 -0.000163176 -0.000109157 0.000059062 4 1 -0.000016822 -0.000013755 0.000010646 5 6 -0.000118804 -0.000178862 0.000426609 6 6 -0.000041352 -0.000067033 0.000323906 7 1 0.000023543 -0.000115464 0.000030851 8 6 0.000234623 0.000025240 -0.000012617 9 1 0.000135436 0.000184723 -0.000117151 10 1 0.000238875 -0.000086816 0.000205855 11 6 0.000171301 0.000051145 0.000088519 12 1 0.000035353 0.000025718 0.000037736 13 1 -0.000022563 0.000031805 -0.000014204 14 1 0.000108759 0.000032139 -0.000005327 15 6 -0.000044084 -0.000115332 0.000130999 16 1 -0.000012098 0.000004520 -0.000014671 17 1 0.000029053 -0.000003235 -0.000017970 18 1 -0.000016776 -0.000006528 0.000039396 19 8 -0.000087483 -0.001012399 -0.000295806 20 8 -0.000680136 0.001294858 -0.000437725 21 8 -0.001545146 0.000193227 -0.000637349 22 8 0.001570844 0.000026666 -0.000316026 23 1 0.000243850 -0.000320770 0.000539574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570844 RMS 0.000381638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088954 RMS 0.000448425 Search for a saddle point. Step number 2 out of a maximum of 116 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 --- -0.19468 -0.00276 0.00140 0.00203 0.00236 Eigenvalues --- 0.00339 0.01037 0.01143 0.02445 0.03074 Eigenvalues --- 0.03922 0.04295 0.04408 0.04425 0.04597 Eigenvalues --- 0.04715 0.05535 0.05671 0.06308 0.06525 Eigenvalues --- 0.07274 0.07898 0.09788 0.11192 0.11828 Eigenvalues --- 0.12053 0.12384 0.13014 0.13855 0.14085 Eigenvalues --- 0.14477 0.14907 0.15009 0.16770 0.17366 Eigenvalues --- 0.18086 0.18318 0.22259 0.22905 0.24120 Eigenvalues --- 0.24872 0.26240 0.26910 0.27585 0.29373 Eigenvalues --- 0.30640 0.31533 0.31811 0.32822 0.32959 Eigenvalues --- 0.33073 0.33245 0.33405 0.33576 0.33626 Eigenvalues --- 0.33929 0.34228 0.34319 0.40169 0.48961 Eigenvalues --- 0.49253 0.61785 1.12378 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.93079 0.15284 0.09877 0.09633 0.09193 D46 D35 D42 D39 D44 1 0.08322 0.06964 0.05430 -0.05246 -0.05230 RFO step: Lambda0=4.531546363D-06 Lambda=-2.93729161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03495208 RMS(Int)= 0.05154572 Iteration 2 RMS(Cart)= 0.03180126 RMS(Int)= 0.03231079 Iteration 3 RMS(Cart)= 0.03240871 RMS(Int)= 0.01315377 Iteration 4 RMS(Cart)= 0.02182466 RMS(Int)= 0.00146877 Iteration 5 RMS(Cart)= 0.00136612 RMS(Int)= 0.00001643 Iteration 6 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001632 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 -0.00001 0.00000 -0.00007 -0.00007 2.05914 R2 2.05324 -0.00016 0.00000 -0.00196 -0.00196 2.05127 R3 2.05798 0.00001 0.00000 -0.00014 -0.00014 2.05784 R4 2.88062 0.00015 0.00000 -0.00003 -0.00003 2.88060 R5 2.95491 0.00101 0.00000 0.00268 0.00268 2.95760 R6 2.87243 0.00013 0.00000 0.00155 0.00155 2.87398 R7 2.69386 0.00110 0.00000 0.00267 0.00267 2.69653 R8 2.07377 0.00004 0.00000 0.00110 0.00110 2.07487 R9 2.85523 0.00022 0.00000 -0.00070 -0.00070 2.85454 R10 2.67628 0.00038 0.00000 0.01087 0.01087 2.68716 R11 2.05265 -0.00001 0.00000 -0.00035 -0.00035 2.05231 R12 2.83669 0.00026 0.00000 0.00224 0.00224 2.83893 R13 2.22465 0.00011 0.00000 0.00939 0.00939 2.23405 R14 2.06819 0.00004 0.00000 0.00003 0.00003 2.06822 R15 2.05741 0.00003 0.00000 -0.00008 -0.00008 2.05733 R16 2.06037 -0.00007 0.00000 -0.00116 -0.00116 2.05921 R17 2.05328 0.00001 0.00000 -0.00047 -0.00047 2.05281 R18 2.05838 0.00000 0.00000 0.00023 0.00023 2.05862 R19 2.05790 0.00002 0.00000 -0.00030 -0.00030 2.05761 R20 2.61749 0.00141 0.00000 0.01138 0.01138 2.62888 R21 2.69551 0.00182 0.00000 -0.00072 -0.00072 2.69480 R22 1.81647 0.00053 0.00000 0.00441 0.00441 1.82088 A1 1.90182 -0.00005 0.00000 0.00051 0.00050 1.90232 A2 1.89778 0.00001 0.00000 -0.00139 -0.00139 1.89639 A3 1.91583 -0.00004 0.00000 -0.00058 -0.00059 1.91524 A4 1.88459 -0.00007 0.00000 -0.00114 -0.00114 1.88346 A5 1.95923 0.00018 0.00000 0.00458 0.00458 1.96381 A6 1.90347 -0.00003 0.00000 -0.00215 -0.00215 1.90132 A7 1.91557 0.00025 0.00000 0.00749 0.00748 1.92305 A8 1.93366 0.00011 0.00000 -0.00372 -0.00372 1.92995 A9 1.94800 -0.00024 0.00000 0.00237 0.00238 1.95038 A10 1.96074 -0.00061 0.00000 -0.00484 -0.00484 1.95591 A11 1.87912 0.00066 0.00000 -0.00564 -0.00565 1.87348 A12 1.82490 -0.00019 0.00000 0.00401 0.00400 1.82891 A13 1.86828 -0.00036 0.00000 -0.00236 -0.00236 1.86592 A14 1.97124 0.00148 0.00000 0.00191 0.00190 1.97315 A15 1.86207 -0.00060 0.00000 -0.00574 -0.00574 1.85633 A16 1.92046 -0.00040 0.00000 0.00130 0.00130 1.92175 A17 1.89557 0.00025 0.00000 0.00611 0.00610 1.90167 A18 1.94284 -0.00041 0.00000 -0.00119 -0.00119 1.94165 A19 1.95500 -0.00012 0.00000 -0.00575 -0.00585 1.94915 A20 2.06449 0.00026 0.00000 0.00177 0.00170 2.06619 A21 2.00661 -0.00021 0.00000 -0.01249 -0.01256 1.99406 A22 1.91904 0.00004 0.00000 -0.00199 -0.00200 1.91705 A23 1.94321 -0.00004 0.00000 -0.00171 -0.00171 1.94150 A24 1.95454 0.00012 0.00000 0.00481 0.00481 1.95935 A25 1.88035 -0.00001 0.00000 -0.00034 -0.00035 1.88000 A26 1.87539 -0.00007 0.00000 -0.00005 -0.00005 1.87534 A27 1.88847 -0.00005 0.00000 -0.00081 -0.00081 1.88766 A28 1.93929 0.00000 0.00000 0.00020 0.00019 1.93949 A29 1.92079 -0.00001 0.00000 -0.00171 -0.00171 1.91909 A30 1.90739 0.00002 0.00000 0.00177 0.00177 1.90916 A31 1.89507 0.00000 0.00000 0.00004 0.00004 1.89511 A32 1.90359 0.00000 0.00000 0.00138 0.00138 1.90497 A33 1.89714 0.00000 0.00000 -0.00172 -0.00172 1.89542 A34 1.91522 0.00209 0.00000 0.00127 0.00127 1.91649 A35 1.74635 0.00044 0.00000 0.00004 0.00004 1.74638 A36 1.86346 0.00046 0.00000 0.03048 0.03048 1.89394 A37 1.75340 0.00040 0.00000 0.02424 0.02424 1.77765 D1 -1.18969 0.00045 0.00000 0.01422 0.01423 -1.17546 D2 0.98565 -0.00007 0.00000 0.01074 0.01074 0.99640 D3 3.01165 -0.00039 0.00000 0.01485 0.01484 3.02649 D4 0.92823 0.00048 0.00000 0.01753 0.01754 0.94577 D5 3.10358 -0.00004 0.00000 0.01405 0.01405 3.11763 D6 -1.15361 -0.00035 0.00000 0.01815 0.01815 -1.13546 D7 3.01601 0.00048 0.00000 0.01755 0.01756 3.03357 D8 -1.09183 -0.00003 0.00000 0.01407 0.01407 -1.07776 D9 0.93417 -0.00035 0.00000 0.01818 0.01817 0.95233 D10 0.74836 0.00008 0.00000 0.03399 0.03399 0.78235 D11 -1.36798 -0.00010 0.00000 0.03281 0.03281 -1.33517 D12 2.77514 -0.00010 0.00000 0.03709 0.03709 2.81222 D13 -1.41123 0.00017 0.00000 0.03673 0.03674 -1.37449 D14 2.75562 0.00000 0.00000 0.03554 0.03555 2.79117 D15 0.61555 0.00000 0.00000 0.03982 0.03983 0.65538 D16 2.87197 0.00034 0.00000 0.03786 0.03784 2.90982 D17 0.75563 0.00016 0.00000 0.03667 0.03666 0.79229 D18 -1.38443 0.00016 0.00000 0.04095 0.04094 -1.34349 D19 2.99357 -0.00012 0.00000 -0.01402 -0.01402 2.97954 D20 -1.18998 -0.00013 0.00000 -0.01496 -0.01497 -1.20495 D21 0.89209 -0.00013 0.00000 -0.01702 -0.01702 0.87506 D22 -1.14015 -0.00015 0.00000 -0.01053 -0.01052 -1.15068 D23 0.95949 -0.00016 0.00000 -0.01148 -0.01147 0.94802 D24 3.04155 -0.00016 0.00000 -0.01353 -0.01352 3.02803 D25 0.89263 0.00023 0.00000 -0.01727 -0.01727 0.87535 D26 2.99227 0.00022 0.00000 -0.01822 -0.01822 2.97404 D27 -1.20885 0.00022 0.00000 -0.02027 -0.02027 -1.22913 D28 0.92035 -0.00032 0.00000 -0.00483 -0.00484 0.91550 D29 -1.18297 -0.00091 0.00000 -0.01184 -0.01184 -1.19481 D30 3.01169 -0.00043 0.00000 -0.00561 -0.00560 3.00609 D31 -2.05096 0.00000 0.00000 -0.04898 -0.04898 -2.09994 D32 1.83625 0.00019 0.00000 -0.02355 -0.02355 1.81271 D33 2.14571 -0.00025 0.00000 -0.04814 -0.04814 2.09757 D34 -0.25026 -0.00006 0.00000 -0.02271 -0.02271 -0.27297 D35 0.04335 -0.00003 0.00000 -0.05590 -0.05590 -0.01255 D36 -2.35262 0.00016 0.00000 -0.03047 -0.03047 -2.38309 D37 -3.02547 0.00057 0.00000 -0.02094 -0.02093 -3.04639 D38 -1.01701 -0.00002 0.00000 -0.02364 -0.02365 -1.04066 D39 1.09994 -0.00061 0.00000 -0.01873 -0.01874 1.08121 D40 1.19060 -0.00005 0.00000 0.00721 0.00723 1.19783 D41 -3.00997 -0.00006 0.00000 0.00439 0.00442 -3.00555 D42 -0.89305 -0.00006 0.00000 0.00551 0.00553 -0.88751 D43 -1.18421 0.00010 0.00000 0.03037 0.03035 -1.15386 D44 0.89841 0.00009 0.00000 0.02755 0.02753 0.92594 D45 3.01533 0.00008 0.00000 0.02867 0.02865 3.04398 D46 0.94164 0.00027 0.00000 -0.00508 -0.00508 0.93656 D47 2.18843 -0.00062 0.00000 -0.72787 -0.72787 1.46057 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.680808 0.001800 NO RMS Displacement 0.099621 0.001200 NO Predicted change in Energy=-1.334902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653522 0.462409 1.306995 2 1 0 -1.413382 0.023265 2.274890 3 1 0 -1.310393 1.492118 1.291303 4 1 0 -2.735716 0.468084 1.185925 5 6 0 -1.035586 -0.375874 0.193861 6 6 0 0.525464 -0.276253 0.245966 7 1 0 0.817602 -0.387259 1.298526 8 6 0 1.053703 1.027316 -0.304898 9 1 0 -0.065508 1.476128 -0.931134 10 1 0 1.719589 0.866247 -1.147585 11 6 0 1.527097 2.072729 0.664590 12 1 0 2.442326 1.733141 1.159434 13 1 0 1.753000 3.008595 0.156284 14 1 0 0.791887 2.277647 1.442339 15 6 0 -1.519315 -1.815322 0.277336 16 1 0 -1.217370 -2.381266 -0.599355 17 1 0 -1.103176 -2.296706 1.161548 18 1 0 -2.605392 -1.827777 0.353828 19 8 0 -1.447576 0.072570 -1.096614 20 8 0 -1.211586 1.438106 -1.218661 21 8 0 1.022460 -1.386213 -0.490930 22 8 0 2.442828 -1.412737 -0.366842 23 1 0 2.559640 -1.871939 0.472178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089649 0.000000 3 H 1.085488 1.770757 0.000000 4 H 1.088961 1.769824 1.758208 0.000000 5 C 1.524346 2.152376 2.183871 2.141705 0.000000 6 C 2.533650 2.822298 2.755039 3.474602 1.565093 7 H 2.613132 2.469636 2.839097 3.656550 2.157479 8 C 3.200998 3.708090 2.890130 4.110352 2.565702 9 H 2.925515 3.769107 2.547395 3.553605 2.374147 10 H 4.191172 4.715873 3.939630 5.045151 3.306559 11 C 3.622451 3.929349 2.963314 4.584567 3.575554 12 H 4.290979 4.362843 3.762763 5.330403 4.180448 13 H 4.405859 4.840110 3.601715 5.259557 4.385459 14 H 3.048513 3.261685 2.249322 3.972940 3.455361 15 C 2.503251 2.716955 3.465680 2.742100 1.520846 16 H 3.451216 3.752530 4.311189 3.689363 2.164218 17 H 2.817224 2.591915 3.796704 3.210895 2.151879 18 H 2.656979 2.921939 3.684778 2.445475 2.144273 19 O 2.443712 3.372039 2.781382 2.650608 1.426943 20 O 2.743398 3.774573 2.512489 3.007649 2.305801 21 O 3.716291 3.945848 4.111368 4.513773 2.392755 22 O 4.806036 4.889908 5.027355 5.724150 3.672715 23 H 4.888439 4.756729 5.192784 5.833176 3.904013 6 7 8 9 10 6 C 0.000000 7 H 1.097975 0.000000 8 C 1.510556 2.151217 0.000000 9 H 2.192179 3.037017 1.358762 0.000000 10 H 2.161765 2.892805 1.086033 1.898782 0.000000 11 C 2.587708 2.637575 1.502298 2.332093 2.185551 12 H 2.923431 2.674915 2.137927 3.275020 2.568306 13 H 3.507865 3.702906 2.151087 2.614939 2.508156 14 H 2.832789 2.668907 2.164420 2.647816 3.091988 15 C 2.559460 2.922904 3.878145 3.795734 4.439787 16 H 2.860615 3.423321 4.106447 4.039351 4.412780 17 H 2.751906 2.711851 4.225129 4.437381 4.827460 18 H 3.495872 3.832027 4.687691 4.360955 5.312011 19 O 2.411864 3.328539 2.791908 1.976733 3.265495 20 O 2.846314 3.712922 2.476943 1.182207 2.987283 21 O 1.421982 2.059619 2.420889 3.093614 2.447603 22 O 2.311582 2.542915 2.808445 3.867261 2.515235 23 H 2.595237 2.433480 3.358179 4.479981 3.290438 11 12 13 14 15 11 C 0.000000 12 H 1.094456 0.000000 13 H 1.088693 1.763026 0.000000 14 H 1.089687 1.760816 1.764075 0.000000 15 C 4.954546 5.391130 5.830341 4.842652 0.000000 16 H 5.382168 5.780577 6.200379 5.469104 1.086302 17 H 5.124184 5.367519 6.108561 4.959316 1.089372 18 H 5.691044 6.229655 6.513456 5.438829 1.088839 19 O 3.993890 4.793599 4.520364 4.040278 2.336027 20 O 3.383751 4.369606 3.625698 3.435062 3.594093 21 O 3.681599 3.803958 4.501879 4.149044 2.689793 22 O 3.748452 3.496579 4.505297 4.429185 4.034305 23 H 4.082104 3.671878 4.956820 4.613591 4.083998 16 17 18 19 20 16 H 0.000000 17 H 1.766627 0.000000 18 H 1.772431 1.768886 0.000000 19 O 2.514274 3.291106 2.656245 0.000000 20 O 3.869261 4.430121 3.883479 1.391142 0.000000 21 O 2.453309 2.842184 3.750987 2.931890 3.673872 22 O 3.793305 3.961253 5.116263 4.227759 4.712499 23 H 3.958965 3.751251 5.166576 4.722288 5.295043 21 22 23 21 O 0.000000 22 O 1.426025 0.000000 23 H 1.877879 0.963569 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687837 0.514954 1.277089 2 1 0 -1.470110 0.119692 2.268904 3 1 0 -1.354468 1.546766 1.226952 4 1 0 -2.766300 0.503708 1.126668 5 6 0 -1.031399 -0.362762 0.217686 6 6 0 0.526583 -0.244007 0.307704 7 1 0 0.790758 -0.307303 1.371543 8 6 0 1.057018 1.040841 -0.283554 9 1 0 -0.048888 1.450590 -0.958324 10 1 0 1.747347 0.851631 -1.100324 11 6 0 1.493372 2.131337 0.653096 12 1 0 2.397928 1.822939 1.186485 13 1 0 1.724017 3.047328 0.111787 14 1 0 0.735105 2.360858 1.401272 15 6 0 -1.503174 -1.802598 0.349124 16 1 0 -1.171747 -2.401705 -0.494250 17 1 0 -1.106812 -2.241672 1.263916 18 1 0 -2.590769 -1.823663 0.396680 19 8 0 -1.412130 0.026304 -1.101343 20 8 0 -1.186208 1.387967 -1.274862 21 8 0 1.054444 -1.378585 -0.367667 22 8 0 2.471057 -1.384351 -0.204203 23 1 0 2.569245 -1.806436 0.656418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4984007 1.1891028 0.8810176 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4065457354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.3905957740 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007728 0.002153 0.004254 Ang= 1.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.135163324 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000112705 -0.000268147 -0.000056450 2 1 -0.000007403 -0.000028441 0.000150091 3 1 0.000230628 0.000368651 -0.000147499 4 1 -0.000025274 -0.000047559 0.000006058 5 6 0.000101390 0.000027166 -0.000360407 6 6 0.000405075 0.001176229 -0.004113068 7 1 0.000012384 -0.000409734 0.001048541 8 6 -0.000624912 0.000212191 -0.000206903 9 1 -0.000701435 -0.000604255 0.000306507 10 1 -0.000744695 0.000057335 -0.000480154 11 6 -0.000843428 -0.000018521 -0.000402267 12 1 0.000231649 0.000114300 0.000029979 13 1 0.000153570 0.000011570 0.000038507 14 1 -0.000186998 -0.000016524 0.000177004 15 6 0.000012489 0.000173428 -0.000358753 16 1 0.000084311 -0.000105048 0.000020224 17 1 0.000050718 -0.000092417 -0.000044972 18 1 -0.000085204 0.000085786 -0.000099980 19 8 0.000491374 0.001892399 0.000701378 20 8 0.002482270 -0.002429149 0.001242307 21 8 0.001791248 -0.000633768 0.002315535 22 8 -0.003677544 0.002644521 0.000692732 23 1 0.000737081 -0.002110012 -0.000458410 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113068 RMS 0.001054733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006319987 RMS 0.001233785 Search for a saddle point. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19449 0.00135 0.00201 0.00236 0.00338 Eigenvalues --- 0.00569 0.01038 0.01147 0.02454 0.03074 Eigenvalues --- 0.03923 0.04295 0.04409 0.04425 0.04597 Eigenvalues --- 0.04715 0.05535 0.05671 0.06309 0.06529 Eigenvalues --- 0.07275 0.07898 0.09785 0.11194 0.11829 Eigenvalues --- 0.12053 0.12384 0.13014 0.13855 0.14085 Eigenvalues --- 0.14477 0.14907 0.15009 0.16772 0.17401 Eigenvalues --- 0.18087 0.18317 0.22261 0.22922 0.24120 Eigenvalues --- 0.24877 0.26247 0.26918 0.27585 0.29373 Eigenvalues --- 0.30648 0.31533 0.31811 0.32823 0.32960 Eigenvalues --- 0.33073 0.33245 0.33405 0.33576 0.33626 Eigenvalues --- 0.33929 0.34228 0.34320 0.40204 0.48964 Eigenvalues --- 0.49256 0.61793 1.12947 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93096 -0.15221 -0.09852 -0.09602 -0.09176 D46 D35 D42 D44 D39 1 -0.08327 -0.07079 -0.05413 0.05272 0.05201 RFO step: Lambda0=2.763337222D-05 Lambda=-1.95252139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154006 RMS(Int)= 0.02650818 Iteration 2 RMS(Cart)= 0.03217064 RMS(Int)= 0.00768928 Iteration 3 RMS(Cart)= 0.01171920 RMS(Int)= 0.00043921 Iteration 4 RMS(Cart)= 0.00045618 RMS(Int)= 0.00000838 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00014 0.00000 0.00020 0.00020 2.05934 R2 2.05127 0.00043 0.00000 0.00128 0.00128 2.05256 R3 2.05784 0.00002 0.00000 0.00018 0.00018 2.05802 R4 2.88060 -0.00015 0.00000 -0.00005 -0.00005 2.88055 R5 2.95760 -0.00272 0.00000 -0.00146 -0.00146 2.95614 R6 2.87398 -0.00010 0.00000 -0.00083 -0.00083 2.87315 R7 2.69653 -0.00305 0.00000 -0.00170 -0.00170 2.69483 R8 2.07487 0.00105 0.00000 0.00078 0.00078 2.07565 R9 2.85454 -0.00009 0.00000 0.00006 0.00006 2.85459 R10 2.68716 -0.00165 0.00000 -0.00825 -0.00825 2.67891 R11 2.05231 -0.00009 0.00000 0.00009 0.00009 2.05239 R12 2.83893 -0.00024 0.00000 -0.00122 -0.00122 2.83771 R13 2.23405 -0.00062 0.00000 -0.00740 -0.00740 2.22665 R14 2.06822 0.00017 0.00000 0.00027 0.00027 2.06849 R15 2.05733 0.00002 0.00000 0.00024 0.00024 2.05757 R16 2.05921 0.00025 0.00000 0.00072 0.00072 2.05993 R17 2.05281 0.00006 0.00000 0.00037 0.00037 2.05319 R18 2.05862 0.00002 0.00000 -0.00010 -0.00010 2.05851 R19 2.05761 0.00008 0.00000 0.00027 0.00027 2.05787 R20 2.62888 -0.00281 0.00000 -0.00740 -0.00740 2.62148 R21 2.69480 -0.00292 0.00000 0.00037 0.00037 2.69516 R22 1.82088 0.00070 0.00000 -0.00156 -0.00156 1.81932 A1 1.90232 0.00007 0.00000 0.00015 0.00015 1.90247 A2 1.89639 -0.00004 0.00000 0.00046 0.00045 1.89684 A3 1.91524 0.00013 0.00000 0.00082 0.00082 1.91606 A4 1.88346 0.00011 0.00000 0.00062 0.00062 1.88408 A5 1.96381 -0.00027 0.00000 -0.00305 -0.00305 1.96076 A6 1.90132 0.00000 0.00000 0.00109 0.00109 1.90241 A7 1.92305 -0.00023 0.00000 -0.00347 -0.00348 1.91958 A8 1.92995 -0.00057 0.00000 0.00261 0.00261 1.93256 A9 1.95038 0.00068 0.00000 -0.00162 -0.00161 1.94876 A10 1.95591 0.00167 0.00000 0.00284 0.00284 1.95875 A11 1.87348 -0.00233 0.00000 0.00215 0.00214 1.87562 A12 1.82891 0.00082 0.00000 -0.00243 -0.00243 1.82648 A13 1.86592 0.00078 0.00000 0.00020 0.00020 1.86612 A14 1.97315 -0.00395 0.00000 -0.00096 -0.00097 1.97218 A15 1.85633 0.00120 0.00000 0.00243 0.00243 1.85876 A16 1.92175 0.00144 0.00000 0.00125 0.00125 1.92300 A17 1.90167 -0.00092 0.00000 -0.00502 -0.00502 1.89665 A18 1.94165 0.00144 0.00000 0.00185 0.00185 1.94350 A19 1.94915 -0.00014 0.00000 0.00338 0.00332 1.95247 A20 2.06619 0.00014 0.00000 0.00032 0.00028 2.06647 A21 1.99406 0.00041 0.00000 0.00830 0.00826 2.00232 A22 1.91705 0.00015 0.00000 0.00218 0.00218 1.91923 A23 1.94150 0.00008 0.00000 0.00079 0.00079 1.94229 A24 1.95935 -0.00009 0.00000 -0.00251 -0.00251 1.95684 A25 1.88000 -0.00020 0.00000 -0.00095 -0.00095 1.87905 A26 1.87534 0.00000 0.00000 -0.00002 -0.00002 1.87531 A27 1.88766 0.00004 0.00000 0.00051 0.00051 1.88817 A28 1.93949 0.00006 0.00000 -0.00027 -0.00027 1.93922 A29 1.91909 0.00010 0.00000 0.00128 0.00128 1.92037 A30 1.90916 -0.00014 0.00000 -0.00105 -0.00105 1.90810 A31 1.89511 -0.00012 0.00000 -0.00060 -0.00060 1.89450 A32 1.90497 0.00002 0.00000 -0.00073 -0.00073 1.90424 A33 1.89542 0.00007 0.00000 0.00141 0.00141 1.89683 A34 1.91649 -0.00632 0.00000 -0.00090 -0.00090 1.91559 A35 1.74638 -0.00143 0.00000 0.00025 0.00025 1.74663 A36 1.89394 -0.00092 0.00000 -0.01953 -0.01953 1.87441 A37 1.77765 0.00110 0.00000 -0.01213 -0.01213 1.76552 D1 -1.17546 -0.00138 0.00000 -0.00005 -0.00005 -1.17551 D2 0.99640 0.00018 0.00000 0.00296 0.00296 0.99935 D3 3.02649 0.00126 0.00000 0.00060 0.00060 3.02708 D4 0.94577 -0.00139 0.00000 -0.00133 -0.00133 0.94444 D5 3.11763 0.00018 0.00000 0.00168 0.00168 3.11931 D6 -1.13546 0.00125 0.00000 -0.00068 -0.00069 -1.13615 D7 3.03357 -0.00141 0.00000 -0.00174 -0.00174 3.03183 D8 -1.07776 0.00015 0.00000 0.00127 0.00127 -1.07649 D9 0.95233 0.00123 0.00000 -0.00109 -0.00110 0.95124 D10 0.78235 0.00003 0.00000 -0.01456 -0.01456 0.76779 D11 -1.33517 0.00012 0.00000 -0.01566 -0.01566 -1.35084 D12 2.81222 -0.00007 0.00000 -0.01906 -0.01906 2.79316 D13 -1.37449 -0.00025 0.00000 -0.01741 -0.01741 -1.39190 D14 2.79117 -0.00015 0.00000 -0.01851 -0.01851 2.77266 D15 0.65538 -0.00034 0.00000 -0.02191 -0.02191 0.63348 D16 2.90982 -0.00074 0.00000 -0.01726 -0.01726 2.89256 D17 0.79229 -0.00065 0.00000 -0.01836 -0.01836 0.77393 D18 -1.34349 -0.00084 0.00000 -0.02176 -0.02176 -1.36525 D19 2.97954 0.00020 0.00000 0.00383 0.00383 2.98337 D20 -1.20495 0.00017 0.00000 0.00375 0.00375 -1.20120 D21 0.87506 0.00023 0.00000 0.00560 0.00560 0.88066 D22 -1.15068 0.00068 0.00000 0.00328 0.00328 -1.14739 D23 0.94802 0.00064 0.00000 0.00320 0.00320 0.95122 D24 3.02803 0.00070 0.00000 0.00505 0.00505 3.03308 D25 0.87535 -0.00079 0.00000 0.00582 0.00581 0.88117 D26 2.97404 -0.00083 0.00000 0.00573 0.00573 2.97978 D27 -1.22913 -0.00077 0.00000 0.00759 0.00758 -1.22154 D28 0.91550 0.00107 0.00000 0.00454 0.00453 0.92004 D29 -1.19481 0.00247 0.00000 0.00840 0.00840 -1.18641 D30 3.00609 0.00125 0.00000 0.00533 0.00533 3.01142 D31 -2.09994 0.00018 0.00000 0.02196 0.02196 -2.07798 D32 1.81271 -0.00047 0.00000 0.00432 0.00433 1.81703 D33 2.09757 0.00079 0.00000 0.02148 0.02148 2.11905 D34 -0.27297 0.00015 0.00000 0.00384 0.00384 -0.26913 D35 -0.01255 0.00002 0.00000 0.02574 0.02574 0.01319 D36 -2.38309 -0.00062 0.00000 0.00810 0.00810 -2.37499 D37 -3.04639 -0.00125 0.00000 0.01683 0.01683 -3.02956 D38 -1.04066 -0.00016 0.00000 0.01588 0.01588 -1.02478 D39 1.08121 0.00196 0.00000 0.01528 0.01528 1.09649 D40 1.19783 0.00028 0.00000 0.00696 0.00697 1.20481 D41 -3.00555 0.00018 0.00000 0.00769 0.00770 -2.99785 D42 -0.88751 0.00023 0.00000 0.00714 0.00715 -0.88036 D43 -1.15386 -0.00015 0.00000 -0.00894 -0.00895 -1.16281 D44 0.92594 -0.00025 0.00000 -0.00821 -0.00823 0.91772 D45 3.04398 -0.00019 0.00000 -0.00876 -0.00877 3.03521 D46 0.93656 -0.00085 0.00000 0.00252 0.00252 0.93908 D47 1.46057 0.00372 0.00000 0.46588 0.46588 1.92645 Item Value Threshold Converged? Maximum Force 0.006320 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.523516 0.001800 NO RMS Displacement 0.067078 0.001200 NO Predicted change in Energy=-1.181217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660802 0.465387 1.308477 2 1 0 -1.425082 0.029260 2.278941 3 1 0 -1.319995 1.496570 1.291953 4 1 0 -2.742286 0.467242 1.180292 5 6 0 -1.031154 -0.370848 0.200413 6 6 0 0.527786 -0.259501 0.266794 7 1 0 0.810163 -0.352064 1.324220 8 6 0 1.051430 1.038818 -0.300686 9 1 0 -0.060565 1.475884 -0.923348 10 1 0 1.710144 0.873380 -1.148210 11 6 0 1.512248 2.101607 0.654869 12 1 0 2.430603 1.780451 1.156494 13 1 0 1.728336 3.033660 0.135149 14 1 0 0.772084 2.307082 1.428290 15 6 0 -1.508590 -1.812329 0.276723 16 1 0 -1.192843 -2.375878 -0.596887 17 1 0 -1.101636 -2.293597 1.165196 18 1 0 -2.595718 -1.829145 0.337929 19 8 0 -1.437515 0.075754 -1.091493 20 8 0 -1.202230 1.437533 -1.212315 21 8 0 1.041605 -1.376065 -0.439544 22 8 0 2.456967 -1.377220 -0.263896 23 1 0 2.574121 -2.148971 0.299622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089757 0.000000 3 H 1.086167 1.771493 0.000000 4 H 1.089056 1.770278 1.759231 0.000000 5 C 1.524320 2.153031 2.182232 2.142553 0.000000 6 C 2.529918 2.818832 2.747550 3.472177 1.564321 7 H 2.602718 2.460329 2.820649 3.648544 2.157254 8 C 3.205375 3.715749 2.893042 4.112454 2.564257 9 H 2.926245 3.769520 2.548363 3.554475 2.369663 10 H 4.191067 4.720968 3.940114 5.040933 3.298727 11 C 3.629417 3.944634 2.965392 4.587841 3.576096 12 H 4.300243 4.380966 3.763765 5.337028 4.186400 13 H 4.411234 4.854514 3.604604 5.259781 4.382890 14 H 3.053708 3.277136 2.247735 3.974584 3.454079 15 C 2.505130 2.721635 3.466276 2.744975 1.520406 16 H 3.452852 3.756196 4.310422 3.693572 2.163787 17 H 2.818722 2.596288 3.798567 3.211572 2.152379 18 H 2.660998 2.931141 3.687548 2.450399 2.143222 19 O 2.441624 3.370777 2.777290 2.648905 1.426045 20 O 2.740392 3.771175 2.507730 3.006294 2.301154 21 O 3.708036 3.930603 4.102105 4.509932 2.390886 22 O 4.777403 4.849176 4.994474 5.702627 3.659966 23 H 5.078113 4.965482 5.425756 5.990354 4.021140 6 7 8 9 10 6 C 0.000000 7 H 1.098388 0.000000 8 C 1.510586 2.152460 0.000000 9 H 2.184984 3.025083 1.347318 0.000000 10 H 2.164168 2.902514 1.086080 1.883874 0.000000 11 C 2.587393 2.638457 1.501652 2.314312 2.190616 12 H 2.928086 2.683576 2.139045 3.259513 2.579438 13 H 3.507643 3.704060 2.151173 2.597547 2.512797 14 H 2.827739 2.661454 2.162380 2.629525 3.094157 15 C 2.560898 2.933639 3.875067 3.788046 4.427608 16 H 2.861042 3.434896 4.096907 4.027990 4.391920 17 H 2.756754 2.729435 4.229598 4.433377 4.825733 18 H 3.496444 3.841167 4.683453 4.352131 5.296479 19 O 2.412415 3.327274 2.783472 1.970946 3.247642 20 O 2.839127 3.699513 2.463539 1.178292 2.967204 21 O 1.417617 2.052561 2.418892 3.095555 2.451358 22 O 2.291869 2.506995 2.795377 3.861741 2.530802 23 H 2.785437 2.718497 3.583429 4.645084 3.460821 11 12 13 14 15 11 C 0.000000 12 H 1.094598 0.000000 13 H 1.088818 1.762628 0.000000 14 H 1.090066 1.761221 1.764808 0.000000 15 C 4.958564 5.403638 5.829352 4.847384 0.000000 16 H 5.378874 5.786085 6.191306 5.467394 1.086499 17 H 5.139129 5.392092 6.119592 4.974565 1.089318 18 H 5.694441 6.242046 6.510410 5.444204 1.088979 19 O 3.981829 4.787669 4.502940 4.026222 2.332793 20 O 3.360917 4.350440 3.598820 3.409814 3.587853 21 O 3.676064 3.800032 4.499727 4.138480 2.684560 22 O 3.720062 3.462527 4.488430 4.390491 4.025820 23 H 4.395588 4.024325 5.253767 4.937372 4.096630 16 17 18 19 20 16 H 0.000000 17 H 1.766359 0.000000 18 H 1.772246 1.769849 0.000000 19 O 2.512966 3.289268 2.648268 0.000000 20 O 3.862763 4.425382 3.875080 1.387226 0.000000 21 O 2.452987 2.830289 3.746981 2.945990 3.680802 22 O 3.798593 3.942804 5.108429 4.238282 4.712966 23 H 3.878818 3.779064 5.179863 4.793519 5.423080 21 22 23 21 O 0.000000 22 O 1.426219 0.000000 23 H 1.868784 0.962745 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687695 0.476271 1.290068 2 1 0 -1.460849 0.068707 2.274955 3 1 0 -1.363793 1.512352 1.252872 4 1 0 -2.766796 0.456544 1.144482 5 6 0 -1.026055 -0.376702 0.213861 6 6 0 0.529517 -0.237269 0.302485 7 1 0 0.795877 -0.298452 1.366329 8 6 0 1.040882 1.055102 -0.289252 9 1 0 -0.067761 1.457455 -0.940627 10 1 0 1.716161 0.879651 -1.121590 11 6 0 1.468177 2.149213 0.646322 12 1 0 2.383313 1.856389 1.170656 13 1 0 1.677350 3.071461 0.106665 14 1 0 0.712031 2.361439 1.402264 15 6 0 -1.480738 -1.823712 0.319027 16 1 0 -1.141305 -2.403570 -0.534806 17 1 0 -1.080603 -2.275548 1.225862 18 1 0 -2.568301 -1.857444 0.363129 19 8 0 -1.418357 0.030367 -1.095337 20 8 0 -1.203703 1.392482 -1.246871 21 8 0 1.073366 -1.362325 -0.366928 22 8 0 2.485457 -1.335037 -0.168544 23 1 0 2.606054 -2.090300 0.416190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5019155 1.1942466 0.8796211 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.8606201058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.8447731977 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004536 -0.000837 -0.005443 Ang= -0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136139685 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000026927 -0.000054083 0.000022306 2 1 0.000004559 0.000010124 0.000002070 3 1 -0.000006195 -0.000023565 0.000022931 4 1 -0.000008247 0.000008007 0.000000237 5 6 0.000096811 0.000064724 -0.000003386 6 6 -0.000203616 0.000273840 0.000403259 7 1 -0.000045135 0.000157196 -0.000182952 8 6 0.000116775 -0.000160099 0.000105882 9 1 -0.000075005 0.000035129 -0.000046892 10 1 -0.000078050 0.000075417 -0.000092378 11 6 0.000035481 -0.000005975 0.000004286 12 1 -0.000031513 -0.000040568 -0.000023408 13 1 -0.000010008 0.000002464 -0.000008195 14 1 -0.000004078 -0.000007097 -0.000013573 15 6 -0.000005161 0.000018255 -0.000073346 16 1 0.000003722 -0.000001740 -0.000004475 17 1 -0.000027943 0.000002665 0.000039463 18 1 0.000003681 -0.000018431 -0.000011252 19 8 -0.000097167 0.000040067 -0.000013732 20 8 0.000075069 -0.000023222 -0.000018367 21 8 0.000716906 -0.000404935 0.000039704 22 8 -0.000264415 -0.000025442 0.000163850 23 1 -0.000169545 0.000077266 -0.000312035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716906 RMS 0.000141345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449350 RMS 0.000093681 Search for a saddle point. Step number 4 out of a maximum of 116 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 --- -0.19428 0.00148 0.00205 0.00242 0.00338 Eigenvalues --- 0.00685 0.01038 0.01149 0.02453 0.03074 Eigenvalues --- 0.03922 0.04295 0.04409 0.04426 0.04597 Eigenvalues --- 0.04716 0.05535 0.05671 0.06313 0.06531 Eigenvalues --- 0.07277 0.07898 0.09789 0.11197 0.11829 Eigenvalues --- 0.12054 0.12384 0.13015 0.13856 0.14085 Eigenvalues --- 0.14478 0.14908 0.15009 0.16774 0.17419 Eigenvalues --- 0.18089 0.18319 0.22262 0.22939 0.24122 Eigenvalues --- 0.24882 0.26252 0.26969 0.27597 0.29426 Eigenvalues --- 0.30672 0.31538 0.31813 0.32825 0.32961 Eigenvalues --- 0.33073 0.33246 0.33405 0.33577 0.33626 Eigenvalues --- 0.33929 0.34228 0.34319 0.40224 0.48970 Eigenvalues --- 0.49260 0.61798 1.12960 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93108 -0.15173 -0.09834 -0.09597 -0.09176 D46 D35 D42 D44 D39 1 -0.08315 -0.07059 -0.05430 0.05269 0.05185 RFO step: Lambda0=1.231807915D-07 Lambda=-2.73682111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01120279 RMS(Int)= 0.00014173 Iteration 2 RMS(Cart)= 0.00015908 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 0.00000 -0.00004 -0.00004 2.05930 R2 2.05256 -0.00002 0.00000 0.00014 0.00014 2.05270 R3 2.05802 0.00001 0.00000 0.00000 0.00000 2.05801 R4 2.88055 0.00002 0.00000 0.00010 0.00010 2.88065 R5 2.95614 0.00006 0.00000 -0.00015 -0.00015 2.95599 R6 2.87315 0.00000 0.00000 -0.00001 -0.00001 2.87314 R7 2.69483 0.00012 0.00000 0.00028 0.00028 2.69511 R8 2.07565 -0.00020 0.00000 -0.00126 -0.00126 2.07440 R9 2.85459 -0.00010 0.00000 0.00019 0.00019 2.85479 R10 2.67891 0.00043 0.00000 0.00162 0.00162 2.68053 R11 2.05239 0.00001 0.00000 0.00015 0.00015 2.05254 R12 2.83771 -0.00007 0.00000 -0.00027 -0.00027 2.83744 R13 2.22665 -0.00008 0.00000 0.00132 0.00132 2.22797 R14 2.06849 -0.00003 0.00000 -0.00016 -0.00016 2.06833 R15 2.05757 0.00000 0.00000 -0.00004 -0.00004 2.05753 R16 2.05993 -0.00001 0.00000 0.00015 0.00015 2.06008 R17 2.05319 0.00000 0.00000 0.00001 0.00001 2.05320 R18 2.05851 0.00002 0.00000 0.00001 0.00001 2.05852 R19 2.05787 0.00000 0.00000 0.00001 0.00001 2.05788 R20 2.62148 0.00002 0.00000 -0.00036 -0.00036 2.62111 R21 2.69516 -0.00045 0.00000 -0.00072 -0.00072 2.69444 R22 1.81932 -0.00026 0.00000 -0.00098 -0.00098 1.81835 A1 1.90247 -0.00002 0.00000 -0.00059 -0.00059 1.90188 A2 1.89684 0.00000 0.00000 0.00031 0.00031 1.89715 A3 1.91606 0.00000 0.00000 -0.00028 -0.00028 1.91578 A4 1.88408 -0.00001 0.00000 0.00018 0.00018 1.88425 A5 1.96076 0.00002 0.00000 -0.00003 -0.00003 1.96073 A6 1.90241 0.00001 0.00000 0.00044 0.00044 1.90285 A7 1.91958 0.00001 0.00000 -0.00111 -0.00111 1.91847 A8 1.93256 -0.00001 0.00000 -0.00003 -0.00003 1.93253 A9 1.94876 0.00001 0.00000 -0.00013 -0.00013 1.94864 A10 1.95875 -0.00001 0.00000 0.00086 0.00086 1.95961 A11 1.87562 0.00005 0.00000 0.00132 0.00132 1.87694 A12 1.82648 -0.00005 0.00000 -0.00084 -0.00084 1.82564 A13 1.86612 0.00003 0.00000 0.00113 0.00113 1.86725 A14 1.97218 0.00002 0.00000 0.00002 0.00002 1.97221 A15 1.85876 0.00004 0.00000 0.00122 0.00122 1.85998 A16 1.92300 -0.00004 0.00000 -0.00113 -0.00114 1.92187 A17 1.89665 0.00003 0.00000 -0.00007 -0.00008 1.89658 A18 1.94350 -0.00007 0.00000 -0.00102 -0.00102 1.94248 A19 1.95247 0.00008 0.00000 0.00064 0.00064 1.95312 A20 2.06647 -0.00007 0.00000 -0.00088 -0.00088 2.06558 A21 2.00232 0.00000 0.00000 0.00080 0.00080 2.00312 A22 1.91923 -0.00006 0.00000 -0.00065 -0.00065 1.91858 A23 1.94229 0.00000 0.00000 0.00040 0.00040 1.94269 A24 1.95684 -0.00001 0.00000 -0.00080 -0.00080 1.95604 A25 1.87905 0.00004 0.00000 0.00079 0.00079 1.87984 A26 1.87531 0.00003 0.00000 0.00019 0.00019 1.87550 A27 1.88817 0.00001 0.00000 0.00014 0.00014 1.88831 A28 1.93922 0.00000 0.00000 0.00013 0.00013 1.93935 A29 1.92037 0.00000 0.00000 0.00011 0.00011 1.92048 A30 1.90810 0.00002 0.00000 -0.00028 -0.00028 1.90782 A31 1.89450 0.00001 0.00000 0.00034 0.00034 1.89485 A32 1.90424 -0.00001 0.00000 -0.00013 -0.00013 1.90410 A33 1.89683 -0.00002 0.00000 -0.00017 -0.00017 1.89665 A34 1.91559 0.00022 0.00000 0.00002 0.00002 1.91561 A35 1.74663 0.00009 0.00000 -0.00064 -0.00064 1.74599 A36 1.87441 0.00019 0.00000 -0.00132 -0.00132 1.87309 A37 1.76552 -0.00029 0.00000 -0.00329 -0.00329 1.76223 D1 -1.17551 0.00003 0.00000 -0.00539 -0.00539 -1.18090 D2 0.99935 0.00002 0.00000 -0.00509 -0.00509 0.99426 D3 3.02708 -0.00004 0.00000 -0.00622 -0.00622 3.02086 D4 0.94444 0.00002 0.00000 -0.00636 -0.00636 0.93808 D5 3.11931 0.00001 0.00000 -0.00606 -0.00606 3.11324 D6 -1.13615 -0.00005 0.00000 -0.00719 -0.00719 -1.14334 D7 3.03183 0.00003 0.00000 -0.00586 -0.00586 3.02597 D8 -1.07649 0.00001 0.00000 -0.00557 -0.00557 -1.08206 D9 0.95124 -0.00005 0.00000 -0.00670 -0.00670 0.94454 D10 0.76779 -0.00007 0.00000 -0.01136 -0.01136 0.75643 D11 -1.35084 -0.00005 0.00000 -0.01073 -0.01073 -1.36157 D12 2.79316 0.00000 0.00000 -0.01031 -0.01031 2.78285 D13 -1.39190 -0.00006 0.00000 -0.01112 -0.01112 -1.40302 D14 2.77266 -0.00004 0.00000 -0.01049 -0.01049 2.76217 D15 0.63348 0.00002 0.00000 -0.01008 -0.01008 0.62340 D16 2.89256 -0.00002 0.00000 -0.01136 -0.01136 2.88120 D17 0.77393 -0.00001 0.00000 -0.01073 -0.01073 0.76320 D18 -1.36525 0.00005 0.00000 -0.01031 -0.01031 -1.37556 D19 2.98337 0.00000 0.00000 0.00474 0.00474 2.98812 D20 -1.20120 0.00001 0.00000 0.00533 0.00533 -1.19587 D21 0.88066 0.00000 0.00000 0.00501 0.00501 0.88568 D22 -1.14739 0.00000 0.00000 0.00390 0.00390 -1.14349 D23 0.95122 0.00001 0.00000 0.00449 0.00449 0.95571 D24 3.03308 0.00000 0.00000 0.00417 0.00417 3.03726 D25 0.88117 0.00003 0.00000 0.00540 0.00540 0.88657 D26 2.97978 0.00004 0.00000 0.00599 0.00599 2.98577 D27 -1.22154 0.00003 0.00000 0.00567 0.00567 -1.21587 D28 0.92004 0.00003 0.00000 -0.00007 -0.00007 0.91996 D29 -1.18641 -0.00002 0.00000 0.00052 0.00052 -1.18589 D30 3.01142 -0.00001 0.00000 -0.00068 -0.00068 3.01074 D31 -2.07798 0.00006 0.00000 0.01727 0.01727 -2.06071 D32 1.81703 0.00005 0.00000 0.01622 0.01622 1.83325 D33 2.11905 0.00004 0.00000 0.01661 0.01661 2.13566 D34 -0.26913 0.00003 0.00000 0.01555 0.01555 -0.25358 D35 0.01319 0.00007 0.00000 0.01814 0.01814 0.03133 D36 -2.37499 0.00006 0.00000 0.01708 0.01708 -2.35791 D37 -3.02956 0.00000 0.00000 -0.00043 -0.00043 -3.02999 D38 -1.02478 0.00007 0.00000 0.00147 0.00147 -1.02330 D39 1.09649 0.00000 0.00000 -0.00064 -0.00064 1.09585 D40 1.20481 0.00001 0.00000 -0.00497 -0.00497 1.19983 D41 -2.99785 0.00002 0.00000 -0.00416 -0.00416 -3.00201 D42 -0.88036 0.00003 0.00000 -0.00425 -0.00425 -0.88461 D43 -1.16281 -0.00004 0.00000 -0.00597 -0.00597 -1.16878 D44 0.91772 -0.00003 0.00000 -0.00515 -0.00515 0.91256 D45 3.03521 -0.00002 0.00000 -0.00524 -0.00524 3.02996 D46 0.93908 0.00005 0.00000 0.00170 0.00170 0.94078 D47 1.92645 0.00034 0.00000 0.04723 0.04723 1.97368 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.042019 0.001800 NO RMS Displacement 0.011202 0.001200 NO Predicted change in Energy=-1.370119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667097 0.460310 1.310928 2 1 0 -1.436822 0.018195 2.279963 3 1 0 -1.323789 1.490838 1.302435 4 1 0 -2.747925 0.465312 1.177416 5 6 0 -1.033179 -0.370803 0.201375 6 6 0 0.525139 -0.255037 0.272772 7 1 0 0.804740 -0.338308 1.331019 8 6 0 1.047737 1.040490 -0.302277 9 1 0 -0.065238 1.481197 -0.916897 10 1 0 1.696498 0.871945 -1.156937 11 6 0 1.521757 2.102317 0.647648 12 1 0 2.440958 1.775526 1.143874 13 1 0 1.740231 3.032028 0.124785 14 1 0 0.787613 2.313614 1.425339 15 6 0 -1.507785 -1.813516 0.271660 16 1 0 -1.184908 -2.374746 -0.600846 17 1 0 -1.106266 -2.295519 1.162212 18 1 0 -2.595285 -1.832652 0.325203 19 8 0 -1.438869 0.078646 -1.089917 20 8 0 -1.207496 1.441296 -1.206157 21 8 0 1.046331 -1.375279 -0.423999 22 8 0 2.460446 -1.368270 -0.241661 23 1 0 2.580282 -2.160573 0.291047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.086241 1.771162 0.000000 4 H 1.089055 1.770456 1.759402 0.000000 5 C 1.524372 2.152853 2.182315 2.142918 0.000000 6 C 2.528911 2.820064 2.743506 3.471345 1.564243 7 H 2.597725 2.460120 2.806641 3.645659 2.157568 8 C 3.210819 3.726403 2.898629 4.114288 2.564298 9 H 2.927689 3.773795 2.551368 3.551757 2.370094 10 H 4.192084 4.728516 3.943815 5.036611 3.292502 11 C 3.647590 3.970038 2.983251 4.603327 3.583738 12 H 4.316690 4.406369 3.778824 5.351849 4.191021 13 H 4.430638 4.880742 3.626341 5.276325 4.390550 14 H 3.077893 3.308691 2.269380 3.997213 3.466910 15 C 2.505143 2.719096 3.466282 2.747981 1.520398 16 H 3.453249 3.753491 4.310976 3.697455 2.163878 17 H 2.816247 2.590735 3.795192 3.212081 2.152459 18 H 2.662868 2.930659 3.690159 2.455648 2.143015 19 O 2.441682 3.370423 2.780446 2.646495 1.426192 20 O 2.740306 3.772378 2.511774 3.001147 2.301138 21 O 3.707027 3.926732 4.100326 4.510951 2.392577 22 O 4.773976 4.844540 4.987902 5.701134 3.660141 23 H 5.094057 4.983969 5.440357 6.005890 4.033412 6 7 8 9 10 6 C 0.000000 7 H 1.097723 0.000000 8 C 1.510688 2.151229 0.000000 9 H 2.185948 3.020031 1.345621 0.000000 10 H 2.164772 2.906865 1.086159 1.879501 0.000000 11 C 2.586677 2.633963 1.501509 2.313470 2.191090 12 H 2.924443 2.679650 2.138386 3.257979 2.581552 13 H 3.507584 3.699906 2.151315 2.598056 2.512107 14 H 2.827590 2.653654 2.161750 2.627992 3.093966 15 C 2.561570 2.940451 3.873686 3.787974 4.418147 16 H 2.860182 3.440623 4.091171 4.027635 4.376384 17 H 2.759738 2.740642 4.232423 4.435089 4.823563 18 H 3.496951 3.847714 4.681910 4.350350 5.284977 19 O 2.413627 3.326946 2.780060 1.970774 3.234864 20 O 2.840212 3.695044 2.462463 1.178990 2.959690 21 O 1.418475 2.052745 2.418833 3.104511 2.451516 22 O 2.291144 2.505096 2.793124 3.867103 2.537697 23 H 2.802680 2.748589 3.598268 4.660515 3.474751 11 12 13 14 15 11 C 0.000000 12 H 1.094515 0.000000 13 H 1.088797 1.763053 0.000000 14 H 1.090145 1.761338 1.764948 0.000000 15 C 4.965203 5.406899 5.835279 4.861381 0.000000 16 H 5.378556 5.780632 6.190007 5.475124 1.086507 17 H 5.149004 5.399680 6.128748 4.990002 1.089324 18 H 5.704208 6.249233 6.519354 5.463133 1.088985 19 O 3.984932 4.787722 4.506068 4.034702 2.332149 20 O 3.364872 4.352651 3.604293 3.415577 3.587188 21 O 3.669895 3.785602 4.495221 4.134599 2.683189 22 O 3.703645 3.435628 4.473881 4.374189 4.025990 23 H 4.406799 4.029839 5.262740 4.951629 4.102818 16 17 18 19 20 16 H 0.000000 17 H 1.766589 0.000000 18 H 1.772173 1.769748 0.000000 19 O 2.514521 3.289281 2.644413 0.000000 20 O 3.863818 4.425291 3.871661 1.387033 0.000000 21 O 2.451252 2.827822 3.745912 2.955260 3.691152 22 O 3.798764 3.943612 5.108561 4.244733 4.719927 23 H 3.875306 3.790484 5.186058 4.803617 5.437127 21 22 23 21 O 0.000000 22 O 1.425839 0.000000 23 H 1.865739 0.962228 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686774 0.470988 1.297517 2 1 0 -1.464038 0.050443 2.277849 3 1 0 -1.355147 1.505084 1.273271 4 1 0 -2.765770 0.460819 1.150197 5 6 0 -1.029123 -0.374034 0.212554 6 6 0 0.526721 -0.238774 0.301490 7 1 0 0.793533 -0.298263 1.364632 8 6 0 1.041925 1.051362 -0.292051 9 1 0 -0.067950 1.467092 -0.929264 10 1 0 1.703571 0.873852 -1.134937 11 6 0 1.491485 2.136843 0.642912 12 1 0 2.407850 1.830451 1.157074 13 1 0 1.706103 3.058728 0.104817 14 1 0 0.744979 2.354609 1.406929 15 6 0 -1.488134 -1.820541 0.304953 16 1 0 -1.147620 -2.394776 -0.552252 17 1 0 -1.092709 -2.280491 1.209781 18 1 0 -2.575947 -1.851295 0.345024 19 8 0 -1.423161 0.045556 -1.092322 20 8 0 -1.205841 1.408299 -1.232193 21 8 0 1.069613 -1.366164 -0.366590 22 8 0 2.481078 -1.339162 -0.166455 23 1 0 2.603028 -2.119546 0.383102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5046710 1.1925665 0.8777714 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7400573564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7242309586 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002299 -0.000966 0.002252 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136153934 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000014491 0.000006932 0.000004819 2 1 -0.000004989 -0.000007935 -0.000000748 3 1 0.000049869 0.000039547 -0.000019549 4 1 -0.000001188 0.000000955 -0.000001609 5 6 -0.000008278 -0.000030502 -0.000003918 6 6 0.000068851 -0.000074650 -0.000179696 7 1 0.000007976 -0.000022227 0.000044734 8 6 0.000022688 0.000055351 -0.000014185 9 1 0.000092067 -0.000022577 0.000026585 10 1 0.000015586 -0.000021891 0.000015303 11 6 -0.000005058 -0.000016505 0.000000518 12 1 0.000009612 0.000014754 0.000014399 13 1 0.000000361 0.000004240 0.000004312 14 1 -0.000035487 0.000000609 0.000012730 15 6 -0.000000186 -0.000003960 0.000006212 16 1 0.000000937 -0.000002723 0.000002715 17 1 0.000006303 -0.000000078 -0.000008259 18 1 -0.000004492 0.000004488 -0.000001961 19 8 0.000019746 0.000037867 -0.000002420 20 8 -0.000161901 -0.000024260 -0.000012045 21 8 -0.000280739 0.000056754 0.000057381 22 8 0.000126659 0.000097202 0.000054973 23 1 0.000067174 -0.000091389 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280739 RMS 0.000056899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198940 RMS 0.000040838 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19408 0.00154 0.00205 0.00270 0.00385 Eigenvalues --- 0.00516 0.01040 0.01148 0.02451 0.03075 Eigenvalues --- 0.03922 0.04296 0.04408 0.04426 0.04597 Eigenvalues --- 0.04720 0.05536 0.05671 0.06317 0.06531 Eigenvalues --- 0.07280 0.07898 0.09790 0.11200 0.11829 Eigenvalues --- 0.12054 0.12385 0.13015 0.13857 0.14085 Eigenvalues --- 0.14479 0.14910 0.15010 0.16776 0.17440 Eigenvalues --- 0.18090 0.18321 0.22263 0.22957 0.24123 Eigenvalues --- 0.24886 0.26258 0.26996 0.27601 0.29454 Eigenvalues --- 0.30687 0.31543 0.31816 0.32826 0.32961 Eigenvalues --- 0.33073 0.33246 0.33405 0.33577 0.33625 Eigenvalues --- 0.33929 0.34228 0.34319 0.40249 0.48963 Eigenvalues --- 0.49268 0.61798 1.12946 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93129 -0.15124 -0.09824 -0.09597 -0.09157 D46 D35 D42 D44 D39 1 -0.08291 -0.06927 -0.05456 0.05220 0.05182 RFO step: Lambda0=3.002719123D-08 Lambda=-4.48084950D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00556722 RMS(Int)= 0.00005361 Iteration 2 RMS(Cart)= 0.00005095 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R2 2.05270 0.00005 0.00000 0.00009 0.00009 2.05279 R3 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.88065 -0.00001 0.00000 0.00006 0.00006 2.88071 R5 2.95599 0.00000 0.00000 -0.00010 -0.00010 2.95589 R6 2.87314 0.00000 0.00000 -0.00008 -0.00008 2.87306 R7 2.69511 0.00000 0.00000 -0.00005 -0.00005 2.69506 R8 2.07440 0.00005 0.00000 0.00009 0.00009 2.07448 R9 2.85479 0.00002 0.00000 0.00017 0.00017 2.85496 R10 2.68053 -0.00014 0.00000 -0.00091 -0.00091 2.67962 R11 2.05254 0.00000 0.00000 -0.00001 -0.00001 2.05253 R12 2.83744 0.00001 0.00000 0.00003 0.00003 2.83747 R13 2.22797 0.00009 0.00000 0.00008 0.00008 2.22805 R14 2.06833 0.00001 0.00000 0.00002 0.00002 2.06835 R15 2.05753 0.00000 0.00000 0.00000 0.00000 2.05752 R16 2.06008 0.00003 0.00000 0.00007 0.00007 2.06014 R17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 R18 2.05852 0.00000 0.00000 -0.00001 -0.00001 2.05851 R19 2.05788 0.00000 0.00000 0.00002 0.00002 2.05790 R20 2.62111 -0.00006 0.00000 0.00006 0.00006 2.62117 R21 2.69444 0.00020 0.00000 0.00154 0.00154 2.69598 R22 1.81835 0.00008 0.00000 0.00005 0.00005 1.81839 A1 1.90188 0.00002 0.00000 0.00005 0.00005 1.90193 A2 1.89715 0.00000 0.00000 0.00011 0.00011 1.89726 A3 1.91578 0.00000 0.00000 -0.00006 -0.00006 1.91572 A4 1.88425 0.00002 0.00000 0.00008 0.00008 1.88434 A5 1.96073 -0.00005 0.00000 -0.00017 -0.00017 1.96057 A6 1.90285 0.00001 0.00000 0.00000 0.00000 1.90285 A7 1.91847 -0.00009 0.00000 -0.00050 -0.00050 1.91797 A8 1.93253 0.00007 0.00000 0.00024 0.00024 1.93277 A9 1.94864 -0.00002 0.00000 -0.00006 -0.00006 1.94858 A10 1.95961 0.00001 0.00000 0.00004 0.00004 1.95966 A11 1.87694 0.00007 0.00000 0.00018 0.00018 1.87712 A12 1.82564 -0.00003 0.00000 0.00012 0.00012 1.82576 A13 1.86725 -0.00003 0.00000 -0.00026 -0.00026 1.86699 A14 1.97221 0.00001 0.00000 -0.00025 -0.00025 1.97196 A15 1.85998 0.00002 0.00000 0.00020 0.00020 1.86018 A16 1.92187 -0.00001 0.00000 -0.00019 -0.00019 1.92168 A17 1.89658 -0.00001 0.00000 0.00010 0.00010 1.89668 A18 1.94248 0.00003 0.00000 0.00040 0.00040 1.94287 A19 1.95312 0.00000 0.00000 0.00012 0.00012 1.95324 A20 2.06558 -0.00006 0.00000 -0.00021 -0.00021 2.06538 A21 2.00312 0.00005 0.00000 0.00026 0.00026 2.00338 A22 1.91858 0.00004 0.00000 0.00028 0.00028 1.91886 A23 1.94269 0.00001 0.00000 -0.00001 -0.00001 1.94268 A24 1.95604 -0.00003 0.00000 -0.00010 -0.00010 1.95594 A25 1.87984 -0.00001 0.00000 0.00005 0.00005 1.87989 A26 1.87550 0.00000 0.00000 -0.00009 -0.00009 1.87540 A27 1.88831 0.00000 0.00000 -0.00012 -0.00012 1.88819 A28 1.93935 0.00000 0.00000 0.00001 0.00001 1.93936 A29 1.92048 0.00000 0.00000 -0.00006 -0.00006 1.92042 A30 1.90782 -0.00001 0.00000 0.00002 0.00002 1.90784 A31 1.89485 0.00000 0.00000 -0.00001 -0.00001 1.89484 A32 1.90410 0.00000 0.00000 -0.00005 -0.00005 1.90405 A33 1.89665 0.00001 0.00000 0.00009 0.00009 1.89674 A34 1.91561 0.00000 0.00000 -0.00011 -0.00011 1.91551 A35 1.74599 -0.00006 0.00000 -0.00010 -0.00010 1.74589 A36 1.87309 -0.00007 0.00000 -0.00118 -0.00118 1.87191 A37 1.76223 0.00009 0.00000 -0.00083 -0.00083 1.76140 D1 -1.18090 0.00001 0.00000 -0.00372 -0.00372 -1.18462 D2 0.99426 0.00000 0.00000 -0.00385 -0.00385 0.99042 D3 3.02086 -0.00001 0.00000 -0.00359 -0.00359 3.01727 D4 0.93808 0.00000 0.00000 -0.00381 -0.00381 0.93427 D5 3.11324 -0.00001 0.00000 -0.00394 -0.00394 3.10931 D6 -1.14334 -0.00002 0.00000 -0.00368 -0.00368 -1.14702 D7 3.02597 0.00000 0.00000 -0.00382 -0.00382 3.02215 D8 -1.08206 -0.00001 0.00000 -0.00394 -0.00394 -1.08600 D9 0.94454 -0.00002 0.00000 -0.00368 -0.00368 0.94086 D10 0.75643 0.00002 0.00000 0.00233 0.00233 0.75876 D11 -1.36157 0.00006 0.00000 0.00290 0.00290 -1.35867 D12 2.78285 0.00001 0.00000 0.00241 0.00241 2.78526 D13 -1.40302 0.00000 0.00000 0.00235 0.00235 -1.40067 D14 2.76217 0.00003 0.00000 0.00292 0.00292 2.76509 D15 0.62340 -0.00002 0.00000 0.00243 0.00243 0.62583 D16 2.88120 -0.00001 0.00000 0.00207 0.00207 2.88327 D17 0.76320 0.00003 0.00000 0.00264 0.00264 0.76585 D18 -1.37556 -0.00002 0.00000 0.00216 0.00216 -1.37341 D19 2.98812 0.00002 0.00000 0.00007 0.00007 2.98819 D20 -1.19587 0.00001 0.00000 0.00003 0.00003 -1.19585 D21 0.88568 0.00002 0.00000 0.00011 0.00011 0.88579 D22 -1.14349 -0.00004 0.00000 -0.00036 -0.00036 -1.14385 D23 0.95571 -0.00004 0.00000 -0.00041 -0.00041 0.95530 D24 3.03726 -0.00004 0.00000 -0.00032 -0.00032 3.03693 D25 0.88657 0.00002 0.00000 -0.00005 -0.00005 0.88652 D26 2.98577 0.00002 0.00000 -0.00010 -0.00010 2.98567 D27 -1.21587 0.00002 0.00000 -0.00001 -0.00001 -1.21588 D28 0.91996 -0.00008 0.00000 -0.00099 -0.00099 0.91897 D29 -1.18589 0.00000 0.00000 -0.00047 -0.00046 -1.18636 D30 3.01074 -0.00003 0.00000 -0.00066 -0.00066 3.01008 D31 -2.06071 -0.00005 0.00000 -0.00403 -0.00403 -2.06473 D32 1.83325 -0.00007 0.00000 -0.00436 -0.00436 1.82889 D33 2.13566 -0.00001 0.00000 -0.00340 -0.00340 2.13226 D34 -0.25358 -0.00002 0.00000 -0.00373 -0.00373 -0.25731 D35 0.03133 -0.00001 0.00000 -0.00365 -0.00365 0.02767 D36 -2.35791 -0.00002 0.00000 -0.00399 -0.00399 -2.36189 D37 -3.02999 0.00002 0.00000 0.00096 0.00096 -3.02903 D38 -1.02330 -0.00001 0.00000 0.00080 0.00080 -1.02250 D39 1.09585 -0.00001 0.00000 0.00088 0.00088 1.09673 D40 1.19983 -0.00001 0.00000 -0.00255 -0.00255 1.19728 D41 -3.00201 0.00000 0.00000 -0.00232 -0.00232 -3.00432 D42 -0.88461 -0.00001 0.00000 -0.00255 -0.00255 -0.88716 D43 -1.16878 0.00000 0.00000 -0.00283 -0.00283 -1.17161 D44 0.91256 0.00001 0.00000 -0.00259 -0.00259 0.90997 D45 3.02996 0.00000 0.00000 -0.00283 -0.00283 3.02713 D46 0.94078 0.00000 0.00000 -0.00021 -0.00021 0.94057 D47 1.97368 0.00010 0.00000 0.02426 0.02426 1.99794 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.034424 0.001800 NO RMS Displacement 0.005567 0.001200 NO Predicted change in Energy=-2.225408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665253 0.462687 1.309791 2 1 0 -1.438008 0.020074 2.279308 3 1 0 -1.318271 1.492036 1.301432 4 1 0 -2.745832 0.471365 1.174466 5 6 0 -1.032326 -0.370945 0.201518 6 6 0 0.525982 -0.255610 0.272673 7 1 0 0.805496 -0.339469 1.330945 8 6 0 1.048428 1.040571 -0.301279 9 1 0 -0.064667 1.479386 -0.919120 10 1 0 1.700123 0.872821 -1.153854 11 6 0 1.517393 2.103482 0.649969 12 1 0 2.433982 1.777536 1.151573 13 1 0 1.738377 3.032681 0.127256 14 1 0 0.779046 2.315549 1.423511 15 6 0 -1.507504 -1.813292 0.274517 16 1 0 -1.185177 -2.376210 -0.597116 17 1 0 -1.105804 -2.293846 1.165763 18 1 0 -2.595005 -1.831901 0.328438 19 8 0 -1.438148 0.076515 -1.090393 20 8 0 -1.206912 1.439055 -1.208543 21 8 0 1.046849 -1.375135 -0.424515 22 8 0 2.461525 -1.367666 -0.240186 23 1 0 2.582778 -2.172676 0.272831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089729 0.000000 3 H 1.086290 1.771229 0.000000 4 H 1.089054 1.770520 1.759494 0.000000 5 C 1.524404 2.152832 2.182263 2.142945 0.000000 6 C 2.528453 2.821320 2.741146 3.470806 1.564190 7 H 2.597788 2.462108 2.804580 3.646076 2.157357 8 C 3.208358 3.726018 2.893747 4.110746 2.564122 9 H 2.926363 3.774335 2.550007 3.547937 2.369793 10 H 4.190884 4.728810 3.939868 5.034755 3.293974 11 C 3.640990 3.966073 2.973090 4.594997 3.581196 12 H 4.307852 4.399178 3.766082 5.342011 4.187346 13 H 4.425828 4.878171 3.618753 5.269262 4.389417 14 H 3.069304 3.304077 2.256505 3.985951 3.462886 15 C 2.505346 2.717581 3.466346 2.750094 1.520358 16 H 3.453420 3.752322 4.311094 3.699031 2.163855 17 H 2.816417 2.589319 3.794266 3.214990 2.152375 18 H 2.663198 2.928198 3.691249 2.458362 2.143004 19 O 2.441637 3.370174 2.781888 2.644906 1.426165 20 O 2.739595 3.772535 2.513003 2.997238 2.301055 21 O 3.706872 3.928331 4.097970 4.511178 2.392339 22 O 4.773145 4.845619 4.984108 5.700863 3.659993 23 H 5.105506 5.000083 5.450351 6.016476 4.039839 6 7 8 9 10 6 C 0.000000 7 H 1.097770 0.000000 8 C 1.510780 2.151205 0.000000 9 H 2.186195 3.021292 1.346576 0.000000 10 H 2.164935 2.905895 1.086154 1.880825 0.000000 11 C 2.586612 2.634109 1.501526 2.313969 2.191276 12 H 2.923458 2.676910 2.138611 3.258821 2.583031 13 H 3.507692 3.700071 2.151319 2.599730 2.511514 14 H 2.828308 2.656762 2.161720 2.626583 3.093970 15 C 2.561531 2.939075 3.874128 3.787912 4.420895 16 H 2.860340 3.439260 4.092787 4.028008 4.380767 17 H 2.759483 2.738603 4.232171 4.434861 4.825105 18 H 3.496908 3.846528 4.682119 4.350130 5.287800 19 O 2.413725 3.327140 2.781217 1.970744 3.238345 20 O 2.840566 3.696205 2.463427 1.179032 2.962172 21 O 1.417995 2.052436 2.418848 3.102965 2.451940 22 O 2.290418 2.503611 2.792880 3.866303 2.536593 23 H 2.811681 2.763871 3.606770 4.665541 3.477005 11 12 13 14 15 11 C 0.000000 12 H 1.094524 0.000000 13 H 1.088795 1.763089 0.000000 14 H 1.090182 1.761313 1.764900 0.000000 15 C 4.963072 5.403571 5.834457 4.857553 0.000000 16 H 5.378359 5.780124 6.190960 5.472998 1.086515 17 H 5.146232 5.395039 6.126970 4.986544 1.089319 18 H 5.701091 6.244701 6.517885 5.457539 1.088996 19 O 3.984053 4.786782 4.506872 4.030996 2.332201 20 O 3.364130 4.352106 3.605375 3.411741 3.587141 21 O 3.671063 3.787813 4.495721 4.136190 2.684277 22 O 3.705756 3.439483 4.474485 4.377749 4.026995 23 H 4.422986 4.049506 5.275410 4.972090 4.106040 16 17 18 19 20 16 H 0.000000 17 H 1.766586 0.000000 18 H 1.772157 1.769809 0.000000 19 O 2.514593 3.289272 2.644513 0.000000 20 O 3.864009 4.425167 3.871468 1.387063 0.000000 21 O 2.452321 2.829652 3.746821 2.953962 3.689689 22 O 3.800394 3.944659 5.109534 4.244521 4.719409 23 H 3.872430 3.797058 5.189283 4.804694 5.440663 21 22 23 21 O 0.000000 22 O 1.426654 0.000000 23 H 1.865862 0.962252 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686302 0.470373 1.295902 2 1 0 -1.465532 0.050606 2.277006 3 1 0 -1.353511 1.504132 1.271043 4 1 0 -2.765055 0.461100 1.146750 5 6 0 -1.027607 -0.376391 0.212889 6 6 0 0.527906 -0.237703 0.301423 7 1 0 0.794824 -0.296303 1.364635 8 6 0 1.039763 1.053898 -0.292062 9 1 0 -0.071199 1.464464 -0.932736 10 1 0 1.704703 0.878224 -1.132731 11 6 0 1.481624 2.142238 0.643275 12 1 0 2.396061 1.839398 1.162965 13 1 0 1.696486 3.063752 0.104646 14 1 0 0.730459 2.359404 1.402936 15 6 0 -1.483695 -1.823529 0.309130 16 1 0 -1.142352 -2.399277 -0.546741 17 1 0 -1.086964 -2.280344 1.214966 18 1 0 -2.571442 -1.856370 0.349637 19 8 0 -1.422813 0.039218 -1.092878 20 8 0 -1.208933 1.402227 -1.235728 21 8 0 1.073191 -1.363582 -0.366237 22 8 0 2.485123 -1.332473 -0.164191 23 1 0 2.610845 -2.125208 0.366558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5042989 1.1928053 0.8781137 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7532701143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7374432299 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000602 0.000126 -0.001359 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136155573 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000005640 0.000007083 -0.000011194 2 1 0.000007298 0.000004363 0.000001574 3 1 -0.000048365 -0.000021628 -0.000002263 4 1 -0.000000286 -0.000008649 0.000004099 5 6 -0.000006527 -0.000003949 0.000003380 6 6 0.000000767 0.000026023 -0.000003663 7 1 0.000011664 -0.000022472 0.000008097 8 6 -0.000043340 -0.000004369 -0.000037073 9 1 -0.000002989 -0.000008622 0.000011187 10 1 0.000006695 -0.000000764 0.000006417 11 6 -0.000021855 0.000017092 -0.000000129 12 1 0.000005487 0.000002258 -0.000005727 13 1 0.000000350 -0.000000446 -0.000000582 14 1 0.000036299 0.000002360 -0.000005929 15 6 -0.000005323 0.000000579 0.000003970 16 1 -0.000002262 0.000001948 -0.000004615 17 1 0.000004598 -0.000001915 -0.000004333 18 1 0.000000456 0.000000711 0.000003389 19 8 0.000017552 0.000008124 0.000009440 20 8 0.000075032 -0.000013127 0.000022012 21 8 0.000053022 0.000005305 0.000008226 22 8 -0.000070601 0.000005009 0.000001534 23 1 -0.000012033 0.000005087 -0.000007819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075032 RMS 0.000019204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164585 RMS 0.000033715 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19417 0.00179 0.00216 0.00290 0.00357 Eigenvalues --- 0.00442 0.01042 0.01149 0.02453 0.03076 Eigenvalues --- 0.03920 0.04296 0.04408 0.04427 0.04597 Eigenvalues --- 0.04729 0.05536 0.05671 0.06324 0.06532 Eigenvalues --- 0.07285 0.07898 0.09791 0.11216 0.11828 Eigenvalues --- 0.12056 0.12385 0.13016 0.13858 0.14085 Eigenvalues --- 0.14486 0.14914 0.15012 0.16777 0.17466 Eigenvalues --- 0.18096 0.18324 0.22266 0.22975 0.24124 Eigenvalues --- 0.24900 0.26263 0.27046 0.27614 0.29505 Eigenvalues --- 0.30704 0.31543 0.31818 0.32819 0.32961 Eigenvalues --- 0.33073 0.33246 0.33405 0.33576 0.33625 Eigenvalues --- 0.33930 0.34227 0.34324 0.40277 0.48974 Eigenvalues --- 0.49274 0.61787 1.12950 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93155 -0.15102 -0.09823 -0.09602 -0.09119 D46 D35 D42 D39 D29 1 -0.08276 -0.06957 -0.05576 0.05198 0.05157 RFO step: Lambda0=2.391939820D-08 Lambda=-8.02109819D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145614 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R2 2.05279 -0.00004 0.00000 -0.00007 -0.00007 2.05272 R3 2.05801 0.00000 0.00000 0.00001 0.00001 2.05803 R4 2.88071 0.00000 0.00000 -0.00006 -0.00006 2.88065 R5 2.95589 -0.00003 0.00000 0.00006 0.00006 2.95596 R6 2.87306 0.00000 0.00000 0.00005 0.00005 2.87311 R7 2.69506 -0.00007 0.00000 0.00002 0.00002 2.69508 R8 2.07448 0.00001 0.00000 -0.00001 -0.00001 2.07447 R9 2.85496 0.00003 0.00000 -0.00001 -0.00001 2.85495 R10 2.67962 -0.00002 0.00000 0.00009 0.00009 2.67971 R11 2.05253 0.00000 0.00000 0.00001 0.00001 2.05254 R12 2.83747 0.00001 0.00000 0.00000 0.00000 2.83747 R13 2.22805 0.00000 0.00000 -0.00038 -0.00038 2.22766 R14 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 R15 2.05752 0.00000 0.00000 0.00001 0.00001 2.05754 R16 2.06014 -0.00003 0.00000 -0.00007 -0.00007 2.06007 R17 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R18 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.05790 0.00000 0.00000 -0.00001 -0.00001 2.05790 R20 2.62117 -0.00001 0.00000 0.00000 0.00000 2.62117 R21 2.69598 -0.00008 0.00000 -0.00027 -0.00027 2.69572 R22 1.81839 -0.00001 0.00000 -0.00005 -0.00005 1.81834 A1 1.90193 -0.00001 0.00000 0.00011 0.00011 1.90203 A2 1.89726 0.00000 0.00000 -0.00008 -0.00008 1.89719 A3 1.91572 0.00000 0.00000 0.00009 0.00009 1.91581 A4 1.88434 -0.00002 0.00000 -0.00011 -0.00011 1.88423 A5 1.96057 0.00003 0.00000 0.00006 0.00006 1.96062 A6 1.90285 -0.00001 0.00000 -0.00007 -0.00007 1.90277 A7 1.91797 0.00008 0.00000 0.00045 0.00045 1.91842 A8 1.93277 -0.00006 0.00000 -0.00014 -0.00014 1.93263 A9 1.94858 0.00001 0.00000 -0.00005 -0.00005 1.94852 A10 1.95966 0.00002 0.00000 -0.00013 -0.00013 1.95953 A11 1.87712 -0.00010 0.00000 -0.00016 -0.00016 1.87696 A12 1.82576 0.00006 0.00000 0.00000 0.00000 1.82576 A13 1.86699 0.00003 0.00000 0.00029 0.00029 1.86728 A14 1.97196 -0.00004 0.00000 0.00021 0.00021 1.97217 A15 1.86018 -0.00002 0.00000 -0.00027 -0.00027 1.85992 A16 1.92168 0.00003 0.00000 0.00026 0.00026 1.92193 A17 1.89668 -0.00001 0.00000 -0.00018 -0.00018 1.89649 A18 1.94287 0.00000 0.00000 -0.00031 -0.00031 1.94256 A19 1.95324 -0.00002 0.00000 -0.00009 -0.00009 1.95315 A20 2.06538 0.00008 0.00000 0.00034 0.00034 2.06572 A21 2.00338 -0.00004 0.00000 -0.00019 -0.00019 2.00318 A22 1.91886 -0.00001 0.00000 -0.00008 -0.00008 1.91878 A23 1.94268 -0.00001 0.00000 -0.00007 -0.00007 1.94261 A24 1.95594 0.00003 0.00000 0.00020 0.00020 1.95614 A25 1.87989 0.00000 0.00000 -0.00010 -0.00010 1.87979 A26 1.87540 -0.00001 0.00000 0.00001 0.00001 1.87541 A27 1.88819 -0.00001 0.00000 0.00004 0.00004 1.88823 A28 1.93936 0.00000 0.00000 -0.00004 -0.00004 1.93931 A29 1.92042 0.00000 0.00000 0.00002 0.00002 1.92044 A30 1.90784 0.00000 0.00000 0.00003 0.00003 1.90787 A31 1.89484 0.00000 0.00000 -0.00001 -0.00001 1.89483 A32 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A33 1.89674 0.00000 0.00000 0.00001 0.00001 1.89676 A34 1.91551 -0.00016 0.00000 0.00001 0.00001 1.91552 A35 1.74589 -0.00002 0.00000 0.00007 0.00007 1.74596 A36 1.87191 -0.00002 0.00000 -0.00013 -0.00013 1.87177 A37 1.76140 -0.00002 0.00000 -0.00017 -0.00017 1.76123 D1 -1.18462 -0.00003 0.00000 0.00284 0.00284 -1.18179 D2 0.99042 0.00000 0.00000 0.00290 0.00290 0.99331 D3 3.01727 0.00004 0.00000 0.00277 0.00277 3.02005 D4 0.93427 -0.00001 0.00000 0.00307 0.00307 0.93734 D5 3.10931 0.00002 0.00000 0.00313 0.00313 3.11244 D6 -1.14702 0.00005 0.00000 0.00301 0.00301 -1.14401 D7 3.02215 -0.00002 0.00000 0.00292 0.00292 3.02507 D8 -1.08600 0.00001 0.00000 0.00298 0.00298 -1.08302 D9 0.94086 0.00005 0.00000 0.00286 0.00286 0.94372 D10 0.75876 0.00000 0.00000 -0.00014 -0.00014 0.75862 D11 -1.35867 -0.00004 0.00000 -0.00079 -0.00079 -1.35946 D12 2.78526 0.00000 0.00000 -0.00034 -0.00034 2.78493 D13 -1.40067 0.00001 0.00000 -0.00020 -0.00020 -1.40087 D14 2.76509 -0.00002 0.00000 -0.00085 -0.00085 2.76424 D15 0.62583 0.00001 0.00000 -0.00040 -0.00040 0.62544 D16 2.88327 0.00000 0.00000 -0.00004 -0.00004 2.88323 D17 0.76585 -0.00004 0.00000 -0.00068 -0.00068 0.76516 D18 -1.37341 -0.00001 0.00000 -0.00024 -0.00024 -1.37364 D19 2.98819 -0.00002 0.00000 -0.00092 -0.00092 2.98726 D20 -1.19585 -0.00002 0.00000 -0.00096 -0.00096 -1.19680 D21 0.88579 -0.00002 0.00000 -0.00091 -0.00091 0.88488 D22 -1.14385 0.00004 0.00000 -0.00054 -0.00054 -1.14439 D23 0.95530 0.00004 0.00000 -0.00057 -0.00057 0.95473 D24 3.03693 0.00004 0.00000 -0.00052 -0.00052 3.03642 D25 0.88652 -0.00003 0.00000 -0.00079 -0.00079 0.88573 D26 2.98567 -0.00003 0.00000 -0.00082 -0.00082 2.98485 D27 -1.21588 -0.00003 0.00000 -0.00077 -0.00077 -1.21665 D28 0.91897 0.00007 0.00000 0.00073 0.00073 0.91970 D29 -1.18636 0.00004 0.00000 0.00031 0.00031 -1.18605 D30 3.01008 0.00004 0.00000 0.00053 0.00053 3.01060 D31 -2.06473 0.00004 0.00000 0.00081 0.00081 -2.06392 D32 1.82889 0.00004 0.00000 0.00084 0.00084 1.82973 D33 2.13226 0.00000 0.00000 0.00013 0.00013 2.13238 D34 -0.25731 0.00001 0.00000 0.00016 0.00016 -0.25715 D35 0.02767 -0.00001 0.00000 0.00039 0.00039 0.02806 D36 -2.36189 0.00000 0.00000 0.00042 0.00042 -2.36147 D37 -3.02903 -0.00002 0.00000 0.00041 0.00041 -3.02862 D38 -1.02250 0.00000 0.00000 0.00053 0.00053 -1.02197 D39 1.09673 0.00004 0.00000 0.00053 0.00053 1.09726 D40 1.19728 0.00001 0.00000 0.00146 0.00146 1.19874 D41 -3.00432 0.00000 0.00000 0.00123 0.00123 -3.00309 D42 -0.88716 0.00001 0.00000 0.00137 0.00137 -0.88579 D43 -1.17161 0.00001 0.00000 0.00144 0.00144 -1.17017 D44 0.90997 0.00000 0.00000 0.00121 0.00121 0.91118 D45 3.02713 0.00001 0.00000 0.00135 0.00135 3.02848 D46 0.94057 -0.00002 0.00000 0.00016 0.00016 0.94073 D47 1.99794 0.00000 0.00000 0.00315 0.00315 2.00109 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007515 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-3.890951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666455 0.462288 1.309851 2 1 0 -1.437281 0.021144 2.279589 3 1 0 -1.322248 1.492516 1.300190 4 1 0 -2.747180 0.468065 1.175493 5 6 0 -1.032500 -0.370720 0.201738 6 6 0 0.525807 -0.255200 0.273365 7 1 0 0.805333 -0.339163 1.331617 8 6 0 1.048613 1.040659 -0.300969 9 1 0 -0.064238 1.479615 -0.918606 10 1 0 1.700000 0.872391 -1.153683 11 6 0 1.518412 2.103846 0.649557 12 1 0 2.435903 1.778315 1.149791 13 1 0 1.738348 3.033047 0.126388 14 1 0 0.781208 2.315761 1.424177 15 6 0 -1.507331 -1.813239 0.274100 16 1 0 -1.185060 -2.375590 -0.597923 17 1 0 -1.105288 -2.294194 1.164975 18 1 0 -2.594810 -1.832162 0.328260 19 8 0 -1.437796 0.076990 -1.090265 20 8 0 -1.206242 1.439495 -1.208180 21 8 0 1.046679 -1.374845 -0.423720 22 8 0 2.461113 -1.367684 -0.238610 23 1 0 2.582084 -2.174326 0.271850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.086251 1.771268 0.000000 4 H 1.089060 1.770480 1.759398 0.000000 5 C 1.524374 2.152874 2.182247 2.142868 0.000000 6 C 2.528855 2.820464 2.743026 3.471223 1.564224 7 H 2.598564 2.461257 2.807604 3.646414 2.157603 8 C 3.209493 3.725367 2.896354 4.112888 2.564320 9 H 2.927127 3.773703 2.550649 3.550586 2.369904 10 H 4.191682 4.728055 3.942084 5.036461 3.293789 11 C 3.643361 3.966203 2.977649 4.598659 3.582063 12 H 4.311251 4.400642 3.772002 5.346192 4.188912 13 H 4.427422 4.877750 3.621918 5.272543 4.389636 14 H 3.072375 3.304344 2.262219 3.990658 3.464257 15 C 2.505220 2.718796 3.466286 2.748469 1.520382 16 H 3.453244 3.753402 4.310905 3.697512 2.163847 17 H 2.816752 2.591018 3.795330 3.213408 2.152411 18 H 2.662680 2.929557 3.690196 2.456026 2.143043 19 O 2.441576 3.370316 2.780529 2.645956 1.426177 20 O 2.739928 3.772218 2.511611 3.000010 2.301073 21 O 3.706942 3.927686 4.099444 4.510783 2.392164 22 O 4.773190 4.844341 4.986228 5.700524 3.659669 23 H 5.106786 5.000640 5.454083 6.016631 4.040189 6 7 8 9 10 6 C 0.000000 7 H 1.097762 0.000000 8 C 1.510773 2.151379 0.000000 9 H 2.185985 3.021193 1.346327 0.000000 10 H 2.164868 2.906029 1.086158 1.880563 0.000000 11 C 2.586868 2.634764 1.501525 2.313780 2.191148 12 H 2.924342 2.678719 2.138554 3.258557 2.582295 13 H 3.507766 3.700661 2.151273 2.598938 2.511670 14 H 2.828328 2.656646 2.161832 2.627270 3.094003 15 C 2.561471 2.939329 3.874053 3.787870 4.420197 16 H 2.860465 3.439741 4.092461 4.027615 4.379705 17 H 2.759155 2.738684 4.231965 4.434719 4.824218 18 H 3.496866 3.846653 4.682261 4.350441 5.287358 19 O 2.413623 3.327209 2.780985 1.970657 3.237661 20 O 2.840240 3.696028 2.463022 1.178829 2.961557 21 O 1.418040 2.052338 2.418622 3.102739 2.451478 22 O 2.290228 2.503013 2.792698 3.866123 2.536649 23 H 2.812707 2.765461 3.607739 4.665993 3.477456 11 12 13 14 15 11 C 0.000000 12 H 1.094530 0.000000 13 H 1.088803 1.763034 0.000000 14 H 1.090143 1.761292 1.764899 0.000000 15 C 4.963834 5.405108 5.834615 4.858881 0.000000 16 H 5.378691 5.781073 6.190661 5.473926 1.086518 17 H 5.147059 5.396814 6.127350 4.987759 1.089318 18 H 5.702104 6.246482 6.518226 5.459285 1.088992 19 O 3.984256 4.787265 4.506263 4.032182 2.332229 20 O 3.363970 4.352017 3.604316 3.412786 3.587212 21 O 3.670933 3.787915 4.495613 4.135912 2.683674 22 O 3.705273 3.438837 4.474600 4.376609 4.026156 23 H 4.424570 4.051607 5.277289 4.973116 4.105326 16 17 18 19 20 16 H 0.000000 17 H 1.766578 0.000000 18 H 1.772152 1.769814 0.000000 19 O 2.514244 3.289252 2.644949 0.000000 20 O 3.863642 4.425210 3.872016 1.387062 0.000000 21 O 2.452039 2.828448 3.746339 2.953764 3.689382 22 O 3.799942 3.943056 5.108761 4.244278 4.719090 23 H 3.871484 3.795887 5.188496 4.804500 5.440736 21 22 23 21 O 0.000000 22 O 1.426514 0.000000 23 H 1.865598 0.962223 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687006 0.470664 1.296039 2 1 0 -1.464542 0.051884 2.277188 3 1 0 -1.356186 1.504990 1.270146 4 1 0 -2.765903 0.459396 1.148032 5 6 0 -1.028075 -0.375596 0.212818 6 6 0 0.527545 -0.237950 0.301688 7 1 0 0.794553 -0.297229 1.364831 8 6 0 1.040705 1.053135 -0.291778 9 1 0 -0.069773 1.464933 -0.931977 10 1 0 1.705111 0.876712 -1.132718 11 6 0 1.484357 2.141080 0.643168 12 1 0 2.399533 1.837751 1.161280 13 1 0 1.698830 3.062592 0.104365 14 1 0 0.734580 2.358450 1.404086 15 6 0 -1.484918 -1.822593 0.307981 16 1 0 -1.144179 -2.397748 -0.548532 17 1 0 -1.088083 -2.280432 1.213254 18 1 0 -2.572662 -1.854912 0.348847 19 8 0 -1.422586 0.041028 -1.092849 20 8 0 -1.207351 1.403894 -1.235012 21 8 0 1.071885 -1.364137 -0.366320 22 8 0 2.483616 -1.334490 -0.163642 23 1 0 2.608556 -2.129192 0.364290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5042704 1.1928942 0.8780245 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7527949532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7369716286 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000032 0.000419 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136155906 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000001765 -0.000001859 0.000002586 2 1 0.000003465 0.000002837 -0.000000497 3 1 0.000009914 0.000007613 0.000000447 4 1 0.000000516 -0.000003533 0.000002103 5 6 -0.000004223 -0.000001023 -0.000003989 6 6 0.000008201 -0.000019253 -0.000014379 7 1 -0.000002410 0.000002130 0.000005895 8 6 0.000003430 0.000005549 0.000001139 9 1 -0.000003867 0.000003195 -0.000002614 10 1 0.000000537 -0.000004567 0.000002109 11 6 0.000000077 -0.000004260 -0.000000568 12 1 0.000000210 0.000001654 0.000000023 13 1 -0.000002918 0.000000083 0.000001578 14 1 -0.000009205 -0.000004284 0.000004783 15 6 -0.000001012 0.000000150 -0.000001871 16 1 0.000000184 0.000000211 0.000000620 17 1 0.000000425 0.000000179 -0.000001361 18 1 0.000000601 0.000000333 -0.000000397 19 8 0.000002548 0.000003850 0.000001119 20 8 -0.000002043 -0.000000556 -0.000005534 21 8 -0.000038117 0.000012945 0.000001865 22 8 0.000026462 0.000001790 -0.000001795 23 1 0.000005461 -0.000003184 0.000008736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038117 RMS 0.000007327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032441 RMS 0.000008223 Search for a saddle point. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19487 0.00096 0.00207 0.00264 0.00409 Eigenvalues --- 0.00428 0.01043 0.01151 0.02453 0.03076 Eigenvalues --- 0.03923 0.04296 0.04408 0.04429 0.04599 Eigenvalues --- 0.04780 0.05536 0.05676 0.06337 0.06533 Eigenvalues --- 0.07295 0.07898 0.09793 0.11245 0.11830 Eigenvalues --- 0.12060 0.12385 0.13020 0.13860 0.14086 Eigenvalues --- 0.14492 0.14923 0.15017 0.16783 0.17479 Eigenvalues --- 0.18097 0.18335 0.22269 0.22971 0.24126 Eigenvalues --- 0.24896 0.26265 0.27082 0.27624 0.29550 Eigenvalues --- 0.30726 0.31550 0.31820 0.32828 0.32965 Eigenvalues --- 0.33073 0.33246 0.33406 0.33579 0.33624 Eigenvalues --- 0.33928 0.34229 0.34319 0.40257 0.48973 Eigenvalues --- 0.49287 0.61782 1.12925 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93130 -0.15135 -0.09808 -0.09649 -0.09161 D46 D35 D42 D4 D39 1 -0.08257 -0.07068 -0.05653 -0.05219 0.05191 RFO step: Lambda0=5.563825095D-10 Lambda=-1.39078004D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129506 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.05272 0.00001 0.00000 0.00003 0.00003 2.05275 R3 2.05803 0.00000 0.00000 0.00000 0.00000 2.05802 R4 2.88065 0.00000 0.00000 0.00000 0.00000 2.88065 R5 2.95596 -0.00001 0.00000 0.00001 0.00001 2.95596 R6 2.87311 0.00000 0.00000 -0.00001 -0.00001 2.87309 R7 2.69508 0.00001 0.00000 0.00001 0.00001 2.69510 R8 2.07447 0.00000 0.00000 0.00002 0.00002 2.07449 R9 2.85495 -0.00001 0.00000 -0.00004 -0.00004 2.85490 R10 2.67971 -0.00002 0.00000 -0.00007 -0.00007 2.67963 R11 2.05254 0.00000 0.00000 -0.00001 -0.00001 2.05253 R12 2.83747 -0.00001 0.00000 0.00001 0.00001 2.83748 R13 2.22766 0.00000 0.00000 0.00016 0.00016 2.22782 R14 2.06836 0.00000 0.00000 -0.00001 -0.00001 2.06835 R15 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R16 2.06007 0.00001 0.00000 0.00002 0.00002 2.06009 R17 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R18 2.05851 0.00000 0.00000 0.00001 0.00001 2.05852 R19 2.05790 0.00000 0.00000 -0.00001 -0.00001 2.05789 R20 2.62117 0.00000 0.00000 -0.00002 -0.00002 2.62115 R21 2.69572 0.00003 0.00000 0.00012 0.00012 2.69584 R22 1.81834 0.00001 0.00000 0.00002 0.00002 1.81836 A1 1.90203 0.00000 0.00000 -0.00002 -0.00002 1.90202 A2 1.89719 0.00000 0.00000 -0.00003 -0.00003 1.89716 A3 1.91581 0.00000 0.00000 0.00003 0.00003 1.91584 A4 1.88423 0.00000 0.00000 0.00008 0.00008 1.88431 A5 1.96062 -0.00001 0.00000 -0.00018 -0.00018 1.96045 A6 1.90277 0.00000 0.00000 0.00011 0.00011 1.90288 A7 1.91842 -0.00002 0.00000 -0.00015 -0.00015 1.91827 A8 1.93263 0.00001 0.00000 0.00009 0.00009 1.93272 A9 1.94852 0.00000 0.00000 0.00009 0.00009 1.94861 A10 1.95953 0.00000 0.00000 -0.00003 -0.00003 1.95950 A11 1.87696 0.00001 0.00000 0.00005 0.00005 1.87702 A12 1.82576 -0.00001 0.00000 -0.00004 -0.00004 1.82572 A13 1.86728 0.00000 0.00000 -0.00013 -0.00013 1.86715 A14 1.97217 -0.00001 0.00000 -0.00011 -0.00011 1.97205 A15 1.85992 0.00001 0.00000 0.00011 0.00011 1.86002 A16 1.92193 0.00000 0.00000 -0.00011 -0.00011 1.92182 A17 1.89649 0.00000 0.00000 0.00007 0.00007 1.89656 A18 1.94256 0.00001 0.00000 0.00018 0.00018 1.94275 A19 1.95315 0.00001 0.00000 0.00012 0.00012 1.95327 A20 2.06572 -0.00002 0.00000 -0.00026 -0.00026 2.06546 A21 2.00318 0.00002 0.00000 0.00014 0.00014 2.00332 A22 1.91878 0.00000 0.00000 0.00004 0.00004 1.91882 A23 1.94261 0.00000 0.00000 0.00007 0.00007 1.94268 A24 1.95614 -0.00001 0.00000 -0.00015 -0.00015 1.95599 A25 1.87979 0.00000 0.00000 0.00000 0.00000 1.87979 A26 1.87541 0.00000 0.00000 0.00003 0.00003 1.87544 A27 1.88823 0.00000 0.00000 0.00001 0.00001 1.88824 A28 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A29 1.92044 0.00000 0.00000 -0.00001 -0.00001 1.92043 A30 1.90787 0.00000 0.00000 0.00002 0.00002 1.90790 A31 1.89483 0.00000 0.00000 -0.00001 -0.00001 1.89482 A32 1.90405 0.00000 0.00000 0.00001 0.00001 1.90406 A33 1.89676 0.00000 0.00000 -0.00001 -0.00001 1.89675 A34 1.91552 0.00003 0.00000 0.00016 0.00016 1.91568 A35 1.74596 0.00001 0.00000 0.00005 0.00005 1.74602 A36 1.87177 -0.00001 0.00000 0.00004 0.00004 1.87182 A37 1.76123 0.00001 0.00000 0.00005 0.00005 1.76128 D1 -1.18179 0.00000 0.00000 0.00247 0.00247 -1.17931 D2 0.99331 0.00000 0.00000 0.00239 0.00239 0.99570 D3 3.02005 0.00000 0.00000 0.00245 0.00245 3.02249 D4 0.93734 0.00000 0.00000 0.00235 0.00235 0.93969 D5 3.11244 0.00000 0.00000 0.00227 0.00227 3.11471 D6 -1.14401 0.00000 0.00000 0.00233 0.00233 -1.14168 D7 3.02507 0.00000 0.00000 0.00242 0.00242 3.02749 D8 -1.08302 0.00000 0.00000 0.00234 0.00234 -1.08068 D9 0.94372 0.00000 0.00000 0.00240 0.00240 0.94611 D10 0.75862 0.00000 0.00000 0.00028 0.00028 0.75890 D11 -1.35946 0.00001 0.00000 0.00058 0.00058 -1.35887 D12 2.78493 0.00000 0.00000 0.00035 0.00035 2.78528 D13 -1.40087 0.00000 0.00000 0.00030 0.00030 -1.40058 D14 2.76424 0.00001 0.00000 0.00060 0.00060 2.76484 D15 0.62544 0.00000 0.00000 0.00036 0.00036 0.62580 D16 2.88323 0.00000 0.00000 0.00033 0.00033 2.88356 D17 0.76516 0.00001 0.00000 0.00063 0.00063 0.76580 D18 -1.37364 0.00000 0.00000 0.00040 0.00040 -1.37324 D19 2.98726 0.00001 0.00000 0.00046 0.00046 2.98772 D20 -1.19680 0.00001 0.00000 0.00044 0.00044 -1.19636 D21 0.88488 0.00001 0.00000 0.00043 0.00043 0.88531 D22 -1.14439 -0.00001 0.00000 0.00031 0.00031 -1.14408 D23 0.95473 -0.00001 0.00000 0.00029 0.00029 0.95502 D24 3.03642 -0.00001 0.00000 0.00029 0.00029 3.03670 D25 0.88573 0.00000 0.00000 0.00033 0.00033 0.88606 D26 2.98485 0.00000 0.00000 0.00031 0.00031 2.98516 D27 -1.21665 0.00000 0.00000 0.00031 0.00031 -1.21634 D28 0.91970 -0.00001 0.00000 0.00013 0.00013 0.91982 D29 -1.18605 0.00000 0.00000 0.00022 0.00022 -1.18583 D30 3.01060 0.00000 0.00000 0.00026 0.00026 3.01086 D31 -2.06392 -0.00001 0.00000 -0.00135 -0.00135 -2.06527 D32 1.82973 -0.00002 0.00000 -0.00142 -0.00142 1.82831 D33 2.13238 0.00000 0.00000 -0.00103 -0.00103 2.13136 D34 -0.25715 0.00000 0.00000 -0.00109 -0.00109 -0.25824 D35 0.02806 0.00000 0.00000 -0.00116 -0.00116 0.02690 D36 -2.36147 0.00000 0.00000 -0.00122 -0.00122 -2.36270 D37 -3.02862 0.00000 0.00000 0.00004 0.00004 -3.02858 D38 -1.02197 0.00000 0.00000 -0.00003 -0.00003 -1.02200 D39 1.09726 0.00000 0.00000 -0.00001 -0.00001 1.09725 D40 1.19874 0.00000 0.00000 0.00177 0.00177 1.20051 D41 -3.00309 0.00000 0.00000 0.00185 0.00185 -3.00125 D42 -0.88579 0.00000 0.00000 0.00180 0.00180 -0.88399 D43 -1.17017 0.00000 0.00000 0.00172 0.00172 -1.16845 D44 0.91118 0.00000 0.00000 0.00179 0.00179 0.91297 D45 3.02848 0.00000 0.00000 0.00175 0.00175 3.03023 D46 0.94073 0.00000 0.00000 -0.00041 -0.00041 0.94031 D47 2.00109 -0.00001 0.00000 -0.00140 -0.00140 1.99969 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-6.926084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665657 0.462859 1.309713 2 1 0 -1.434318 0.023213 2.279617 3 1 0 -1.322686 1.493496 1.298189 4 1 0 -2.746611 0.467096 1.177169 5 6 0 -1.032346 -0.370594 0.201563 6 6 0 0.526013 -0.255565 0.272934 7 1 0 0.805556 -0.339758 1.331173 8 6 0 1.048920 1.040412 -0.300981 9 1 0 -0.063559 1.479161 -0.919335 10 1 0 1.701155 0.872440 -1.153100 11 6 0 1.517340 2.103602 0.650226 12 1 0 2.435396 1.779095 1.150078 13 1 0 1.735772 3.033556 0.127759 14 1 0 0.779876 2.313752 1.425094 15 6 0 -1.507585 -1.812956 0.274250 16 1 0 -1.185349 -2.375629 -0.597576 17 1 0 -1.105775 -2.293776 1.165307 18 1 0 -2.595071 -1.831588 0.328288 19 8 0 -1.437763 0.076967 -1.090462 20 8 0 -1.205630 1.439308 -1.209026 21 8 0 1.046548 -1.375157 -0.424407 22 8 0 2.461065 -1.368413 -0.239449 23 1 0 2.581779 -2.174508 0.271960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.086267 1.771270 0.000000 4 H 1.089059 1.770463 1.759462 0.000000 5 C 1.524376 2.152899 2.182136 2.142950 0.000000 6 C 2.528727 2.819112 2.743729 3.471304 1.564228 7 H 2.598374 2.459335 2.809150 3.645905 2.157511 8 C 3.208867 3.722990 2.896057 4.113354 2.564207 9 H 2.927156 3.772540 2.550102 3.552235 2.369927 10 H 4.191494 4.726089 3.941845 5.037567 3.294279 11 C 3.641213 3.961720 2.976211 4.597511 3.581040 12 H 4.310058 4.397007 3.771828 5.345585 4.188804 13 H 4.424388 4.872589 3.618819 5.270648 4.388184 14 H 3.069161 3.298398 2.260462 3.988448 3.462209 15 C 2.505295 2.719997 3.466305 2.747561 1.520376 16 H 3.453326 3.754286 4.310790 3.697073 2.163839 17 H 2.816621 2.591923 3.795806 3.211682 2.152399 18 H 2.662986 2.931778 3.689967 2.455100 2.143052 19 O 2.441657 3.370510 2.779469 2.647156 1.426185 20 O 2.740278 3.772036 2.510531 3.002290 2.301203 21 O 3.706956 3.927070 4.099973 4.510765 2.392234 22 O 4.773185 4.843173 4.987146 5.700508 3.659790 23 H 5.106206 4.998969 5.454561 6.015747 4.039921 6 7 8 9 10 6 C 0.000000 7 H 1.097772 0.000000 8 C 1.510750 2.151284 0.000000 9 H 2.185949 3.021360 1.346281 0.000000 10 H 2.164931 2.905707 1.086154 1.880683 0.000000 11 C 2.586648 2.634452 1.501528 2.313589 2.191240 12 H 2.924887 2.679312 2.138584 3.258406 2.581814 13 H 3.507550 3.700372 2.151327 2.598104 2.512414 14 H 2.827244 2.655296 2.161739 2.627599 3.094062 15 C 2.561443 2.939051 3.874057 3.787861 4.420937 16 H 2.860283 3.439265 4.092586 4.027573 4.380692 17 H 2.759233 2.738409 4.231964 4.434749 4.824810 18 H 3.496867 3.846505 4.682204 4.350422 5.288084 19 O 2.413678 3.327230 2.781204 1.970753 3.238750 20 O 2.840315 3.696290 2.463059 1.178913 2.962071 21 O 1.418001 2.052362 2.418721 3.102325 2.451774 22 O 2.290282 2.503137 2.792916 3.865831 2.536463 23 H 2.812208 2.764635 3.607440 4.665435 3.477094 11 12 13 14 15 11 C 0.000000 12 H 1.094525 0.000000 13 H 1.088805 1.763032 0.000000 14 H 1.090155 1.761318 1.764917 0.000000 15 C 4.962959 5.405276 5.833481 4.856608 0.000000 16 H 5.378202 5.781507 6.190181 5.472074 1.086516 17 H 5.146162 5.397074 6.126285 4.985227 1.089322 18 H 5.700991 6.246437 6.516597 5.456839 1.088988 19 O 3.983702 4.787340 4.505197 4.031024 2.332193 20 O 3.363431 4.351770 3.602841 3.412547 3.587270 21 O 3.671274 3.789091 4.496295 4.135192 2.683912 22 O 3.706350 3.440676 4.476408 4.376693 4.026374 23 H 4.424742 4.052591 5.278300 4.972026 4.105316 16 17 18 19 20 16 H 0.000000 17 H 1.766575 0.000000 18 H 1.772152 1.769808 0.000000 19 O 2.514334 3.289245 2.644768 0.000000 20 O 3.863680 4.425307 3.872033 1.387053 0.000000 21 O 2.451998 2.829054 3.746501 2.953658 3.689058 22 O 3.799878 3.943601 5.108950 4.244315 4.718902 23 H 3.871407 3.796096 5.188501 4.804378 5.440354 21 22 23 21 O 0.000000 22 O 1.426575 0.000000 23 H 1.865696 0.962236 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686791 0.470131 1.295875 2 1 0 -1.461837 0.053404 2.277331 3 1 0 -1.358181 1.505120 1.267790 4 1 0 -2.765900 0.456274 1.149655 5 6 0 -1.027624 -0.376288 0.212919 6 6 0 0.527920 -0.237615 0.301586 7 1 0 0.794948 -0.296535 1.364755 8 6 0 1.039966 1.053904 -0.291840 9 1 0 -0.070489 1.464218 -0.932936 10 1 0 1.705423 0.878176 -1.132087 11 6 0 1.481133 2.142566 0.643454 12 1 0 2.397126 1.841303 1.161316 13 1 0 1.693225 3.064860 0.105042 14 1 0 0.730865 2.357690 1.404544 15 6 0 -1.483495 -1.823536 0.308827 16 1 0 -1.142189 -2.398951 -0.547283 17 1 0 -1.086508 -2.280575 1.214442 18 1 0 -2.571220 -1.856601 0.349516 19 8 0 -1.422582 0.039396 -1.092921 20 8 0 -1.208059 1.402255 -1.236136 21 8 0 1.073046 -1.363444 -0.366301 22 8 0 2.484827 -1.332795 -0.163697 23 1 0 2.610224 -2.126649 0.365426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5040981 1.1929713 0.8781758 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7597702559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7439445303 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000024 -0.000440 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136155913 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000002245 0.000003452 -0.000003167 2 1 -0.000005555 -0.000002943 -0.000000471 3 1 -0.000006976 -0.000008766 0.000005815 4 1 0.000000662 0.000004398 -0.000004021 5 6 -0.000001097 0.000000121 0.000000859 6 6 0.000002611 0.000002902 -0.000005439 7 1 0.000004849 -0.000009031 0.000000645 8 6 -0.000005668 0.000000454 -0.000004663 9 1 0.000005048 -0.000003618 0.000003471 10 1 0.000004377 0.000001074 0.000003290 11 6 -0.000002110 0.000006375 0.000001063 12 1 -0.000000103 -0.000000291 0.000001914 13 1 0.000002205 -0.000000563 0.000000190 14 1 0.000009758 0.000002819 -0.000004155 15 6 0.000003008 -0.000000899 0.000006649 16 1 0.000000383 0.000000308 -0.000000469 17 1 -0.000000141 0.000000233 -0.000000869 18 1 -0.000000068 0.000000426 -0.000000827 19 8 0.000003175 -0.000001483 0.000000352 20 8 -0.000002384 -0.000003057 0.000001864 21 8 0.000006872 0.000006308 -0.000001520 22 8 -0.000017105 0.000000724 -0.000001689 23 1 0.000000505 0.000001057 0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017105 RMS 0.000004172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024627 RMS 0.000007091 Search for a saddle point. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19517 0.00123 0.00205 0.00260 0.00393 Eigenvalues --- 0.00447 0.01043 0.01153 0.02457 0.03076 Eigenvalues --- 0.03920 0.04296 0.04408 0.04429 0.04599 Eigenvalues --- 0.04783 0.05536 0.05675 0.06342 0.06537 Eigenvalues --- 0.07297 0.07898 0.09794 0.11253 0.11830 Eigenvalues --- 0.12061 0.12385 0.13020 0.13861 0.14085 Eigenvalues --- 0.14494 0.14925 0.15017 0.16784 0.17478 Eigenvalues --- 0.18098 0.18332 0.22270 0.22972 0.24125 Eigenvalues --- 0.24901 0.26267 0.27114 0.27637 0.29593 Eigenvalues --- 0.30739 0.31551 0.31821 0.32820 0.32965 Eigenvalues --- 0.33073 0.33246 0.33406 0.33577 0.33623 Eigenvalues --- 0.33929 0.34228 0.34319 0.40254 0.48987 Eigenvalues --- 0.49285 0.61781 1.12936 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93131 -0.15142 -0.09836 -0.09630 -0.09151 D46 D35 D42 D39 D44 1 -0.08283 -0.07176 -0.05543 0.05218 0.05168 RFO step: Lambda0=6.335457992D-10 Lambda=-7.13821374D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060014 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.05275 -0.00001 0.00000 -0.00002 -0.00002 2.05273 R3 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R4 2.88065 0.00000 0.00000 0.00000 0.00000 2.88066 R5 2.95596 0.00001 0.00000 -0.00001 -0.00001 2.95596 R6 2.87309 0.00000 0.00000 0.00001 0.00001 2.87310 R7 2.69510 -0.00001 0.00000 -0.00002 -0.00002 2.69508 R8 2.07449 0.00000 0.00000 0.00001 0.00001 2.07450 R9 2.85490 0.00001 0.00000 0.00002 0.00002 2.85492 R10 2.67963 -0.00001 0.00000 0.00001 0.00001 2.67965 R11 2.05253 0.00000 0.00000 0.00000 0.00000 2.05254 R12 2.83748 0.00001 0.00000 0.00000 0.00000 2.83748 R13 2.22782 0.00001 0.00000 -0.00009 -0.00009 2.22773 R14 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 R15 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R16 2.06009 -0.00001 0.00000 -0.00002 -0.00002 2.06008 R17 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R18 2.05852 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R20 2.62115 -0.00001 0.00000 0.00001 0.00001 2.62116 R21 2.69584 -0.00002 0.00000 -0.00007 -0.00007 2.69576 R22 1.81836 0.00000 0.00000 0.00000 0.00000 1.81836 A1 1.90202 0.00000 0.00000 -0.00001 -0.00001 1.90201 A2 1.89716 0.00000 0.00000 0.00001 0.00001 1.89717 A3 1.91584 0.00000 0.00000 -0.00002 -0.00002 1.91581 A4 1.88431 0.00000 0.00000 -0.00004 -0.00004 1.88427 A5 1.96045 0.00001 0.00000 0.00013 0.00013 1.96058 A6 1.90288 0.00000 0.00000 -0.00007 -0.00007 1.90281 A7 1.91827 0.00002 0.00000 0.00011 0.00011 1.91838 A8 1.93272 -0.00001 0.00000 -0.00007 -0.00007 1.93266 A9 1.94861 0.00000 0.00000 -0.00002 -0.00002 1.94859 A10 1.95950 0.00000 0.00000 0.00000 0.00000 1.95950 A11 1.87702 -0.00001 0.00000 -0.00006 -0.00006 1.87696 A12 1.82572 0.00001 0.00000 0.00004 0.00004 1.82576 A13 1.86715 0.00000 0.00000 0.00005 0.00005 1.86720 A14 1.97205 0.00002 0.00000 0.00006 0.00006 1.97211 A15 1.86002 -0.00001 0.00000 -0.00008 -0.00008 1.85994 A16 1.92182 0.00000 0.00000 0.00008 0.00008 1.92190 A17 1.89656 0.00000 0.00000 -0.00003 -0.00003 1.89653 A18 1.94275 -0.00001 0.00000 -0.00008 -0.00008 1.94266 A19 1.95327 -0.00001 0.00000 -0.00008 -0.00008 1.95319 A20 2.06546 0.00002 0.00000 0.00015 0.00015 2.06561 A21 2.00332 -0.00001 0.00000 -0.00010 -0.00010 2.00322 A22 1.91882 0.00000 0.00000 -0.00002 -0.00002 1.91880 A23 1.94268 0.00000 0.00000 -0.00004 -0.00004 1.94264 A24 1.95599 0.00001 0.00000 0.00009 0.00009 1.95608 A25 1.87979 0.00000 0.00000 -0.00001 -0.00001 1.87978 A26 1.87544 0.00000 0.00000 -0.00002 -0.00002 1.87542 A27 1.88824 0.00000 0.00000 -0.00001 -0.00001 1.88823 A28 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A29 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A30 1.90790 0.00000 0.00000 -0.00001 -0.00001 1.90789 A31 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A32 1.90406 0.00000 0.00000 0.00000 0.00000 1.90406 A33 1.89675 0.00000 0.00000 0.00001 0.00001 1.89675 A34 1.91568 -0.00002 0.00000 -0.00008 -0.00008 1.91560 A35 1.74602 -0.00001 0.00000 -0.00001 -0.00001 1.74600 A36 1.87182 -0.00001 0.00000 0.00002 0.00002 1.87184 A37 1.76128 0.00000 0.00000 0.00005 0.00005 1.76133 D1 -1.17931 -0.00001 0.00000 -0.00148 -0.00148 -1.18079 D2 0.99570 -0.00001 0.00000 -0.00145 -0.00145 0.99425 D3 3.02249 0.00000 0.00000 -0.00146 -0.00146 3.02103 D4 0.93969 0.00000 0.00000 -0.00142 -0.00142 0.93828 D5 3.11471 0.00000 0.00000 -0.00139 -0.00139 3.11332 D6 -1.14168 0.00000 0.00000 -0.00140 -0.00140 -1.14308 D7 3.02749 0.00000 0.00000 -0.00143 -0.00143 3.02606 D8 -1.08068 0.00000 0.00000 -0.00141 -0.00141 -1.08209 D9 0.94611 0.00000 0.00000 -0.00142 -0.00142 0.94470 D10 0.75890 0.00000 0.00000 0.00006 0.00006 0.75896 D11 -1.35887 -0.00001 0.00000 -0.00011 -0.00011 -1.35898 D12 2.78528 0.00000 0.00000 0.00001 0.00001 2.78529 D13 -1.40058 0.00001 0.00000 0.00007 0.00007 -1.40051 D14 2.76484 0.00000 0.00000 -0.00010 -0.00010 2.76474 D15 0.62580 0.00000 0.00000 0.00002 0.00002 0.62582 D16 2.88356 0.00001 0.00000 0.00006 0.00006 2.88363 D17 0.76580 -0.00001 0.00000 -0.00011 -0.00011 0.76569 D18 -1.37324 0.00000 0.00000 0.00001 0.00001 -1.37323 D19 2.98772 -0.00001 0.00000 -0.00028 -0.00028 2.98744 D20 -1.19636 -0.00001 0.00000 -0.00028 -0.00028 -1.19664 D21 0.88531 -0.00001 0.00000 -0.00028 -0.00028 0.88504 D22 -1.14408 0.00001 0.00000 -0.00019 -0.00019 -1.14427 D23 0.95502 0.00001 0.00000 -0.00019 -0.00019 0.95483 D24 3.03670 0.00001 0.00000 -0.00019 -0.00019 3.03651 D25 0.88606 0.00000 0.00000 -0.00024 -0.00024 0.88582 D26 2.98516 0.00000 0.00000 -0.00023 -0.00023 2.98493 D27 -1.21634 0.00000 0.00000 -0.00023 -0.00023 -1.21658 D28 0.91982 0.00001 0.00000 -0.00005 -0.00005 0.91977 D29 -1.18583 0.00000 0.00000 -0.00014 -0.00014 -1.18596 D30 3.01086 0.00000 0.00000 -0.00013 -0.00013 3.01074 D31 -2.06527 0.00001 0.00000 0.00035 0.00035 -2.06492 D32 1.82831 0.00001 0.00000 0.00043 0.00043 1.82875 D33 2.13136 -0.00001 0.00000 0.00019 0.00019 2.13155 D34 -0.25824 0.00000 0.00000 0.00027 0.00027 -0.25797 D35 0.02690 0.00000 0.00000 0.00023 0.00023 0.02713 D36 -2.36270 0.00000 0.00000 0.00031 0.00031 -2.36239 D37 -3.02858 0.00000 0.00000 -0.00003 -0.00003 -3.02861 D38 -1.02200 0.00000 0.00000 -0.00002 -0.00002 -1.02202 D39 1.09725 0.00000 0.00000 0.00001 0.00001 1.09726 D40 1.20051 0.00000 0.00000 -0.00068 -0.00068 1.19984 D41 -3.00125 0.00000 0.00000 -0.00073 -0.00073 -3.00198 D42 -0.88399 0.00000 0.00000 -0.00070 -0.00070 -0.88469 D43 -1.16845 0.00000 0.00000 -0.00061 -0.00061 -1.16906 D44 0.91297 0.00000 0.00000 -0.00066 -0.00066 0.91231 D45 3.03023 0.00000 0.00000 -0.00063 -0.00063 3.02960 D46 0.94031 0.00000 0.00000 0.00017 0.00017 0.94049 D47 1.99969 0.00000 0.00000 -0.00054 -0.00054 1.99915 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002943 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-3.537430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665952 0.462642 1.309749 2 1 0 -1.435875 0.022139 2.279565 3 1 0 -1.322180 1.493013 1.299285 4 1 0 -2.746777 0.467852 1.176190 5 6 0 -1.032384 -0.370660 0.201632 6 6 0 0.525959 -0.255462 0.273025 7 1 0 0.805562 -0.339719 1.331250 8 6 0 1.048824 1.040510 -0.300966 9 1 0 -0.063827 1.479295 -0.919090 10 1 0 1.700812 0.872442 -1.153255 11 6 0 1.517726 2.103714 0.649991 12 1 0 2.435563 1.778837 1.150012 13 1 0 1.736742 3.033370 0.127242 14 1 0 0.780361 2.314558 1.424752 15 6 0 -1.507463 -1.813080 0.274279 16 1 0 -1.185317 -2.375649 -0.597647 17 1 0 -1.105459 -2.293932 1.165228 18 1 0 -2.594941 -1.831818 0.328492 19 8 0 -1.437753 0.076911 -1.090394 20 8 0 -1.205857 1.439317 -1.208724 21 8 0 1.046520 -1.375007 -0.424387 22 8 0 2.461011 -1.368213 -0.239523 23 1 0 2.581775 -2.174050 0.272281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.086256 1.771255 0.000000 4 H 1.089058 1.770469 1.759427 0.000000 5 C 1.524377 2.152883 2.182224 2.142897 0.000000 6 C 2.528822 2.819939 2.743354 3.471266 1.564225 7 H 2.598581 2.460545 2.808418 3.646275 2.157554 8 C 3.209102 3.724237 2.896070 4.112968 2.564260 9 H 2.927134 3.773224 2.550457 3.551258 2.369906 10 H 4.191589 4.727163 3.941895 5.036968 3.294143 11 C 3.642005 3.963864 2.976508 4.597707 3.581426 12 H 4.310489 4.398854 3.771553 5.345654 4.188845 13 H 4.425527 4.874987 3.619860 5.271063 4.388736 14 H 3.070385 3.301150 2.260832 3.989086 3.463014 15 C 2.505241 2.719252 3.466297 2.748089 1.520380 16 H 3.453270 3.753734 4.310873 3.697317 2.163843 17 H 2.816689 2.591352 3.795509 3.212708 2.152402 18 H 2.662787 2.930406 3.690103 2.455632 2.143049 19 O 2.441629 3.370405 2.780156 2.646466 1.426175 20 O 2.740126 3.772196 2.511279 3.000998 2.301132 21 O 3.706978 3.927551 4.099673 4.510773 2.392165 22 O 4.773269 4.844028 4.986690 5.700564 3.659719 23 H 5.106042 4.999395 5.453710 6.015826 4.039722 6 7 8 9 10 6 C 0.000000 7 H 1.097778 0.000000 8 C 1.510760 2.151357 0.000000 9 H 2.185948 3.021370 1.346329 0.000000 10 H 2.164884 2.905782 1.086155 1.880706 0.000000 11 C 2.586778 2.634702 1.501530 2.313704 2.191175 12 H 2.924735 2.679185 2.138577 3.258506 2.581947 13 H 3.507658 3.700602 2.151298 2.598462 2.512085 14 H 2.827756 2.656043 2.161799 2.627530 3.094035 15 C 2.561441 2.939058 3.874078 3.787869 4.420736 16 H 2.860372 3.439369 4.092621 4.027613 4.380472 17 H 2.759150 2.738341 4.231921 4.434707 4.824566 18 H 3.496854 3.846466 4.682254 4.350457 5.287919 19 O 2.413617 3.327221 2.781147 1.970710 3.238427 20 O 2.840254 3.696246 2.463058 1.178863 2.961950 21 O 1.418008 2.052351 2.418669 3.102361 2.451606 22 O 2.290272 2.503127 2.792847 3.865866 2.536404 23 H 2.812003 2.764258 3.607208 4.665352 3.476976 11 12 13 14 15 11 C 0.000000 12 H 1.094528 0.000000 13 H 1.088804 1.763026 0.000000 14 H 1.090145 1.761299 1.764904 0.000000 15 C 4.963286 5.405205 5.833914 4.857482 0.000000 16 H 5.378451 5.781423 6.190426 5.472846 1.086516 17 H 5.146441 5.396899 6.126635 4.986166 1.089319 18 H 5.701386 6.246415 6.517210 5.457737 1.088989 19 O 3.983933 4.787332 4.505630 4.031508 2.332222 20 O 3.363651 4.351879 3.603428 3.412669 3.587248 21 O 3.671215 3.788787 4.496052 4.135583 2.683817 22 O 3.706117 3.440259 4.475826 4.376895 4.026249 23 H 4.424267 4.051803 5.277532 4.972011 4.105139 16 17 18 19 20 16 H 0.000000 17 H 1.766574 0.000000 18 H 1.772153 1.769811 0.000000 19 O 2.514274 3.289247 2.644914 0.000000 20 O 3.863651 4.425254 3.872068 1.387057 0.000000 21 O 2.452020 2.828836 3.746430 2.953513 3.689011 22 O 3.799854 3.943347 5.108837 4.244140 4.718845 23 H 3.871485 3.795711 5.188320 4.804197 5.440216 21 22 23 21 O 0.000000 22 O 1.426536 0.000000 23 H 1.865697 0.962237 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686926 0.470542 1.295821 2 1 0 -1.463451 0.052792 2.277180 3 1 0 -1.357083 1.505158 1.268882 4 1 0 -2.765904 0.458106 1.148508 5 6 0 -1.027808 -0.375947 0.212887 6 6 0 0.527771 -0.237772 0.301663 7 1 0 0.794778 -0.296923 1.364831 8 6 0 1.040357 1.053553 -0.291744 9 1 0 -0.070064 1.464411 -0.932652 10 1 0 1.705542 0.877482 -1.132137 11 6 0 1.482423 2.141993 0.643385 12 1 0 2.398045 1.839945 1.161453 13 1 0 1.695529 3.063929 0.104763 14 1 0 0.732299 2.358091 1.404326 15 6 0 -1.484140 -1.823062 0.308660 16 1 0 -1.143124 -2.398478 -0.547566 17 1 0 -1.087199 -2.280348 1.214167 18 1 0 -2.571873 -1.855768 0.349467 19 8 0 -1.422472 0.039983 -1.092952 20 8 0 -1.207602 1.402825 -1.235855 21 8 0 1.072479 -1.363752 -0.366325 22 8 0 2.484237 -1.333668 -0.163741 23 1 0 2.609309 -2.127336 0.365738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041311 1.1929628 0.8781370 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7588442427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7430192969 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000009 0.000199 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136155949 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000000055 -0.000000190 -0.000000216 2 1 -0.000000308 -0.000000387 -0.000000189 3 1 0.000000214 0.000000221 -0.000000339 4 1 -0.000000084 0.000000024 -0.000000353 5 6 -0.000000200 -0.000000320 -0.000000134 6 6 0.000000682 -0.000000472 -0.000001023 7 1 -0.000000278 -0.000000063 0.000000477 8 6 -0.000000278 0.000000305 -0.000000130 9 1 0.000000885 0.000000024 0.000000485 10 1 -0.000000081 0.000000094 0.000000320 11 6 0.000000124 -0.000000068 0.000000147 12 1 -0.000000232 -0.000000059 0.000000554 13 1 -0.000000006 -0.000000062 0.000000569 14 1 -0.000000021 -0.000000064 0.000000315 15 6 0.000000108 -0.000000027 -0.000000286 16 1 0.000000074 0.000000095 -0.000000347 17 1 -0.000000046 -0.000000048 -0.000000450 18 1 0.000000020 0.000000016 -0.000000461 19 8 0.000000080 0.000000283 -0.000000031 20 8 -0.000000397 -0.000000056 0.000000419 21 8 -0.000002481 0.000000727 0.000000104 22 8 0.000001727 0.000000192 0.000000099 23 1 0.000000445 -0.000000166 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002283 RMS 0.000000411 Search for a saddle point. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19547 0.00097 0.00205 0.00268 0.00413 Eigenvalues --- 0.00421 0.01042 0.01154 0.02460 0.03076 Eigenvalues --- 0.03919 0.04296 0.04408 0.04429 0.04600 Eigenvalues --- 0.04802 0.05536 0.05677 0.06348 0.06540 Eigenvalues --- 0.07302 0.07898 0.09795 0.11269 0.11831 Eigenvalues --- 0.12064 0.12386 0.13024 0.13863 0.14085 Eigenvalues --- 0.14498 0.14932 0.15022 0.16787 0.17480 Eigenvalues --- 0.18099 0.18341 0.22273 0.22980 0.24126 Eigenvalues --- 0.24906 0.26268 0.27147 0.27649 0.29646 Eigenvalues --- 0.30751 0.31552 0.31824 0.32816 0.32965 Eigenvalues --- 0.33073 0.33246 0.33406 0.33577 0.33622 Eigenvalues --- 0.33930 0.34228 0.34321 0.40257 0.48994 Eigenvalues --- 0.49290 0.61773 1.12936 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93128 -0.15148 -0.09831 -0.09631 -0.09152 D46 D35 D42 D39 D44 1 -0.08278 -0.07210 -0.05538 0.05208 0.05188 RFO step: Lambda0=9.808556745D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R3 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R4 2.88066 0.00000 0.00000 0.00000 0.00000 2.88065 R5 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R6 2.87310 0.00000 0.00000 0.00000 0.00000 2.87310 R7 2.69508 0.00000 0.00000 0.00000 0.00000 2.69508 R8 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R9 2.85492 0.00000 0.00000 0.00000 0.00000 2.85492 R10 2.67965 0.00000 0.00000 0.00000 0.00000 2.67964 R11 2.05254 0.00000 0.00000 0.00000 0.00000 2.05253 R12 2.83748 0.00000 0.00000 0.00000 0.00000 2.83748 R13 2.22773 0.00000 0.00000 -0.00001 -0.00001 2.22772 R14 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R15 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R16 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R17 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R18 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R20 2.62116 0.00000 0.00000 0.00000 0.00000 2.62116 R21 2.69576 0.00000 0.00000 0.00001 0.00001 2.69577 R22 1.81836 0.00000 0.00000 0.00000 0.00000 1.81837 A1 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A2 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A3 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A4 1.88427 0.00000 0.00000 0.00000 0.00000 1.88427 A5 1.96058 0.00000 0.00000 -0.00001 -0.00001 1.96058 A6 1.90281 0.00000 0.00000 0.00000 0.00000 1.90281 A7 1.91838 0.00000 0.00000 -0.00002 -0.00002 1.91836 A8 1.93266 0.00000 0.00000 0.00001 0.00001 1.93266 A9 1.94859 0.00000 0.00000 0.00000 0.00000 1.94858 A10 1.95950 0.00000 0.00000 0.00001 0.00001 1.95950 A11 1.87696 0.00000 0.00000 0.00001 0.00001 1.87697 A12 1.82576 0.00000 0.00000 0.00000 0.00000 1.82576 A13 1.86720 0.00000 0.00000 -0.00001 -0.00001 1.86719 A14 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A15 1.85994 0.00000 0.00000 0.00001 0.00001 1.85995 A16 1.92190 0.00000 0.00000 -0.00001 -0.00001 1.92190 A17 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A18 1.94266 0.00000 0.00000 0.00001 0.00001 1.94267 A19 1.95319 0.00000 0.00000 0.00000 0.00000 1.95319 A20 2.06561 0.00000 0.00000 -0.00001 -0.00001 2.06561 A21 2.00322 0.00000 0.00000 0.00001 0.00001 2.00323 A22 1.91880 0.00000 0.00000 0.00000 0.00000 1.91881 A23 1.94264 0.00000 0.00000 0.00000 0.00000 1.94264 A24 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A25 1.87978 0.00000 0.00000 0.00000 0.00000 1.87978 A26 1.87542 0.00000 0.00000 0.00000 0.00000 1.87542 A27 1.88823 0.00000 0.00000 0.00000 0.00000 1.88823 A28 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A29 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A30 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A31 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A32 1.90406 0.00000 0.00000 0.00000 0.00000 1.90406 A33 1.89675 0.00000 0.00000 0.00000 0.00000 1.89676 A34 1.91560 0.00000 0.00000 -0.00001 -0.00001 1.91560 A35 1.74600 0.00000 0.00000 -0.00001 -0.00001 1.74600 A36 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A37 1.76133 0.00000 0.00000 0.00000 0.00000 1.76133 D1 -1.18079 0.00000 0.00000 -0.00009 -0.00009 -1.18089 D2 0.99425 0.00000 0.00000 -0.00009 -0.00009 0.99416 D3 3.02103 0.00000 0.00000 -0.00009 -0.00009 3.02094 D4 0.93828 0.00000 0.00000 -0.00010 -0.00010 0.93818 D5 3.11332 0.00000 0.00000 -0.00009 -0.00009 3.11322 D6 -1.14308 0.00000 0.00000 -0.00009 -0.00009 -1.14318 D7 3.02606 0.00000 0.00000 -0.00010 -0.00010 3.02596 D8 -1.08209 0.00000 0.00000 -0.00009 -0.00009 -1.08218 D9 0.94470 0.00000 0.00000 -0.00009 -0.00009 0.94460 D10 0.75896 0.00000 0.00000 -0.00006 -0.00006 0.75890 D11 -1.35898 0.00000 0.00000 -0.00004 -0.00004 -1.35902 D12 2.78529 0.00000 0.00000 -0.00005 -0.00005 2.78524 D13 -1.40051 0.00000 0.00000 -0.00006 -0.00006 -1.40057 D14 2.76474 0.00000 0.00000 -0.00004 -0.00004 2.76469 D15 0.62582 0.00000 0.00000 -0.00006 -0.00006 0.62577 D16 2.88363 0.00000 0.00000 -0.00007 -0.00007 2.88356 D17 0.76569 0.00000 0.00000 -0.00005 -0.00005 0.76563 D18 -1.37323 0.00000 0.00000 -0.00006 -0.00006 -1.37329 D19 2.98744 0.00000 0.00000 -0.00003 -0.00003 2.98741 D20 -1.19664 0.00000 0.00000 -0.00003 -0.00003 -1.19667 D21 0.88504 0.00000 0.00000 -0.00003 -0.00003 0.88501 D22 -1.14427 0.00000 0.00000 -0.00004 -0.00004 -1.14431 D23 0.95483 0.00000 0.00000 -0.00004 -0.00004 0.95479 D24 3.03651 0.00000 0.00000 -0.00004 -0.00004 3.03648 D25 0.88582 0.00000 0.00000 -0.00003 -0.00003 0.88579 D26 2.98493 0.00000 0.00000 -0.00003 -0.00003 2.98490 D27 -1.21658 0.00000 0.00000 -0.00003 -0.00003 -1.21660 D28 0.91977 0.00000 0.00000 -0.00003 -0.00003 0.91974 D29 -1.18596 0.00000 0.00000 -0.00001 -0.00001 -1.18597 D30 3.01074 0.00000 0.00000 -0.00002 -0.00002 3.01072 D31 -2.06492 0.00000 0.00000 0.00009 0.00009 -2.06483 D32 1.82875 0.00000 0.00000 0.00008 0.00008 1.82883 D33 2.13155 0.00000 0.00000 0.00011 0.00011 2.13166 D34 -0.25797 0.00000 0.00000 0.00010 0.00010 -0.25788 D35 0.02713 0.00000 0.00000 0.00010 0.00010 0.02723 D36 -2.36239 0.00000 0.00000 0.00009 0.00009 -2.36230 D37 -3.02861 0.00000 0.00000 -0.00003 -0.00003 -3.02864 D38 -1.02202 0.00000 0.00000 -0.00003 -0.00003 -1.02205 D39 1.09726 0.00000 0.00000 -0.00003 -0.00003 1.09723 D40 1.19984 0.00000 0.00000 -0.00007 -0.00007 1.19977 D41 -3.00198 0.00000 0.00000 -0.00006 -0.00006 -3.00204 D42 -0.88469 0.00000 0.00000 -0.00006 -0.00006 -0.88475 D43 -1.16906 0.00000 0.00000 -0.00008 -0.00008 -1.16914 D44 0.91231 0.00000 0.00000 -0.00007 -0.00007 0.91224 D45 3.02960 0.00000 0.00000 -0.00007 -0.00007 3.02953 D46 0.94049 0.00000 0.00000 0.00002 0.00002 0.94051 D47 1.99915 0.00000 0.00000 -0.00007 -0.00007 1.99908 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.410352D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5244 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5642 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4262 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0978 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5108 -DE/DX = 0.0 ! ! R10 R(6,21) 1.418 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0862 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5015 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1789 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0865 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3871 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4265 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6999 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9605 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.3331 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.023 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9149 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7331 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.6458 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2709 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.5419 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.6081 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9828 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.9935 -DE/DX = 0.0 ! ! A15 A(5,6,21) 106.5669 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.1168 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.6633 -DE/DX = 0.0 ! ! A18 A(8,6,21) 111.3064 -DE/DX = 0.0 ! ! A19 A(6,8,10) 111.9095 -DE/DX = 0.0 ! ! A20 A(6,8,11) 118.3508 -DE/DX = 0.0 ! ! A21 A(10,8,11) 114.776 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.9394 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.3049 -DE/DX = 0.0 ! ! A24 A(8,11,14) 112.0753 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.7032 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4538 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.1878 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.1145 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.0326 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.3139 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5651 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.0943 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.676 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7559 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.0386 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.2483 -DE/DX = 0.0 ! ! A37 A(21,22,23) 100.9168 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.6545 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 56.9662 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 173.0923 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.7593 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.3799 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.4939 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.3803 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -61.999 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 54.1271 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 43.4852 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -77.8639 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 159.5853 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -80.2432 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 158.4078 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 35.857 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.2196 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 43.8706 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -78.6802 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.1676 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.5625 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 50.709 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -65.5619 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 54.708 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.9795 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 50.7538 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 171.0237 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.7048 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 52.6988 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.9508 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 172.5024 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -118.3111 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 104.7795 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 122.1287 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) -14.7807 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 1.5545 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -135.3549 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -173.5265 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -58.5574 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 62.8683 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 68.7455 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -172.0007 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -50.689 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -66.9824 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 52.2714 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 173.5831 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) 53.886 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) 114.5428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665952 0.462642 1.309749 2 1 0 -1.435875 0.022139 2.279565 3 1 0 -1.322180 1.493013 1.299285 4 1 0 -2.746777 0.467852 1.176190 5 6 0 -1.032384 -0.370660 0.201632 6 6 0 0.525959 -0.255462 0.273025 7 1 0 0.805562 -0.339719 1.331250 8 6 0 1.048824 1.040510 -0.300966 9 1 0 -0.063827 1.479295 -0.919090 10 1 0 1.700812 0.872442 -1.153255 11 6 0 1.517726 2.103714 0.649991 12 1 0 2.435563 1.778837 1.150012 13 1 0 1.736742 3.033370 0.127242 14 1 0 0.780361 2.314558 1.424752 15 6 0 -1.507463 -1.813080 0.274279 16 1 0 -1.185317 -2.375649 -0.597647 17 1 0 -1.105459 -2.293932 1.165228 18 1 0 -2.594941 -1.831818 0.328492 19 8 0 -1.437753 0.076911 -1.090394 20 8 0 -1.205857 1.439317 -1.208724 21 8 0 1.046520 -1.375007 -0.424387 22 8 0 2.461011 -1.368213 -0.239523 23 1 0 2.581775 -2.174050 0.272281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.086256 1.771255 0.000000 4 H 1.089058 1.770469 1.759427 0.000000 5 C 1.524377 2.152883 2.182224 2.142897 0.000000 6 C 2.528822 2.819939 2.743354 3.471266 1.564225 7 H 2.598581 2.460545 2.808418 3.646275 2.157554 8 C 3.209102 3.724237 2.896070 4.112968 2.564260 9 H 2.927134 3.773224 2.550457 3.551258 2.369906 10 H 4.191589 4.727163 3.941895 5.036968 3.294143 11 C 3.642005 3.963864 2.976508 4.597707 3.581426 12 H 4.310489 4.398854 3.771553 5.345654 4.188845 13 H 4.425527 4.874987 3.619860 5.271063 4.388736 14 H 3.070385 3.301150 2.260832 3.989086 3.463014 15 C 2.505241 2.719252 3.466297 2.748089 1.520380 16 H 3.453270 3.753734 4.310873 3.697317 2.163843 17 H 2.816689 2.591352 3.795509 3.212708 2.152402 18 H 2.662787 2.930406 3.690103 2.455632 2.143049 19 O 2.441629 3.370405 2.780156 2.646466 1.426175 20 O 2.740126 3.772196 2.511279 3.000998 2.301132 21 O 3.706978 3.927551 4.099673 4.510773 2.392165 22 O 4.773269 4.844028 4.986690 5.700564 3.659719 23 H 5.106042 4.999395 5.453710 6.015826 4.039722 6 7 8 9 10 6 C 0.000000 7 H 1.097778 0.000000 8 C 1.510760 2.151357 0.000000 9 H 2.185948 3.021370 1.346329 0.000000 10 H 2.164884 2.905782 1.086155 1.880706 0.000000 11 C 2.586778 2.634702 1.501530 2.313704 2.191175 12 H 2.924735 2.679185 2.138577 3.258506 2.581947 13 H 3.507658 3.700602 2.151298 2.598462 2.512085 14 H 2.827756 2.656043 2.161799 2.627530 3.094035 15 C 2.561441 2.939058 3.874078 3.787869 4.420736 16 H 2.860372 3.439369 4.092621 4.027613 4.380472 17 H 2.759150 2.738341 4.231921 4.434707 4.824566 18 H 3.496854 3.846466 4.682254 4.350457 5.287919 19 O 2.413617 3.327221 2.781147 1.970710 3.238427 20 O 2.840254 3.696246 2.463058 1.178863 2.961950 21 O 1.418008 2.052351 2.418669 3.102361 2.451606 22 O 2.290272 2.503127 2.792847 3.865866 2.536404 23 H 2.812003 2.764258 3.607208 4.665352 3.476976 11 12 13 14 15 11 C 0.000000 12 H 1.094528 0.000000 13 H 1.088804 1.763026 0.000000 14 H 1.090145 1.761299 1.764904 0.000000 15 C 4.963286 5.405205 5.833914 4.857482 0.000000 16 H 5.378451 5.781423 6.190426 5.472846 1.086516 17 H 5.146441 5.396899 6.126635 4.986166 1.089319 18 H 5.701386 6.246415 6.517210 5.457737 1.088989 19 O 3.983933 4.787332 4.505630 4.031508 2.332222 20 O 3.363651 4.351879 3.603428 3.412669 3.587248 21 O 3.671215 3.788787 4.496052 4.135583 2.683817 22 O 3.706117 3.440259 4.475826 4.376895 4.026249 23 H 4.424267 4.051803 5.277532 4.972011 4.105139 16 17 18 19 20 16 H 0.000000 17 H 1.766574 0.000000 18 H 1.772153 1.769811 0.000000 19 O 2.514274 3.289247 2.644914 0.000000 20 O 3.863651 4.425254 3.872068 1.387057 0.000000 21 O 2.452020 2.828836 3.746430 2.953513 3.689011 22 O 3.799854 3.943347 5.108837 4.244140 4.718845 23 H 3.871485 3.795711 5.188320 4.804197 5.440216 21 22 23 21 O 0.000000 22 O 1.426536 0.000000 23 H 1.865697 0.962237 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686926 0.470542 1.295821 2 1 0 -1.463451 0.052792 2.277180 3 1 0 -1.357083 1.505158 1.268882 4 1 0 -2.765904 0.458106 1.148508 5 6 0 -1.027808 -0.375947 0.212887 6 6 0 0.527771 -0.237772 0.301663 7 1 0 0.794778 -0.296923 1.364831 8 6 0 1.040357 1.053553 -0.291744 9 1 0 -0.070064 1.464411 -0.932652 10 1 0 1.705542 0.877482 -1.132137 11 6 0 1.482423 2.141993 0.643385 12 1 0 2.398045 1.839945 1.161453 13 1 0 1.695529 3.063929 0.104763 14 1 0 0.732299 2.358091 1.404326 15 6 0 -1.484140 -1.823062 0.308660 16 1 0 -1.143124 -2.398478 -0.547566 17 1 0 -1.087199 -2.280348 1.214167 18 1 0 -2.571873 -1.855768 0.349467 19 8 0 -1.422472 0.039983 -1.092952 20 8 0 -1.207602 1.402825 -1.235855 21 8 0 1.072479 -1.363752 -0.366325 22 8 0 2.484237 -1.333668 -0.163741 23 1 0 2.609309 -2.127336 0.365738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041311 1.1929628 0.8781370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32294 -19.32089 -19.31658 -19.30360 -10.36526 Alpha occ. eigenvalues -- -10.35762 -10.31022 -10.29152 -10.28441 -10.28326 Alpha occ. eigenvalues -- -1.25074 -1.24298 -1.03739 -0.99385 -0.90959 Alpha occ. eigenvalues -- -0.86809 -0.80159 -0.79015 -0.71470 -0.68811 Alpha occ. eigenvalues -- -0.63447 -0.60218 -0.59104 -0.58531 -0.56498 Alpha occ. eigenvalues -- -0.54605 -0.52989 -0.51891 -0.49788 -0.49090 Alpha occ. eigenvalues -- -0.48438 -0.47852 -0.47230 -0.46101 -0.44585 Alpha occ. eigenvalues -- -0.42902 -0.41761 -0.40359 -0.36747 -0.34573 Alpha occ. eigenvalues -- -0.29978 Alpha virt. eigenvalues -- 0.02382 0.03335 0.03524 0.04151 0.04981 Alpha virt. eigenvalues -- 0.05347 0.05459 0.05917 0.06346 0.07336 Alpha virt. eigenvalues -- 0.07662 0.08273 0.08505 0.09523 0.10006 Alpha virt. eigenvalues -- 0.10730 0.11345 0.11560 0.11952 0.12344 Alpha virt. eigenvalues -- 0.12563 0.12699 0.13017 0.14151 0.14483 Alpha virt. eigenvalues -- 0.14640 0.14871 0.15293 0.15478 0.15998 Alpha virt. eigenvalues -- 0.16582 0.16800 0.17495 0.17634 0.17754 Alpha virt. eigenvalues -- 0.18620 0.19008 0.20005 0.20201 0.20502 Alpha virt. eigenvalues -- 0.21552 0.21680 0.22529 0.22801 0.23370 Alpha virt. eigenvalues -- 0.23813 0.24668 0.24940 0.25294 0.26076 Alpha virt. eigenvalues -- 0.26319 0.26607 0.27192 0.27238 0.27726 Alpha virt. eigenvalues -- 0.27973 0.28336 0.28947 0.29365 0.30042 Alpha virt. eigenvalues -- 0.30659 0.31436 0.31644 0.32518 0.32844 Alpha virt. eigenvalues -- 0.33112 0.33486 0.33880 0.34128 0.34831 Alpha virt. eigenvalues -- 0.35035 0.36108 0.36238 0.36648 0.36983 Alpha virt. eigenvalues -- 0.37191 0.37894 0.38032 0.38310 0.39166 Alpha virt. eigenvalues -- 0.39373 0.40225 0.40713 0.40830 0.41171 Alpha virt. eigenvalues -- 0.41342 0.41727 0.42044 0.42189 0.43190 Alpha virt. eigenvalues -- 0.43499 0.43769 0.44188 0.45037 0.45182 Alpha virt. eigenvalues -- 0.45799 0.45956 0.46829 0.47131 0.47591 Alpha virt. eigenvalues -- 0.47749 0.48280 0.48665 0.48869 0.49337 Alpha virt. eigenvalues -- 0.49755 0.50676 0.51498 0.51716 0.52494 Alpha virt. eigenvalues -- 0.52914 0.53050 0.53420 0.53795 0.54312 Alpha virt. eigenvalues -- 0.55085 0.55289 0.55812 0.56290 0.57239 Alpha virt. eigenvalues -- 0.57532 0.58315 0.58842 0.59539 0.59724 Alpha virt. eigenvalues -- 0.60286 0.60477 0.61140 0.62127 0.62597 Alpha virt. eigenvalues -- 0.62892 0.63372 0.64062 0.64606 0.65002 Alpha virt. eigenvalues -- 0.65508 0.66531 0.66750 0.67447 0.68074 Alpha virt. eigenvalues -- 0.68455 0.69426 0.69683 0.71049 0.71775 Alpha virt. eigenvalues -- 0.72010 0.72785 0.73225 0.73836 0.75100 Alpha virt. eigenvalues -- 0.76136 0.76608 0.77060 0.77432 0.77933 Alpha virt. eigenvalues -- 0.78796 0.78932 0.79418 0.80644 0.81243 Alpha virt. eigenvalues -- 0.81622 0.82297 0.82619 0.83216 0.83749 Alpha virt. eigenvalues -- 0.84767 0.85379 0.85893 0.86431 0.87014 Alpha virt. eigenvalues -- 0.87648 0.87952 0.88687 0.88931 0.89625 Alpha virt. eigenvalues -- 0.90650 0.90874 0.91153 0.91536 0.92112 Alpha virt. eigenvalues -- 0.92837 0.93281 0.94199 0.94344 0.94869 Alpha virt. eigenvalues -- 0.95343 0.96131 0.96844 0.97343 0.97722 Alpha virt. eigenvalues -- 0.98297 0.98425 0.99235 0.99691 1.00458 Alpha virt. eigenvalues -- 1.00971 1.01216 1.01507 1.02772 1.03425 Alpha virt. eigenvalues -- 1.03487 1.04954 1.05780 1.05875 1.06228 Alpha virt. eigenvalues -- 1.07193 1.08090 1.08289 1.08706 1.09417 Alpha virt. eigenvalues -- 1.10009 1.10417 1.10793 1.11407 1.12450 Alpha virt. eigenvalues -- 1.12879 1.13690 1.14796 1.14979 1.15586 Alpha virt. eigenvalues -- 1.16175 1.16975 1.17334 1.17395 1.18872 Alpha virt. eigenvalues -- 1.19502 1.19708 1.21005 1.21347 1.21822 Alpha virt. eigenvalues -- 1.22472 1.23207 1.24462 1.25317 1.25800 Alpha virt. eigenvalues -- 1.26490 1.26770 1.27132 1.27967 1.29765 Alpha virt. eigenvalues -- 1.30234 1.30989 1.31334 1.32597 1.32854 Alpha virt. eigenvalues -- 1.33603 1.34562 1.34780 1.35763 1.36219 Alpha virt. eigenvalues -- 1.37231 1.38025 1.38563 1.39485 1.39841 Alpha virt. eigenvalues -- 1.40749 1.41194 1.41358 1.42850 1.43492 Alpha virt. eigenvalues -- 1.44003 1.45349 1.45819 1.46769 1.47389 Alpha virt. eigenvalues -- 1.47927 1.48247 1.48961 1.49418 1.50013 Alpha virt. eigenvalues -- 1.50557 1.51144 1.51815 1.52486 1.53117 Alpha virt. eigenvalues -- 1.54789 1.55663 1.55947 1.56268 1.56685 Alpha virt. eigenvalues -- 1.57181 1.58302 1.59177 1.59880 1.59997 Alpha virt. eigenvalues -- 1.61119 1.61460 1.62335 1.62895 1.63249 Alpha virt. eigenvalues -- 1.64016 1.64896 1.65010 1.65471 1.65728 Alpha virt. eigenvalues -- 1.66236 1.67235 1.67827 1.68001 1.69109 Alpha virt. eigenvalues -- 1.69813 1.70757 1.71784 1.72179 1.72497 Alpha virt. eigenvalues -- 1.73127 1.74195 1.74307 1.75437 1.76333 Alpha virt. eigenvalues -- 1.76651 1.77187 1.78526 1.78667 1.79248 Alpha virt. eigenvalues -- 1.80168 1.80525 1.81435 1.82412 1.83101 Alpha virt. eigenvalues -- 1.83310 1.83605 1.84844 1.86701 1.87245 Alpha virt. eigenvalues -- 1.87839 1.88775 1.89568 1.90675 1.91633 Alpha virt. eigenvalues -- 1.92677 1.93310 1.94635 1.95528 1.96064 Alpha virt. eigenvalues -- 1.96489 1.97964 1.98994 1.99814 2.00320 Alpha virt. eigenvalues -- 2.00450 2.01264 2.02547 2.03033 2.04635 Alpha virt. eigenvalues -- 2.05082 2.06881 2.07896 2.08721 2.09906 Alpha virt. eigenvalues -- 2.09949 2.11490 2.12011 2.12461 2.13259 Alpha virt. eigenvalues -- 2.13656 2.15268 2.15947 2.17044 2.17280 Alpha virt. eigenvalues -- 2.17931 2.18286 2.19441 2.21051 2.21848 Alpha virt. eigenvalues -- 2.23105 2.24986 2.25665 2.26096 2.26742 Alpha virt. eigenvalues -- 2.26999 2.28513 2.29763 2.31105 2.31455 Alpha virt. eigenvalues -- 2.33207 2.34985 2.35201 2.36513 2.36857 Alpha virt. eigenvalues -- 2.37710 2.38801 2.39586 2.41968 2.42292 Alpha virt. eigenvalues -- 2.43909 2.45156 2.45686 2.46972 2.47652 Alpha virt. eigenvalues -- 2.48784 2.49314 2.50831 2.54132 2.56115 Alpha virt. eigenvalues -- 2.56617 2.57110 2.59777 2.60671 2.62689 Alpha virt. eigenvalues -- 2.63561 2.65504 2.65990 2.68271 2.68387 Alpha virt. eigenvalues -- 2.71852 2.72615 2.73866 2.76011 2.76493 Alpha virt. eigenvalues -- 2.77610 2.79201 2.80720 2.80953 2.82907 Alpha virt. eigenvalues -- 2.85360 2.86278 2.88808 2.91759 2.93123 Alpha virt. eigenvalues -- 2.95829 2.96337 2.97607 2.98490 3.00955 Alpha virt. eigenvalues -- 3.01850 3.03597 3.06135 3.07298 3.08681 Alpha virt. eigenvalues -- 3.10881 3.12252 3.15464 3.16265 3.18218 Alpha virt. eigenvalues -- 3.19174 3.20287 3.24303 3.24887 3.26590 Alpha virt. eigenvalues -- 3.27558 3.29418 3.30309 3.31788 3.33456 Alpha virt. eigenvalues -- 3.35918 3.36702 3.37939 3.38101 3.40490 Alpha virt. eigenvalues -- 3.41562 3.43413 3.44903 3.45877 3.46356 Alpha virt. eigenvalues -- 3.46585 3.48444 3.48649 3.50109 3.50480 Alpha virt. eigenvalues -- 3.51535 3.53505 3.54178 3.55130 3.57103 Alpha virt. eigenvalues -- 3.57720 3.58115 3.59916 3.59989 3.60926 Alpha virt. eigenvalues -- 3.61414 3.62949 3.63889 3.64057 3.66433 Alpha virt. eigenvalues -- 3.67295 3.68679 3.69728 3.71105 3.71733 Alpha virt. eigenvalues -- 3.72957 3.73247 3.74142 3.76586 3.77089 Alpha virt. eigenvalues -- 3.78486 3.78816 3.79613 3.80216 3.81426 Alpha virt. eigenvalues -- 3.83310 3.83500 3.85156 3.85782 3.86813 Alpha virt. eigenvalues -- 3.87935 3.90095 3.91396 3.92733 3.94006 Alpha virt. eigenvalues -- 3.94324 3.95621 3.96914 3.97648 3.98548 Alpha virt. eigenvalues -- 3.98716 3.99335 4.00893 4.02096 4.04170 Alpha virt. eigenvalues -- 4.05386 4.06864 4.07766 4.07904 4.08937 Alpha virt. eigenvalues -- 4.10942 4.11847 4.12320 4.13996 4.14662 Alpha virt. eigenvalues -- 4.15684 4.17527 4.19057 4.20221 4.20998 Alpha virt. eigenvalues -- 4.21186 4.22647 4.23647 4.24191 4.25081 Alpha virt. eigenvalues -- 4.26502 4.27678 4.28313 4.29835 4.32746 Alpha virt. eigenvalues -- 4.33615 4.34814 4.35683 4.37172 4.38780 Alpha virt. eigenvalues -- 4.39503 4.40645 4.42398 4.44631 4.45807 Alpha virt. eigenvalues -- 4.46994 4.48744 4.51073 4.51778 4.51895 Alpha virt. eigenvalues -- 4.53119 4.55878 4.57207 4.57579 4.58562 Alpha virt. eigenvalues -- 4.58897 4.60022 4.62122 4.64314 4.65526 Alpha virt. eigenvalues -- 4.66040 4.66789 4.69051 4.70422 4.71288 Alpha virt. eigenvalues -- 4.73100 4.73570 4.74306 4.75984 4.76106 Alpha virt. eigenvalues -- 4.78727 4.80271 4.81181 4.83005 4.84642 Alpha virt. eigenvalues -- 4.88654 4.90011 4.90844 4.92007 4.92675 Alpha virt. eigenvalues -- 4.94914 4.96995 4.98287 4.99905 5.00655 Alpha virt. eigenvalues -- 5.01714 5.02421 5.03949 5.05547 5.05889 Alpha virt. eigenvalues -- 5.06817 5.08760 5.09655 5.12084 5.12547 Alpha virt. eigenvalues -- 5.13728 5.14696 5.15645 5.16931 5.17674 Alpha virt. eigenvalues -- 5.20107 5.20882 5.22101 5.23345 5.24765 Alpha virt. eigenvalues -- 5.25866 5.27659 5.28018 5.30194 5.31465 Alpha virt. eigenvalues -- 5.33250 5.34628 5.36895 5.37131 5.38737 Alpha virt. eigenvalues -- 5.41237 5.41936 5.45382 5.47466 5.49566 Alpha virt. eigenvalues -- 5.51832 5.53309 5.53989 5.55532 5.56122 Alpha virt. eigenvalues -- 5.60894 5.61373 5.64206 5.66006 5.68176 Alpha virt. eigenvalues -- 5.69864 5.72326 5.77791 5.79124 5.84549 Alpha virt. eigenvalues -- 5.85392 5.87692 5.88104 5.88702 5.92635 Alpha virt. eigenvalues -- 5.95524 5.97077 6.00818 6.01332 6.02165 Alpha virt. eigenvalues -- 6.08584 6.10085 6.12787 6.15351 6.17762 Alpha virt. eigenvalues -- 6.21592 6.27154 6.31563 6.34505 6.38053 Alpha virt. eigenvalues -- 6.40386 6.44288 6.48517 6.50334 6.53390 Alpha virt. eigenvalues -- 6.55804 6.58612 6.58702 6.59947 6.62690 Alpha virt. eigenvalues -- 6.64565 6.67380 6.69567 6.70115 6.73617 Alpha virt. eigenvalues -- 6.74443 6.76428 6.78353 6.80666 6.84223 Alpha virt. eigenvalues -- 6.86036 6.91487 6.94092 6.96907 6.97867 Alpha virt. eigenvalues -- 6.99788 7.05948 7.08644 7.09122 7.11177 Alpha virt. eigenvalues -- 7.12919 7.14280 7.16419 7.18761 7.20597 Alpha virt. eigenvalues -- 7.25516 7.27447 7.31076 7.39578 7.43861 Alpha virt. eigenvalues -- 7.49037 7.52889 7.59650 7.63209 7.65737 Alpha virt. eigenvalues -- 7.76803 7.86900 7.90743 8.04331 8.11978 Alpha virt. eigenvalues -- 8.26233 8.39356 8.51769 14.57321 15.27266 Alpha virt. eigenvalues -- 15.80946 16.04673 17.32551 17.81803 18.26239 Alpha virt. eigenvalues -- 18.63212 19.13377 19.68170 Beta occ. eigenvalues -- -19.32278 -19.32087 -19.31462 -19.29293 -10.36483 Beta occ. eigenvalues -- -10.35775 -10.30276 -10.29171 -10.28441 -10.28327 Beta occ. eigenvalues -- -1.24899 -1.23151 -1.03542 -0.97826 -0.89914 Beta occ. eigenvalues -- -0.86052 -0.80098 -0.78777 -0.70272 -0.67837 Beta occ. eigenvalues -- -0.63204 -0.59724 -0.58290 -0.58042 -0.55871 Beta occ. eigenvalues -- -0.53466 -0.52349 -0.50801 -0.49348 -0.48611 Beta occ. eigenvalues -- -0.48195 -0.47597 -0.46803 -0.45424 -0.44033 Beta occ. eigenvalues -- -0.41962 -0.40252 -0.39509 -0.36420 -0.32953 Beta virt. eigenvalues -- -0.03887 0.02479 0.03436 0.03565 0.04237 Beta virt. eigenvalues -- 0.05054 0.05483 0.05524 0.05950 0.06519 Beta virt. eigenvalues -- 0.07438 0.07691 0.08376 0.08563 0.09592 Beta virt. eigenvalues -- 0.10072 0.10785 0.11416 0.11634 0.12011 Beta virt. eigenvalues -- 0.12394 0.12680 0.12883 0.13114 0.14225 Beta virt. eigenvalues -- 0.14604 0.14705 0.15045 0.15366 0.15648 Beta virt. eigenvalues -- 0.16201 0.16638 0.16861 0.17584 0.17732 Beta virt. eigenvalues -- 0.17790 0.18752 0.19118 0.20165 0.20321 Beta virt. eigenvalues -- 0.20635 0.21666 0.21866 0.22646 0.22902 Beta virt. eigenvalues -- 0.23584 0.23965 0.24807 0.25070 0.25360 Beta virt. eigenvalues -- 0.26261 0.26556 0.26715 0.27292 0.27368 Beta virt. eigenvalues -- 0.27892 0.28305 0.28409 0.29012 0.29459 Beta virt. eigenvalues -- 0.30190 0.30834 0.31481 0.31803 0.32654 Beta virt. eigenvalues -- 0.33076 0.33227 0.33576 0.33960 0.34192 Beta virt. eigenvalues -- 0.34978 0.35136 0.36158 0.36366 0.36807 Beta virt. eigenvalues -- 0.37030 0.37292 0.38040 0.38255 0.38423 Beta virt. eigenvalues -- 0.39303 0.39481 0.40374 0.40797 0.41161 Beta virt. eigenvalues -- 0.41363 0.41542 0.41838 0.42158 0.42428 Beta virt. eigenvalues -- 0.43345 0.43561 0.43944 0.44283 0.45253 Beta virt. eigenvalues -- 0.45260 0.45910 0.45988 0.46997 0.47174 Beta virt. eigenvalues -- 0.47688 0.47987 0.48434 0.48772 0.48980 Beta virt. eigenvalues -- 0.49473 0.49795 0.50893 0.51589 0.51793 Beta virt. eigenvalues -- 0.52596 0.53095 0.53171 0.53480 0.53907 Beta virt. eigenvalues -- 0.54419 0.55172 0.55481 0.55903 0.56407 Beta virt. eigenvalues -- 0.57355 0.57880 0.58435 0.58955 0.59653 Beta virt. eigenvalues -- 0.59888 0.60335 0.60672 0.61203 0.62250 Beta virt. eigenvalues -- 0.62629 0.62978 0.63472 0.64225 0.64719 Beta virt. eigenvalues -- 0.65088 0.65610 0.66610 0.66857 0.67552 Beta virt. eigenvalues -- 0.68168 0.68511 0.69547 0.69739 0.71139 Beta virt. eigenvalues -- 0.71830 0.72110 0.72845 0.73268 0.73868 Beta virt. eigenvalues -- 0.75183 0.76258 0.76667 0.77096 0.77507 Beta virt. eigenvalues -- 0.78109 0.78849 0.79059 0.79454 0.80717 Beta virt. eigenvalues -- 0.81346 0.81690 0.82343 0.82712 0.83265 Beta virt. eigenvalues -- 0.83807 0.84825 0.85432 0.85966 0.86564 Beta virt. eigenvalues -- 0.87056 0.87689 0.88013 0.88753 0.89000 Beta virt. eigenvalues -- 0.89751 0.90728 0.91028 0.91201 0.91628 Beta virt. eigenvalues -- 0.92166 0.92885 0.93374 0.94338 0.94444 Beta virt. eigenvalues -- 0.94933 0.95462 0.96224 0.96914 0.97436 Beta virt. eigenvalues -- 0.97776 0.98432 0.98552 0.99370 0.99784 Beta virt. eigenvalues -- 1.00574 1.01029 1.01345 1.01618 1.02888 Beta virt. eigenvalues -- 1.03475 1.03688 1.05013 1.05828 1.05924 Beta virt. eigenvalues -- 1.06300 1.07273 1.08173 1.08488 1.08792 Beta virt. eigenvalues -- 1.09481 1.10111 1.10527 1.10873 1.11454 Beta virt. eigenvalues -- 1.12546 1.12928 1.13774 1.14909 1.15031 Beta virt. eigenvalues -- 1.15712 1.16225 1.17071 1.17390 1.17516 Beta virt. eigenvalues -- 1.18986 1.19609 1.19765 1.21054 1.21412 Beta virt. eigenvalues -- 1.21853 1.22585 1.23324 1.24573 1.25396 Beta virt. eigenvalues -- 1.25927 1.26515 1.26819 1.27230 1.27998 Beta virt. eigenvalues -- 1.29788 1.30317 1.31030 1.31374 1.32636 Beta virt. eigenvalues -- 1.32911 1.33649 1.34652 1.34836 1.35809 Beta virt. eigenvalues -- 1.36295 1.37261 1.38130 1.38656 1.39549 Beta virt. eigenvalues -- 1.39900 1.40797 1.41298 1.41378 1.42938 Beta virt. eigenvalues -- 1.43576 1.44122 1.45373 1.45929 1.46860 Beta virt. eigenvalues -- 1.47489 1.48031 1.48290 1.49025 1.49601 Beta virt. eigenvalues -- 1.50197 1.50726 1.51227 1.51854 1.52602 Beta virt. eigenvalues -- 1.53260 1.54877 1.55842 1.56054 1.56402 Beta virt. eigenvalues -- 1.56786 1.57290 1.58418 1.59283 1.59976 Beta virt. eigenvalues -- 1.60106 1.61178 1.61580 1.62413 1.62992 Beta virt. eigenvalues -- 1.63342 1.64214 1.64962 1.65208 1.65591 Beta virt. eigenvalues -- 1.65883 1.66326 1.67366 1.67963 1.68212 Beta virt. eigenvalues -- 1.69219 1.69916 1.70852 1.71872 1.72307 Beta virt. eigenvalues -- 1.72628 1.73245 1.74307 1.74439 1.75537 Beta virt. eigenvalues -- 1.76408 1.76753 1.77344 1.78769 1.78814 Beta virt. eigenvalues -- 1.79422 1.80489 1.80657 1.81547 1.82537 Beta virt. eigenvalues -- 1.83242 1.83390 1.83703 1.84983 1.86825 Beta virt. eigenvalues -- 1.87399 1.87982 1.88942 1.89705 1.90837 Beta virt. eigenvalues -- 1.91805 1.92775 1.93394 1.94712 1.95677 Beta virt. eigenvalues -- 1.96253 1.96556 1.98169 1.99204 1.99934 Beta virt. eigenvalues -- 2.00521 2.00590 2.01556 2.02626 2.03154 Beta virt. eigenvalues -- 2.04749 2.05164 2.07068 2.08060 2.08935 Beta virt. eigenvalues -- 2.09990 2.10088 2.11674 2.12108 2.12586 Beta virt. eigenvalues -- 2.13367 2.13762 2.15351 2.16001 2.17176 Beta virt. eigenvalues -- 2.17395 2.18205 2.18485 2.19867 2.21229 Beta virt. eigenvalues -- 2.21995 2.23392 2.25115 2.25979 2.26286 Beta virt. eigenvalues -- 2.26893 2.27257 2.28672 2.29919 2.31342 Beta virt. eigenvalues -- 2.31708 2.33333 2.35162 2.35320 2.36756 Beta virt. eigenvalues -- 2.37015 2.37942 2.39003 2.39891 2.42156 Beta virt. eigenvalues -- 2.42590 2.44121 2.45405 2.45876 2.47107 Beta virt. eigenvalues -- 2.47945 2.48923 2.49510 2.51027 2.54302 Beta virt. eigenvalues -- 2.56341 2.56757 2.57255 2.59981 2.60928 Beta virt. eigenvalues -- 2.63085 2.63870 2.66140 2.66262 2.68439 Beta virt. eigenvalues -- 2.68571 2.72158 2.72761 2.74009 2.76174 Beta virt. eigenvalues -- 2.76711 2.77853 2.79387 2.80952 2.81176 Beta virt. eigenvalues -- 2.83178 2.85552 2.86458 2.89082 2.92084 Beta virt. eigenvalues -- 2.93559 2.96100 2.96641 2.97782 2.98761 Beta virt. eigenvalues -- 3.01418 3.02023 3.03739 3.06655 3.07714 Beta virt. eigenvalues -- 3.08982 3.11056 3.12504 3.15627 3.16368 Beta virt. eigenvalues -- 3.18420 3.19424 3.20383 3.24659 3.25237 Beta virt. eigenvalues -- 3.26816 3.27664 3.29675 3.30495 3.31940 Beta virt. eigenvalues -- 3.33761 3.36084 3.36862 3.38211 3.38285 Beta virt. eigenvalues -- 3.40864 3.41907 3.43714 3.45084 3.46231 Beta virt. eigenvalues -- 3.46652 3.46895 3.48737 3.48876 3.50271 Beta virt. eigenvalues -- 3.50631 3.51688 3.53654 3.54361 3.55300 Beta virt. eigenvalues -- 3.57218 3.57977 3.58412 3.60140 3.60274 Beta virt. eigenvalues -- 3.61158 3.61652 3.63194 3.64292 3.64592 Beta virt. eigenvalues -- 3.66729 3.67607 3.68901 3.69948 3.71397 Beta virt. eigenvalues -- 3.71892 3.73129 3.73453 3.74421 3.76795 Beta virt. eigenvalues -- 3.77504 3.78746 3.79047 3.79807 3.80539 Beta virt. eigenvalues -- 3.81614 3.83638 3.83664 3.85853 3.86318 Beta virt. eigenvalues -- 3.87042 3.88102 3.90425 3.91521 3.92892 Beta virt. eigenvalues -- 3.94199 3.94580 3.95970 3.97168 3.97802 Beta virt. eigenvalues -- 3.98783 3.98798 3.99540 4.01000 4.02462 Beta virt. eigenvalues -- 4.04265 4.05558 4.07062 4.07863 4.08247 Beta virt. eigenvalues -- 4.09108 4.11078 4.12060 4.12518 4.14520 Beta virt. eigenvalues -- 4.14857 4.15926 4.17811 4.19296 4.20652 Beta virt. eigenvalues -- 4.21272 4.21351 4.23142 4.23994 4.24363 Beta virt. eigenvalues -- 4.25288 4.26690 4.28012 4.28597 4.30044 Beta virt. eigenvalues -- 4.33046 4.33847 4.35066 4.36028 4.37629 Beta virt. eigenvalues -- 4.39059 4.39831 4.40912 4.42524 4.44797 Beta virt. eigenvalues -- 4.46170 4.47222 4.48948 4.51225 4.51994 Beta virt. eigenvalues -- 4.52224 4.53387 4.56089 4.57423 4.57719 Beta virt. eigenvalues -- 4.58649 4.59033 4.60435 4.62254 4.64632 Beta virt. eigenvalues -- 4.65800 4.66188 4.67014 4.69296 4.70702 Beta virt. eigenvalues -- 4.71435 4.73281 4.73846 4.74512 4.76178 Beta virt. eigenvalues -- 4.76209 4.78829 4.80571 4.81386 4.83165 Beta virt. eigenvalues -- 4.84824 4.88843 4.90186 4.91151 4.92228 Beta virt. eigenvalues -- 4.92970 4.95128 4.97183 4.98602 5.00113 Beta virt. eigenvalues -- 5.01001 5.01896 5.02653 5.04162 5.05722 Beta virt. eigenvalues -- 5.06094 5.06938 5.09021 5.09811 5.12286 Beta virt. eigenvalues -- 5.12725 5.13911 5.14893 5.15884 5.17108 Beta virt. eigenvalues -- 5.17796 5.20300 5.21209 5.22274 5.23605 Beta virt. eigenvalues -- 5.25090 5.25955 5.27839 5.28187 5.30428 Beta virt. eigenvalues -- 5.31605 5.33399 5.34985 5.37194 5.37299 Beta virt. eigenvalues -- 5.38853 5.41369 5.42128 5.45572 5.47584 Beta virt. eigenvalues -- 5.49772 5.52214 5.53405 5.54218 5.55675 Beta virt. eigenvalues -- 5.56531 5.60995 5.61673 5.64518 5.66468 Beta virt. eigenvalues -- 5.68368 5.70246 5.72598 5.78223 5.79760 Beta virt. eigenvalues -- 5.84939 5.85572 5.88224 5.88270 5.89225 Beta virt. eigenvalues -- 5.92776 5.95689 5.97168 6.01025 6.01593 Beta virt. eigenvalues -- 6.02383 6.08671 6.10299 6.12940 6.15637 Beta virt. eigenvalues -- 6.17822 6.21847 6.27552 6.31906 6.34765 Beta virt. eigenvalues -- 6.38549 6.41036 6.44612 6.49169 6.50523 Beta virt. eigenvalues -- 6.53948 6.55987 6.58811 6.59054 6.60095 Beta virt. eigenvalues -- 6.63155 6.64965 6.68138 6.69811 6.70450 Beta virt. eigenvalues -- 6.73842 6.75563 6.76941 6.78650 6.81099 Beta virt. eigenvalues -- 6.84497 6.86186 6.91544 6.95801 6.97038 Beta virt. eigenvalues -- 6.98187 6.99988 7.06122 7.09172 7.10451 Beta virt. eigenvalues -- 7.11479 7.13448 7.15065 7.17436 7.19410 Beta virt. eigenvalues -- 7.21450 7.26257 7.29541 7.31247 7.39753 Beta virt. eigenvalues -- 7.45277 7.50173 7.53135 7.61130 7.63374 Beta virt. eigenvalues -- 7.67421 7.76875 7.87063 7.91677 8.06574 Beta virt. eigenvalues -- 8.13472 8.26257 8.39402 8.52278 14.58614 Beta virt. eigenvalues -- 15.27348 15.80966 16.04955 17.33040 17.81877 Beta virt. eigenvalues -- 18.26264 18.63481 19.13742 19.68186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.929296 0.381270 0.393874 0.490968 -0.835117 0.041961 2 H 0.381270 0.397341 -0.015179 0.005887 0.056450 -0.032665 3 H 0.393874 -0.015179 0.432189 -0.026617 -0.141376 -0.073690 4 H 0.490968 0.005887 -0.026617 0.457820 -0.123772 0.058944 5 C -0.835117 0.056450 -0.141376 -0.123772 7.464415 -0.962563 6 C 0.041961 -0.032665 -0.073690 0.058944 -0.962563 7.754097 7 H 0.042585 -0.011273 0.007588 -0.003988 0.067011 -0.088473 8 C -0.050509 0.011152 0.026806 -0.013157 0.125931 -0.310624 9 H -0.016567 -0.001189 -0.004386 0.000862 0.046656 -0.005687 10 H 0.015109 0.002856 0.006741 0.000304 -0.055629 -0.375111 11 C -0.012890 -0.000377 -0.022330 0.000892 -0.061049 0.116558 12 H -0.000813 0.000100 0.000258 -0.000118 -0.011999 0.018631 13 H -0.004954 -0.001219 -0.008099 0.000329 -0.008292 0.058328 14 H -0.003043 0.000324 -0.002454 0.001317 0.024809 -0.053924 15 C -0.146558 -0.022889 0.033217 -0.042154 -0.759620 -0.073800 16 H -0.003672 0.002773 0.002449 -0.005832 -0.057050 -0.075039 17 H -0.012784 -0.006242 -0.001691 0.004877 -0.064187 0.012207 18 H -0.001272 -0.008219 0.005371 -0.013826 -0.114050 -0.002226 19 O 0.148533 -0.013651 0.013176 -0.012910 -0.740119 0.111577 20 O -0.046197 0.000875 -0.003322 0.001944 -0.029969 0.095130 21 O 0.009930 -0.003688 0.004620 -0.001195 0.052720 -0.369708 22 O 0.000513 0.001662 0.000726 -0.000010 0.019352 -0.188509 23 H 0.001267 0.000410 -0.000140 0.000112 0.007818 -0.008064 7 8 9 10 11 12 1 C 0.042585 -0.050509 -0.016567 0.015109 -0.012890 -0.000813 2 H -0.011273 0.011152 -0.001189 0.002856 -0.000377 0.000100 3 H 0.007588 0.026806 -0.004386 0.006741 -0.022330 0.000258 4 H -0.003988 -0.013157 0.000862 0.000304 0.000892 -0.000118 5 C 0.067011 0.125931 0.046656 -0.055629 -0.061049 -0.011999 6 C -0.088473 -0.310624 -0.005687 -0.375111 0.116558 0.018631 7 H 0.703878 -0.120283 -0.006185 -0.005095 0.042071 -0.019662 8 C -0.120283 6.565618 0.187514 0.350553 -0.191856 0.012934 9 H -0.006185 0.187514 0.430762 -0.081170 -0.021059 0.008820 10 H -0.005095 0.350553 -0.081170 1.004281 -0.159564 -0.013798 11 C 0.042071 -0.191856 -0.021059 -0.159564 6.050718 0.401867 12 H -0.019662 0.012934 0.008820 -0.013798 0.401867 0.369937 13 H 0.005541 -0.077043 -0.010062 -0.074567 0.515563 0.016732 14 H -0.001142 0.033188 -0.005828 0.025107 0.272272 -0.014865 15 C -0.016491 -0.042426 0.004475 -0.001196 0.001860 0.002212 16 H 0.001593 0.003410 0.000691 -0.003491 0.001378 0.000019 17 H -0.006105 -0.001695 0.000362 -0.001951 -0.001108 0.000173 18 H 0.002512 -0.001085 -0.000441 0.000592 0.001614 0.000131 19 O 0.020693 0.106121 0.026376 0.023418 0.012919 -0.000442 20 O -0.020602 -0.266638 0.028807 -0.030987 0.015978 0.003581 21 O -0.036941 0.033714 0.011921 0.052188 -0.011267 0.000008 22 O 0.022784 0.053463 -0.001134 -0.025999 -0.016234 0.005786 23 H 0.017986 -0.000098 -0.000600 0.007284 -0.000588 -0.000420 13 14 15 16 17 18 1 C -0.004954 -0.003043 -0.146558 -0.003672 -0.012784 -0.001272 2 H -0.001219 0.000324 -0.022889 0.002773 -0.006242 -0.008219 3 H -0.008099 -0.002454 0.033217 0.002449 -0.001691 0.005371 4 H 0.000329 0.001317 -0.042154 -0.005832 0.004877 -0.013826 5 C -0.008292 0.024809 -0.759620 -0.057050 -0.064187 -0.114050 6 C 0.058328 -0.053924 -0.073800 -0.075039 0.012207 -0.002226 7 H 0.005541 -0.001142 -0.016491 0.001593 -0.006105 0.002512 8 C -0.077043 0.033188 -0.042426 0.003410 -0.001695 -0.001085 9 H -0.010062 -0.005828 0.004475 0.000691 0.000362 -0.000441 10 H -0.074567 0.025107 -0.001196 -0.003491 -0.001951 0.000592 11 C 0.515563 0.272272 0.001860 0.001378 -0.001108 0.001614 12 H 0.016732 -0.014865 0.002212 0.000019 0.000173 0.000131 13 H 0.446803 -0.038887 0.000815 0.000289 0.000310 -0.000200 14 H -0.038887 0.396118 -0.002123 0.000018 -0.000881 0.000493 15 C 0.000815 -0.002123 7.112071 0.443343 0.369019 0.472095 16 H 0.000289 0.000018 0.443343 0.421799 -0.023088 -0.000794 17 H 0.000310 -0.000881 0.369019 -0.023088 0.408719 -0.006091 18 H -0.000200 0.000493 0.472095 -0.000794 -0.006091 0.431027 19 O 0.002359 -0.002534 0.036850 0.027741 0.008353 0.004784 20 O -0.003715 0.005010 0.005425 -0.003590 0.000458 -0.001048 21 O -0.005865 0.004249 0.013741 -0.004174 0.025362 0.006886 22 O -0.000306 -0.000762 -0.010903 0.001742 -0.006136 -0.000448 23 H -0.000484 0.000163 -0.003125 0.000455 -0.001586 -0.000187 19 20 21 22 23 1 C 0.148533 -0.046197 0.009930 0.000513 0.001267 2 H -0.013651 0.000875 -0.003688 0.001662 0.000410 3 H 0.013176 -0.003322 0.004620 0.000726 -0.000140 4 H -0.012910 0.001944 -0.001195 -0.000010 0.000112 5 C -0.740119 -0.029969 0.052720 0.019352 0.007818 6 C 0.111577 0.095130 -0.369708 -0.188509 -0.008064 7 H 0.020693 -0.020602 -0.036941 0.022784 0.017986 8 C 0.106121 -0.266638 0.033714 0.053463 -0.000098 9 H 0.026376 0.028807 0.011921 -0.001134 -0.000600 10 H 0.023418 -0.030987 0.052188 -0.025999 0.007284 11 C 0.012919 0.015978 -0.011267 -0.016234 -0.000588 12 H -0.000442 0.003581 0.000008 0.005786 -0.000420 13 H 0.002359 -0.003715 -0.005865 -0.000306 -0.000484 14 H -0.002534 0.005010 0.004249 -0.000762 0.000163 15 C 0.036850 0.005425 0.013741 -0.010903 -0.003125 16 H 0.027741 -0.003590 -0.004174 0.001742 0.000455 17 H 0.008353 0.000458 0.025362 -0.006136 -0.001586 18 H 0.004784 -0.001048 0.006886 -0.000448 -0.000187 19 O 9.211943 -0.330055 -0.024058 -0.001342 -0.000299 20 O -0.330055 9.145469 0.018903 -0.000345 -0.000576 21 O -0.024058 0.018903 8.979157 -0.192998 0.012683 22 O -0.001342 -0.000345 -0.192998 8.477950 0.165507 23 H -0.000299 -0.000576 0.012683 0.165507 0.659436 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001919 -0.000308 -0.001473 0.000167 0.004101 0.010647 2 H -0.000308 0.002901 0.000893 -0.002288 0.005169 -0.005535 3 H -0.001473 0.000893 0.004169 -0.000351 -0.001212 -0.002889 4 H 0.000167 -0.002288 -0.000351 0.004044 -0.006931 0.004350 5 C 0.004101 0.005169 -0.001212 -0.006931 0.122855 -0.041074 6 C 0.010647 -0.005535 -0.002889 0.004350 -0.041074 0.040590 7 H -0.000094 -0.000464 0.000415 0.000006 -0.005121 0.014805 8 C -0.010336 0.005173 0.014614 -0.004940 0.035989 -0.120479 9 H -0.002485 -0.000971 -0.003513 0.000660 0.001033 -0.000119 10 H 0.002193 0.000519 0.001748 -0.000263 0.002830 -0.006471 11 C 0.001716 -0.000575 -0.001676 0.000619 -0.004370 0.016966 12 H 0.000155 -0.000077 -0.000272 0.000038 -0.000509 0.002049 13 H -0.000279 -0.000104 -0.000436 0.000007 0.001098 -0.000401 14 H 0.000313 -0.000135 -0.001942 0.000294 -0.000513 0.002081 15 C -0.004217 -0.003083 -0.001536 0.003224 -0.049818 0.028788 16 H -0.000382 -0.000123 -0.000141 0.000240 -0.007894 0.003677 17 H 0.000686 0.000093 0.000138 -0.000339 0.004762 -0.003800 18 H -0.000133 -0.000249 0.000182 0.000363 -0.005741 0.003094 19 O -0.005768 -0.000368 0.002872 0.001003 -0.006820 -0.031707 20 O 0.006533 -0.000846 -0.006471 0.000510 -0.007481 0.051621 21 O -0.000578 0.000006 0.000048 0.000200 -0.006750 -0.001288 22 O -0.000202 -0.000089 -0.000170 0.000033 -0.002686 0.005014 23 H 0.000048 0.000017 0.000020 -0.000005 0.000207 -0.000482 7 8 9 10 11 12 1 C -0.000094 -0.010336 -0.002485 0.002193 0.001716 0.000155 2 H -0.000464 0.005173 -0.000971 0.000519 -0.000575 -0.000077 3 H 0.000415 0.014614 -0.003513 0.001748 -0.001676 -0.000272 4 H 0.000006 -0.004940 0.000660 -0.000263 0.000619 0.000038 5 C -0.005121 0.035989 0.001033 0.002830 -0.004370 -0.000509 6 C 0.014805 -0.120479 -0.000119 -0.006471 0.016966 0.002049 7 H 0.015061 -0.005306 -0.000035 0.000726 0.001728 0.000547 8 C -0.005306 0.838168 -0.030385 0.076306 -0.032582 -0.004828 9 H -0.000035 -0.030385 -0.103758 0.013699 0.004419 -0.000648 10 H 0.000726 0.076306 0.013699 -0.058190 0.000022 0.001326 11 C 0.001728 -0.032582 0.004419 0.000022 0.003410 0.007886 12 H 0.000547 -0.004828 -0.000648 0.001326 0.007886 0.005026 13 H 0.000189 -0.012023 0.001736 -0.000899 0.005432 0.000772 14 H -0.001096 0.000299 0.003696 -0.002019 -0.000433 0.002777 15 C 0.000196 -0.021975 -0.000066 -0.002938 0.001480 0.000180 16 H -0.000049 -0.002388 0.000112 -0.000266 0.000206 0.000034 17 H -0.000133 0.000848 -0.000145 -0.000061 0.000106 -0.000009 18 H 0.000282 -0.001016 -0.000345 -0.000029 -0.000024 0.000000 19 O 0.000011 0.056662 -0.003573 0.005141 -0.001912 -0.000627 20 O 0.000598 -0.179545 -0.019840 -0.015919 0.009680 0.002059 21 O 0.000650 -0.000556 -0.002553 0.004509 -0.000849 -0.000326 22 O -0.002190 -0.002607 0.000345 0.000267 0.000401 0.000114 23 H 0.000205 0.000111 -0.000041 -0.000103 0.000045 -0.000047 13 14 15 16 17 18 1 C -0.000279 0.000313 -0.004217 -0.000382 0.000686 -0.000133 2 H -0.000104 -0.000135 -0.003083 -0.000123 0.000093 -0.000249 3 H -0.000436 -0.001942 -0.001536 -0.000141 0.000138 0.000182 4 H 0.000007 0.000294 0.003224 0.000240 -0.000339 0.000363 5 C 0.001098 -0.000513 -0.049818 -0.007894 0.004762 -0.005741 6 C -0.000401 0.002081 0.028788 0.003677 -0.003800 0.003094 7 H 0.000189 -0.001096 0.000196 -0.000049 -0.000133 0.000282 8 C -0.012023 0.000299 -0.021975 -0.002388 0.000848 -0.001016 9 H 0.001736 0.003696 -0.000066 0.000112 -0.000145 -0.000345 10 H -0.000899 -0.002019 -0.002938 -0.000266 -0.000061 -0.000029 11 C 0.005432 -0.000433 0.001480 0.000206 0.000106 -0.000024 12 H 0.000772 0.002777 0.000180 0.000034 -0.000009 0.000000 13 H 0.004066 0.000454 0.000196 0.000028 0.000009 0.000005 14 H 0.000454 -0.000160 0.000423 0.000019 0.000030 -0.000045 15 C 0.000196 0.000423 0.029906 0.003816 -0.002878 0.001479 16 H 0.000028 0.000019 0.003816 0.001133 0.000588 -0.000770 17 H 0.000009 0.000030 -0.002878 0.000588 -0.000912 0.000616 18 H 0.000005 -0.000045 0.001479 -0.000770 0.000616 -0.000076 19 O -0.000688 -0.000145 0.003576 -0.000069 0.000062 0.001364 20 O 0.002493 0.000341 0.012398 0.001317 -0.000100 0.000356 21 O -0.000054 0.000047 0.001585 -0.000025 0.000106 0.000042 22 O 0.000003 0.000001 0.001213 -0.000050 0.000051 0.000012 23 H -0.000010 0.000004 -0.000118 0.000028 -0.000003 -0.000008 19 20 21 22 23 1 C -0.005768 0.006533 -0.000578 -0.000202 0.000048 2 H -0.000368 -0.000846 0.000006 -0.000089 0.000017 3 H 0.002872 -0.006471 0.000048 -0.000170 0.000020 4 H 0.001003 0.000510 0.000200 0.000033 -0.000005 5 C -0.006820 -0.007481 -0.006750 -0.002686 0.000207 6 C -0.031707 0.051621 -0.001288 0.005014 -0.000482 7 H 0.000011 0.000598 0.000650 -0.002190 0.000205 8 C 0.056662 -0.179545 -0.000556 -0.002607 0.000111 9 H -0.003573 -0.019840 -0.002553 0.000345 -0.000041 10 H 0.005141 -0.015919 0.004509 0.000267 -0.000103 11 C -0.001912 0.009680 -0.000849 0.000401 0.000045 12 H -0.000627 0.002059 -0.000326 0.000114 -0.000047 13 H -0.000688 0.002493 -0.000054 0.000003 -0.000010 14 H -0.000145 0.000341 0.000047 0.000001 0.000004 15 C 0.003576 0.012398 0.001585 0.001213 -0.000118 16 H -0.000069 0.001317 -0.000025 -0.000050 0.000028 17 H 0.000062 -0.000100 0.000106 0.000051 -0.000003 18 H 0.001364 0.000356 0.000042 0.000012 -0.000008 19 O 0.104007 -0.055271 0.002603 -0.000297 0.000032 20 O -0.055271 0.585564 -0.000394 0.000571 -0.000099 21 O 0.002603 -0.000394 0.009124 0.000757 0.000182 22 O -0.000297 0.000571 0.000757 -0.000810 0.000577 23 H 0.000032 -0.000099 0.000182 0.000577 -0.000239 Mulliken charges and spin densities: 1 2 1 C -1.320930 -0.001617 2 H 0.255493 -0.000447 3 H 0.372271 0.003018 4 H 0.219322 0.000638 5 C 2.099632 0.031124 6 C 0.352652 -0.030565 7 H 0.401996 0.020931 8 C -0.434990 0.599204 9 H 0.407059 -0.142780 10 H 0.340127 0.022129 11 C -0.935369 0.011693 12 H 0.220928 0.015617 13 H 0.186625 0.001591 14 H 0.363375 0.004289 15 C -1.373839 0.001831 16 H 0.269031 -0.000959 17 H 0.303706 -0.000286 18 H 0.224382 -0.000639 19 O -0.629432 0.070087 20 O -0.584538 0.388077 21 O -0.576188 0.006486 22 O -0.304358 0.000258 23 H 0.143046 0.000320 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.473844 0.001592 5 C 2.099632 0.031124 6 C 0.754649 -0.009634 8 C -0.094864 0.621333 11 C -0.164441 0.033189 15 C -0.576721 -0.000053 19 O -0.629432 0.070087 20 O -0.177479 0.245298 21 O -0.576188 0.006486 22 O -0.161312 0.000578 Electronic spatial extent (au): = 1506.6838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4991 Y= -0.8915 Z= 3.7757 Tot= 4.1591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2986 YY= -57.3741 ZZ= -63.8310 XY= 1.5136 XZ= -1.2803 YZ= -1.4141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4640 YY= 3.4605 ZZ= -2.9965 XY= 1.5136 XZ= -1.2803 YZ= -1.4141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0061 YYY= -15.5881 ZZZ= -3.4943 XYY= 17.2385 XXY= -13.2011 XXZ= 8.7688 XZZ= 7.2691 YZZ= -4.8668 YYZ= 3.4680 XYZ= -9.4707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.2950 YYYY= -679.7082 ZZZZ= -315.0938 XXXY= -45.1965 XXXZ= 18.2195 YYYX= -46.1531 YYYZ= -12.2062 ZZZX= 1.8637 ZZZY= -3.9839 XXYY= -233.7531 XXZZ= -204.7250 YYZZ= -173.2601 XXYZ= -13.6312 YYXZ= 9.4661 ZZXY= -4.8149 N-N= 6.217430192969D+02 E-N=-2.501526923815D+03 KE= 5.340473058154D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42888 -0.50986 -0.47662 2 H(1) -0.00013 -0.57324 -0.20455 -0.19121 3 H(1) -0.00007 -0.30251 -0.10794 -0.10091 4 H(1) 0.00024 1.05077 0.37494 0.35050 5 C(13) 0.00120 1.35372 0.48304 0.45155 6 C(13) 0.00479 5.38603 1.92187 1.79659 7 H(1) 0.01148 51.32455 18.31387 17.12003 8 C(13) 0.07166 80.56013 28.74586 26.87197 9 H(1) -0.02313 -103.40172 -36.89630 -34.49110 10 H(1) -0.00351 -15.68594 -5.59713 -5.23226 11 C(13) -0.00748 -8.40472 -2.99901 -2.80351 12 H(1) 0.01654 73.95024 26.38728 24.66715 13 H(1) 0.00230 10.30177 3.67593 3.43630 14 H(1) 0.00339 15.13451 5.40037 5.04833 15 C(13) -0.00017 -0.19665 -0.07017 -0.06560 16 H(1) 0.00002 0.08009 0.02858 0.02671 17 H(1) -0.00018 -0.81616 -0.29123 -0.27224 18 H(1) 0.00029 1.30962 0.46730 0.43684 19 O(17) 0.02086 -12.64372 -4.51159 -4.21749 20 O(17) 0.03598 -21.81117 -7.78277 -7.27542 21 O(17) 0.00393 -2.38367 -0.85055 -0.79511 22 O(17) -0.00035 0.21338 0.07614 0.07118 23 H(1) 0.00003 0.12326 0.04398 0.04112 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001401 -0.004206 0.005607 2 Atom -0.000667 -0.002383 0.003050 3 Atom -0.000588 -0.005923 0.006511 4 Atom 0.001259 -0.003086 0.001828 5 Atom 0.042909 -0.022276 -0.020633 6 Atom 0.003589 -0.001430 -0.002159 7 Atom -0.005490 0.000387 0.005103 8 Atom 0.352346 -0.194870 -0.157476 9 Atom 0.169808 -0.104657 -0.065151 10 Atom 0.010421 -0.037607 0.027185 11 Atom 0.004863 -0.007394 0.002531 12 Atom 0.001991 -0.002332 0.000342 13 Atom -0.002026 0.008502 -0.006476 14 Atom -0.006030 -0.001476 0.007505 15 Atom -0.002074 0.004285 -0.002211 16 Atom -0.001827 0.004550 -0.002723 17 Atom -0.001291 0.002132 -0.000842 18 Atom -0.000292 0.001679 -0.001388 19 Atom 0.436537 -0.251642 -0.184894 20 Atom 1.723857 -0.901203 -0.822654 21 Atom -0.013440 0.039437 -0.025997 22 Atom 0.000736 0.003876 -0.004612 23 Atom -0.000214 0.002103 -0.001889 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000106 -0.005380 -0.000267 2 Atom 0.000548 -0.002322 -0.001579 3 Atom -0.001087 -0.004828 0.001907 4 Atom 0.001042 -0.004082 -0.001171 5 Atom 0.005573 0.020190 -0.006699 6 Atom -0.006487 0.015258 -0.013609 7 Atom -0.000301 0.000104 -0.006695 8 Atom -0.328363 0.365636 -0.172250 9 Atom -0.028986 0.119405 -0.017946 10 Atom -0.017771 -0.024999 0.002480 11 Atom 0.006695 0.017787 0.009957 12 Atom 0.001573 0.007315 0.003459 13 Atom 0.007210 0.002275 0.003572 14 Atom -0.000842 0.000084 0.008550 15 Atom 0.002555 -0.000402 -0.002964 16 Atom 0.001285 0.000308 -0.000382 17 Atom 0.001288 -0.000470 -0.002432 18 Atom 0.002630 -0.000935 -0.001921 19 Atom 0.004769 -0.029197 -0.012390 20 Atom -0.177892 0.514341 -0.028592 21 Atom 0.005037 -0.002166 0.004416 22 Atom -0.000667 -0.001184 -0.001196 23 Atom -0.002493 0.000740 -0.000958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.602 -0.215 -0.201 0.6883 0.6161 0.3830 1 C(13) Bbb -0.0040 -0.542 -0.193 -0.181 -0.5472 0.7875 -0.2835 Bcc 0.0085 1.144 0.408 0.382 -0.4763 -0.0145 0.8792 Baa -0.0028 -1.501 -0.536 -0.501 0.0602 0.9576 0.2818 2 H(1) Bbb -0.0017 -0.934 -0.333 -0.311 0.9079 -0.1699 0.3833 Bcc 0.0046 2.434 0.869 0.812 -0.4149 -0.2327 0.8796 Baa -0.0062 -3.331 -1.189 -1.111 0.0944 0.9892 -0.1122 3 H(1) Bbb -0.0030 -1.615 -0.576 -0.539 0.8891 -0.0330 0.4566 Bcc 0.0093 4.946 1.765 1.650 -0.4480 0.1429 0.8826 Baa -0.0034 -1.793 -0.640 -0.598 -0.0843 0.9842 0.1558 4 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.7363 -0.0438 0.6753 Bcc 0.0059 3.152 1.125 1.051 -0.6714 -0.1716 0.7209 Baa -0.0327 -4.389 -1.566 -1.464 -0.2456 0.6132 0.7508 5 C(13) Bbb -0.0162 -2.180 -0.778 -0.727 0.1309 0.7884 -0.6011 Bcc 0.0490 6.569 2.344 2.191 0.9605 0.0494 0.2739 Baa -0.0183 -2.457 -0.877 -0.820 -0.4039 0.4750 0.7818 6 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 0.6746 0.7319 -0.0961 Bcc 0.0239 3.212 1.146 1.071 0.6178 -0.4886 0.6161 Baa -0.0055 -2.947 -1.052 -0.983 0.9875 0.1374 0.0769 7 H(1) Bbb -0.0043 -2.307 -0.823 -0.769 -0.1565 0.8044 0.5731 Bcc 0.0098 5.254 1.875 1.753 0.0169 -0.5779 0.8159 Baa -0.3494 -46.892 -16.732 -15.641 0.0410 0.7813 0.6229 8 C(13) Bbb -0.3478 -46.675 -16.655 -15.569 -0.5730 -0.4923 0.6552 Bcc 0.6973 93.567 33.387 31.211 0.8185 -0.3838 0.4275 Baa -0.1180 -62.978 -22.472 -21.007 -0.2973 0.4704 0.8309 9 H(1) Bbb -0.1053 -56.161 -20.040 -18.733 0.2664 0.8765 -0.4009 Bcc 0.2233 119.139 42.512 39.741 0.9169 -0.1022 0.3859 Baa -0.0440 -23.453 -8.369 -7.823 0.3462 0.9339 0.0891 10 H(1) Bbb -0.0031 -1.652 -0.589 -0.551 0.7162 -0.3244 0.6179 Bcc 0.0471 25.105 8.958 8.374 -0.6060 0.1501 0.7812 Baa -0.0157 -2.106 -0.751 -0.702 -0.4698 -0.4966 0.7299 11 C(13) Bbb -0.0100 -1.340 -0.478 -0.447 -0.5724 0.8008 0.1764 Bcc 0.0257 3.446 1.230 1.149 0.6721 0.3349 0.6604 Baa -0.0068 -3.643 -1.300 -1.215 -0.5494 -0.3802 0.7440 12 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 -0.4619 0.8802 0.1088 Bcc 0.0096 5.099 1.820 1.701 0.6963 0.2839 0.6592 Baa -0.0075 -3.989 -1.423 -1.330 -0.2882 -0.0832 0.9539 13 H(1) Bbb -0.0056 -2.988 -1.066 -0.997 0.8469 -0.4871 0.2134 Bcc 0.0131 6.976 2.489 2.327 0.4469 0.8694 0.2108 Baa -0.0072 -3.821 -1.363 -1.275 0.5619 0.7133 -0.4190 14 H(1) Bbb -0.0055 -2.944 -1.050 -0.982 0.8270 -0.4724 0.3048 Bcc 0.0127 6.765 2.414 2.257 -0.0194 0.5178 0.8553 Baa -0.0037 -0.495 -0.177 -0.165 -0.5090 0.4384 0.7408 15 C(13) Bbb -0.0025 -0.338 -0.121 -0.113 0.8094 -0.0490 0.5852 Bcc 0.0062 0.833 0.297 0.278 0.2929 0.8974 -0.3299 Baa -0.0029 -1.550 -0.553 -0.517 -0.3970 0.1151 0.9106 16 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.8984 -0.1545 0.4112 Bcc 0.0048 2.568 0.916 0.856 0.1880 0.9813 -0.0421 Baa -0.0023 -1.215 -0.434 -0.405 -0.3113 0.5270 0.7908 17 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.9155 -0.0568 0.3983 Bcc 0.0039 2.055 0.733 0.686 0.2548 0.8480 -0.4648 Baa -0.0025 -1.308 -0.467 -0.436 -0.4127 0.5867 0.6967 18 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 0.7485 -0.2175 0.6265 Bcc 0.0043 2.289 0.817 0.763 0.5191 0.7800 -0.3494 Baa -0.2539 18.370 6.555 6.127 0.0007 0.9842 0.1771 19 O(17) Bbb -0.1841 13.320 4.753 4.443 0.0476 -0.1769 0.9831 Bcc 0.4379 -31.690 -11.308 -10.570 0.9989 0.0078 -0.0470 Baa -0.9254 66.961 23.893 22.336 -0.1999 -0.4279 0.8815 20 O(17) Bbb -0.9103 65.867 23.503 21.971 -0.0235 0.9015 0.4322 Bcc 1.8357 -132.828 -47.396 -44.307 0.9795 -0.0657 0.1902 Baa -0.0268 1.937 0.691 0.646 0.1891 -0.0797 0.9787 21 O(17) Bbb -0.0134 0.970 0.346 0.324 0.9777 -0.0769 -0.1952 Bcc 0.0402 -2.907 -1.037 -0.970 0.0908 0.9939 0.0634 Baa -0.0051 0.366 0.131 0.122 0.2143 0.1454 0.9659 22 O(17) Bbb 0.0009 -0.068 -0.024 -0.023 0.9646 0.1242 -0.2327 Bcc 0.0041 -0.298 -0.106 -0.099 -0.1538 0.9815 -0.1136 Baa -0.0022 -1.157 -0.413 -0.386 -0.3397 0.0125 0.9404 23 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.7770 0.5672 0.2731 Bcc 0.0039 2.104 0.751 0.702 -0.5300 0.8235 -0.2024 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.6659515846,0.4626422254,1.3097494564\H,-1.4358748608, 0.0221394182,2.2795650653\H,-1.3221800029,1.4930126748,1.2992849683\H, -2.7467765521,0.4678522598,1.1761895425\C,-1.0323839271,-0.3706597873, 0.2016315852\C,0.5259587165,-0.2554624562,0.2730247823\H,0.8055615335, -0.3397186107,1.3312500567\C,1.0488235098,1.0405098388,-0.300965796\H, -0.0638267207,1.4792952252,-0.9190903957\H,1.7008120125,0.8724417161,- 1.1532547006\C,1.5177256399,2.103714213,0.6499913508\H,2.4355634021,1. 7788374863,1.150011641\H,1.7367417254,3.0333695988,0.1272418595\H,0.78 03614247,2.3145583993,1.4247522316\C,-1.5074629083,-1.8130801203,0.274 2786147\H,-1.1853170502,-2.3756492567,-0.5976473659\H,-1.1054589382,-2 .2939317361,1.1652279485\H,-2.594940567,-1.8318182225,0.3284922994\O,- 1.4377525184,0.0769108622,-1.0903943594\O,-1.2058565527,1.439316742,-1 .208723974\O,1.0465202802,-1.3750066789,-0.4243871852\O,2.461011059,-1 .368213488,-0.2395234377\H,2.5817748794,-2.1740503032,0.2722808123\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-537.1361559\S2=0.758227\S2-1=0.\S 2A=0.750038\RMSD=6.728e-09\RMSF=4.863e-07\Dipole=0.6036495,-0.3887032, 1.4703882\Quadrupole=-0.3380321,2.5816726,-2.2436405,1.1718146,-0.9667 59,-0.9559456\PG=C01 [X(C6H13O4)]\\@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 7 days 22 hours 56 minutes 41.5 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 06:44:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=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: "23-mhp-avtz-16ooh-15-ts56.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.6659515846,0.4626422254,1.3097494564 H,0,-1.4358748608,0.0221394182,2.2795650653 H,0,-1.3221800029,1.4930126748,1.2992849683 H,0,-2.7467765521,0.4678522598,1.1761895425 C,0,-1.0323839271,-0.3706597873,0.2016315852 C,0,0.5259587165,-0.2554624562,0.2730247823 H,0,0.8055615335,-0.3397186107,1.3312500567 C,0,1.0488235098,1.0405098388,-0.300965796 H,0,-0.0638267207,1.4792952252,-0.9190903957 H,0,1.7008120125,0.8724417161,-1.1532547006 C,0,1.5177256399,2.103714213,0.6499913508 H,0,2.4355634021,1.7788374863,1.150011641 H,0,1.7367417254,3.0333695988,0.1272418595 H,0,0.7803614247,2.3145583993,1.4247522316 C,0,-1.5074629083,-1.8130801203,0.2742786147 H,0,-1.1853170502,-2.3756492567,-0.5976473659 H,0,-1.1054589382,-2.2939317361,1.1652279485 H,0,-2.594940567,-1.8318182225,0.3284922994 O,0,-1.4377525184,0.0769108622,-1.0903943594 O,0,-1.2058565527,1.439316742,-1.208723974 O,0,1.0465202802,-1.3750066789,-0.4243871852 O,0,2.461011059,-1.368213488,-0.2395234377 H,0,2.5817748794,-2.1740503032,0.2722808123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5244 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5642 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5204 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4262 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5108 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.418 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5015 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1789 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0865 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3871 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4265 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.977 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6999 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7681 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9605 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.3331 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.023 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.9149 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.7331 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.6458 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.2709 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.5419 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.6081 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9828 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.9935 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 106.5669 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.1168 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.6633 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 111.3064 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 111.9095 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.3508 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 114.776 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 109.9394 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.3049 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 112.0753 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.7032 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.4538 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.1878 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.1145 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.0326 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.3139 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5651 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.0943 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.676 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.7559 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.0386 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 107.2483 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 100.9168 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.6545 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 56.9662 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 173.0923 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.7593 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.3799 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -65.4939 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.3803 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -61.999 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 54.1271 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 43.4852 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -77.8639 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 159.5853 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -80.2432 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 158.4078 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 35.857 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 165.2196 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 43.8706 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -78.6802 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 171.1676 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.5625 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 50.709 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -65.5619 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 54.708 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 173.9795 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 50.7538 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 171.0237 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -69.7048 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 52.6988 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.9508 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 172.5024 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -118.3111 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 104.7795 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 122.1287 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) -14.7807 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 1.5545 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -135.3549 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -173.5265 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -58.5574 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 62.8683 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 68.7455 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -172.0007 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -50.689 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -66.9824 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 52.2714 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 173.5831 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) 53.886 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 114.5428 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 -1.665952 0.462642 1.309749 2 1 0 -1.435875 0.022139 2.279565 3 1 0 -1.322180 1.493013 1.299285 4 1 0 -2.746777 0.467852 1.176190 5 6 0 -1.032384 -0.370660 0.201632 6 6 0 0.525959 -0.255462 0.273025 7 1 0 0.805562 -0.339719 1.331250 8 6 0 1.048824 1.040510 -0.300966 9 1 0 -0.063827 1.479295 -0.919090 10 1 0 1.700812 0.872442 -1.153255 11 6 0 1.517726 2.103714 0.649991 12 1 0 2.435563 1.778837 1.150012 13 1 0 1.736742 3.033370 0.127242 14 1 0 0.780361 2.314558 1.424752 15 6 0 -1.507463 -1.813080 0.274279 16 1 0 -1.185317 -2.375649 -0.597647 17 1 0 -1.105459 -2.293932 1.165228 18 1 0 -2.594941 -1.831818 0.328492 19 8 0 -1.437753 0.076911 -1.090394 20 8 0 -1.205857 1.439317 -1.208724 21 8 0 1.046520 -1.375007 -0.424387 22 8 0 2.461011 -1.368213 -0.239523 23 1 0 2.581775 -2.174050 0.272281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089734 0.000000 3 H 1.086256 1.771255 0.000000 4 H 1.089058 1.770469 1.759427 0.000000 5 C 1.524377 2.152883 2.182224 2.142897 0.000000 6 C 2.528822 2.819939 2.743354 3.471266 1.564225 7 H 2.598581 2.460545 2.808418 3.646275 2.157554 8 C 3.209102 3.724237 2.896070 4.112968 2.564260 9 H 2.927134 3.773224 2.550457 3.551258 2.369906 10 H 4.191589 4.727163 3.941895 5.036968 3.294143 11 C 3.642005 3.963864 2.976508 4.597707 3.581426 12 H 4.310489 4.398854 3.771553 5.345654 4.188845 13 H 4.425527 4.874987 3.619860 5.271063 4.388736 14 H 3.070385 3.301150 2.260832 3.989086 3.463014 15 C 2.505241 2.719252 3.466297 2.748089 1.520380 16 H 3.453270 3.753734 4.310873 3.697317 2.163843 17 H 2.816689 2.591352 3.795509 3.212708 2.152402 18 H 2.662787 2.930406 3.690103 2.455632 2.143049 19 O 2.441629 3.370405 2.780156 2.646466 1.426175 20 O 2.740126 3.772196 2.511279 3.000998 2.301132 21 O 3.706978 3.927551 4.099673 4.510773 2.392165 22 O 4.773269 4.844028 4.986690 5.700564 3.659719 23 H 5.106042 4.999395 5.453710 6.015826 4.039722 6 7 8 9 10 6 C 0.000000 7 H 1.097778 0.000000 8 C 1.510760 2.151357 0.000000 9 H 2.185948 3.021370 1.346329 0.000000 10 H 2.164884 2.905782 1.086155 1.880706 0.000000 11 C 2.586778 2.634702 1.501530 2.313704 2.191175 12 H 2.924735 2.679185 2.138577 3.258506 2.581947 13 H 3.507658 3.700602 2.151298 2.598462 2.512085 14 H 2.827756 2.656043 2.161799 2.627530 3.094035 15 C 2.561441 2.939058 3.874078 3.787869 4.420736 16 H 2.860372 3.439369 4.092621 4.027613 4.380472 17 H 2.759150 2.738341 4.231921 4.434707 4.824566 18 H 3.496854 3.846466 4.682254 4.350457 5.287919 19 O 2.413617 3.327221 2.781147 1.970710 3.238427 20 O 2.840254 3.696246 2.463058 1.178863 2.961950 21 O 1.418008 2.052351 2.418669 3.102361 2.451606 22 O 2.290272 2.503127 2.792847 3.865866 2.536404 23 H 2.812003 2.764258 3.607208 4.665352 3.476976 11 12 13 14 15 11 C 0.000000 12 H 1.094528 0.000000 13 H 1.088804 1.763026 0.000000 14 H 1.090145 1.761299 1.764904 0.000000 15 C 4.963286 5.405205 5.833914 4.857482 0.000000 16 H 5.378451 5.781423 6.190426 5.472846 1.086516 17 H 5.146441 5.396899 6.126635 4.986166 1.089319 18 H 5.701386 6.246415 6.517210 5.457737 1.088989 19 O 3.983933 4.787332 4.505630 4.031508 2.332222 20 O 3.363651 4.351879 3.603428 3.412669 3.587248 21 O 3.671215 3.788787 4.496052 4.135583 2.683817 22 O 3.706117 3.440259 4.475826 4.376895 4.026249 23 H 4.424267 4.051803 5.277532 4.972011 4.105139 16 17 18 19 20 16 H 0.000000 17 H 1.766574 0.000000 18 H 1.772153 1.769811 0.000000 19 O 2.514274 3.289247 2.644914 0.000000 20 O 3.863651 4.425254 3.872068 1.387057 0.000000 21 O 2.452020 2.828836 3.746430 2.953513 3.689011 22 O 3.799854 3.943347 5.108837 4.244140 4.718845 23 H 3.871485 3.795711 5.188320 4.804197 5.440216 21 22 23 21 O 0.000000 22 O 1.426536 0.000000 23 H 1.865697 0.962237 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686926 0.470542 1.295821 2 1 0 -1.463451 0.052792 2.277180 3 1 0 -1.357083 1.505158 1.268882 4 1 0 -2.765904 0.458106 1.148508 5 6 0 -1.027808 -0.375947 0.212887 6 6 0 0.527771 -0.237772 0.301663 7 1 0 0.794778 -0.296923 1.364831 8 6 0 1.040357 1.053553 -0.291744 9 1 0 -0.070064 1.464411 -0.932652 10 1 0 1.705542 0.877482 -1.132137 11 6 0 1.482423 2.141993 0.643385 12 1 0 2.398045 1.839945 1.161453 13 1 0 1.695529 3.063929 0.104763 14 1 0 0.732299 2.358091 1.404326 15 6 0 -1.484140 -1.823062 0.308660 16 1 0 -1.143124 -2.398478 -0.547566 17 1 0 -1.087199 -2.280348 1.214167 18 1 0 -2.571873 -1.855768 0.349467 19 8 0 -1.422472 0.039983 -1.092952 20 8 0 -1.207602 1.402825 -1.235855 21 8 0 1.072479 -1.363752 -0.366325 22 8 0 2.484237 -1.333668 -0.163741 23 1 0 2.609309 -2.127336 0.365738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041311 1.1929628 0.8781370 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7588442427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7430192969 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts56.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 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136155949 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10252998D+03 **** Warning!!: The largest beta MO coefficient is 0.10227998D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.42D+01 3.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.25D+01 4.69D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.79D-01 1.43D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.10D-02 1.25D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.03D-04 2.27D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.74D-06 1.98D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 5.10D-08 1.61D-05. 53 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 5.82D-10 1.23D-06. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 5.78D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.02D-14 1.39D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.50D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 72 vectors. Isotropic polarizability for W= 0.000000 100.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32294 -19.32089 -19.31657 -19.30360 -10.36526 Alpha occ. eigenvalues -- -10.35762 -10.31022 -10.29152 -10.28441 -10.28326 Alpha occ. eigenvalues -- -1.25074 -1.24298 -1.03739 -0.99385 -0.90959 Alpha occ. eigenvalues -- -0.86809 -0.80159 -0.79015 -0.71470 -0.68811 Alpha occ. eigenvalues -- -0.63447 -0.60218 -0.59104 -0.58531 -0.56498 Alpha occ. eigenvalues -- -0.54605 -0.52989 -0.51891 -0.49788 -0.49090 Alpha occ. eigenvalues -- -0.48438 -0.47852 -0.47230 -0.46101 -0.44585 Alpha occ. eigenvalues -- -0.42902 -0.41761 -0.40359 -0.36747 -0.34573 Alpha occ. eigenvalues -- -0.29978 Alpha virt. eigenvalues -- 0.02382 0.03335 0.03524 0.04151 0.04981 Alpha virt. eigenvalues -- 0.05347 0.05459 0.05917 0.06346 0.07336 Alpha virt. eigenvalues -- 0.07662 0.08273 0.08505 0.09523 0.10006 Alpha virt. eigenvalues -- 0.10730 0.11345 0.11560 0.11952 0.12344 Alpha virt. eigenvalues -- 0.12563 0.12699 0.13017 0.14151 0.14483 Alpha virt. eigenvalues -- 0.14640 0.14871 0.15293 0.15478 0.15998 Alpha virt. eigenvalues -- 0.16582 0.16800 0.17495 0.17634 0.17754 Alpha virt. eigenvalues -- 0.18620 0.19008 0.20005 0.20201 0.20502 Alpha virt. eigenvalues -- 0.21552 0.21680 0.22529 0.22801 0.23370 Alpha virt. eigenvalues -- 0.23813 0.24668 0.24940 0.25294 0.26076 Alpha virt. eigenvalues -- 0.26319 0.26607 0.27192 0.27238 0.27726 Alpha virt. eigenvalues -- 0.27973 0.28336 0.28947 0.29365 0.30042 Alpha virt. eigenvalues -- 0.30659 0.31436 0.31644 0.32518 0.32844 Alpha virt. eigenvalues -- 0.33112 0.33486 0.33880 0.34128 0.34831 Alpha virt. eigenvalues -- 0.35035 0.36108 0.36238 0.36648 0.36983 Alpha virt. eigenvalues -- 0.37191 0.37894 0.38032 0.38310 0.39166 Alpha virt. eigenvalues -- 0.39373 0.40225 0.40713 0.40830 0.41171 Alpha virt. eigenvalues -- 0.41342 0.41727 0.42044 0.42189 0.43190 Alpha virt. eigenvalues -- 0.43499 0.43769 0.44188 0.45037 0.45182 Alpha virt. eigenvalues -- 0.45799 0.45956 0.46829 0.47131 0.47591 Alpha virt. eigenvalues -- 0.47749 0.48280 0.48665 0.48869 0.49337 Alpha virt. eigenvalues -- 0.49755 0.50676 0.51498 0.51716 0.52494 Alpha virt. eigenvalues -- 0.52914 0.53050 0.53420 0.53795 0.54312 Alpha virt. eigenvalues -- 0.55085 0.55289 0.55812 0.56290 0.57239 Alpha virt. eigenvalues -- 0.57532 0.58315 0.58842 0.59539 0.59724 Alpha virt. eigenvalues -- 0.60286 0.60477 0.61140 0.62127 0.62597 Alpha virt. eigenvalues -- 0.62892 0.63372 0.64062 0.64606 0.65002 Alpha virt. eigenvalues -- 0.65508 0.66531 0.66750 0.67447 0.68074 Alpha virt. eigenvalues -- 0.68455 0.69426 0.69683 0.71049 0.71775 Alpha virt. eigenvalues -- 0.72010 0.72785 0.73225 0.73836 0.75100 Alpha virt. eigenvalues -- 0.76136 0.76608 0.77060 0.77432 0.77933 Alpha virt. eigenvalues -- 0.78796 0.78932 0.79418 0.80644 0.81243 Alpha virt. eigenvalues -- 0.81622 0.82297 0.82619 0.83216 0.83749 Alpha virt. eigenvalues -- 0.84767 0.85379 0.85893 0.86431 0.87014 Alpha virt. eigenvalues -- 0.87648 0.87952 0.88687 0.88931 0.89625 Alpha virt. eigenvalues -- 0.90650 0.90874 0.91153 0.91536 0.92112 Alpha virt. eigenvalues -- 0.92837 0.93281 0.94199 0.94344 0.94869 Alpha virt. eigenvalues -- 0.95343 0.96131 0.96844 0.97343 0.97722 Alpha virt. eigenvalues -- 0.98297 0.98425 0.99235 0.99691 1.00458 Alpha virt. eigenvalues -- 1.00971 1.01216 1.01507 1.02772 1.03425 Alpha virt. eigenvalues -- 1.03487 1.04954 1.05780 1.05875 1.06228 Alpha virt. eigenvalues -- 1.07193 1.08090 1.08289 1.08706 1.09417 Alpha virt. eigenvalues -- 1.10009 1.10417 1.10793 1.11407 1.12450 Alpha virt. eigenvalues -- 1.12879 1.13690 1.14796 1.14979 1.15586 Alpha virt. eigenvalues -- 1.16175 1.16975 1.17334 1.17395 1.18872 Alpha virt. eigenvalues -- 1.19502 1.19708 1.21005 1.21347 1.21822 Alpha virt. eigenvalues -- 1.22472 1.23207 1.24462 1.25317 1.25800 Alpha virt. eigenvalues -- 1.26490 1.26770 1.27132 1.27967 1.29765 Alpha virt. eigenvalues -- 1.30234 1.30989 1.31334 1.32597 1.32854 Alpha virt. eigenvalues -- 1.33603 1.34562 1.34780 1.35763 1.36219 Alpha virt. eigenvalues -- 1.37231 1.38025 1.38563 1.39485 1.39841 Alpha virt. eigenvalues -- 1.40749 1.41194 1.41358 1.42850 1.43492 Alpha virt. eigenvalues -- 1.44003 1.45349 1.45819 1.46769 1.47389 Alpha virt. eigenvalues -- 1.47927 1.48247 1.48961 1.49418 1.50013 Alpha virt. eigenvalues -- 1.50557 1.51144 1.51815 1.52486 1.53117 Alpha virt. eigenvalues -- 1.54789 1.55663 1.55947 1.56268 1.56685 Alpha virt. eigenvalues -- 1.57181 1.58302 1.59177 1.59880 1.59997 Alpha virt. eigenvalues -- 1.61119 1.61460 1.62335 1.62895 1.63249 Alpha virt. eigenvalues -- 1.64016 1.64896 1.65010 1.65471 1.65728 Alpha virt. eigenvalues -- 1.66236 1.67235 1.67827 1.68001 1.69109 Alpha virt. eigenvalues -- 1.69813 1.70757 1.71784 1.72179 1.72497 Alpha virt. eigenvalues -- 1.73127 1.74195 1.74307 1.75437 1.76333 Alpha virt. eigenvalues -- 1.76651 1.77187 1.78526 1.78667 1.79248 Alpha virt. eigenvalues -- 1.80168 1.80525 1.81435 1.82412 1.83101 Alpha virt. eigenvalues -- 1.83310 1.83605 1.84844 1.86701 1.87245 Alpha virt. eigenvalues -- 1.87839 1.88775 1.89568 1.90675 1.91633 Alpha virt. eigenvalues -- 1.92677 1.93310 1.94635 1.95528 1.96064 Alpha virt. eigenvalues -- 1.96489 1.97964 1.98994 1.99814 2.00320 Alpha virt. eigenvalues -- 2.00450 2.01264 2.02547 2.03033 2.04635 Alpha virt. eigenvalues -- 2.05082 2.06881 2.07896 2.08721 2.09906 Alpha virt. eigenvalues -- 2.09949 2.11490 2.12011 2.12461 2.13259 Alpha virt. eigenvalues -- 2.13656 2.15268 2.15947 2.17044 2.17280 Alpha virt. eigenvalues -- 2.17931 2.18286 2.19441 2.21051 2.21848 Alpha virt. eigenvalues -- 2.23105 2.24986 2.25665 2.26096 2.26742 Alpha virt. eigenvalues -- 2.26999 2.28513 2.29763 2.31105 2.31455 Alpha virt. eigenvalues -- 2.33207 2.34985 2.35201 2.36513 2.36857 Alpha virt. eigenvalues -- 2.37710 2.38801 2.39586 2.41968 2.42292 Alpha virt. eigenvalues -- 2.43909 2.45156 2.45686 2.46972 2.47652 Alpha virt. eigenvalues -- 2.48784 2.49314 2.50831 2.54132 2.56115 Alpha virt. eigenvalues -- 2.56617 2.57110 2.59777 2.60671 2.62689 Alpha virt. eigenvalues -- 2.63561 2.65504 2.65990 2.68271 2.68387 Alpha virt. eigenvalues -- 2.71852 2.72615 2.73866 2.76011 2.76493 Alpha virt. eigenvalues -- 2.77610 2.79201 2.80720 2.80953 2.82907 Alpha virt. eigenvalues -- 2.85360 2.86278 2.88808 2.91759 2.93123 Alpha virt. eigenvalues -- 2.95829 2.96337 2.97607 2.98490 3.00955 Alpha virt. eigenvalues -- 3.01850 3.03597 3.06135 3.07298 3.08681 Alpha virt. eigenvalues -- 3.10881 3.12252 3.15464 3.16265 3.18218 Alpha virt. eigenvalues -- 3.19174 3.20287 3.24303 3.24887 3.26590 Alpha virt. eigenvalues -- 3.27558 3.29418 3.30309 3.31788 3.33456 Alpha virt. eigenvalues -- 3.35918 3.36702 3.37939 3.38101 3.40490 Alpha virt. eigenvalues -- 3.41562 3.43413 3.44903 3.45877 3.46356 Alpha virt. eigenvalues -- 3.46585 3.48444 3.48649 3.50109 3.50480 Alpha virt. eigenvalues -- 3.51535 3.53505 3.54178 3.55130 3.57103 Alpha virt. eigenvalues -- 3.57720 3.58115 3.59916 3.59989 3.60926 Alpha virt. eigenvalues -- 3.61414 3.62949 3.63889 3.64057 3.66433 Alpha virt. eigenvalues -- 3.67295 3.68679 3.69728 3.71105 3.71733 Alpha virt. eigenvalues -- 3.72957 3.73247 3.74142 3.76586 3.77089 Alpha virt. eigenvalues -- 3.78486 3.78816 3.79613 3.80216 3.81426 Alpha virt. eigenvalues -- 3.83310 3.83500 3.85156 3.85782 3.86813 Alpha virt. eigenvalues -- 3.87935 3.90095 3.91396 3.92733 3.94006 Alpha virt. eigenvalues -- 3.94324 3.95621 3.96914 3.97648 3.98548 Alpha virt. eigenvalues -- 3.98716 3.99335 4.00893 4.02096 4.04170 Alpha virt. eigenvalues -- 4.05386 4.06864 4.07766 4.07904 4.08937 Alpha virt. eigenvalues -- 4.10942 4.11847 4.12320 4.13996 4.14662 Alpha virt. eigenvalues -- 4.15684 4.17527 4.19057 4.20221 4.20998 Alpha virt. eigenvalues -- 4.21186 4.22647 4.23647 4.24191 4.25081 Alpha virt. eigenvalues -- 4.26502 4.27678 4.28313 4.29835 4.32746 Alpha virt. eigenvalues -- 4.33615 4.34814 4.35683 4.37172 4.38780 Alpha virt. eigenvalues -- 4.39503 4.40645 4.42398 4.44631 4.45807 Alpha virt. eigenvalues -- 4.46994 4.48744 4.51073 4.51778 4.51895 Alpha virt. eigenvalues -- 4.53119 4.55878 4.57207 4.57579 4.58562 Alpha virt. eigenvalues -- 4.58897 4.60022 4.62122 4.64314 4.65526 Alpha virt. eigenvalues -- 4.66040 4.66789 4.69051 4.70422 4.71288 Alpha virt. eigenvalues -- 4.73100 4.73570 4.74306 4.75984 4.76106 Alpha virt. eigenvalues -- 4.78727 4.80271 4.81181 4.83005 4.84642 Alpha virt. eigenvalues -- 4.88654 4.90011 4.90844 4.92007 4.92675 Alpha virt. eigenvalues -- 4.94914 4.96995 4.98287 4.99905 5.00655 Alpha virt. eigenvalues -- 5.01714 5.02421 5.03949 5.05547 5.05889 Alpha virt. eigenvalues -- 5.06817 5.08760 5.09655 5.12084 5.12547 Alpha virt. eigenvalues -- 5.13728 5.14696 5.15645 5.16931 5.17674 Alpha virt. eigenvalues -- 5.20107 5.20882 5.22101 5.23345 5.24765 Alpha virt. eigenvalues -- 5.25866 5.27659 5.28018 5.30194 5.31465 Alpha virt. eigenvalues -- 5.33250 5.34628 5.36895 5.37131 5.38737 Alpha virt. eigenvalues -- 5.41237 5.41936 5.45382 5.47466 5.49566 Alpha virt. eigenvalues -- 5.51832 5.53309 5.53989 5.55532 5.56122 Alpha virt. eigenvalues -- 5.60894 5.61373 5.64206 5.66006 5.68176 Alpha virt. eigenvalues -- 5.69864 5.72326 5.77791 5.79124 5.84549 Alpha virt. eigenvalues -- 5.85392 5.87692 5.88104 5.88702 5.92635 Alpha virt. eigenvalues -- 5.95524 5.97077 6.00818 6.01332 6.02165 Alpha virt. eigenvalues -- 6.08584 6.10085 6.12787 6.15351 6.17762 Alpha virt. eigenvalues -- 6.21592 6.27154 6.31563 6.34505 6.38053 Alpha virt. eigenvalues -- 6.40386 6.44288 6.48517 6.50334 6.53390 Alpha virt. eigenvalues -- 6.55804 6.58612 6.58702 6.59947 6.62690 Alpha virt. eigenvalues -- 6.64565 6.67380 6.69567 6.70115 6.73617 Alpha virt. eigenvalues -- 6.74443 6.76428 6.78353 6.80666 6.84223 Alpha virt. eigenvalues -- 6.86036 6.91487 6.94092 6.96907 6.97867 Alpha virt. eigenvalues -- 6.99788 7.05948 7.08644 7.09122 7.11177 Alpha virt. eigenvalues -- 7.12919 7.14280 7.16419 7.18761 7.20597 Alpha virt. eigenvalues -- 7.25516 7.27447 7.31076 7.39578 7.43861 Alpha virt. eigenvalues -- 7.49037 7.52889 7.59650 7.63209 7.65737 Alpha virt. eigenvalues -- 7.76803 7.86900 7.90743 8.04331 8.11978 Alpha virt. eigenvalues -- 8.26233 8.39356 8.51769 14.57321 15.27266 Alpha virt. eigenvalues -- 15.80946 16.04673 17.32551 17.81803 18.26239 Alpha virt. eigenvalues -- 18.63212 19.13377 19.68170 Beta occ. eigenvalues -- -19.32278 -19.32087 -19.31462 -19.29292 -10.36483 Beta occ. eigenvalues -- -10.35775 -10.30276 -10.29171 -10.28441 -10.28327 Beta occ. eigenvalues -- -1.24899 -1.23151 -1.03542 -0.97826 -0.89914 Beta occ. eigenvalues -- -0.86052 -0.80098 -0.78777 -0.70272 -0.67837 Beta occ. eigenvalues -- -0.63204 -0.59724 -0.58290 -0.58042 -0.55871 Beta occ. eigenvalues -- -0.53466 -0.52349 -0.50801 -0.49348 -0.48611 Beta occ. eigenvalues -- -0.48195 -0.47597 -0.46803 -0.45424 -0.44033 Beta occ. eigenvalues -- -0.41962 -0.40252 -0.39509 -0.36420 -0.32953 Beta virt. eigenvalues -- -0.03887 0.02479 0.03436 0.03565 0.04237 Beta virt. eigenvalues -- 0.05054 0.05483 0.05524 0.05950 0.06519 Beta virt. eigenvalues -- 0.07438 0.07691 0.08376 0.08563 0.09592 Beta virt. eigenvalues -- 0.10072 0.10785 0.11416 0.11634 0.12011 Beta virt. eigenvalues -- 0.12394 0.12680 0.12883 0.13114 0.14225 Beta virt. eigenvalues -- 0.14604 0.14705 0.15045 0.15366 0.15648 Beta virt. eigenvalues -- 0.16201 0.16638 0.16861 0.17584 0.17732 Beta virt. eigenvalues -- 0.17790 0.18752 0.19118 0.20165 0.20321 Beta virt. eigenvalues -- 0.20635 0.21666 0.21866 0.22646 0.22902 Beta virt. eigenvalues -- 0.23584 0.23965 0.24807 0.25070 0.25360 Beta virt. eigenvalues -- 0.26261 0.26556 0.26715 0.27292 0.27368 Beta virt. eigenvalues -- 0.27892 0.28305 0.28409 0.29012 0.29459 Beta virt. eigenvalues -- 0.30190 0.30834 0.31481 0.31803 0.32654 Beta virt. eigenvalues -- 0.33076 0.33227 0.33576 0.33960 0.34192 Beta virt. eigenvalues -- 0.34978 0.35136 0.36158 0.36366 0.36807 Beta virt. eigenvalues -- 0.37030 0.37292 0.38040 0.38255 0.38423 Beta virt. eigenvalues -- 0.39303 0.39481 0.40374 0.40797 0.41161 Beta virt. eigenvalues -- 0.41363 0.41542 0.41838 0.42158 0.42428 Beta virt. eigenvalues -- 0.43345 0.43561 0.43944 0.44283 0.45253 Beta virt. eigenvalues -- 0.45260 0.45910 0.45988 0.46997 0.47174 Beta virt. eigenvalues -- 0.47688 0.47987 0.48434 0.48772 0.48980 Beta virt. eigenvalues -- 0.49473 0.49795 0.50893 0.51589 0.51793 Beta virt. eigenvalues -- 0.52596 0.53095 0.53171 0.53480 0.53907 Beta virt. eigenvalues -- 0.54419 0.55172 0.55481 0.55903 0.56407 Beta virt. eigenvalues -- 0.57355 0.57880 0.58435 0.58955 0.59653 Beta virt. eigenvalues -- 0.59888 0.60335 0.60672 0.61203 0.62250 Beta virt. eigenvalues -- 0.62629 0.62978 0.63472 0.64225 0.64719 Beta virt. eigenvalues -- 0.65088 0.65610 0.66610 0.66857 0.67552 Beta virt. eigenvalues -- 0.68168 0.68511 0.69547 0.69739 0.71139 Beta virt. eigenvalues -- 0.71830 0.72110 0.72845 0.73268 0.73868 Beta virt. eigenvalues -- 0.75183 0.76258 0.76667 0.77096 0.77507 Beta virt. eigenvalues -- 0.78109 0.78849 0.79059 0.79454 0.80717 Beta virt. eigenvalues -- 0.81346 0.81690 0.82343 0.82712 0.83265 Beta virt. eigenvalues -- 0.83807 0.84825 0.85432 0.85966 0.86564 Beta virt. eigenvalues -- 0.87056 0.87689 0.88013 0.88753 0.89000 Beta virt. eigenvalues -- 0.89751 0.90728 0.91028 0.91201 0.91628 Beta virt. eigenvalues -- 0.92166 0.92885 0.93374 0.94338 0.94444 Beta virt. eigenvalues -- 0.94933 0.95462 0.96224 0.96914 0.97436 Beta virt. eigenvalues -- 0.97776 0.98432 0.98552 0.99370 0.99784 Beta virt. eigenvalues -- 1.00574 1.01029 1.01345 1.01618 1.02888 Beta virt. eigenvalues -- 1.03475 1.03688 1.05013 1.05828 1.05924 Beta virt. eigenvalues -- 1.06300 1.07273 1.08173 1.08488 1.08792 Beta virt. eigenvalues -- 1.09481 1.10111 1.10527 1.10873 1.11454 Beta virt. eigenvalues -- 1.12546 1.12928 1.13774 1.14909 1.15031 Beta virt. eigenvalues -- 1.15712 1.16225 1.17071 1.17390 1.17516 Beta virt. eigenvalues -- 1.18986 1.19609 1.19765 1.21054 1.21412 Beta virt. eigenvalues -- 1.21853 1.22585 1.23324 1.24573 1.25396 Beta virt. eigenvalues -- 1.25927 1.26515 1.26819 1.27230 1.27998 Beta virt. eigenvalues -- 1.29788 1.30317 1.31030 1.31374 1.32636 Beta virt. eigenvalues -- 1.32911 1.33649 1.34652 1.34836 1.35809 Beta virt. eigenvalues -- 1.36295 1.37261 1.38130 1.38656 1.39549 Beta virt. eigenvalues -- 1.39900 1.40797 1.41298 1.41378 1.42938 Beta virt. eigenvalues -- 1.43576 1.44122 1.45373 1.45929 1.46860 Beta virt. eigenvalues -- 1.47489 1.48031 1.48290 1.49025 1.49601 Beta virt. eigenvalues -- 1.50197 1.50726 1.51227 1.51854 1.52602 Beta virt. eigenvalues -- 1.53260 1.54877 1.55842 1.56054 1.56402 Beta virt. eigenvalues -- 1.56786 1.57290 1.58418 1.59283 1.59976 Beta virt. eigenvalues -- 1.60106 1.61178 1.61580 1.62413 1.62992 Beta virt. eigenvalues -- 1.63342 1.64214 1.64962 1.65208 1.65591 Beta virt. eigenvalues -- 1.65883 1.66326 1.67366 1.67963 1.68212 Beta virt. eigenvalues -- 1.69219 1.69916 1.70852 1.71872 1.72307 Beta virt. eigenvalues -- 1.72628 1.73245 1.74307 1.74439 1.75537 Beta virt. eigenvalues -- 1.76408 1.76753 1.77344 1.78769 1.78814 Beta virt. eigenvalues -- 1.79422 1.80489 1.80657 1.81547 1.82537 Beta virt. eigenvalues -- 1.83242 1.83390 1.83703 1.84983 1.86825 Beta virt. eigenvalues -- 1.87399 1.87982 1.88942 1.89705 1.90837 Beta virt. eigenvalues -- 1.91805 1.92775 1.93394 1.94712 1.95677 Beta virt. eigenvalues -- 1.96253 1.96556 1.98169 1.99204 1.99934 Beta virt. eigenvalues -- 2.00521 2.00590 2.01556 2.02626 2.03154 Beta virt. eigenvalues -- 2.04749 2.05164 2.07068 2.08060 2.08935 Beta virt. eigenvalues -- 2.09990 2.10088 2.11674 2.12108 2.12586 Beta virt. eigenvalues -- 2.13367 2.13762 2.15351 2.16001 2.17176 Beta virt. eigenvalues -- 2.17395 2.18205 2.18485 2.19867 2.21229 Beta virt. eigenvalues -- 2.21995 2.23392 2.25115 2.25979 2.26286 Beta virt. eigenvalues -- 2.26893 2.27257 2.28672 2.29919 2.31342 Beta virt. eigenvalues -- 2.31708 2.33333 2.35162 2.35320 2.36756 Beta virt. eigenvalues -- 2.37015 2.37942 2.39003 2.39891 2.42156 Beta virt. eigenvalues -- 2.42590 2.44121 2.45405 2.45876 2.47107 Beta virt. eigenvalues -- 2.47945 2.48923 2.49510 2.51027 2.54302 Beta virt. eigenvalues -- 2.56341 2.56757 2.57255 2.59981 2.60928 Beta virt. eigenvalues -- 2.63085 2.63870 2.66140 2.66262 2.68439 Beta virt. eigenvalues -- 2.68571 2.72158 2.72761 2.74009 2.76174 Beta virt. eigenvalues -- 2.76711 2.77853 2.79387 2.80952 2.81176 Beta virt. eigenvalues -- 2.83178 2.85552 2.86458 2.89082 2.92084 Beta virt. eigenvalues -- 2.93559 2.96100 2.96641 2.97782 2.98761 Beta virt. eigenvalues -- 3.01418 3.02023 3.03739 3.06655 3.07714 Beta virt. eigenvalues -- 3.08982 3.11056 3.12504 3.15627 3.16368 Beta virt. eigenvalues -- 3.18420 3.19424 3.20383 3.24659 3.25237 Beta virt. eigenvalues -- 3.26816 3.27664 3.29675 3.30495 3.31940 Beta virt. eigenvalues -- 3.33761 3.36084 3.36862 3.38211 3.38285 Beta virt. eigenvalues -- 3.40864 3.41907 3.43714 3.45084 3.46231 Beta virt. eigenvalues -- 3.46652 3.46895 3.48737 3.48876 3.50271 Beta virt. eigenvalues -- 3.50631 3.51688 3.53654 3.54361 3.55300 Beta virt. eigenvalues -- 3.57218 3.57977 3.58412 3.60140 3.60274 Beta virt. eigenvalues -- 3.61158 3.61652 3.63194 3.64292 3.64592 Beta virt. eigenvalues -- 3.66729 3.67607 3.68901 3.69948 3.71397 Beta virt. eigenvalues -- 3.71892 3.73129 3.73453 3.74421 3.76795 Beta virt. eigenvalues -- 3.77504 3.78746 3.79047 3.79807 3.80539 Beta virt. eigenvalues -- 3.81614 3.83638 3.83664 3.85853 3.86318 Beta virt. eigenvalues -- 3.87042 3.88102 3.90425 3.91521 3.92892 Beta virt. eigenvalues -- 3.94199 3.94580 3.95970 3.97168 3.97802 Beta virt. eigenvalues -- 3.98783 3.98798 3.99540 4.01000 4.02462 Beta virt. eigenvalues -- 4.04265 4.05558 4.07062 4.07863 4.08247 Beta virt. eigenvalues -- 4.09108 4.11078 4.12060 4.12518 4.14520 Beta virt. eigenvalues -- 4.14857 4.15926 4.17811 4.19296 4.20652 Beta virt. eigenvalues -- 4.21272 4.21351 4.23142 4.23994 4.24363 Beta virt. eigenvalues -- 4.25288 4.26690 4.28012 4.28597 4.30044 Beta virt. eigenvalues -- 4.33046 4.33847 4.35066 4.36028 4.37629 Beta virt. eigenvalues -- 4.39059 4.39831 4.40912 4.42524 4.44797 Beta virt. eigenvalues -- 4.46170 4.47222 4.48948 4.51225 4.51994 Beta virt. eigenvalues -- 4.52224 4.53387 4.56089 4.57423 4.57719 Beta virt. eigenvalues -- 4.58649 4.59033 4.60435 4.62254 4.64632 Beta virt. eigenvalues -- 4.65800 4.66188 4.67014 4.69296 4.70702 Beta virt. eigenvalues -- 4.71435 4.73281 4.73846 4.74512 4.76178 Beta virt. eigenvalues -- 4.76209 4.78829 4.80571 4.81386 4.83165 Beta virt. eigenvalues -- 4.84824 4.88843 4.90186 4.91151 4.92228 Beta virt. eigenvalues -- 4.92970 4.95128 4.97183 4.98602 5.00113 Beta virt. eigenvalues -- 5.01001 5.01896 5.02653 5.04162 5.05722 Beta virt. eigenvalues -- 5.06094 5.06938 5.09021 5.09811 5.12286 Beta virt. eigenvalues -- 5.12725 5.13911 5.14893 5.15884 5.17108 Beta virt. eigenvalues -- 5.17796 5.20300 5.21209 5.22274 5.23605 Beta virt. eigenvalues -- 5.25090 5.25955 5.27839 5.28187 5.30428 Beta virt. eigenvalues -- 5.31605 5.33399 5.34985 5.37194 5.37299 Beta virt. eigenvalues -- 5.38853 5.41369 5.42128 5.45572 5.47584 Beta virt. eigenvalues -- 5.49772 5.52214 5.53405 5.54218 5.55675 Beta virt. eigenvalues -- 5.56531 5.60995 5.61673 5.64518 5.66468 Beta virt. eigenvalues -- 5.68368 5.70246 5.72598 5.78223 5.79760 Beta virt. eigenvalues -- 5.84939 5.85572 5.88224 5.88270 5.89225 Beta virt. eigenvalues -- 5.92776 5.95689 5.97168 6.01025 6.01593 Beta virt. eigenvalues -- 6.02383 6.08671 6.10299 6.12940 6.15637 Beta virt. eigenvalues -- 6.17822 6.21847 6.27552 6.31906 6.34765 Beta virt. eigenvalues -- 6.38549 6.41036 6.44612 6.49169 6.50523 Beta virt. eigenvalues -- 6.53948 6.55987 6.58811 6.59054 6.60095 Beta virt. eigenvalues -- 6.63155 6.64965 6.68138 6.69811 6.70450 Beta virt. eigenvalues -- 6.73842 6.75563 6.76941 6.78650 6.81099 Beta virt. eigenvalues -- 6.84497 6.86186 6.91544 6.95801 6.97038 Beta virt. eigenvalues -- 6.98187 6.99988 7.06122 7.09172 7.10451 Beta virt. eigenvalues -- 7.11479 7.13448 7.15065 7.17436 7.19410 Beta virt. eigenvalues -- 7.21450 7.26257 7.29541 7.31247 7.39753 Beta virt. eigenvalues -- 7.45277 7.50173 7.53135 7.61130 7.63374 Beta virt. eigenvalues -- 7.67421 7.76875 7.87063 7.91677 8.06574 Beta virt. eigenvalues -- 8.13472 8.26257 8.39402 8.52278 14.58614 Beta virt. eigenvalues -- 15.27348 15.80966 16.04955 17.33040 17.81877 Beta virt. eigenvalues -- 18.26264 18.63481 19.13742 19.68186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.929296 0.381270 0.393874 0.490967 -0.835117 0.041961 2 H 0.381270 0.397341 -0.015179 0.005887 0.056450 -0.032665 3 H 0.393874 -0.015179 0.432189 -0.026617 -0.141376 -0.073690 4 H 0.490967 0.005887 -0.026617 0.457820 -0.123772 0.058944 5 C -0.835117 0.056450 -0.141376 -0.123772 7.464414 -0.962562 6 C 0.041961 -0.032665 -0.073690 0.058944 -0.962562 7.754095 7 H 0.042585 -0.011273 0.007588 -0.003988 0.067011 -0.088473 8 C -0.050509 0.011152 0.026806 -0.013157 0.125931 -0.310623 9 H -0.016567 -0.001189 -0.004386 0.000862 0.046656 -0.005687 10 H 0.015109 0.002856 0.006741 0.000304 -0.055629 -0.375111 11 C -0.012890 -0.000377 -0.022330 0.000892 -0.061049 0.116557 12 H -0.000813 0.000100 0.000258 -0.000118 -0.011999 0.018631 13 H -0.004954 -0.001219 -0.008099 0.000329 -0.008292 0.058328 14 H -0.003043 0.000324 -0.002454 0.001317 0.024809 -0.053924 15 C -0.146558 -0.022889 0.033217 -0.042153 -0.759620 -0.073799 16 H -0.003672 0.002773 0.002449 -0.005832 -0.057050 -0.075039 17 H -0.012784 -0.006242 -0.001691 0.004877 -0.064187 0.012207 18 H -0.001272 -0.008219 0.005371 -0.013826 -0.114050 -0.002226 19 O 0.148533 -0.013651 0.013176 -0.012910 -0.740119 0.111577 20 O -0.046197 0.000875 -0.003322 0.001944 -0.029969 0.095130 21 O 0.009930 -0.003688 0.004620 -0.001195 0.052720 -0.369708 22 O 0.000513 0.001662 0.000726 -0.000010 0.019352 -0.188509 23 H 0.001267 0.000410 -0.000140 0.000112 0.007817 -0.008064 7 8 9 10 11 12 1 C 0.042585 -0.050509 -0.016567 0.015109 -0.012890 -0.000813 2 H -0.011273 0.011152 -0.001189 0.002856 -0.000377 0.000100 3 H 0.007588 0.026806 -0.004386 0.006741 -0.022330 0.000258 4 H -0.003988 -0.013157 0.000862 0.000304 0.000892 -0.000118 5 C 0.067011 0.125931 0.046656 -0.055629 -0.061049 -0.011999 6 C -0.088473 -0.310623 -0.005687 -0.375111 0.116557 0.018631 7 H 0.703878 -0.120283 -0.006185 -0.005095 0.042071 -0.019662 8 C -0.120283 6.565619 0.187513 0.350553 -0.191856 0.012934 9 H -0.006185 0.187513 0.430762 -0.081170 -0.021059 0.008820 10 H -0.005095 0.350553 -0.081170 1.004281 -0.159564 -0.013798 11 C 0.042071 -0.191856 -0.021059 -0.159564 6.050717 0.401867 12 H -0.019662 0.012934 0.008820 -0.013798 0.401867 0.369936 13 H 0.005541 -0.077043 -0.010062 -0.074567 0.515563 0.016732 14 H -0.001142 0.033188 -0.005828 0.025107 0.272272 -0.014865 15 C -0.016491 -0.042426 0.004475 -0.001196 0.001860 0.002212 16 H 0.001593 0.003410 0.000691 -0.003491 0.001378 0.000019 17 H -0.006105 -0.001695 0.000362 -0.001951 -0.001108 0.000173 18 H 0.002512 -0.001085 -0.000441 0.000592 0.001614 0.000131 19 O 0.020693 0.106121 0.026375 0.023418 0.012919 -0.000442 20 O -0.020602 -0.266638 0.028808 -0.030987 0.015978 0.003581 21 O -0.036941 0.033714 0.011921 0.052188 -0.011267 0.000008 22 O 0.022784 0.053463 -0.001134 -0.025999 -0.016234 0.005786 23 H 0.017986 -0.000098 -0.000600 0.007284 -0.000588 -0.000420 13 14 15 16 17 18 1 C -0.004954 -0.003043 -0.146558 -0.003672 -0.012784 -0.001272 2 H -0.001219 0.000324 -0.022889 0.002773 -0.006242 -0.008219 3 H -0.008099 -0.002454 0.033217 0.002449 -0.001691 0.005371 4 H 0.000329 0.001317 -0.042153 -0.005832 0.004877 -0.013826 5 C -0.008292 0.024809 -0.759620 -0.057050 -0.064187 -0.114050 6 C 0.058328 -0.053924 -0.073799 -0.075039 0.012207 -0.002226 7 H 0.005541 -0.001142 -0.016491 0.001593 -0.006105 0.002512 8 C -0.077043 0.033188 -0.042426 0.003410 -0.001695 -0.001085 9 H -0.010062 -0.005828 0.004475 0.000691 0.000362 -0.000441 10 H -0.074567 0.025107 -0.001196 -0.003491 -0.001951 0.000592 11 C 0.515563 0.272272 0.001860 0.001378 -0.001108 0.001614 12 H 0.016732 -0.014865 0.002212 0.000019 0.000173 0.000131 13 H 0.446803 -0.038887 0.000815 0.000289 0.000310 -0.000200 14 H -0.038887 0.396118 -0.002123 0.000018 -0.000881 0.000493 15 C 0.000815 -0.002123 7.112072 0.443343 0.369019 0.472095 16 H 0.000289 0.000018 0.443343 0.421799 -0.023088 -0.000794 17 H 0.000310 -0.000881 0.369019 -0.023088 0.408719 -0.006091 18 H -0.000200 0.000493 0.472095 -0.000794 -0.006091 0.431026 19 O 0.002359 -0.002534 0.036850 0.027741 0.008353 0.004784 20 O -0.003715 0.005010 0.005425 -0.003590 0.000458 -0.001048 21 O -0.005865 0.004249 0.013741 -0.004174 0.025362 0.006886 22 O -0.000306 -0.000762 -0.010903 0.001742 -0.006136 -0.000448 23 H -0.000484 0.000163 -0.003125 0.000455 -0.001586 -0.000187 19 20 21 22 23 1 C 0.148533 -0.046197 0.009930 0.000513 0.001267 2 H -0.013651 0.000875 -0.003688 0.001662 0.000410 3 H 0.013176 -0.003322 0.004620 0.000726 -0.000140 4 H -0.012910 0.001944 -0.001195 -0.000010 0.000112 5 C -0.740119 -0.029969 0.052720 0.019352 0.007817 6 C 0.111577 0.095130 -0.369708 -0.188509 -0.008064 7 H 0.020693 -0.020602 -0.036941 0.022784 0.017986 8 C 0.106121 -0.266638 0.033714 0.053463 -0.000098 9 H 0.026375 0.028808 0.011921 -0.001134 -0.000600 10 H 0.023418 -0.030987 0.052188 -0.025999 0.007284 11 C 0.012919 0.015978 -0.011267 -0.016234 -0.000588 12 H -0.000442 0.003581 0.000008 0.005786 -0.000420 13 H 0.002359 -0.003715 -0.005865 -0.000306 -0.000484 14 H -0.002534 0.005010 0.004249 -0.000762 0.000163 15 C 0.036850 0.005425 0.013741 -0.010903 -0.003125 16 H 0.027741 -0.003590 -0.004174 0.001742 0.000455 17 H 0.008353 0.000458 0.025362 -0.006136 -0.001586 18 H 0.004784 -0.001048 0.006886 -0.000448 -0.000187 19 O 9.211942 -0.330055 -0.024058 -0.001342 -0.000299 20 O -0.330055 9.145469 0.018903 -0.000345 -0.000576 21 O -0.024058 0.018903 8.979156 -0.192998 0.012683 22 O -0.001342 -0.000345 -0.192998 8.477951 0.165507 23 H -0.000299 -0.000576 0.012683 0.165507 0.659436 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001919 -0.000308 -0.001473 0.000167 0.004101 0.010646 2 H -0.000308 0.002901 0.000893 -0.002288 0.005169 -0.005535 3 H -0.001473 0.000893 0.004169 -0.000351 -0.001212 -0.002889 4 H 0.000167 -0.002288 -0.000351 0.004044 -0.006931 0.004350 5 C 0.004101 0.005169 -0.001212 -0.006931 0.122856 -0.041074 6 C 0.010646 -0.005535 -0.002889 0.004350 -0.041074 0.040590 7 H -0.000094 -0.000464 0.000415 0.000006 -0.005121 0.014805 8 C -0.010336 0.005173 0.014614 -0.004940 0.035989 -0.120479 9 H -0.002485 -0.000971 -0.003513 0.000660 0.001032 -0.000119 10 H 0.002193 0.000519 0.001748 -0.000263 0.002830 -0.006471 11 C 0.001716 -0.000575 -0.001676 0.000619 -0.004370 0.016966 12 H 0.000155 -0.000077 -0.000272 0.000038 -0.000509 0.002049 13 H -0.000279 -0.000104 -0.000436 0.000007 0.001098 -0.000401 14 H 0.000313 -0.000135 -0.001942 0.000294 -0.000513 0.002081 15 C -0.004217 -0.003082 -0.001536 0.003224 -0.049818 0.028788 16 H -0.000382 -0.000123 -0.000141 0.000240 -0.007894 0.003677 17 H 0.000686 0.000093 0.000138 -0.000339 0.004762 -0.003800 18 H -0.000133 -0.000249 0.000182 0.000363 -0.005741 0.003094 19 O -0.005768 -0.000368 0.002872 0.001003 -0.006820 -0.031707 20 O 0.006533 -0.000846 -0.006471 0.000510 -0.007481 0.051620 21 O -0.000578 0.000006 0.000048 0.000200 -0.006750 -0.001288 22 O -0.000202 -0.000089 -0.000170 0.000033 -0.002686 0.005014 23 H 0.000048 0.000017 0.000020 -0.000005 0.000207 -0.000482 7 8 9 10 11 12 1 C -0.000094 -0.010336 -0.002485 0.002193 0.001716 0.000155 2 H -0.000464 0.005173 -0.000971 0.000519 -0.000575 -0.000077 3 H 0.000415 0.014614 -0.003513 0.001748 -0.001676 -0.000272 4 H 0.000006 -0.004940 0.000660 -0.000263 0.000619 0.000038 5 C -0.005121 0.035989 0.001032 0.002830 -0.004370 -0.000509 6 C 0.014805 -0.120479 -0.000119 -0.006471 0.016966 0.002049 7 H 0.015061 -0.005306 -0.000035 0.000726 0.001728 0.000547 8 C -0.005306 0.838169 -0.030385 0.076306 -0.032582 -0.004828 9 H -0.000035 -0.030385 -0.103758 0.013699 0.004419 -0.000648 10 H 0.000726 0.076306 0.013699 -0.058190 0.000022 0.001326 11 C 0.001728 -0.032582 0.004419 0.000022 0.003410 0.007886 12 H 0.000547 -0.004828 -0.000648 0.001326 0.007886 0.005026 13 H 0.000189 -0.012023 0.001736 -0.000899 0.005432 0.000772 14 H -0.001096 0.000299 0.003696 -0.002019 -0.000433 0.002777 15 C 0.000196 -0.021975 -0.000066 -0.002938 0.001480 0.000180 16 H -0.000049 -0.002388 0.000112 -0.000266 0.000206 0.000034 17 H -0.000133 0.000848 -0.000145 -0.000061 0.000106 -0.000009 18 H 0.000282 -0.001016 -0.000345 -0.000029 -0.000024 0.000000 19 O 0.000011 0.056662 -0.003574 0.005141 -0.001912 -0.000627 20 O 0.000598 -0.179545 -0.019839 -0.015919 0.009680 0.002059 21 O 0.000650 -0.000556 -0.002553 0.004509 -0.000849 -0.000326 22 O -0.002190 -0.002607 0.000345 0.000267 0.000401 0.000114 23 H 0.000205 0.000111 -0.000041 -0.000103 0.000045 -0.000047 13 14 15 16 17 18 1 C -0.000279 0.000313 -0.004217 -0.000382 0.000686 -0.000133 2 H -0.000104 -0.000135 -0.003082 -0.000123 0.000093 -0.000249 3 H -0.000436 -0.001942 -0.001536 -0.000141 0.000138 0.000182 4 H 0.000007 0.000294 0.003224 0.000240 -0.000339 0.000363 5 C 0.001098 -0.000513 -0.049818 -0.007894 0.004762 -0.005741 6 C -0.000401 0.002081 0.028788 0.003677 -0.003800 0.003094 7 H 0.000189 -0.001096 0.000196 -0.000049 -0.000133 0.000282 8 C -0.012023 0.000299 -0.021975 -0.002388 0.000848 -0.001016 9 H 0.001736 0.003696 -0.000066 0.000112 -0.000145 -0.000345 10 H -0.000899 -0.002019 -0.002938 -0.000266 -0.000061 -0.000029 11 C 0.005432 -0.000433 0.001480 0.000206 0.000106 -0.000024 12 H 0.000772 0.002777 0.000180 0.000034 -0.000009 0.000000 13 H 0.004066 0.000454 0.000196 0.000028 0.000009 0.000005 14 H 0.000454 -0.000160 0.000423 0.000019 0.000030 -0.000045 15 C 0.000196 0.000423 0.029906 0.003816 -0.002878 0.001479 16 H 0.000028 0.000019 0.003816 0.001133 0.000588 -0.000770 17 H 0.000009 0.000030 -0.002878 0.000588 -0.000912 0.000616 18 H 0.000005 -0.000045 0.001479 -0.000770 0.000616 -0.000076 19 O -0.000688 -0.000145 0.003576 -0.000069 0.000062 0.001364 20 O 0.002493 0.000341 0.012398 0.001317 -0.000100 0.000356 21 O -0.000054 0.000047 0.001585 -0.000025 0.000106 0.000042 22 O 0.000003 0.000001 0.001213 -0.000050 0.000051 0.000012 23 H -0.000010 0.000004 -0.000118 0.000028 -0.000003 -0.000008 19 20 21 22 23 1 C -0.005768 0.006533 -0.000578 -0.000202 0.000048 2 H -0.000368 -0.000846 0.000006 -0.000089 0.000017 3 H 0.002872 -0.006471 0.000048 -0.000170 0.000020 4 H 0.001003 0.000510 0.000200 0.000033 -0.000005 5 C -0.006820 -0.007481 -0.006750 -0.002686 0.000207 6 C -0.031707 0.051620 -0.001288 0.005014 -0.000482 7 H 0.000011 0.000598 0.000650 -0.002190 0.000205 8 C 0.056662 -0.179545 -0.000556 -0.002607 0.000111 9 H -0.003574 -0.019839 -0.002553 0.000345 -0.000041 10 H 0.005141 -0.015919 0.004509 0.000267 -0.000103 11 C -0.001912 0.009680 -0.000849 0.000401 0.000045 12 H -0.000627 0.002059 -0.000326 0.000114 -0.000047 13 H -0.000688 0.002493 -0.000054 0.000003 -0.000010 14 H -0.000145 0.000341 0.000047 0.000001 0.000004 15 C 0.003576 0.012398 0.001585 0.001213 -0.000118 16 H -0.000069 0.001317 -0.000025 -0.000050 0.000028 17 H 0.000062 -0.000100 0.000106 0.000051 -0.000003 18 H 0.001364 0.000356 0.000042 0.000012 -0.000008 19 O 0.104006 -0.055271 0.002603 -0.000297 0.000032 20 O -0.055271 0.585563 -0.000394 0.000571 -0.000099 21 O 0.002603 -0.000394 0.009124 0.000757 0.000182 22 O -0.000297 0.000571 0.000757 -0.000810 0.000577 23 H 0.000032 -0.000099 0.000182 0.000577 -0.000239 Mulliken charges and spin densities: 1 2 1 C -1.320930 -0.001617 2 H 0.255493 -0.000447 3 H 0.372271 0.003018 4 H 0.219322 0.000638 5 C 2.099632 0.031124 6 C 0.352653 -0.030565 7 H 0.401996 0.020931 8 C -0.434991 0.599205 9 H 0.407059 -0.142779 10 H 0.340127 0.022129 11 C -0.935368 0.011693 12 H 0.220928 0.015617 13 H 0.186625 0.001591 14 H 0.363375 0.004289 15 C -1.373840 0.001831 16 H 0.269031 -0.000959 17 H 0.303706 -0.000286 18 H 0.224382 -0.000639 19 O -0.629431 0.070087 20 O -0.584538 0.388077 21 O -0.576188 0.006486 22 O -0.304358 0.000258 23 H 0.143046 0.000320 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.473844 0.001592 5 C 2.099632 0.031124 6 C 0.754649 -0.009634 8 C -0.094865 0.621334 11 C -0.164440 0.033189 15 C -0.576721 -0.000053 19 O -0.629431 0.070087 20 O -0.177479 0.245297 21 O -0.576188 0.006486 22 O -0.161312 0.000578 APT charges: 1 1 C -0.035284 2 H 0.007432 3 H 0.009845 4 H 0.004036 5 C 0.440040 6 C 0.228118 7 H -0.025788 8 C 0.276784 9 H -0.167471 10 H -0.013189 11 C -0.019378 12 H -0.016643 13 H 0.003890 14 H 0.003732 15 C 0.018635 16 H 0.025426 17 H 0.001226 18 H -0.001171 19 O -0.424887 20 O 0.034777 21 O -0.296538 22 O -0.302413 23 H 0.248821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013971 5 C 0.440040 6 C 0.202330 8 C 0.263595 11 C -0.028398 15 C 0.044116 19 O -0.424887 20 O -0.132694 21 O -0.296538 22 O -0.053592 Electronic spatial extent (au): = 1506.6838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4991 Y= -0.8915 Z= 3.7757 Tot= 4.1591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2986 YY= -57.3741 ZZ= -63.8310 XY= 1.5136 XZ= -1.2803 YZ= -1.4140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4640 YY= 3.4605 ZZ= -2.9965 XY= 1.5136 XZ= -1.2803 YZ= -1.4140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0061 YYY= -15.5881 ZZZ= -3.4943 XYY= 17.2385 XXY= -13.2011 XXZ= 8.7688 XZZ= 7.2691 YZZ= -4.8668 YYZ= 3.4680 XYZ= -9.4707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.2950 YYYY= -679.7081 ZZZZ= -315.0938 XXXY= -45.1965 XXXZ= 18.2195 YYYX= -46.1530 YYYZ= -12.2061 ZZZX= 1.8637 ZZZY= -3.9839 XXYY= -233.7530 XXZZ= -204.7250 YYZZ= -173.2600 XXYZ= -13.6312 YYXZ= 9.4661 ZZXY= -4.8149 N-N= 6.217430192969D+02 E-N=-2.501526922042D+03 KE= 5.340473035552D+02 Exact polarizability: 115.506 5.373 99.684 4.399 -0.455 85.145 Approx polarizability: 117.703 2.069 104.524 7.631 -2.431 97.960 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42889 -0.50986 -0.47662 2 H(1) -0.00013 -0.57323 -0.20454 -0.19121 3 H(1) -0.00007 -0.30250 -0.10794 -0.10090 4 H(1) 0.00024 1.05078 0.37494 0.35050 5 C(13) 0.00120 1.35372 0.48304 0.45155 6 C(13) 0.00479 5.38591 1.92183 1.79654 7 H(1) 0.01148 51.32458 18.31388 17.12004 8 C(13) 0.07166 80.56034 28.74593 26.87204 9 H(1) -0.02313 -103.40153 -36.89624 -34.49104 10 H(1) -0.00351 -15.68596 -5.59714 -5.23227 11 C(13) -0.00748 -8.40485 -2.99906 -2.80356 12 H(1) 0.01654 73.95053 26.38739 24.66724 13 H(1) 0.00230 10.30179 3.67593 3.43631 14 H(1) 0.00339 15.13470 5.40044 5.04839 15 C(13) -0.00017 -0.19663 -0.07016 -0.06559 16 H(1) 0.00002 0.08009 0.02858 0.02671 17 H(1) -0.00018 -0.81616 -0.29122 -0.27224 18 H(1) 0.00029 1.30962 0.46731 0.43684 19 O(17) 0.02086 -12.64363 -4.51156 -4.21746 20 O(17) 0.03598 -21.81109 -7.78274 -7.27540 21 O(17) 0.00393 -2.38368 -0.85056 -0.79511 22 O(17) -0.00035 0.21338 0.07614 0.07117 23 H(1) 0.00003 0.12326 0.04398 0.04112 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001401 -0.004206 0.005607 2 Atom -0.000667 -0.002383 0.003050 3 Atom -0.000588 -0.005923 0.006511 4 Atom 0.001259 -0.003086 0.001828 5 Atom 0.042909 -0.022276 -0.020633 6 Atom 0.003589 -0.001430 -0.002159 7 Atom -0.005490 0.000387 0.005103 8 Atom 0.352347 -0.194870 -0.157477 9 Atom 0.169808 -0.104657 -0.065151 10 Atom 0.010421 -0.037607 0.027185 11 Atom 0.004863 -0.007394 0.002531 12 Atom 0.001991 -0.002332 0.000342 13 Atom -0.002026 0.008502 -0.006476 14 Atom -0.006030 -0.001476 0.007505 15 Atom -0.002074 0.004285 -0.002211 16 Atom -0.001827 0.004550 -0.002723 17 Atom -0.001291 0.002132 -0.000842 18 Atom -0.000292 0.001679 -0.001388 19 Atom 0.436534 -0.251641 -0.184893 20 Atom 1.723852 -0.901202 -0.822650 21 Atom -0.013440 0.039437 -0.025997 22 Atom 0.000736 0.003876 -0.004612 23 Atom -0.000214 0.002103 -0.001889 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000106 -0.005380 -0.000267 2 Atom 0.000548 -0.002322 -0.001579 3 Atom -0.001087 -0.004828 0.001907 4 Atom 0.001042 -0.004082 -0.001171 5 Atom 0.005573 0.020190 -0.006699 6 Atom -0.006487 0.015258 -0.013609 7 Atom -0.000301 0.000104 -0.006695 8 Atom -0.328364 0.365636 -0.172251 9 Atom -0.028986 0.119405 -0.017946 10 Atom -0.017771 -0.024999 0.002480 11 Atom 0.006695 0.017787 0.009957 12 Atom 0.001573 0.007315 0.003459 13 Atom 0.007210 0.002275 0.003572 14 Atom -0.000842 0.000084 0.008550 15 Atom 0.002555 -0.000402 -0.002964 16 Atom 0.001285 0.000308 -0.000382 17 Atom 0.001288 -0.000470 -0.002432 18 Atom 0.002630 -0.000935 -0.001921 19 Atom 0.004771 -0.029196 -0.012390 20 Atom -0.177889 0.514346 -0.028591 21 Atom 0.005037 -0.002166 0.004416 22 Atom -0.000667 -0.001184 -0.001196 23 Atom -0.002493 0.000740 -0.000958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.602 -0.215 -0.201 0.6882 0.6162 0.3830 1 C(13) Bbb -0.0040 -0.542 -0.193 -0.181 -0.5473 0.7875 -0.2835 Bcc 0.0085 1.144 0.408 0.382 -0.4763 -0.0145 0.8792 Baa -0.0028 -1.501 -0.536 -0.501 0.0602 0.9576 0.2818 2 H(1) Bbb -0.0017 -0.934 -0.333 -0.311 0.9079 -0.1699 0.3833 Bcc 0.0046 2.434 0.869 0.812 -0.4149 -0.2327 0.8796 Baa -0.0062 -3.331 -1.189 -1.111 0.0944 0.9892 -0.1122 3 H(1) Bbb -0.0030 -1.615 -0.576 -0.539 0.8891 -0.0330 0.4566 Bcc 0.0093 4.946 1.765 1.650 -0.4480 0.1429 0.8826 Baa -0.0034 -1.793 -0.640 -0.598 -0.0843 0.9842 0.1558 4 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.7363 -0.0438 0.6753 Bcc 0.0059 3.152 1.125 1.051 -0.6714 -0.1716 0.7209 Baa -0.0327 -4.389 -1.566 -1.464 -0.2456 0.6132 0.7508 5 C(13) Bbb -0.0162 -2.180 -0.778 -0.727 0.1309 0.7884 -0.6011 Bcc 0.0490 6.569 2.344 2.191 0.9605 0.0494 0.2739 Baa -0.0183 -2.457 -0.877 -0.820 -0.4039 0.4750 0.7818 6 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 0.6746 0.7319 -0.0961 Bcc 0.0239 3.212 1.146 1.071 0.6178 -0.4886 0.6161 Baa -0.0055 -2.947 -1.052 -0.983 0.9875 0.1374 0.0769 7 H(1) Bbb -0.0043 -2.307 -0.823 -0.769 -0.1565 0.8044 0.5731 Bcc 0.0098 5.254 1.875 1.753 0.0169 -0.5779 0.8159 Baa -0.3494 -46.892 -16.732 -15.642 0.0410 0.7813 0.6229 8 C(13) Bbb -0.3478 -46.675 -16.655 -15.569 -0.5730 -0.4923 0.6552 Bcc 0.6973 93.568 33.387 31.211 0.8185 -0.3838 0.4275 Baa -0.1180 -62.978 -22.472 -21.007 -0.2973 0.4704 0.8309 9 H(1) Bbb -0.1053 -56.161 -20.040 -18.733 0.2664 0.8765 -0.4009 Bcc 0.2233 119.139 42.512 39.741 0.9169 -0.1022 0.3859 Baa -0.0440 -23.453 -8.369 -7.823 0.3462 0.9339 0.0891 10 H(1) Bbb -0.0031 -1.652 -0.589 -0.551 0.7162 -0.3244 0.6179 Bcc 0.0471 25.105 8.958 8.374 -0.6060 0.1501 0.7812 Baa -0.0157 -2.106 -0.751 -0.702 -0.4698 -0.4966 0.7299 11 C(13) Bbb -0.0100 -1.340 -0.478 -0.447 -0.5724 0.8008 0.1764 Bcc 0.0257 3.446 1.230 1.149 0.6721 0.3349 0.6604 Baa -0.0068 -3.643 -1.300 -1.215 -0.5494 -0.3802 0.7440 12 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 -0.4619 0.8802 0.1088 Bcc 0.0096 5.099 1.820 1.701 0.6963 0.2839 0.6592 Baa -0.0075 -3.989 -1.423 -1.330 -0.2882 -0.0832 0.9539 13 H(1) Bbb -0.0056 -2.988 -1.066 -0.997 0.8469 -0.4871 0.2134 Bcc 0.0131 6.976 2.489 2.327 0.4469 0.8694 0.2108 Baa -0.0072 -3.821 -1.363 -1.275 0.5619 0.7133 -0.4190 14 H(1) Bbb -0.0055 -2.944 -1.050 -0.982 0.8270 -0.4724 0.3048 Bcc 0.0127 6.765 2.414 2.257 -0.0194 0.5178 0.8553 Baa -0.0037 -0.495 -0.177 -0.165 -0.5090 0.4384 0.7408 15 C(13) Bbb -0.0025 -0.338 -0.121 -0.113 0.8094 -0.0490 0.5852 Bcc 0.0062 0.833 0.297 0.278 0.2929 0.8974 -0.3299 Baa -0.0029 -1.550 -0.553 -0.517 -0.3970 0.1151 0.9106 16 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.8984 -0.1545 0.4112 Bcc 0.0048 2.568 0.916 0.856 0.1880 0.9813 -0.0421 Baa -0.0023 -1.215 -0.434 -0.405 -0.3113 0.5270 0.7908 17 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.9155 -0.0568 0.3983 Bcc 0.0039 2.055 0.733 0.686 0.2548 0.8480 -0.4648 Baa -0.0025 -1.308 -0.467 -0.436 -0.4127 0.5867 0.6967 18 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 0.7485 -0.2175 0.6265 Bcc 0.0043 2.289 0.817 0.763 0.5191 0.7800 -0.3494 Baa -0.2539 18.370 6.555 6.127 0.0007 0.9842 0.1771 19 O(17) Bbb -0.1841 13.320 4.753 4.443 0.0476 -0.1769 0.9831 Bcc 0.4379 -31.689 -11.308 -10.570 0.9989 0.0078 -0.0470 Baa -0.9254 66.961 23.893 22.336 -0.1999 -0.4279 0.8815 20 O(17) Bbb -0.9103 65.866 23.503 21.971 -0.0235 0.9014 0.4322 Bcc 1.8357 -132.827 -47.396 -44.306 0.9795 -0.0657 0.1902 Baa -0.0268 1.937 0.691 0.646 0.1891 -0.0797 0.9787 21 O(17) Bbb -0.0134 0.970 0.346 0.324 0.9778 -0.0769 -0.1952 Bcc 0.0402 -2.907 -1.037 -0.970 0.0908 0.9939 0.0634 Baa -0.0051 0.366 0.131 0.122 0.2143 0.1454 0.9659 22 O(17) Bbb 0.0009 -0.068 -0.024 -0.023 0.9646 0.1242 -0.2327 Bcc 0.0041 -0.298 -0.106 -0.099 -0.1538 0.9815 -0.1136 Baa -0.0022 -1.157 -0.413 -0.386 -0.3397 0.0125 0.9404 23 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.7770 0.5672 0.2731 Bcc 0.0039 2.104 0.751 0.702 -0.5300 0.8235 -0.2024 --------------------------------------------------------------------------------- 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 ----1841.9342 -3.4263 -0.0008 -0.0006 0.0006 6.2298 Low frequencies --- 7.3014 66.8166 109.0510 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3665926 36.2204021 54.5869555 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 -- -1841.9342 66.7995 109.0495 Red. masses -- 1.1083 3.7781 3.8499 Frc consts -- 2.2154 0.0099 0.0270 IR Inten -- 818.1892 0.6347 2.5726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.12 -0.04 0.09 -0.04 0.07 2 1 0.00 0.00 0.00 0.10 0.27 0.01 0.27 0.00 0.05 3 1 0.01 0.00 0.00 -0.07 0.14 -0.20 -0.03 -0.01 0.00 4 1 0.00 0.00 0.00 0.01 0.01 0.02 0.07 -0.16 0.22 5 6 0.00 0.00 0.01 0.02 0.02 0.04 0.04 0.01 0.00 6 6 0.01 0.00 0.00 0.02 -0.02 0.02 0.05 0.01 -0.08 7 1 -0.01 -0.01 0.00 0.05 -0.12 0.01 0.09 -0.04 -0.10 8 6 -0.05 0.02 -0.04 0.03 0.02 0.11 0.03 0.03 -0.05 9 1 0.91 -0.07 0.37 0.08 -0.07 -0.04 0.04 -0.02 -0.11 10 1 0.09 -0.05 0.08 0.17 0.07 0.21 0.14 0.06 0.03 11 6 0.01 0.00 0.01 -0.17 0.04 0.19 -0.18 0.12 -0.05 12 1 0.00 0.01 0.01 -0.20 0.10 0.28 -0.25 0.21 0.12 13 1 -0.01 0.00 0.00 -0.19 0.06 0.23 -0.16 0.09 -0.08 14 1 0.00 0.01 -0.01 -0.27 -0.04 0.11 -0.32 0.13 -0.19 15 6 0.00 0.00 0.00 0.00 0.04 0.16 0.06 0.00 -0.04 16 1 0.00 0.00 0.00 -0.01 -0.04 0.22 0.02 0.04 -0.08 17 1 0.00 0.00 0.00 -0.02 0.12 0.21 0.13 -0.03 -0.08 18 1 0.00 -0.01 0.00 -0.01 0.06 0.16 0.07 -0.01 0.03 19 8 0.01 0.03 -0.01 0.05 -0.07 0.00 -0.05 0.05 0.03 20 8 -0.04 -0.03 0.00 0.10 -0.09 -0.12 0.00 0.04 0.03 21 8 0.00 0.00 0.00 -0.04 0.02 -0.11 0.02 0.04 -0.14 22 8 0.00 0.00 0.00 -0.03 -0.05 -0.18 -0.02 -0.23 0.21 23 1 0.00 0.00 0.00 -0.03 -0.11 -0.28 -0.28 -0.38 0.03 4 5 6 A A A Frequencies -- 144.4607 176.0947 191.8307 Red. masses -- 2.4421 1.1665 2.5361 Frc consts -- 0.0300 0.0213 0.0550 IR Inten -- 2.1170 13.0190 2.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 -0.01 0.00 0.00 0.13 0.03 0.05 2 1 -0.04 0.04 -0.04 -0.03 -0.01 0.00 0.50 0.24 0.05 3 1 0.08 0.03 -0.04 0.01 -0.01 0.01 -0.08 0.09 -0.22 4 1 0.02 0.12 -0.08 -0.01 0.02 -0.02 0.08 -0.19 0.38 5 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.00 -0.02 6 6 -0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.01 -0.06 -0.06 7 1 0.02 -0.04 -0.07 0.00 -0.02 -0.01 -0.02 -0.04 -0.06 8 6 -0.06 0.07 0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.04 9 1 -0.13 0.07 0.09 -0.02 0.01 0.00 0.02 -0.05 -0.07 10 1 -0.17 0.13 -0.09 -0.02 -0.01 0.00 0.04 -0.03 -0.01 11 6 0.12 -0.07 0.09 0.05 -0.03 0.01 -0.06 -0.11 0.04 12 1 0.32 -0.10 -0.28 -0.24 -0.29 0.37 -0.07 -0.14 0.03 13 1 -0.14 0.07 0.22 0.57 -0.18 -0.04 -0.07 -0.06 0.12 14 1 0.35 -0.32 0.39 -0.13 0.35 -0.27 -0.08 -0.20 0.04 15 6 0.03 0.00 0.08 0.01 -0.01 0.03 -0.11 0.03 -0.02 16 1 -0.03 -0.04 0.08 -0.01 -0.01 0.02 -0.01 -0.03 0.07 17 1 0.11 0.05 0.07 0.04 0.00 0.02 -0.29 0.06 0.08 18 1 0.03 -0.02 0.16 0.01 -0.02 0.06 -0.12 0.10 -0.19 19 8 -0.01 -0.05 -0.03 -0.01 -0.02 0.00 -0.10 0.03 0.01 20 8 -0.10 -0.04 -0.03 -0.02 -0.02 -0.01 0.01 0.01 -0.06 21 8 0.02 0.08 -0.13 0.00 0.03 -0.04 0.07 -0.05 -0.01 22 8 -0.01 -0.02 0.13 -0.01 0.04 0.04 0.07 0.14 0.08 23 1 -0.13 -0.20 -0.12 0.01 -0.18 -0.30 0.17 0.05 -0.09 7 8 9 A A A Frequencies -- 193.3989 222.6507 244.0934 Red. masses -- 1.1393 1.4150 1.2543 Frc consts -- 0.0251 0.0413 0.0440 IR Inten -- 85.8267 0.5321 1.4251 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.08 0.05 -0.02 -0.01 -0.01 0.02 2 1 0.07 0.04 0.00 -0.29 -0.21 -0.04 0.12 0.06 0.02 3 1 -0.02 0.02 -0.04 0.43 -0.06 0.25 -0.11 0.03 -0.06 4 1 0.01 -0.03 0.05 0.11 0.45 -0.27 -0.02 -0.12 0.12 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.02 0.00 6 6 0.00 0.01 -0.03 0.01 -0.04 -0.02 -0.01 0.02 0.00 7 1 0.00 0.01 -0.03 0.00 -0.05 -0.02 -0.03 0.04 0.00 8 6 -0.01 0.02 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.02 9 1 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.03 -0.02 -0.05 10 1 -0.02 0.04 -0.02 0.01 0.01 0.01 0.04 -0.02 0.01 11 6 0.01 -0.03 0.04 -0.08 0.00 0.01 0.00 -0.04 0.02 12 1 -0.09 -0.15 0.15 -0.10 0.03 0.06 0.01 -0.05 0.00 13 1 0.20 -0.06 0.07 -0.07 -0.01 0.00 -0.02 -0.01 0.07 14 1 -0.04 0.06 -0.04 -0.12 0.01 -0.04 0.00 -0.09 0.04 15 6 0.02 0.00 0.02 -0.08 0.02 0.02 0.06 -0.01 -0.01 16 1 0.02 -0.01 0.03 -0.33 0.05 -0.11 -0.33 0.17 -0.29 17 1 0.03 0.02 0.02 0.11 -0.07 -0.11 0.53 -0.16 -0.30 18 1 0.02 -0.02 0.03 -0.07 0.10 0.28 0.08 -0.07 0.51 19 8 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.00 20 8 -0.03 0.00 -0.01 -0.02 0.00 0.03 0.03 0.00 -0.06 21 8 0.01 0.01 -0.03 0.05 -0.03 -0.02 -0.03 -0.01 0.04 22 8 0.00 -0.04 -0.02 0.05 0.03 0.01 -0.03 0.03 0.00 23 1 -0.11 0.48 0.78 0.06 0.07 0.08 0.02 0.01 -0.03 10 11 12 A A A Frequencies -- 271.9057 293.8043 307.6702 Red. masses -- 3.4372 3.1586 2.1608 Frc consts -- 0.1497 0.1606 0.1205 IR Inten -- 6.0809 1.4826 2.0768 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.13 -0.16 -0.05 0.00 -0.07 0.03 -0.10 2 1 0.09 -0.18 0.08 -0.41 -0.18 0.00 0.18 0.33 -0.03 3 1 0.15 -0.10 0.20 -0.09 -0.06 0.19 -0.35 0.11 -0.40 4 1 0.04 0.02 0.21 -0.12 0.04 -0.25 -0.09 -0.30 0.06 5 6 -0.03 -0.04 0.05 -0.04 0.01 0.01 -0.01 -0.04 -0.01 6 6 -0.04 -0.01 0.06 -0.03 -0.03 -0.06 0.00 -0.06 0.02 7 1 -0.02 -0.14 0.05 -0.01 -0.10 -0.07 0.00 -0.13 0.01 8 6 0.01 0.01 0.12 0.11 -0.10 -0.05 0.00 -0.04 0.05 9 1 0.07 -0.07 0.03 0.20 -0.12 -0.12 0.01 0.01 0.10 10 1 0.01 -0.07 0.14 0.24 -0.17 0.07 -0.04 -0.06 0.02 11 6 0.11 0.13 -0.05 -0.02 -0.07 -0.05 0.02 0.04 -0.06 12 1 0.19 0.22 -0.13 0.04 0.05 -0.07 0.04 0.13 -0.05 13 1 0.04 0.04 -0.23 -0.16 -0.03 -0.03 -0.01 -0.02 -0.18 14 1 0.21 0.26 0.02 -0.04 -0.19 -0.03 0.03 0.13 -0.07 15 6 -0.15 -0.02 -0.08 0.07 -0.02 0.12 -0.10 -0.01 0.05 16 1 -0.25 0.07 -0.18 0.18 -0.11 0.23 -0.35 -0.01 -0.05 17 1 -0.17 -0.19 -0.16 0.07 0.16 0.22 0.08 -0.08 -0.06 18 1 -0.15 0.09 -0.05 0.08 -0.13 0.08 -0.10 0.06 0.31 19 8 -0.01 -0.06 0.04 -0.08 0.06 0.04 0.09 -0.01 -0.03 20 8 0.11 -0.10 -0.13 0.16 0.03 0.03 -0.01 0.02 0.15 21 8 -0.02 0.10 -0.12 0.00 0.02 -0.14 0.04 0.01 -0.08 22 8 -0.05 0.06 0.03 -0.03 0.12 0.06 0.04 0.02 0.01 23 1 -0.14 0.17 0.21 -0.05 0.17 0.14 0.00 0.05 0.07 13 14 15 A A A Frequencies -- 361.2971 372.6810 396.6660 Red. masses -- 4.6884 3.0014 3.0373 Frc consts -- 0.3606 0.2456 0.2816 IR Inten -- 1.2628 1.0057 1.2078 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.07 -0.03 -0.02 -0.18 0.10 -0.09 0.13 0.04 2 1 0.34 0.08 -0.05 0.07 -0.36 0.00 -0.22 0.25 0.12 3 1 0.38 0.01 -0.12 -0.14 -0.13 0.30 -0.12 0.13 -0.04 4 1 0.20 0.23 0.17 -0.02 -0.30 0.15 -0.07 0.09 -0.12 5 6 0.03 -0.04 -0.04 0.05 0.02 -0.01 0.05 0.04 0.16 6 6 -0.09 -0.05 0.01 0.02 0.06 -0.05 0.05 0.02 0.02 7 1 -0.08 -0.10 0.00 0.10 0.16 -0.07 0.21 0.04 -0.02 8 6 -0.03 -0.07 0.03 -0.01 0.05 -0.13 -0.01 -0.03 -0.11 9 1 0.02 0.02 0.04 -0.02 0.11 -0.07 -0.02 -0.02 -0.09 10 1 -0.03 -0.10 0.04 -0.02 0.09 -0.15 -0.01 -0.05 -0.11 11 6 -0.05 -0.02 -0.04 -0.04 -0.06 0.00 -0.06 -0.12 -0.03 12 1 -0.03 0.06 -0.03 -0.08 -0.15 0.02 -0.09 -0.18 0.00 13 1 -0.10 -0.05 -0.11 0.00 0.03 0.16 -0.03 -0.05 0.10 14 1 -0.04 0.02 -0.04 -0.09 -0.18 -0.01 -0.10 -0.22 -0.05 15 6 0.15 -0.07 -0.03 -0.11 0.07 0.10 0.00 0.05 -0.15 16 1 0.30 -0.07 0.04 -0.29 -0.09 0.14 0.06 0.32 -0.31 17 1 0.12 0.02 0.03 -0.13 0.11 0.13 -0.11 -0.27 -0.26 18 1 0.15 -0.21 -0.13 -0.12 0.27 0.20 0.00 0.10 -0.30 19 8 0.16 -0.03 -0.08 0.21 -0.02 -0.07 0.12 -0.07 0.13 20 8 0.02 0.02 0.11 0.01 0.02 -0.01 -0.02 -0.08 0.03 21 8 -0.18 -0.02 -0.02 -0.04 0.02 0.02 0.00 0.05 -0.07 22 8 -0.23 0.16 0.06 -0.05 0.03 0.02 -0.02 0.03 0.02 23 1 -0.14 0.18 0.07 -0.04 0.02 0.00 -0.07 0.04 0.05 16 17 18 A A A Frequencies -- 439.2084 536.0296 561.0326 Red. masses -- 4.3497 4.6822 3.5699 Frc consts -- 0.4944 0.7926 0.6620 IR Inten -- 5.5361 5.6585 2.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.11 -0.06 -0.02 0.03 -0.02 0.03 0.09 2 1 0.06 0.06 -0.08 -0.09 -0.13 -0.01 0.20 -0.22 -0.07 3 1 0.08 -0.02 -0.19 -0.26 0.05 0.20 -0.01 0.03 0.29 4 1 0.04 0.02 -0.08 -0.04 -0.23 -0.08 -0.05 0.04 0.35 5 6 0.01 -0.07 -0.05 0.09 0.11 -0.01 -0.10 0.11 -0.10 6 6 0.04 0.14 -0.11 0.07 -0.12 -0.11 -0.05 0.04 0.09 7 1 -0.01 0.26 -0.09 0.09 -0.24 -0.12 -0.23 -0.02 0.13 8 6 0.25 0.11 -0.12 0.13 0.00 0.08 0.11 -0.14 0.05 9 1 0.12 -0.13 -0.18 -0.08 0.00 0.12 0.03 -0.16 -0.07 10 1 0.46 0.08 0.05 0.14 0.15 0.06 0.25 -0.33 0.21 11 6 0.06 0.07 0.08 0.08 0.13 0.07 -0.01 -0.08 -0.03 12 1 0.03 0.07 0.14 0.10 0.30 0.13 0.01 0.06 0.02 13 1 0.03 0.19 0.27 0.01 0.06 -0.09 -0.10 -0.09 -0.08 14 1 -0.05 -0.16 0.03 0.04 0.22 0.01 -0.06 -0.12 -0.07 15 6 -0.10 -0.05 -0.04 0.07 0.21 -0.03 0.05 0.16 -0.03 16 1 -0.20 -0.09 -0.05 0.05 0.23 -0.05 0.11 0.17 -0.01 17 1 -0.19 -0.13 -0.04 0.02 0.14 -0.04 0.13 0.24 -0.03 18 1 -0.11 0.12 -0.05 0.07 0.27 -0.07 0.05 0.02 -0.01 19 8 -0.13 -0.10 0.02 -0.01 -0.05 0.00 -0.01 -0.08 -0.15 20 8 0.03 -0.13 0.18 -0.17 -0.06 -0.02 -0.10 -0.08 0.08 21 8 -0.07 0.04 0.08 -0.04 -0.27 -0.06 0.04 0.14 0.00 22 8 -0.07 0.03 0.00 -0.07 0.09 0.05 0.07 -0.04 -0.03 23 1 -0.05 0.01 -0.03 0.14 0.10 0.02 -0.06 -0.05 -0.01 19 20 21 A A A Frequencies -- 598.0692 646.5690 768.4341 Red. masses -- 3.8465 4.0815 1.2766 Frc consts -- 0.8106 1.0053 0.4442 IR Inten -- 6.8693 7.3518 5.4588 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.15 -0.19 0.02 -0.03 -0.05 -0.01 0.02 0.01 2 1 -0.04 -0.08 -0.13 0.06 -0.13 -0.10 0.02 -0.01 -0.01 3 1 -0.06 -0.09 -0.18 -0.09 0.01 0.09 0.00 0.02 0.05 4 1 0.14 -0.32 -0.43 0.02 -0.14 -0.04 -0.02 0.04 0.06 5 6 0.22 -0.01 -0.02 0.03 0.06 -0.07 -0.02 0.01 -0.02 6 6 0.09 0.00 0.15 -0.05 0.01 -0.06 0.10 -0.01 0.03 7 1 0.05 -0.06 0.17 -0.10 0.03 -0.05 0.07 -0.03 0.04 8 6 0.00 -0.10 0.06 -0.22 0.07 0.02 0.07 -0.03 0.00 9 1 0.00 -0.07 0.00 0.01 -0.06 0.22 -0.05 0.05 0.50 10 1 0.01 -0.21 0.10 -0.51 0.25 -0.24 -0.47 0.17 -0.46 11 6 -0.03 -0.09 -0.04 -0.04 -0.01 -0.02 0.02 -0.02 -0.01 12 1 -0.02 -0.04 -0.03 -0.03 -0.19 -0.15 -0.04 0.23 0.24 13 1 -0.06 -0.11 -0.09 0.07 -0.05 -0.05 -0.14 0.03 0.02 14 1 -0.03 -0.07 -0.05 0.10 0.12 0.08 -0.21 -0.16 -0.19 15 6 0.02 0.11 0.00 0.06 0.20 -0.03 -0.01 -0.03 0.00 16 1 -0.18 -0.02 0.02 0.03 0.19 -0.03 0.00 -0.04 0.01 17 1 -0.11 0.06 0.03 0.06 0.21 -0.03 0.01 0.00 0.00 18 1 0.01 0.43 0.03 0.06 0.24 -0.02 -0.01 -0.06 0.01 19 8 -0.09 0.03 0.10 -0.09 -0.07 0.01 -0.03 0.00 -0.02 20 8 -0.08 0.03 -0.05 0.25 -0.14 0.15 0.01 -0.01 -0.01 21 8 -0.03 0.14 0.02 0.01 -0.03 0.02 -0.01 0.02 0.00 22 8 -0.07 0.02 0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 23 1 -0.13 0.03 0.03 0.02 -0.02 -0.01 -0.03 0.01 0.01 22 23 24 A A A Frequencies -- 851.5278 887.9876 917.0876 Red. masses -- 3.5614 2.0733 2.1658 Frc consts -- 1.5215 0.9632 1.0732 IR Inten -- 18.7881 2.1790 9.8841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.12 -0.02 -0.04 -0.08 -0.04 0.05 -0.01 2 1 -0.14 0.07 0.14 0.20 -0.14 -0.17 0.09 -0.10 -0.10 3 1 -0.19 0.15 0.23 0.17 -0.10 -0.06 -0.03 0.05 0.14 4 1 -0.03 -0.05 0.01 -0.06 0.13 0.20 -0.06 0.05 0.15 5 6 0.13 -0.02 0.02 -0.11 0.02 -0.02 -0.03 0.05 -0.10 6 6 0.20 -0.04 0.10 0.12 -0.06 0.17 0.16 0.04 -0.09 7 1 0.35 -0.08 0.06 0.27 -0.16 0.13 0.14 0.09 -0.08 8 6 -0.05 0.03 0.00 -0.01 0.05 -0.07 0.00 -0.02 0.08 9 1 0.05 -0.15 -0.15 0.01 -0.07 -0.21 -0.02 -0.02 0.04 10 1 0.14 0.08 0.15 0.04 -0.03 -0.02 0.16 0.30 0.15 11 6 -0.05 0.00 -0.02 -0.01 0.07 -0.02 -0.07 -0.08 0.00 12 1 -0.02 -0.31 -0.24 -0.09 -0.29 -0.09 0.07 -0.06 -0.22 13 1 0.15 -0.02 0.02 0.18 0.23 0.33 -0.01 -0.32 -0.37 14 1 0.16 0.08 0.15 0.04 -0.13 0.08 0.17 0.30 0.12 15 6 0.02 -0.07 0.02 -0.04 0.05 -0.02 -0.04 -0.06 -0.06 16 1 -0.12 -0.06 -0.04 0.14 0.04 0.05 -0.06 -0.30 0.10 17 1 -0.17 -0.31 -0.01 0.18 0.27 0.00 0.09 0.25 0.05 18 1 0.01 0.17 -0.07 -0.02 -0.29 0.07 -0.03 -0.16 0.12 19 8 -0.13 -0.04 -0.25 0.01 0.00 0.04 0.04 0.02 0.10 20 8 0.03 0.05 0.04 0.00 -0.01 0.01 -0.01 -0.04 -0.01 21 8 0.01 -0.01 0.00 0.00 -0.04 -0.04 0.01 0.02 0.03 22 8 -0.08 0.02 0.01 -0.02 0.01 0.01 -0.05 0.01 0.00 23 1 0.00 0.03 0.01 0.03 0.03 0.02 -0.02 0.01 -0.01 25 26 27 A A A Frequencies -- 954.5766 964.1858 1001.2134 Red. masses -- 1.5332 1.7162 3.4596 Frc consts -- 0.8231 0.9400 2.0433 IR Inten -- 0.8266 1.3292 12.9867 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.11 0.04 0.11 -0.03 0.07 0.01 0.05 2 1 0.14 -0.28 -0.23 0.05 -0.33 -0.22 -0.24 0.08 0.14 3 1 -0.02 0.00 0.13 -0.34 0.25 0.51 -0.23 0.11 0.04 4 1 0.03 -0.15 0.00 0.05 -0.32 -0.05 0.12 -0.26 -0.33 5 6 -0.06 0.04 0.09 0.07 0.10 -0.08 -0.01 -0.03 0.00 6 6 0.03 0.03 -0.03 -0.06 -0.01 0.04 -0.02 -0.14 -0.08 7 1 0.16 0.08 -0.06 -0.20 -0.10 0.07 -0.18 -0.04 -0.02 8 6 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 9 1 0.00 0.01 0.05 0.01 0.01 -0.03 -0.01 -0.01 -0.07 10 1 0.05 0.11 0.03 -0.06 -0.16 -0.02 0.02 0.00 -0.02 11 6 -0.02 -0.04 0.01 0.02 0.04 -0.02 0.02 0.05 0.01 12 1 0.04 0.06 -0.04 -0.05 -0.08 0.03 0.00 0.01 0.04 13 1 -0.04 -0.14 -0.17 0.05 0.15 0.19 0.04 0.10 0.10 14 1 0.03 0.11 0.02 -0.04 -0.14 -0.02 0.00 -0.02 0.01 15 6 -0.05 0.00 0.11 -0.02 -0.12 0.01 -0.09 0.05 0.00 16 1 0.23 0.52 -0.14 -0.05 -0.14 0.00 0.26 0.22 0.02 17 1 -0.02 -0.40 -0.11 -0.05 -0.16 0.00 0.22 0.17 -0.06 18 1 -0.05 -0.29 -0.20 -0.03 -0.09 -0.02 -0.06 -0.46 0.02 19 8 -0.01 -0.01 -0.03 0.01 0.00 0.06 0.02 0.01 0.00 20 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 21 8 -0.01 0.00 0.00 -0.02 -0.01 -0.02 0.24 0.09 0.09 22 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.23 -0.02 -0.04 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.08 28 29 30 A A A Frequencies -- 1028.8339 1058.6824 1073.4865 Red. masses -- 1.9233 1.5825 6.2747 Frc consts -- 1.1995 1.0450 4.2603 IR Inten -- 1.2594 8.2539 8.6564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.06 -0.01 -0.01 0.01 0.03 -0.05 0.00 2 1 0.31 -0.17 -0.23 -0.01 0.04 0.03 -0.08 0.11 0.09 3 1 0.22 -0.08 0.06 0.02 -0.02 -0.05 0.05 -0.06 -0.15 4 1 -0.16 0.26 0.44 -0.01 0.04 0.01 0.05 0.01 -0.12 5 6 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.04 0.04 6 6 -0.04 0.03 0.00 -0.03 -0.06 -0.04 -0.05 0.16 0.07 7 1 -0.03 0.04 0.00 -0.31 -0.16 0.04 -0.21 -0.04 0.10 8 6 -0.02 -0.01 0.00 0.11 0.02 0.03 0.10 0.09 0.14 9 1 0.03 0.02 -0.02 -0.03 0.04 0.51 -0.27 0.04 0.11 10 1 -0.02 -0.09 0.01 0.12 0.26 -0.01 -0.02 0.13 0.04 11 6 0.02 0.00 0.01 -0.09 0.03 -0.08 -0.07 -0.05 -0.13 12 1 0.00 0.06 0.06 -0.11 -0.45 -0.30 -0.13 -0.38 -0.20 13 1 -0.04 0.02 0.01 0.23 0.08 0.14 0.12 0.03 0.09 14 1 -0.04 -0.03 -0.04 0.13 -0.07 0.15 0.02 -0.23 0.00 15 6 0.08 -0.02 0.04 0.02 0.01 0.03 0.01 -0.05 0.06 16 1 -0.20 -0.02 -0.08 -0.01 0.10 -0.05 -0.04 0.04 -0.03 17 1 -0.23 -0.29 0.03 -0.06 -0.12 -0.01 -0.12 -0.25 0.01 18 1 0.06 0.44 -0.08 0.02 0.10 -0.07 0.00 0.03 -0.04 19 8 0.00 -0.02 0.04 0.01 -0.06 0.03 0.04 0.36 -0.09 20 8 0.00 0.04 -0.01 0.00 0.06 -0.02 -0.05 -0.32 0.02 21 8 0.15 -0.02 0.00 -0.01 0.03 0.02 0.09 -0.11 -0.06 22 8 -0.12 -0.01 -0.02 0.01 0.00 0.00 -0.06 0.00 0.00 23 1 0.06 0.00 -0.05 -0.03 -0.01 0.00 0.15 0.02 -0.03 31 32 33 A A A Frequencies -- 1087.9952 1131.9058 1143.6233 Red. masses -- 3.5130 2.0646 2.2518 Frc consts -- 2.4501 1.5585 1.7352 IR Inten -- 21.5555 4.3095 6.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 -0.02 0.02 -0.01 0.04 0.00 0.00 2 1 -0.10 0.06 0.08 0.04 -0.05 -0.05 -0.03 -0.03 0.00 3 1 -0.08 0.03 -0.04 0.00 0.02 0.08 -0.05 0.03 0.02 4 1 0.08 -0.09 -0.18 -0.03 0.01 0.09 0.05 -0.11 -0.10 5 6 0.00 0.02 0.00 0.02 -0.03 -0.01 0.00 0.02 0.03 6 6 -0.06 0.21 0.10 -0.05 -0.16 0.07 -0.12 0.03 0.16 7 1 0.11 0.13 0.04 -0.22 -0.30 0.11 -0.03 0.19 0.14 8 6 0.02 0.16 0.10 0.03 0.20 -0.03 0.09 -0.05 -0.17 9 1 0.00 0.15 0.32 0.05 0.04 -0.29 0.00 0.00 0.14 10 1 0.18 -0.08 0.29 0.21 0.58 0.03 -0.02 0.27 -0.33 11 6 0.01 -0.12 -0.10 0.03 -0.12 -0.03 -0.08 0.00 0.13 12 1 -0.04 0.01 0.05 0.07 0.23 0.09 0.14 0.08 -0.21 13 1 -0.15 -0.09 -0.10 -0.18 -0.18 -0.23 0.08 -0.24 -0.26 14 1 -0.19 -0.27 -0.25 -0.14 -0.05 -0.22 0.22 0.49 0.27 15 6 -0.06 0.01 -0.06 0.02 0.01 0.01 0.01 -0.01 -0.03 16 1 0.09 -0.09 0.07 0.00 0.02 -0.01 -0.04 -0.12 0.03 17 1 0.16 0.27 -0.01 -0.01 -0.02 0.00 -0.01 0.08 0.03 18 1 -0.05 -0.24 0.10 0.02 0.05 -0.01 0.01 0.04 0.06 19 8 -0.03 -0.16 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.01 20 8 0.02 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.08 -0.13 -0.08 -0.02 0.03 0.02 0.05 -0.03 -0.05 22 8 -0.06 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 23 1 0.20 0.02 -0.02 -0.04 0.00 0.01 0.05 0.00 -0.01 34 35 36 A A A Frequencies -- 1170.5765 1217.4170 1232.3410 Red. masses -- 1.4212 1.8683 2.1829 Frc consts -- 1.1474 1.6314 1.9532 IR Inten -- 27.1108 3.1963 18.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 0.04 0.03 -0.05 -0.10 0.02 -0.02 2 1 0.11 -0.13 -0.14 0.03 -0.22 -0.15 0.20 0.00 -0.09 3 1 0.00 0.04 0.20 -0.04 0.05 0.10 0.18 -0.06 0.12 4 1 -0.04 -0.04 0.13 0.05 -0.21 -0.07 -0.14 0.18 0.33 5 6 0.04 -0.08 0.08 -0.08 0.00 0.17 0.24 -0.08 0.04 6 6 -0.05 -0.06 -0.01 -0.06 -0.02 -0.05 -0.06 0.04 -0.02 7 1 0.33 0.11 -0.09 0.33 0.04 -0.13 -0.24 0.07 0.03 8 6 -0.01 0.02 -0.05 0.06 -0.02 0.11 0.06 -0.02 0.05 9 1 -0.33 0.24 0.54 0.26 -0.20 -0.31 0.19 -0.12 -0.22 10 1 0.31 -0.19 0.25 -0.21 0.30 -0.18 -0.26 0.04 -0.21 11 6 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.03 0.01 -0.01 12 1 0.01 0.03 0.01 -0.07 -0.13 -0.02 -0.02 -0.10 -0.08 13 1 0.00 0.02 0.03 0.06 0.06 0.07 0.06 -0.01 0.00 14 1 -0.01 0.00 -0.02 0.02 -0.13 0.02 0.05 0.00 0.07 15 6 0.00 0.02 -0.04 0.04 -0.01 -0.08 -0.11 0.03 -0.01 16 1 0.03 -0.10 0.05 -0.11 -0.28 0.05 0.29 0.09 0.10 17 1 0.07 0.19 0.02 -0.06 0.24 0.10 0.26 0.15 -0.10 18 1 0.01 0.01 0.09 0.04 0.19 0.18 -0.08 -0.36 0.05 19 8 -0.02 0.04 -0.03 0.00 -0.01 -0.03 -0.02 0.00 -0.01 20 8 0.02 -0.04 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 21 8 -0.01 0.02 0.02 0.02 0.02 0.02 -0.01 -0.01 -0.01 22 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 23 1 -0.05 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1275.4672 1299.9815 1326.7921 Red. masses -- 3.4183 1.5384 1.2887 Frc consts -- 3.2764 1.5318 1.3366 IR Inten -- 5.3468 18.5923 10.0981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 -0.01 -0.01 -0.02 0.03 0.00 0.00 -0.01 2 1 0.23 0.15 0.03 0.00 0.10 0.08 0.01 -0.02 -0.02 3 1 0.29 -0.23 -0.34 -0.02 -0.01 -0.06 0.03 -0.01 0.01 4 1 -0.01 0.22 -0.12 -0.01 0.12 -0.03 0.00 -0.03 0.02 5 6 0.10 0.38 0.12 0.04 0.03 -0.14 0.00 0.01 0.05 6 6 -0.05 -0.08 -0.04 -0.11 -0.06 0.04 0.05 -0.01 0.01 7 1 0.04 -0.30 -0.07 0.67 0.50 -0.13 -0.46 0.54 0.18 8 6 -0.02 0.01 -0.03 0.01 -0.03 0.05 -0.07 -0.09 -0.01 9 1 -0.08 0.06 0.14 0.09 -0.03 -0.02 -0.08 -0.07 0.05 10 1 0.09 -0.01 0.06 0.05 0.32 0.01 0.26 0.49 0.14 11 6 0.01 0.00 0.00 0.01 0.01 -0.03 0.05 0.01 -0.03 12 1 0.00 0.03 0.03 -0.04 -0.02 0.05 -0.06 0.04 0.17 13 1 -0.02 0.02 0.02 0.03 0.06 0.07 -0.05 0.14 0.15 14 1 -0.01 0.01 -0.02 -0.01 -0.10 -0.01 0.01 -0.06 -0.03 15 6 -0.04 -0.09 -0.04 -0.01 -0.01 0.05 0.00 0.00 -0.02 16 1 -0.06 -0.33 0.11 0.01 0.10 -0.03 0.00 -0.05 0.02 17 1 -0.08 -0.08 0.00 0.05 -0.13 -0.05 -0.02 0.03 0.01 18 1 -0.03 -0.29 0.15 -0.01 -0.05 -0.13 0.00 -0.02 0.05 19 8 -0.03 -0.04 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 20 8 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 21 8 0.02 0.03 0.04 0.01 0.01 0.00 0.00 -0.02 -0.04 22 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 23 1 -0.10 -0.02 -0.01 -0.12 -0.01 0.00 -0.04 0.00 0.00 40 41 42 A A A Frequencies -- 1393.4806 1406.5864 1410.7205 Red. masses -- 1.2323 1.2440 1.2728 Frc consts -- 1.4099 1.4501 1.4924 IR Inten -- 10.1162 64.9702 8.2960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.03 0.04 0.04 -0.05 -0.06 2 1 0.02 0.03 0.01 0.13 -0.18 -0.09 -0.17 0.23 0.12 3 1 0.01 0.00 0.03 0.11 -0.03 -0.18 -0.19 0.04 0.23 4 1 0.00 0.00 -0.01 0.01 -0.09 -0.17 -0.02 0.19 0.25 5 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 0.02 6 6 -0.03 0.07 0.00 0.01 -0.08 -0.01 0.00 -0.03 -0.01 7 1 0.16 -0.46 -0.09 -0.07 0.39 0.04 -0.02 0.14 0.01 8 6 -0.03 -0.08 -0.02 0.02 0.05 0.02 0.00 0.00 0.00 9 1 -0.02 -0.01 0.03 0.02 0.01 -0.02 0.00 -0.03 0.00 10 1 0.15 0.35 0.04 -0.10 -0.21 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.03 0.06 0.06 12 1 -0.05 0.14 0.17 0.02 -0.04 -0.07 0.02 -0.34 -0.18 13 1 0.02 0.11 0.16 0.01 -0.05 -0.05 -0.14 -0.11 -0.29 14 1 0.12 0.05 0.07 -0.04 -0.01 -0.02 -0.26 -0.19 -0.17 15 6 -0.02 -0.01 0.01 0.02 0.05 0.00 -0.01 -0.06 0.00 16 1 0.07 0.05 0.00 -0.11 -0.18 0.10 0.09 0.16 -0.10 17 1 0.07 0.03 -0.01 -0.10 -0.19 -0.07 0.08 0.20 0.08 18 1 -0.02 0.06 -0.02 0.02 -0.19 0.00 -0.02 0.21 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.04 0.00 -0.03 0.04 -0.02 -0.01 0.02 -0.01 22 8 -0.02 -0.03 0.01 -0.02 -0.03 0.02 -0.01 -0.02 0.01 23 1 0.67 0.07 0.03 0.68 0.08 0.03 0.36 0.04 0.02 43 44 45 A A A Frequencies -- 1418.0627 1428.2671 1481.1524 Red. masses -- 1.3589 1.2361 1.0507 Frc consts -- 1.6100 1.4857 1.3582 IR Inten -- 17.0862 11.6134 3.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.05 -0.04 -0.07 0.03 0.02 0.00 2 1 -0.14 0.17 0.09 -0.31 0.26 0.14 -0.40 -0.31 -0.04 3 1 -0.09 0.01 0.15 -0.17 0.04 0.28 -0.05 0.02 -0.36 4 1 -0.01 0.08 0.18 -0.02 0.10 0.37 -0.02 -0.05 0.32 5 6 -0.01 0.04 0.01 -0.01 -0.01 0.00 0.00 0.02 0.02 6 6 0.02 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.27 0.03 0.04 -0.05 -0.02 -0.01 0.00 0.00 8 6 0.02 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.04 0.03 -0.03 0.01 0.01 -0.01 -0.01 0.02 0.01 10 1 -0.11 -0.24 -0.02 0.00 0.03 0.00 0.01 -0.01 0.01 11 6 -0.06 -0.08 -0.06 -0.01 -0.01 -0.01 0.00 0.01 0.00 12 1 0.03 0.43 0.12 0.00 0.06 0.02 -0.04 0.02 0.08 13 1 0.24 0.09 0.33 0.04 0.02 0.05 0.04 -0.05 -0.08 14 1 0.27 0.23 0.18 0.04 0.01 0.03 0.05 -0.10 0.08 15 6 -0.01 -0.06 0.00 0.03 0.10 -0.01 -0.03 0.00 0.02 16 1 0.06 0.17 -0.12 -0.16 -0.32 0.19 0.09 -0.22 0.21 17 1 0.07 0.20 0.09 -0.23 -0.36 -0.12 0.41 -0.11 -0.23 18 1 -0.02 0.20 -0.01 0.04 -0.40 0.07 -0.04 0.24 -0.26 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.14 0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1489.7875 1490.7505 1498.7986 Red. masses -- 1.0445 1.0493 1.0517 Frc consts -- 1.3659 1.3739 1.3919 IR Inten -- 3.1041 2.3339 4.6185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.02 0.00 -0.01 2 1 0.11 -0.12 -0.06 -0.02 0.08 0.03 0.13 0.18 0.04 3 1 -0.28 0.08 -0.09 0.13 -0.04 0.08 0.14 -0.05 0.20 4 1 0.02 0.30 -0.09 0.00 -0.13 0.01 0.01 -0.11 -0.10 5 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 1 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.02 0.01 8 6 -0.02 -0.02 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 9 1 0.00 -0.03 0.00 0.00 -0.07 0.02 -0.01 -0.01 -0.01 10 1 0.02 0.08 0.02 -0.02 0.01 -0.01 0.02 0.05 0.02 11 6 -0.02 -0.01 0.03 0.02 -0.05 0.01 -0.02 0.02 0.02 12 1 0.28 0.25 -0.36 0.14 -0.14 -0.30 0.13 0.23 -0.11 13 1 0.37 0.00 0.18 -0.27 0.24 0.35 0.41 -0.13 -0.08 14 1 -0.27 -0.06 -0.23 -0.19 0.49 -0.34 -0.12 -0.33 0.00 15 6 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 0.03 16 1 0.27 -0.04 0.13 -0.12 -0.12 0.05 -0.37 -0.11 -0.05 17 1 -0.02 -0.15 -0.09 0.23 0.01 -0.08 0.25 0.14 -0.02 18 1 0.00 0.14 0.22 -0.02 0.03 -0.27 -0.01 -0.09 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1500.8386 1522.0946 1599.9388 Red. masses -- 1.0593 1.0544 1.0588 Frc consts -- 1.4058 1.4392 1.5969 IR Inten -- 1.4064 12.3268 14.3507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 2 1 0.37 0.23 0.02 -0.11 0.24 0.10 0.01 0.01 0.00 3 1 -0.15 0.03 0.30 0.49 -0.14 0.18 -0.01 0.00 0.01 4 1 0.03 0.21 -0.31 -0.02 -0.50 0.05 0.00 0.00 -0.01 5 6 -0.04 -0.01 0.01 -0.02 0.02 -0.03 -0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 7 1 -0.03 0.04 0.02 0.03 0.03 0.00 -0.03 0.01 0.02 8 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 -0.05 0.02 9 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.20 0.95 -0.20 10 1 -0.02 -0.06 -0.01 0.00 0.00 0.01 -0.02 0.06 -0.03 11 6 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 12 1 -0.14 -0.09 0.19 0.05 0.06 -0.06 0.00 -0.05 -0.05 13 1 -0.15 -0.01 -0.09 0.12 -0.04 -0.03 -0.01 0.03 0.03 14 1 0.15 0.02 0.13 -0.07 -0.11 -0.03 -0.02 0.03 -0.02 15 6 -0.02 0.02 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 16 1 0.19 -0.23 0.25 0.36 -0.01 0.14 0.00 -0.01 0.00 17 1 0.29 -0.20 -0.24 -0.03 -0.19 -0.10 0.01 0.01 0.00 18 1 -0.02 0.26 -0.09 -0.01 0.22 0.27 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2998.8559 3028.6642 3066.0176 Red. masses -- 1.0831 1.0449 1.0370 Frc consts -- 5.7388 5.6469 5.7437 IR Inten -- 23.8938 19.5022 6.9437 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 0.02 -0.01 -0.03 2 1 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.11 -0.20 0.46 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.10 0.29 -0.02 4 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.24 -0.06 0.96 0.01 -0.01 0.06 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 -0.01 -0.04 0.00 0.00 0.00 12 1 -0.05 0.02 -0.02 0.71 -0.24 0.39 0.01 0.00 0.01 13 1 0.00 -0.01 0.01 0.06 0.30 -0.18 0.00 0.00 0.00 14 1 0.02 0.00 -0.02 -0.28 0.07 0.26 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.15 0.24 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.16 0.17 -0.35 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.41 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.2895 3101.0583 3133.4775 Red. masses -- 1.0369 1.0896 1.0991 Frc consts -- 5.7553 6.1738 6.3581 IR Inten -- 22.6095 13.5968 12.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 0.17 -0.40 0.01 -0.01 0.02 0.00 0.01 -0.02 3 1 -0.09 -0.26 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 4 1 0.39 0.01 0.06 -0.02 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.05 -0.01 -0.06 -0.25 0.06 0.31 11 6 0.00 0.00 0.00 0.07 -0.06 0.00 -0.03 -0.05 0.06 12 1 -0.02 0.01 -0.01 -0.41 0.13 -0.24 -0.08 0.01 -0.03 13 1 0.00 0.00 0.00 0.11 0.39 -0.24 0.14 0.64 -0.38 14 1 -0.01 0.00 0.01 -0.50 0.13 0.51 0.35 -0.10 -0.34 15 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.11 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 0.19 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.47 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.9968 3144.2511 3151.7881 Red. masses -- 1.1030 1.1024 1.0887 Frc consts -- 6.4032 6.4212 6.3722 IR Inten -- 0.4853 25.0590 9.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.05 -0.04 0.02 -0.03 0.00 0.01 0.00 2 1 0.11 -0.21 0.49 0.08 -0.16 0.36 0.01 -0.02 0.04 3 1 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 -0.02 -0.06 0.00 4 1 0.59 0.01 0.08 0.41 0.01 0.05 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.01 0.00 -0.02 0.02 -0.01 -0.02 -0.56 0.15 0.70 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.01 -0.01 0.00 0.01 0.00 -0.06 -0.25 0.14 14 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.19 0.06 0.19 15 6 0.04 -0.01 0.03 -0.06 0.02 -0.04 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 17 1 -0.15 0.17 -0.35 0.20 -0.24 0.48 0.00 0.00 0.00 18 1 -0.41 -0.01 0.02 0.56 0.02 -0.03 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3166.1139 3169.6314 3836.0433 Red. masses -- 1.1020 1.0996 1.0684 Frc consts -- 6.5087 6.5088 9.2631 IR Inten -- 8.3260 10.5137 43.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.08 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.06 0.09 -0.23 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.28 0.86 -0.03 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.31 -0.01 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 -0.02 0.01 0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.05 0.01 0.05 0.00 0.00 0.00 15 6 0.04 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 0.47 0.70 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 -0.13 0.24 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.33 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.83 0.55 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1199.856341512.822762055.19322 X 0.98752 0.15582 -0.02281 Y -0.15547 0.98771 0.01615 Z 0.02505 -0.01241 0.99961 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07219 0.05725 0.04214 Rotational constants (GHZ): 1.50413 1.19296 0.87814 1 imaginary frequencies ignored. Zero-point vibrational energy 491486.3 (Joules/Mol) 117.46804 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.11 156.90 207.85 253.36 276.00 (Kelvin) 278.26 320.34 351.20 391.21 422.72 442.67 519.83 536.20 570.71 631.92 771.23 807.20 860.49 930.27 1105.60 1225.16 1277.61 1319.48 1373.42 1387.25 1440.52 1480.26 1523.21 1544.51 1565.38 1628.56 1645.42 1684.20 1751.59 1773.06 1835.11 1870.38 1908.96 2004.91 2023.76 2029.71 2040.27 2054.96 2131.05 2143.47 2144.85 2156.43 2159.37 2189.95 2301.95 4314.68 4357.57 4411.31 4416.02 4461.73 4508.37 4516.31 4523.87 4534.71 4555.33 4560.39 5519.20 Zero-point correction= 0.187197 (Hartree/Particle) Thermal correction to Energy= 0.198904 Thermal correction to Enthalpy= 0.199848 Thermal correction to Gibbs Free Energy= 0.150038 Sum of electronic and zero-point Energies= -536.948959 Sum of electronic and thermal Energies= -536.937252 Sum of electronic and thermal Enthalpies= -536.936308 Sum of electronic and thermal Free Energies= -536.986118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.814 43.514 104.834 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.702 Vibrational 123.037 37.553 32.846 Vibration 1 0.598 1.970 4.246 Vibration 2 0.606 1.942 3.286 Vibration 3 0.616 1.909 2.744 Vibration 4 0.628 1.872 2.369 Vibration 5 0.634 1.851 2.210 Vibration 6 0.635 1.849 2.195 Vibration 7 0.648 1.807 1.937 Vibration 8 0.659 1.773 1.773 Vibration 9 0.675 1.725 1.584 Vibration 10 0.689 1.685 1.452 Vibration 11 0.698 1.659 1.375 Vibration 12 0.735 1.552 1.117 Vibration 13 0.744 1.528 1.069 Vibration 14 0.763 1.477 0.975 Vibration 15 0.799 1.385 0.829 Vibration 16 0.891 1.170 0.574 Vibration 17 0.917 1.116 0.522 Vibration 18 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.971477D-69 -69.012567 -158.907309 Total V=0 0.123596D+18 17.092004 39.355793 Vib (Bot) 0.981931D-83 -83.007919 -191.132797 Vib (Bot) 1 0.308880D+01 0.489790 1.127783 Vib (Bot) 2 0.187853D+01 0.273819 0.630491 Vib (Bot) 3 0.140583D+01 0.147933 0.340629 Vib (Bot) 4 0.114211D+01 0.057706 0.132873 Vib (Bot) 5 0.104262D+01 0.018126 0.041737 Vib (Bot) 6 0.103357D+01 0.014339 0.033017 Vib (Bot) 7 0.887412D+00 -0.051875 -0.119446 Vib (Bot) 8 0.801794D+00 -0.095937 -0.220904 Vib (Bot) 9 0.710075D+00 -0.148696 -0.342385 Vib (Bot) 10 0.649530D+00 -0.187401 -0.431507 Vib (Bot) 11 0.615425D+00 -0.210825 -0.485442 Vib (Bot) 12 0.506874D+00 -0.295100 -0.679492 Vib (Bot) 13 0.487616D+00 -0.311922 -0.718228 Vib (Bot) 14 0.450430D+00 -0.346373 -0.797552 Vib (Bot) 15 0.393845D+00 -0.404675 -0.931798 Vib (Bot) 16 0.296680D+00 -0.527712 -1.215102 Vib (Bot) 17 0.276751D+00 -0.557911 -1.284639 Vib (Bot) 18 0.250165D+00 -0.601773 -1.385633 Vib (V=0) 0.124926D+04 3.096652 7.130305 Vib (V=0) 1 0.362901D+01 0.559788 1.288959 Vib (V=0) 2 0.244394D+01 0.388090 0.893610 Vib (V=0) 3 0.199210D+01 0.299311 0.689190 Vib (V=0) 4 0.174676D+01 0.242233 0.557761 Vib (V=0) 5 0.165631D+01 0.219142 0.504593 Vib (V=0) 6 0.164816D+01 0.216998 0.499658 Vib (V=0) 7 0.151858D+01 0.181437 0.417774 Vib (V=0) 8 0.144492D+01 0.159844 0.368054 Vib (V=0) 9 0.136845D+01 0.136229 0.313679 Vib (V=0) 10 0.131969D+01 0.120471 0.277396 Vib (V=0) 11 0.129294D+01 0.111577 0.256916 Vib (V=0) 12 0.121198D+01 0.083497 0.192259 Vib (V=0) 13 0.119840D+01 0.078603 0.180991 Vib (V=0) 14 0.117297D+01 0.069287 0.159538 Vib (V=0) 15 0.113649D+01 0.055564 0.127941 Vib (V=0) 16 0.108139D+01 0.033984 0.078251 Vib (V=0) 17 0.107148D+01 0.029985 0.069042 Vib (V=0) 18 0.105909D+01 0.024933 0.057411 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.691403D+06 5.839731 13.446478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000047 -0.000000191 -0.000000161 2 1 -0.000000302 -0.000000375 -0.000000194 3 1 0.000000209 0.000000210 -0.000000341 4 1 -0.000000038 0.000000015 -0.000000334 5 6 -0.000000131 -0.000000242 -0.000000091 6 6 0.000000686 -0.000000704 -0.000001059 7 1 -0.000000242 -0.000000022 0.000000501 8 6 -0.000000275 0.000000247 0.000000099 9 1 0.000000443 0.000000146 0.000000275 10 1 0.000000017 0.000000105 0.000000192 11 6 0.000000129 -0.000000067 0.000000135 12 1 -0.000000143 -0.000000077 0.000000605 13 1 0.000000009 0.000000004 0.000000518 14 1 -0.000000073 -0.000000073 0.000000365 15 6 0.000000098 -0.000000050 -0.000000307 16 1 0.000000066 0.000000113 -0.000000341 17 1 -0.000000040 -0.000000063 -0.000000431 18 1 0.000000039 0.000000014 -0.000000456 19 8 0.000000042 0.000000199 -0.000000171 20 8 -0.000000115 -0.000000007 0.000000510 21 8 -0.000002509 0.000000820 0.000000083 22 8 0.000001686 0.000000173 0.000000135 23 1 0.000000492 -0.000000173 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002156 RMS 0.000000349 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 --- -0.17508 0.00170 0.00216 0.00281 0.00415 Eigenvalues --- 0.00471 0.01110 0.01291 0.02726 0.03263 Eigenvalues --- 0.04171 0.04398 0.04470 0.04495 0.04663 Eigenvalues --- 0.05079 0.05621 0.05770 0.06550 0.06697 Eigenvalues --- 0.07703 0.08270 0.09954 0.11928 0.12124 Eigenvalues --- 0.12446 0.12677 0.13459 0.14182 0.14418 Eigenvalues --- 0.14977 0.15289 0.15761 0.17540 0.18794 Eigenvalues --- 0.19017 0.19505 0.23590 0.25164 0.26483 Eigenvalues --- 0.27033 0.28366 0.29217 0.29752 0.31600 Eigenvalues --- 0.32086 0.33150 0.33828 0.34179 0.34219 Eigenvalues --- 0.34354 0.34511 0.34665 0.34805 0.35086 Eigenvalues --- 0.35238 0.35369 0.35675 0.43480 0.52767 Eigenvalues --- 0.57133 0.71176 1.44042 Eigenvectors required to have negative eigenvalues: R13 R20 D35 A11 A14 1 0.94372 -0.17038 -0.07164 -0.07024 -0.07009 D46 D42 A34 D44 D34 1 -0.06669 -0.05962 -0.05873 0.05751 0.04975 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R3 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R4 2.88066 0.00000 0.00000 0.00000 0.00000 2.88065 R5 2.95596 0.00000 0.00000 0.00000 0.00000 2.95596 R6 2.87310 0.00000 0.00000 0.00000 0.00000 2.87310 R7 2.69508 0.00000 0.00000 0.00000 0.00000 2.69508 R8 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R9 2.85492 0.00000 0.00000 0.00000 0.00000 2.85492 R10 2.67965 0.00000 0.00000 0.00000 0.00000 2.67964 R11 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R12 2.83748 0.00000 0.00000 0.00000 0.00000 2.83748 R13 2.22773 0.00000 0.00000 0.00000 0.00000 2.22772 R14 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R15 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R16 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R17 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R18 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R20 2.62116 0.00000 0.00000 0.00000 0.00000 2.62116 R21 2.69576 0.00000 0.00000 0.00000 0.00000 2.69577 R22 1.81836 0.00000 0.00000 0.00000 0.00000 1.81837 A1 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A2 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A3 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A4 1.88427 0.00000 0.00000 0.00000 0.00000 1.88427 A5 1.96058 0.00000 0.00000 0.00000 0.00000 1.96058 A6 1.90281 0.00000 0.00000 0.00000 0.00000 1.90281 A7 1.91838 0.00000 0.00000 -0.00001 -0.00001 1.91837 A8 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A9 1.94859 0.00000 0.00000 0.00000 0.00000 1.94858 A10 1.95950 0.00000 0.00000 0.00000 0.00000 1.95950 A11 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A12 1.82576 0.00000 0.00000 0.00000 0.00000 1.82576 A13 1.86720 0.00000 0.00000 0.00000 0.00000 1.86720 A14 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A15 1.85994 0.00000 0.00000 0.00000 0.00000 1.85995 A16 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A17 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A18 1.94266 0.00000 0.00000 0.00000 0.00000 1.94267 A19 1.95319 0.00000 0.00000 0.00000 0.00000 1.95319 A20 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A21 2.00322 0.00000 0.00000 0.00000 0.00000 2.00322 A22 1.91880 0.00000 0.00000 0.00000 0.00000 1.91880 A23 1.94264 0.00000 0.00000 0.00000 0.00000 1.94264 A24 1.95608 0.00000 0.00000 0.00000 0.00000 1.95608 A25 1.87978 0.00000 0.00000 0.00000 0.00000 1.87978 A26 1.87542 0.00000 0.00000 0.00000 0.00000 1.87542 A27 1.88823 0.00000 0.00000 0.00000 0.00000 1.88823 A28 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A29 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A30 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A31 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A32 1.90406 0.00000 0.00000 0.00000 0.00000 1.90406 A33 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A34 1.91560 0.00000 0.00000 0.00000 0.00000 1.91560 A35 1.74600 0.00000 0.00000 0.00000 0.00000 1.74600 A36 1.87184 0.00000 0.00000 0.00000 0.00000 1.87184 A37 1.76133 0.00000 0.00000 0.00001 0.00001 1.76134 D1 -1.18079 0.00000 0.00000 -0.00005 -0.00005 -1.18085 D2 0.99425 0.00000 0.00000 -0.00005 -0.00005 0.99420 D3 3.02103 0.00000 0.00000 -0.00005 -0.00005 3.02098 D4 0.93828 0.00000 0.00000 -0.00005 -0.00005 0.93822 D5 3.11332 0.00000 0.00000 -0.00005 -0.00005 3.11327 D6 -1.14308 0.00000 0.00000 -0.00005 -0.00005 -1.14313 D7 3.02606 0.00000 0.00000 -0.00005 -0.00005 3.02600 D8 -1.08209 0.00000 0.00000 -0.00005 -0.00005 -1.08214 D9 0.94470 0.00000 0.00000 -0.00005 -0.00005 0.94465 D10 0.75896 0.00000 0.00000 -0.00002 -0.00002 0.75894 D11 -1.35898 0.00000 0.00000 -0.00002 -0.00002 -1.35900 D12 2.78529 0.00000 0.00000 -0.00002 -0.00002 2.78527 D13 -1.40051 0.00000 0.00000 -0.00003 -0.00003 -1.40053 D14 2.76474 0.00000 0.00000 -0.00002 -0.00002 2.76472 D15 0.62582 0.00000 0.00000 -0.00003 -0.00003 0.62580 D16 2.88363 0.00000 0.00000 -0.00003 -0.00003 2.88360 D17 0.76569 0.00000 0.00000 -0.00002 -0.00002 0.76566 D18 -1.37323 0.00000 0.00000 -0.00003 -0.00003 -1.37326 D19 2.98744 0.00000 0.00000 -0.00001 -0.00001 2.98743 D20 -1.19664 0.00000 0.00000 -0.00001 -0.00001 -1.19665 D21 0.88504 0.00000 0.00000 -0.00001 -0.00001 0.88503 D22 -1.14427 0.00000 0.00000 -0.00001 -0.00001 -1.14429 D23 0.95483 0.00000 0.00000 -0.00001 -0.00001 0.95482 D24 3.03651 0.00000 0.00000 -0.00001 -0.00001 3.03650 D25 0.88582 0.00000 0.00000 -0.00001 -0.00001 0.88581 D26 2.98493 0.00000 0.00000 -0.00001 -0.00001 2.98492 D27 -1.21658 0.00000 0.00000 -0.00001 -0.00001 -1.21659 D28 0.91977 0.00000 0.00000 -0.00002 -0.00002 0.91975 D29 -1.18596 0.00000 0.00000 -0.00001 -0.00001 -1.18597 D30 3.01074 0.00000 0.00000 -0.00001 -0.00001 3.01072 D31 -2.06492 0.00000 0.00000 0.00004 0.00004 -2.06487 D32 1.82875 0.00000 0.00000 0.00004 0.00004 1.82879 D33 2.13155 0.00000 0.00000 0.00005 0.00005 2.13160 D34 -0.25797 0.00000 0.00000 0.00005 0.00005 -0.25792 D35 0.02713 0.00000 0.00000 0.00005 0.00005 0.02718 D36 -2.36239 0.00000 0.00000 0.00005 0.00005 -2.36234 D37 -3.02861 0.00000 0.00000 -0.00002 -0.00002 -3.02863 D38 -1.02202 0.00000 0.00000 -0.00002 -0.00002 -1.02204 D39 1.09726 0.00000 0.00000 -0.00002 -0.00002 1.09724 D40 1.19984 0.00000 0.00000 -0.00003 -0.00003 1.19981 D41 -3.00198 0.00000 0.00000 -0.00002 -0.00002 -3.00200 D42 -0.88469 0.00000 0.00000 -0.00002 -0.00002 -0.88471 D43 -1.16906 0.00000 0.00000 -0.00003 -0.00003 -1.16909 D44 0.91231 0.00000 0.00000 -0.00002 -0.00002 0.91229 D45 3.02960 0.00000 0.00000 -0.00002 -0.00002 3.02957 D46 0.94049 0.00000 0.00000 0.00001 0.00001 0.94050 D47 1.99915 0.00000 0.00000 -0.00008 -0.00008 1.99906 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-8.053130D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5244 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5642 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4262 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0978 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5108 -DE/DX = 0.0 ! ! R10 R(6,21) 1.418 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0862 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5015 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1789 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0945 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0865 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3871 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4265 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6999 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9605 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.3331 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.023 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9149 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7331 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.6458 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2709 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.5419 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.6081 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9828 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.9935 -DE/DX = 0.0 ! ! A15 A(5,6,21) 106.5669 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.1168 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.6633 -DE/DX = 0.0 ! ! A18 A(8,6,21) 111.3064 -DE/DX = 0.0 ! ! A19 A(6,8,10) 111.9095 -DE/DX = 0.0 ! ! A20 A(6,8,11) 118.3508 -DE/DX = 0.0 ! ! A21 A(10,8,11) 114.776 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.9394 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.3049 -DE/DX = 0.0 ! ! A24 A(8,11,14) 112.0753 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.7032 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4538 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.1878 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.1145 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.0326 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.3139 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5651 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.0943 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.676 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7559 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.0386 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.2483 -DE/DX = 0.0 ! ! A37 A(21,22,23) 100.9168 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.6545 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 56.9662 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 173.0923 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.7593 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.3799 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.4939 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.3803 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -61.999 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 54.1271 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 43.4852 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -77.8639 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 159.5853 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -80.2432 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 158.4078 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 35.857 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.2196 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 43.8706 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -78.6802 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.1676 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.5625 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 50.709 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -65.5619 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 54.708 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.9795 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 50.7538 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 171.0237 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.7048 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 52.6988 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.9508 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 172.5024 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -118.3111 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 104.7795 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 122.1287 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) -14.7807 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 1.5545 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -135.3549 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -173.5265 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -58.5574 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 62.8683 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 68.7455 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -172.0007 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -50.689 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -66.9824 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 52.2714 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 173.5831 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) 53.886 -DE/DX = 0.0 ! ! 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MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 4 days 23 hours 1 minutes 44.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 11:42:22 2017.