Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182262/Gau-30621.inp" -scrdir="/scratch/8182262/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30626. 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=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts02.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 -2.34242 -0.84507 -0.98681 1 -2.56987 -0.37749 -1.95139 1 -1.92748 -1.84092 -1.17423 1 -3.2764 -0.9548 -0.4261 6 -1.34696 0.01769 -0.20988 6 -0.02358 0.19876 -1.02309 1 -0.15954 1.03037 -1.7276 1 0.1566 -0.71355 -1.59708 6 1.2123 0.4665 -0.16468 1 0.65272 0.29573 1.05761 6 1.86242 1.83074 -0.21665 1 1.12248 2.60393 0.01326 1 2.68247 1.90578 0.50407 1 2.26556 2.03122 -1.21984 6 -1.97391 1.35327 0.20401 1 -2.29483 1.90535 -0.687 1 -2.8498 1.17432 0.83642 1 -1.27555 1.97725 0.76717 8 -1.03455 -0.79235 0.95221 8 -0.18825 -0.06114 1.83782 1 1.39271 -1.86529 0.77812 8 2.23813 -0.48217 -0.23795 8 1.7039 -1.82725 -0.15093 Add virtual bond connecting atoms C9 and H10 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.27D+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) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5293 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5638 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5324 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4506 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0984 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5284 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3551 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5121 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3992 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2014 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4266 calculate D2E/DX2 analytically ! ! R22 R(21,23) 0.9805 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4499 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4245 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4512 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9725 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6482 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6923 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5873 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6085 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.2593 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.4228 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.6924 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.3976 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.0043 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4491 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4212 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.3632 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.3969 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.1299 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.9342 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 98.6626 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 119.1046 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 116.4022 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.798 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 105.3399 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.1393 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 155.8218 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 109.8425 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.1877 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.7001 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.65 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.0988 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.2769 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 109.8269 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.9262 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 112.0487 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.5147 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.5657 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 107.8698 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.8073 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 99.46 calculate D2E/DX2 analytically ! ! A40 A(9,22,23) 110.8375 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.1101 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.103 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.952 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -173.8214 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.6816 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.2634 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -54.0368 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.8541 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.7991 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 66.4275 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 84.1382 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -33.3638 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -153.8353 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -41.1105 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -158.6126 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 80.9159 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -163.6691 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 78.8289 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -41.6426 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -59.6984 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 59.6263 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 179.5584 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.1958 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -175.4796 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -55.5474 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.293 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -54.9683 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 64.9638 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -175.2443 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 67.7556 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -55.8422 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 6.2272 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -111.0225 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 118.2142 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 127.8807 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 10.6309 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -120.1323 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -114.5147 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 128.2356 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -2.5276 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 15.2053 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) 140.0672 calculate D2E/DX2 analytically ! ! D42 D(22,9,10,20) -105.3394 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 55.1184 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) 175.4165 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -64.1837 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) -56.6952 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) 63.6029 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) -175.9973 calculate D2E/DX2 analytically ! ! D49 D(22,9,11,12) -170.1116 calculate D2E/DX2 analytically ! ! D50 D(22,9,11,13) -49.8135 calculate D2E/DX2 analytically ! ! D51 D(22,9,11,14) 70.5863 calculate D2E/DX2 analytically ! ! D52 D(6,9,22,23) -45.6734 calculate D2E/DX2 analytically ! ! D53 D(10,9,22,23) 62.4192 calculate D2E/DX2 analytically ! ! D54 D(11,9,22,23) 178.1575 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 7.7375 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -50.4382 calculate D2E/DX2 analytically ! ! D57 D(9,22,23,21) -68.7883 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 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 -2.342418 -0.845065 -0.986808 2 1 0 -2.569869 -0.377490 -1.951385 3 1 0 -1.927477 -1.840919 -1.174228 4 1 0 -3.276400 -0.954802 -0.426101 5 6 0 -1.346956 0.017691 -0.209884 6 6 0 -0.023577 0.198758 -1.023093 7 1 0 -0.159541 1.030373 -1.727600 8 1 0 0.156598 -0.713551 -1.597076 9 6 0 1.212298 0.466499 -0.164683 10 1 0 0.652723 0.295730 1.057608 11 6 0 1.862419 1.830735 -0.216645 12 1 0 1.122483 2.603934 0.013256 13 1 0 2.682468 1.905784 0.504070 14 1 0 2.265562 2.031222 -1.219835 15 6 0 -1.973910 1.353272 0.204013 16 1 0 -2.294826 1.905346 -0.686996 17 1 0 -2.849798 1.174320 0.836416 18 1 0 -1.275548 1.977253 0.767173 19 8 0 -1.034547 -0.792350 0.952210 20 8 0 -0.188253 -0.061138 1.837820 21 1 0 1.392711 -1.865286 0.778117 22 8 0 2.238127 -0.482170 -0.237950 23 8 0 1.703895 -1.827249 -0.150933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095796 0.000000 3 H 1.095001 1.777151 0.000000 4 H 1.094878 1.777348 1.778902 0.000000 5 C 1.529347 2.164373 2.172877 2.171462 0.000000 6 C 2.543208 2.770810 2.794273 3.502564 1.563786 7 H 2.971699 2.800328 3.417036 3.917860 2.176911 8 H 2.575811 2.769855 2.406892 3.635225 2.172485 9 C 3.877125 4.267248 4.025114 4.715596 2.598702 10 H 3.801568 4.460086 4.025394 4.382149 2.383812 11 C 5.043185 5.246976 5.362958 5.848978 3.686090 12 H 4.990116 5.136357 5.519882 5.675192 3.582816 13 H 5.919406 6.231344 6.173011 6.675049 4.506760 14 H 5.436985 5.451463 5.707638 6.345053 4.257299 15 C 2.527160 2.827799 3.479161 2.724102 1.532370 16 H 2.767113 2.624056 3.795635 3.035128 2.165487 17 H 2.767579 3.202859 3.739657 2.511792 2.165887 18 H 3.490006 3.822387 4.332723 3.744898 2.190804 19 O 2.339465 3.310617 2.533488 2.636672 1.450596 20 O 3.637787 4.486674 3.907039 3.932000 2.354124 21 H 4.255232 5.036443 3.851739 4.907109 3.468072 22 O 4.655521 5.105256 4.480521 5.537941 3.619871 23 O 4.246884 4.858857 3.772822 5.063617 3.565806 6 7 8 9 10 6 C 0.000000 7 H 1.098362 0.000000 8 H 1.092807 1.777147 0.000000 9 C 1.528378 2.154671 2.135128 0.000000 10 H 2.190000 2.992801 2.883077 1.355095 0.000000 11 C 2.621200 2.647997 3.359882 1.512117 2.333094 12 H 2.858731 2.673997 3.812061 2.146709 2.576655 13 H 3.545257 3.718025 4.201875 2.163370 2.649253 14 H 2.938841 2.672199 3.481927 2.161266 3.286325 15 C 2.577303 2.669705 3.471994 3.327796 2.957401 16 H 2.860765 2.531378 3.700858 3.826619 3.784515 17 H 3.520940 3.719191 4.303993 4.243092 3.617803 18 H 2.817007 2.892394 3.857608 3.056160 2.574898 19 O 2.430263 3.356983 2.814941 2.807216 2.010449 20 O 2.877410 3.728866 3.513271 2.499992 1.201385 21 H 3.083911 4.131942 2.914792 2.521635 2.301236 22 O 2.489060 3.202445 2.496703 1.399166 2.190229 23 O 2.801701 3.758228 2.392860 2.345877 2.659431 11 12 13 14 15 11 C 0.000000 12 H 1.094622 0.000000 13 H 1.094323 1.778163 0.000000 14 H 1.099595 1.776272 1.778031 0.000000 15 C 3.888746 3.344876 4.698634 4.523282 0.000000 16 H 4.184433 3.557580 5.117821 4.593136 1.096207 17 H 4.872864 4.301210 5.590301 5.579369 1.095051 18 H 3.291839 2.590690 3.967395 4.060859 1.092800 19 O 4.079119 4.131484 4.614863 4.856033 2.458840 20 O 3.464862 3.485638 3.726756 4.443921 2.803293 21 H 3.856261 4.542242 3.994940 4.465026 4.692851 22 O 2.343318 3.291171 2.539755 2.698516 4.615781 23 O 3.662007 4.472179 3.914354 4.042996 4.875238 16 17 18 19 20 16 H 0.000000 17 H 1.778532 0.000000 18 H 1.777275 1.768547 0.000000 19 O 3.398950 2.678868 2.786220 0.000000 20 O 3.831371 3.100482 2.546278 1.426601 0.000000 21 H 5.473769 5.219338 4.678123 2.659527 2.622474 22 O 5.142911 5.457582 4.405105 3.496153 3.220778 23 O 5.496308 5.542598 4.918764 3.128419 3.264125 21 22 23 21 H 0.000000 22 O 1.913147 0.000000 23 O 0.980518 1.449901 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 -2.342418 -0.845065 -0.986808 2 1 0 -2.569869 -0.377490 -1.951385 3 1 0 -1.927477 -1.840919 -1.174228 4 1 0 -3.276400 -0.954802 -0.426101 5 6 0 -1.346956 0.017691 -0.209884 6 6 0 -0.023577 0.198758 -1.023093 7 1 0 -0.159541 1.030373 -1.727600 8 1 0 0.156598 -0.713551 -1.597076 9 6 0 1.212298 0.466499 -0.164683 10 1 0 0.652723 0.295730 1.057608 11 6 0 1.862419 1.830735 -0.216645 12 1 0 1.122483 2.603934 0.013256 13 1 0 2.682468 1.905784 0.504070 14 1 0 2.265562 2.031222 -1.219835 15 6 0 -1.973910 1.353272 0.204013 16 1 0 -2.294826 1.905346 -0.686996 17 1 0 -2.849798 1.174320 0.836416 18 1 0 -1.275548 1.977253 0.767173 19 8 0 -1.034547 -0.792350 0.952210 20 8 0 -0.188253 -0.061138 1.837820 21 1 0 1.392711 -1.865286 0.778117 22 8 0 2.238127 -0.482170 -0.237950 23 8 0 1.703895 -1.827249 -0.150933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7690524 1.0059623 0.8954647 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 617.3005315538 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 = 617.2843456784 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.78D-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) = -537.146500511 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 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 0.12313834D+03 **** Warning!!: The largest beta MO coefficient is 0.12329987D+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= 1.84D-01 8.05D-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= 1.00D-02 2.00D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.36D-04 3.22D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.26D-06 3.44D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 9.73D-08 3.21D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.23D-09 3.72D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.52D-11 3.06D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.85D-13 2.67D-08. 25 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.44D-14 5.34D-09. 13 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.72D-15 3.60D-09. 13 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-14 6.45D-09. 7 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 3.09D-15 2.77D-09. 7 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 5.37D-15 3.49D-09. 7 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 2.46D-14 7.33D-09. 7 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 8.73D-15 3.84D-09. 7 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.40D-14 7.28D-09. 7 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 2.00D-14 7.13D-09. 7 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.29D-14 4.62D-09. 7 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.48D-14 5.41D-09. 7 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 7.44D-15 3.49D-09. 7 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 2.19D-14 6.60D-09. 7 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 9.68D-15 4.00D-09. 7 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-14 5.90D-09. 7 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D-14 5.40D-09. 6 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 5.10D-15 3.01D-09. 6 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 1.99D-14 6.29D-09. 6 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-14 5.34D-09. 6 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 5.00D-15 3.43D-09. 6 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D-14 4.09D-09. 5 vectors produced by pass 29 Test12= 8.08D-14 1.39D-09 XBig12= 3.09D-15 2.90D-09. 5 vectors produced by pass 30 Test12= 8.08D-14 1.39D-09 XBig12= 2.64D-14 6.23D-09. 5 vectors produced by pass 31 Test12= 8.08D-14 1.39D-09 XBig12= 3.50D-14 6.93D-09. 5 vectors produced by pass 32 Test12= 8.08D-14 1.39D-09 XBig12= 7.53D-15 3.67D-09. 5 vectors produced by pass 33 Test12= 8.08D-14 1.39D-09 XBig12= 4.10D-14 9.45D-09. 5 vectors produced by pass 34 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-14 7.18D-09. 5 vectors produced by pass 35 Test12= 8.08D-14 1.39D-09 XBig12= 1.45D-14 4.77D-09. 5 vectors produced by pass 36 Test12= 8.08D-14 1.39D-09 XBig12= 8.84D-15 3.55D-09. 4 vectors produced by pass 37 Test12= 8.08D-14 1.39D-09 XBig12= 8.46D-15 3.34D-09. 4 vectors produced by pass 38 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-14 5.61D-09. 3 vectors produced by pass 39 Test12= 8.08D-14 1.39D-09 XBig12= 5.24D-15 3.10D-09. 2 vectors produced by pass 40 Test12= 8.08D-14 1.39D-09 XBig12= 3.43D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 742 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 -- -19.34618 -19.32356 -19.31364 -19.30377 -10.37649 Alpha occ. eigenvalues -- -10.36650 -10.30779 -10.30512 -10.28898 -10.28550 Alpha occ. eigenvalues -- -1.24889 -1.22038 -1.04344 -0.99601 -0.90746 Alpha occ. eigenvalues -- -0.86142 -0.81312 -0.79989 -0.71283 -0.68273 Alpha occ. eigenvalues -- -0.63871 -0.59972 -0.58730 -0.56739 -0.55611 Alpha occ. eigenvalues -- -0.55051 -0.52816 -0.52069 -0.50370 -0.49649 Alpha occ. eigenvalues -- -0.48904 -0.47642 -0.46826 -0.45655 -0.45066 Alpha occ. eigenvalues -- -0.44532 -0.42645 -0.40857 -0.38764 -0.34723 Alpha occ. eigenvalues -- -0.29621 Alpha virt. eigenvalues -- 0.02607 0.03199 0.03790 0.04035 0.05010 Alpha virt. eigenvalues -- 0.05333 0.05587 0.05772 0.06264 0.07396 Alpha virt. eigenvalues -- 0.07623 0.07738 0.08284 0.08625 0.09682 Alpha virt. eigenvalues -- 0.10729 0.11083 0.11345 0.11671 0.12134 Alpha virt. eigenvalues -- 0.12333 0.12471 0.12988 0.13543 0.13802 Alpha virt. eigenvalues -- 0.14045 0.14211 0.14762 0.14895 0.15435 Alpha virt. eigenvalues -- 0.16133 0.16853 0.16885 0.17246 0.17942 Alpha virt. eigenvalues -- 0.18792 0.18858 0.19199 0.19986 0.20472 Alpha virt. eigenvalues -- 0.21454 0.21690 0.22190 0.22383 0.23156 Alpha virt. eigenvalues -- 0.23202 0.23571 0.24588 0.24952 0.25183 Alpha virt. eigenvalues -- 0.25515 0.26108 0.26695 0.26902 0.27522 Alpha virt. eigenvalues -- 0.28057 0.28367 0.28835 0.29143 0.29577 Alpha virt. eigenvalues -- 0.30389 0.30595 0.30983 0.31699 0.32034 Alpha virt. eigenvalues -- 0.32236 0.32735 0.33109 0.34087 0.34498 Alpha virt. eigenvalues -- 0.34889 0.35251 0.35735 0.36537 0.36787 Alpha virt. eigenvalues -- 0.37080 0.37527 0.37811 0.38382 0.38670 Alpha virt. eigenvalues -- 0.39645 0.39708 0.39783 0.40200 0.40325 Alpha virt. eigenvalues -- 0.40705 0.41439 0.42252 0.42320 0.42730 Alpha virt. eigenvalues -- 0.43002 0.43167 0.43758 0.44720 0.45334 Alpha virt. eigenvalues -- 0.45898 0.46179 0.46410 0.46547 0.46777 Alpha virt. eigenvalues -- 0.47615 0.48076 0.48113 0.48799 0.49118 Alpha virt. eigenvalues -- 0.49316 0.50548 0.50699 0.51329 0.51546 Alpha virt. eigenvalues -- 0.52065 0.52538 0.53009 0.53503 0.53750 Alpha virt. eigenvalues -- 0.54178 0.54592 0.54907 0.55871 0.56020 Alpha virt. eigenvalues -- 0.56669 0.56992 0.57542 0.57952 0.58917 Alpha virt. eigenvalues -- 0.59543 0.60317 0.61173 0.61541 0.61693 Alpha virt. eigenvalues -- 0.62334 0.63014 0.63147 0.63366 0.64178 Alpha virt. eigenvalues -- 0.64246 0.64916 0.66079 0.66149 0.67312 Alpha virt. eigenvalues -- 0.67570 0.68703 0.69284 0.70377 0.70994 Alpha virt. eigenvalues -- 0.71798 0.72658 0.73214 0.74589 0.75359 Alpha virt. eigenvalues -- 0.75764 0.76552 0.77126 0.77836 0.78224 Alpha virt. eigenvalues -- 0.78620 0.79320 0.79790 0.80421 0.80671 Alpha virt. eigenvalues -- 0.81116 0.81786 0.81910 0.82524 0.83667 Alpha virt. eigenvalues -- 0.84318 0.84550 0.84923 0.85690 0.86272 Alpha virt. eigenvalues -- 0.87512 0.88387 0.88548 0.88838 0.89310 Alpha virt. eigenvalues -- 0.89726 0.89967 0.90784 0.91498 0.91966 Alpha virt. eigenvalues -- 0.92642 0.93075 0.93139 0.93406 0.94395 Alpha virt. eigenvalues -- 0.95158 0.95624 0.96039 0.96758 0.97387 Alpha virt. eigenvalues -- 0.97820 0.98463 0.98918 0.99681 1.00111 Alpha virt. eigenvalues -- 1.00539 1.01119 1.01984 1.02477 1.03155 Alpha virt. eigenvalues -- 1.03576 1.03999 1.04829 1.05207 1.05710 Alpha virt. eigenvalues -- 1.06510 1.07375 1.07768 1.08599 1.09087 Alpha virt. eigenvalues -- 1.09750 1.10104 1.10941 1.11022 1.11979 Alpha virt. eigenvalues -- 1.12303 1.12811 1.13126 1.13585 1.15285 Alpha virt. eigenvalues -- 1.15502 1.16304 1.16702 1.17346 1.18280 Alpha virt. eigenvalues -- 1.18489 1.18669 1.19593 1.20186 1.20983 Alpha virt. eigenvalues -- 1.22401 1.22640 1.24059 1.24805 1.24974 Alpha virt. eigenvalues -- 1.25281 1.26120 1.27129 1.28198 1.28863 Alpha virt. eigenvalues -- 1.29671 1.30102 1.30872 1.31347 1.31660 Alpha virt. eigenvalues -- 1.33468 1.34467 1.34729 1.35184 1.35838 Alpha virt. eigenvalues -- 1.37079 1.37224 1.38168 1.38899 1.39711 Alpha virt. eigenvalues -- 1.40416 1.40796 1.41114 1.42008 1.42695 Alpha virt. eigenvalues -- 1.44459 1.45072 1.45532 1.46157 1.46721 Alpha virt. eigenvalues -- 1.47213 1.47728 1.48530 1.49080 1.49603 Alpha virt. eigenvalues -- 1.50064 1.50714 1.51825 1.52573 1.53263 Alpha virt. eigenvalues -- 1.53960 1.54773 1.55441 1.56004 1.56450 Alpha virt. eigenvalues -- 1.57030 1.57802 1.58228 1.58976 1.59369 Alpha virt. eigenvalues -- 1.59928 1.60453 1.61163 1.61348 1.62282 Alpha virt. eigenvalues -- 1.62915 1.63740 1.63831 1.64521 1.64723 Alpha virt. eigenvalues -- 1.65568 1.65876 1.66525 1.67653 1.67798 Alpha virt. eigenvalues -- 1.68660 1.68902 1.69550 1.70470 1.70961 Alpha virt. eigenvalues -- 1.72487 1.72985 1.74117 1.74188 1.75928 Alpha virt. eigenvalues -- 1.76728 1.77154 1.77693 1.78493 1.78780 Alpha virt. eigenvalues -- 1.79524 1.80279 1.80642 1.81286 1.82285 Alpha virt. eigenvalues -- 1.83170 1.83540 1.84651 1.85445 1.86210 Alpha virt. eigenvalues -- 1.87433 1.87838 1.88526 1.89155 1.90230 Alpha virt. eigenvalues -- 1.91030 1.92705 1.93673 1.94026 1.94655 Alpha virt. eigenvalues -- 1.95929 1.97039 1.97924 1.98856 1.99116 Alpha virt. eigenvalues -- 2.00359 2.01010 2.01346 2.02003 2.02500 Alpha virt. eigenvalues -- 2.03406 2.04594 2.06247 2.06325 2.06978 Alpha virt. eigenvalues -- 2.08183 2.09184 2.09616 2.10760 2.12350 Alpha virt. eigenvalues -- 2.12689 2.13680 2.13991 2.14739 2.15507 Alpha virt. eigenvalues -- 2.17467 2.18479 2.18975 2.20315 2.20483 Alpha virt. eigenvalues -- 2.21594 2.22394 2.23128 2.24105 2.25409 Alpha virt. eigenvalues -- 2.26333 2.27501 2.27764 2.29266 2.30711 Alpha virt. eigenvalues -- 2.31841 2.32499 2.33569 2.35002 2.35236 Alpha virt. eigenvalues -- 2.36550 2.37717 2.39210 2.39377 2.41159 Alpha virt. eigenvalues -- 2.43062 2.44246 2.45001 2.45840 2.46927 Alpha virt. eigenvalues -- 2.48454 2.49305 2.52033 2.52787 2.55100 Alpha virt. eigenvalues -- 2.58243 2.59445 2.60122 2.61492 2.62293 Alpha virt. eigenvalues -- 2.63124 2.65420 2.66858 2.67040 2.68566 Alpha virt. eigenvalues -- 2.70321 2.70695 2.72236 2.73559 2.74991 Alpha virt. eigenvalues -- 2.78247 2.81199 2.81748 2.82468 2.83318 Alpha virt. eigenvalues -- 2.83398 2.86434 2.86598 2.90532 2.91674 Alpha virt. eigenvalues -- 2.93011 2.94685 2.97758 2.98629 2.99463 Alpha virt. eigenvalues -- 3.01611 3.03469 3.03874 3.05922 3.07900 Alpha virt. eigenvalues -- 3.09020 3.11579 3.13145 3.15635 3.17472 Alpha virt. eigenvalues -- 3.18387 3.19943 3.22579 3.23983 3.25377 Alpha virt. eigenvalues -- 3.25536 3.28397 3.28415 3.29801 3.31909 Alpha virt. eigenvalues -- 3.33857 3.34673 3.35517 3.36429 3.38150 Alpha virt. eigenvalues -- 3.39500 3.40282 3.41287 3.43010 3.44069 Alpha virt. eigenvalues -- 3.44905 3.48081 3.48313 3.49431 3.50554 Alpha virt. eigenvalues -- 3.52716 3.52885 3.53115 3.53845 3.55370 Alpha virt. eigenvalues -- 3.56578 3.57449 3.58409 3.59096 3.59476 Alpha virt. eigenvalues -- 3.60740 3.61511 3.62521 3.64084 3.65380 Alpha virt. eigenvalues -- 3.65693 3.66665 3.67366 3.68842 3.69421 Alpha virt. eigenvalues -- 3.70717 3.72065 3.72922 3.73337 3.74692 Alpha virt. eigenvalues -- 3.76463 3.76846 3.77619 3.78997 3.79486 Alpha virt. eigenvalues -- 3.81042 3.81569 3.82992 3.84655 3.85721 Alpha virt. eigenvalues -- 3.86526 3.87686 3.88486 3.89738 3.91326 Alpha virt. eigenvalues -- 3.92230 3.93419 3.93928 3.95092 3.95461 Alpha virt. eigenvalues -- 3.97148 3.98025 3.99467 4.00550 4.01641 Alpha virt. eigenvalues -- 4.02731 4.03498 4.04627 4.05634 4.06889 Alpha virt. eigenvalues -- 4.07606 4.09170 4.10709 4.12623 4.13398 Alpha virt. eigenvalues -- 4.14691 4.15828 4.16536 4.16918 4.17531 Alpha virt. eigenvalues -- 4.20471 4.21001 4.22831 4.24208 4.25824 Alpha virt. eigenvalues -- 4.26396 4.27157 4.28728 4.30266 4.30997 Alpha virt. eigenvalues -- 4.33161 4.33835 4.34673 4.37060 4.37909 Alpha virt. eigenvalues -- 4.39985 4.41361 4.41814 4.44061 4.45197 Alpha virt. eigenvalues -- 4.46228 4.47503 4.48173 4.49631 4.51218 Alpha virt. eigenvalues -- 4.53051 4.54287 4.55471 4.56732 4.57206 Alpha virt. eigenvalues -- 4.59002 4.59803 4.61607 4.62162 4.62726 Alpha virt. eigenvalues -- 4.63316 4.65274 4.67993 4.68574 4.68600 Alpha virt. eigenvalues -- 4.69054 4.70093 4.71566 4.73354 4.74047 Alpha virt. eigenvalues -- 4.76751 4.77622 4.79155 4.82368 4.82648 Alpha virt. eigenvalues -- 4.84305 4.84912 4.86427 4.90036 4.91286 Alpha virt. eigenvalues -- 4.92324 4.92760 4.93551 4.94980 4.97139 Alpha virt. eigenvalues -- 4.97933 4.99056 5.00515 5.02125 5.04179 Alpha virt. eigenvalues -- 5.05684 5.06499 5.06896 5.08199 5.09685 Alpha virt. eigenvalues -- 5.11182 5.12804 5.12864 5.15039 5.15370 Alpha virt. eigenvalues -- 5.17678 5.19088 5.19840 5.20813 5.22097 Alpha virt. eigenvalues -- 5.22708 5.25014 5.25572 5.27082 5.29431 Alpha virt. eigenvalues -- 5.31512 5.33616 5.34708 5.35037 5.36902 Alpha virt. eigenvalues -- 5.38121 5.40482 5.41521 5.42685 5.44911 Alpha virt. eigenvalues -- 5.46153 5.48188 5.49187 5.51771 5.52985 Alpha virt. eigenvalues -- 5.54814 5.57370 5.60157 5.64862 5.65842 Alpha virt. eigenvalues -- 5.69054 5.71243 5.75145 5.78435 5.80683 Alpha virt. eigenvalues -- 5.81647 5.82179 5.85094 5.86964 5.89699 Alpha virt. eigenvalues -- 5.90780 5.94421 5.95423 5.97811 6.02888 Alpha virt. eigenvalues -- 6.04177 6.04925 6.07984 6.12856 6.15762 Alpha virt. eigenvalues -- 6.16756 6.29165 6.33910 6.35910 6.37981 Alpha virt. eigenvalues -- 6.40646 6.41977 6.50057 6.52935 6.54084 Alpha virt. eigenvalues -- 6.57313 6.57964 6.59583 6.60449 6.61947 Alpha virt. eigenvalues -- 6.63909 6.66396 6.68036 6.69797 6.71430 Alpha virt. eigenvalues -- 6.73985 6.74992 6.78007 6.79495 6.80937 Alpha virt. eigenvalues -- 6.84420 6.88428 6.90636 6.92012 6.97662 Alpha virt. eigenvalues -- 6.99153 7.00273 7.01539 7.01805 7.04076 Alpha virt. eigenvalues -- 7.04906 7.08788 7.12564 7.14542 7.15609 Alpha virt. eigenvalues -- 7.17134 7.26202 7.27829 7.33233 7.41342 Alpha virt. eigenvalues -- 7.42416 7.46026 7.55827 7.59601 7.65324 Alpha virt. eigenvalues -- 7.66045 7.81050 7.83919 8.00740 8.03679 Alpha virt. eigenvalues -- 8.15918 8.40435 8.48377 14.45508 15.14220 Alpha virt. eigenvalues -- 15.59488 15.85461 17.34830 17.56479 17.92916 Alpha virt. eigenvalues -- 18.44105 19.04094 19.72979 Beta occ. eigenvalues -- -19.34317 -19.32344 -19.31237 -19.29385 -10.36920 Beta occ. eigenvalues -- -10.36621 -10.30748 -10.30528 -10.28901 -10.28549 Beta occ. eigenvalues -- -1.24375 -1.20918 -1.03810 -0.98105 -0.89947 Beta occ. eigenvalues -- -0.85565 -0.81108 -0.79957 -0.69989 -0.67402 Beta occ. eigenvalues -- -0.62895 -0.58867 -0.58319 -0.56265 -0.55219 Beta occ. eigenvalues -- -0.54634 -0.52126 -0.50897 -0.49885 -0.49247 Beta occ. eigenvalues -- -0.48441 -0.46753 -0.46592 -0.45404 -0.43837 Beta occ. eigenvalues -- -0.43190 -0.42354 -0.39846 -0.37543 -0.33159 Beta virt. eigenvalues -- -0.04148 0.02831 0.03296 0.04034 0.04124 Beta virt. eigenvalues -- 0.05144 0.05572 0.05654 0.05919 0.06481 Beta virt. eigenvalues -- 0.07584 0.07760 0.07912 0.08476 0.08768 Beta virt. eigenvalues -- 0.09910 0.10834 0.11268 0.11518 0.11875 Beta virt. eigenvalues -- 0.12213 0.12439 0.12770 0.13242 0.13743 Beta virt. eigenvalues -- 0.13952 0.14159 0.14354 0.14855 0.15002 Beta virt. eigenvalues -- 0.15620 0.16253 0.16916 0.17011 0.17384 Beta virt. eigenvalues -- 0.18041 0.18943 0.19108 0.19513 0.20169 Beta virt. eigenvalues -- 0.20740 0.21687 0.21973 0.22401 0.22603 Beta virt. eigenvalues -- 0.23325 0.23372 0.23742 0.24728 0.25042 Beta virt. eigenvalues -- 0.25402 0.25674 0.26321 0.26873 0.27048 Beta virt. eigenvalues -- 0.27768 0.28163 0.28499 0.29026 0.29315 Beta virt. eigenvalues -- 0.29707 0.30537 0.30883 0.31189 0.31856 Beta virt. eigenvalues -- 0.32183 0.32450 0.32902 0.33227 0.34172 Beta virt. eigenvalues -- 0.34585 0.35176 0.35565 0.35897 0.36682 Beta virt. eigenvalues -- 0.36912 0.37261 0.37728 0.37995 0.38483 Beta virt. eigenvalues -- 0.38779 0.39712 0.39828 0.40119 0.40353 Beta virt. eigenvalues -- 0.40771 0.40871 0.41651 0.42387 0.42582 Beta virt. eigenvalues -- 0.42842 0.43179 0.43254 0.43947 0.44911 Beta virt. eigenvalues -- 0.45465 0.46140 0.46281 0.46527 0.46620 Beta virt. eigenvalues -- 0.47079 0.47757 0.48181 0.48325 0.48897 Beta virt. eigenvalues -- 0.49201 0.49510 0.50678 0.50784 0.51537 Beta virt. eigenvalues -- 0.51724 0.52279 0.52669 0.53181 0.53639 Beta virt. eigenvalues -- 0.53941 0.54263 0.54823 0.55058 0.56027 Beta virt. eigenvalues -- 0.56087 0.56860 0.57078 0.57626 0.58033 Beta virt. eigenvalues -- 0.59105 0.59655 0.60442 0.61247 0.61674 Beta virt. eigenvalues -- 0.61843 0.62386 0.63137 0.63257 0.63465 Beta virt. eigenvalues -- 0.64262 0.64493 0.64984 0.66179 0.66298 Beta virt. eigenvalues -- 0.67421 0.67726 0.68830 0.69350 0.70458 Beta virt. eigenvalues -- 0.71067 0.71880 0.72730 0.73305 0.74659 Beta virt. eigenvalues -- 0.75473 0.75833 0.76657 0.77250 0.77886 Beta virt. eigenvalues -- 0.78321 0.78723 0.79422 0.79862 0.80500 Beta virt. eigenvalues -- 0.80782 0.81277 0.81881 0.82030 0.82628 Beta virt. eigenvalues -- 0.83728 0.84395 0.84665 0.85011 0.85748 Beta virt. eigenvalues -- 0.86321 0.87666 0.88439 0.88641 0.88870 Beta virt. eigenvalues -- 0.89398 0.89804 0.90079 0.90882 0.91575 Beta virt. eigenvalues -- 0.92014 0.92690 0.93262 0.93366 0.93491 Beta virt. eigenvalues -- 0.94489 0.95251 0.95744 0.96159 0.96861 Beta virt. eigenvalues -- 0.97490 0.97946 0.98587 0.98983 0.99821 Beta virt. eigenvalues -- 1.00168 1.00594 1.01249 1.02131 1.02559 Beta virt. eigenvalues -- 1.03230 1.03673 1.04150 1.05016 1.05408 Beta virt. eigenvalues -- 1.05813 1.06560 1.07455 1.07856 1.08688 Beta virt. eigenvalues -- 1.09167 1.09819 1.10189 1.10986 1.11120 Beta virt. eigenvalues -- 1.12087 1.12392 1.12884 1.13219 1.13660 Beta virt. eigenvalues -- 1.15343 1.15596 1.16394 1.16760 1.17482 Beta virt. eigenvalues -- 1.18372 1.18549 1.18772 1.19690 1.20260 Beta virt. eigenvalues -- 1.21050 1.22446 1.22667 1.24108 1.24888 Beta virt. eigenvalues -- 1.25026 1.25375 1.26199 1.27197 1.28388 Beta virt. eigenvalues -- 1.28904 1.29774 1.30155 1.30930 1.31433 Beta virt. eigenvalues -- 1.31721 1.33578 1.34578 1.34791 1.35228 Beta virt. eigenvalues -- 1.35915 1.37146 1.37381 1.38271 1.39012 Beta virt. eigenvalues -- 1.39778 1.40538 1.40954 1.41137 1.42143 Beta virt. eigenvalues -- 1.42783 1.44554 1.45188 1.45631 1.46285 Beta virt. eigenvalues -- 1.46877 1.47325 1.47845 1.48650 1.49208 Beta virt. eigenvalues -- 1.49705 1.50165 1.50834 1.52006 1.52693 Beta virt. eigenvalues -- 1.53338 1.54087 1.54868 1.55559 1.56102 Beta virt. eigenvalues -- 1.56507 1.57129 1.57909 1.58397 1.59089 Beta virt. eigenvalues -- 1.59492 1.60003 1.60554 1.61256 1.61492 Beta virt. eigenvalues -- 1.62419 1.62991 1.63789 1.63897 1.64648 Beta virt. eigenvalues -- 1.64935 1.65604 1.66102 1.66607 1.67774 Beta virt. eigenvalues -- 1.67867 1.68760 1.69046 1.69835 1.70636 Beta virt. eigenvalues -- 1.71031 1.72670 1.73129 1.74261 1.74359 Beta virt. eigenvalues -- 1.76027 1.76918 1.77275 1.77804 1.78562 Beta virt. eigenvalues -- 1.78892 1.79641 1.80375 1.80854 1.81484 Beta virt. eigenvalues -- 1.82418 1.83345 1.83744 1.84809 1.85632 Beta virt. eigenvalues -- 1.86318 1.87545 1.87996 1.88660 1.89259 Beta virt. eigenvalues -- 1.90333 1.91150 1.92874 1.93800 1.94327 Beta virt. eigenvalues -- 1.94760 1.96057 1.97134 1.98046 1.99112 Beta virt. eigenvalues -- 1.99213 2.00587 2.01085 2.01513 2.02237 Beta virt. eigenvalues -- 2.02618 2.03527 2.04679 2.06333 2.06472 Beta virt. eigenvalues -- 2.07170 2.08331 2.09335 2.09761 2.10877 Beta virt. eigenvalues -- 2.12418 2.12792 2.13843 2.14085 2.14809 Beta virt. eigenvalues -- 2.15764 2.17547 2.18710 2.19112 2.20468 Beta virt. eigenvalues -- 2.20600 2.21726 2.22498 2.23265 2.24304 Beta virt. eigenvalues -- 2.25663 2.26609 2.27611 2.27859 2.29501 Beta virt. eigenvalues -- 2.30862 2.32034 2.32819 2.33726 2.35148 Beta virt. eigenvalues -- 2.35522 2.36662 2.37865 2.39388 2.39659 Beta virt. eigenvalues -- 2.41382 2.43357 2.44466 2.45218 2.46012 Beta virt. eigenvalues -- 2.47168 2.48647 2.49515 2.52303 2.53078 Beta virt. eigenvalues -- 2.55375 2.58496 2.59714 2.60485 2.61668 Beta virt. eigenvalues -- 2.62825 2.63277 2.65656 2.67100 2.67434 Beta virt. eigenvalues -- 2.68745 2.70598 2.70938 2.72629 2.73718 Beta virt. eigenvalues -- 2.75234 2.78612 2.81428 2.82050 2.82713 Beta virt. eigenvalues -- 2.83490 2.83660 2.86620 2.86787 2.90782 Beta virt. eigenvalues -- 2.91963 2.93257 2.95040 2.98038 2.99011 Beta virt. eigenvalues -- 2.99726 3.01933 3.03764 3.04160 3.06184 Beta virt. eigenvalues -- 3.08147 3.09134 3.11758 3.13403 3.15866 Beta virt. eigenvalues -- 3.17844 3.18770 3.20293 3.22887 3.24123 Beta virt. eigenvalues -- 3.25583 3.25859 3.28622 3.28650 3.30036 Beta virt. eigenvalues -- 3.32164 3.34118 3.34975 3.35712 3.36618 Beta virt. eigenvalues -- 3.38503 3.39687 3.40716 3.41685 3.43119 Beta virt. eigenvalues -- 3.44208 3.45133 3.48242 3.48522 3.49622 Beta virt. eigenvalues -- 3.50773 3.52819 3.53155 3.53260 3.54083 Beta virt. eigenvalues -- 3.55595 3.56876 3.57771 3.58588 3.59231 Beta virt. eigenvalues -- 3.59770 3.60946 3.61664 3.62704 3.64215 Beta virt. eigenvalues -- 3.65579 3.66236 3.67186 3.67542 3.68996 Beta virt. eigenvalues -- 3.69646 3.71060 3.72202 3.73105 3.73676 Beta virt. eigenvalues -- 3.74863 3.76716 3.77092 3.77837 3.79211 Beta virt. eigenvalues -- 3.79632 3.81191 3.81765 3.83113 3.84906 Beta virt. eigenvalues -- 3.85970 3.86735 3.87952 3.88784 3.90074 Beta virt. eigenvalues -- 3.91548 3.92371 3.93561 3.94387 3.95425 Beta virt. eigenvalues -- 3.95972 3.97334 3.98222 3.99674 4.00765 Beta virt. eigenvalues -- 4.01974 4.03158 4.03783 4.04828 4.06234 Beta virt. eigenvalues -- 4.07429 4.07827 4.09325 4.10857 4.12842 Beta virt. eigenvalues -- 4.13721 4.15105 4.16018 4.16713 4.17148 Beta virt. eigenvalues -- 4.17714 4.20633 4.21270 4.23075 4.24286 Beta virt. eigenvalues -- 4.26003 4.26696 4.27396 4.28882 4.30443 Beta virt. eigenvalues -- 4.31341 4.33421 4.34390 4.34995 4.37355 Beta virt. eigenvalues -- 4.38087 4.40121 4.41584 4.42068 4.44321 Beta virt. eigenvalues -- 4.45371 4.46721 4.47697 4.48296 4.50044 Beta virt. eigenvalues -- 4.51406 4.53223 4.54501 4.55713 4.56909 Beta virt. eigenvalues -- 4.57257 4.59148 4.59935 4.61764 4.62383 Beta virt. eigenvalues -- 4.62912 4.63457 4.65627 4.68167 4.68702 Beta virt. eigenvalues -- 4.68877 4.69244 4.70259 4.71784 4.73597 Beta virt. eigenvalues -- 4.74160 4.77028 4.77759 4.79384 4.82612 Beta virt. eigenvalues -- 4.83139 4.84490 4.85172 4.86614 4.90233 Beta virt. eigenvalues -- 4.91564 4.92458 4.93065 4.93721 4.95115 Beta virt. eigenvalues -- 4.97448 4.98106 4.99245 5.00711 5.02307 Beta virt. eigenvalues -- 5.04325 5.05948 5.06756 5.07113 5.08314 Beta virt. eigenvalues -- 5.10003 5.11388 5.12898 5.13082 5.15393 Beta virt. eigenvalues -- 5.15663 5.17933 5.19273 5.20025 5.20949 Beta virt. eigenvalues -- 5.22383 5.22894 5.25131 5.25699 5.27279 Beta virt. eigenvalues -- 5.29496 5.31739 5.33905 5.34873 5.35225 Beta virt. eigenvalues -- 5.37084 5.38224 5.40695 5.41738 5.42867 Beta virt. eigenvalues -- 5.45126 5.46328 5.48279 5.49297 5.51896 Beta virt. eigenvalues -- 5.53172 5.54936 5.57444 5.60553 5.65192 Beta virt. eigenvalues -- 5.66265 5.69500 5.71469 5.75566 5.78989 Beta virt. eigenvalues -- 5.80883 5.82027 5.82716 5.85216 5.87139 Beta virt. eigenvalues -- 5.89772 5.90881 5.94593 5.95495 5.98050 Beta virt. eigenvalues -- 6.02958 6.04388 6.05262 6.08106 6.12974 Beta virt. eigenvalues -- 6.16066 6.17064 6.29675 6.34155 6.36198 Beta virt. eigenvalues -- 6.38563 6.40937 6.43170 6.50620 6.53152 Beta virt. eigenvalues -- 6.54368 6.57390 6.58094 6.59747 6.60939 Beta virt. eigenvalues -- 6.62085 6.64433 6.66771 6.68930 6.70307 Beta virt. eigenvalues -- 6.72182 6.74327 6.75521 6.78370 6.79975 Beta virt. eigenvalues -- 6.81530 6.84941 6.89395 6.91307 6.92369 Beta virt. eigenvalues -- 6.98137 6.99557 7.00554 7.01916 7.02138 Beta virt. eigenvalues -- 7.04565 7.05923 7.09665 7.13104 7.15300 Beta virt. eigenvalues -- 7.16748 7.17829 7.26882 7.30166 7.33597 Beta virt. eigenvalues -- 7.42497 7.43322 7.47576 7.56885 7.61155 Beta virt. eigenvalues -- 7.65648 7.66334 7.81499 7.85022 8.02038 Beta virt. eigenvalues -- 8.05789 8.16077 8.40641 8.48853 14.46728 Beta virt. eigenvalues -- 15.14470 15.59701 15.85702 17.35301 17.56604 Beta virt. eigenvalues -- 17.92924 18.44198 19.04482 19.73154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.378117 0.430076 0.472048 0.466576 -0.986072 0.031571 2 H 0.430076 0.394654 0.003948 -0.007225 -0.039313 -0.036454 3 H 0.472048 0.003948 0.377485 0.003021 -0.103457 -0.040571 4 H 0.466576 -0.007225 0.003021 0.378869 -0.079631 0.004079 5 C -0.986072 -0.039313 -0.103457 -0.079631 6.419277 -0.331430 6 C 0.031571 -0.036454 -0.040571 0.004079 -0.331430 7.032701 7 H 0.055869 0.005394 0.007292 0.003686 0.007752 0.036283 8 H -0.123704 -0.035134 -0.030461 -0.003110 -0.037370 0.694909 9 C -0.115781 0.031241 0.001059 -0.005004 0.253987 -0.703351 10 H -0.009921 0.002502 -0.003326 -0.000534 -0.046113 -0.012837 11 C 0.016373 0.002586 0.000093 0.001394 -0.132791 -0.179939 12 H 0.000297 0.000072 -0.000161 0.000311 0.000403 0.017165 13 H 0.001470 0.000153 0.000159 0.000018 -0.007108 0.012599 14 H 0.000998 0.000630 -0.000092 0.000078 -0.004836 -0.062037 15 C -0.149047 -0.021190 0.002076 -0.031742 -0.465310 0.073361 16 H -0.037501 -0.002474 -0.000127 -0.006839 0.045130 0.001200 17 H -0.045130 0.000907 -0.003691 -0.011768 -0.057224 0.008197 18 H 0.039897 -0.001449 0.003929 0.002162 -0.127497 -0.035010 19 O 0.075738 -0.005532 0.022469 0.014780 -0.568337 0.090974 20 O -0.001550 0.001133 -0.002684 -0.000965 -0.001840 0.124502 21 H 0.001249 0.000030 0.000208 0.000243 -0.007209 -0.009371 22 O 0.009662 -0.002632 -0.000711 0.000421 -0.001815 0.266662 23 O 0.009581 0.003050 0.004854 0.000532 -0.021769 -0.042697 7 8 9 10 11 12 1 C 0.055869 -0.123704 -0.115781 -0.009921 0.016373 0.000297 2 H 0.005394 -0.035134 0.031241 0.002502 0.002586 0.000072 3 H 0.007292 -0.030461 0.001059 -0.003326 0.000093 -0.000161 4 H 0.003686 -0.003110 -0.005004 -0.000534 0.001394 0.000311 5 C 0.007752 -0.037370 0.253987 -0.046113 -0.132791 0.000403 6 C 0.036283 0.694909 -0.703351 -0.012837 -0.179939 0.017165 7 H 0.799486 -0.218668 -0.081164 0.017175 -0.000015 -0.005810 8 H -0.218668 0.877550 -0.365641 -0.030755 -0.070794 0.011580 9 C -0.081164 -0.365641 7.589323 0.241365 -0.648770 -0.068789 10 H 0.017175 -0.030755 0.241365 0.658879 -0.162131 -0.005123 11 C -0.000015 -0.070794 -0.648770 -0.162131 7.029750 0.338748 12 H -0.005810 0.011580 -0.068789 -0.005123 0.338748 0.434328 13 H -0.004157 -0.002734 -0.100745 -0.048320 0.497307 -0.010571 14 H -0.015252 -0.018982 -0.037869 -0.006599 0.515594 -0.063413 15 C -0.018872 0.082454 -0.157666 -0.031767 -0.006662 0.013518 16 H -0.026899 0.008726 0.007389 -0.005667 0.002814 0.001678 17 H -0.000949 0.002167 0.006111 0.005647 0.002261 0.000566 18 H 0.012517 0.003157 -0.023969 -0.011824 -0.014451 0.002096 19 O -0.009865 0.021893 0.040376 0.011957 0.004746 0.002136 20 O -0.001626 0.009288 -0.258953 -0.045228 -0.000543 0.000018 21 H 0.003676 -0.002524 0.041260 -0.026060 0.009684 0.000710 22 O 0.014842 0.087902 -0.768751 0.077152 -0.015626 0.007627 23 O 0.032459 -0.108201 -0.051833 0.007965 0.009764 0.004818 13 14 15 16 17 18 1 C 0.001470 0.000998 -0.149047 -0.037501 -0.045130 0.039897 2 H 0.000153 0.000630 -0.021190 -0.002474 0.000907 -0.001449 3 H 0.000159 -0.000092 0.002076 -0.000127 -0.003691 0.003929 4 H 0.000018 0.000078 -0.031742 -0.006839 -0.011768 0.002162 5 C -0.007108 -0.004836 -0.465310 0.045130 -0.057224 -0.127497 6 C 0.012599 -0.062037 0.073361 0.001200 0.008197 -0.035010 7 H -0.004157 -0.015252 -0.018872 -0.026899 -0.000949 0.012517 8 H -0.002734 -0.018982 0.082454 0.008726 0.002167 0.003157 9 C -0.100745 -0.037869 -0.157666 0.007389 0.006111 -0.023969 10 H -0.048320 -0.006599 -0.031767 -0.005667 0.005647 -0.011824 11 C 0.497307 0.515594 -0.006662 0.002814 0.002261 -0.014451 12 H -0.010571 -0.063413 0.013518 0.001678 0.000566 0.002096 13 H 0.396457 0.023672 -0.001522 0.000131 -0.000146 -0.001326 14 H 0.023672 0.450816 -0.005596 -0.000034 0.000285 -0.004421 15 C -0.001522 -0.005596 6.689316 0.389632 0.467948 0.433766 16 H 0.000131 -0.000034 0.389632 0.375314 0.014647 -0.013840 17 H -0.000146 0.000285 0.467948 0.014647 0.402397 -0.019466 18 H -0.001326 -0.004421 0.433766 -0.013840 -0.019466 0.393238 19 O 0.000399 -0.000822 0.134315 -0.009689 -0.011790 0.023337 20 O -0.002334 -0.000976 -0.065497 -0.003891 0.000213 -0.012778 21 H -0.000161 0.000286 0.000133 0.000247 -0.000233 0.000663 22 O 0.013504 -0.014852 0.009289 -0.000584 -0.000397 0.001265 23 O -0.005634 -0.005788 0.003455 0.000104 0.000214 -0.000025 19 20 21 22 23 1 C 0.075738 -0.001550 0.001249 0.009662 0.009581 2 H -0.005532 0.001133 0.000030 -0.002632 0.003050 3 H 0.022469 -0.002684 0.000208 -0.000711 0.004854 4 H 0.014780 -0.000965 0.000243 0.000421 0.000532 5 C -0.568337 -0.001840 -0.007209 -0.001815 -0.021769 6 C 0.090974 0.124502 -0.009371 0.266662 -0.042697 7 H -0.009865 -0.001626 0.003676 0.014842 0.032459 8 H 0.021893 0.009288 -0.002524 0.087902 -0.108201 9 C 0.040376 -0.258953 0.041260 -0.768751 -0.051833 10 H 0.011957 -0.045228 -0.026060 0.077152 0.007965 11 C 0.004746 -0.000543 0.009684 -0.015626 0.009764 12 H 0.002136 0.000018 0.000710 0.007627 0.004818 13 H 0.000399 -0.002334 -0.000161 0.013504 -0.005634 14 H -0.000822 -0.000976 0.000286 -0.014852 -0.005788 15 C 0.134315 -0.065497 0.000133 0.009289 0.003455 16 H -0.009689 -0.003891 0.000247 -0.000584 0.000104 17 H -0.011790 0.000213 -0.000233 -0.000397 0.000214 18 H 0.023337 -0.012778 0.000663 0.001265 -0.000025 19 O 9.065243 -0.257395 0.001775 0.005243 -0.008070 20 O -0.257395 9.106959 0.005507 0.026333 -0.001250 21 H 0.001775 0.005507 0.513079 0.019707 0.209883 22 O 0.005243 0.026333 0.019707 8.997151 -0.140338 23 O -0.008070 -0.001250 0.209883 -0.140338 8.495255 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001030 -0.001167 0.001513 -0.000607 -0.002147 0.005377 2 H -0.001167 0.000071 0.000356 -0.000341 0.001858 -0.002670 3 H 0.001513 0.000356 -0.000147 0.000200 -0.002456 0.000813 4 H -0.000607 -0.000341 0.000200 -0.000872 -0.001305 0.002099 5 C -0.002147 0.001858 -0.002456 -0.001305 0.032369 -0.022030 6 C 0.005377 -0.002670 0.000813 0.002099 -0.022030 0.102356 7 H -0.001922 -0.000227 -0.000018 -0.000088 0.001070 -0.009698 8 H -0.002609 0.000287 -0.000685 0.000147 -0.003826 -0.000709 9 C -0.002766 0.000196 -0.000181 -0.000704 0.025643 -0.147302 10 H -0.000797 -0.000196 0.000045 -0.000100 -0.001851 0.011469 11 C -0.000421 0.000034 0.000138 -0.000102 0.000938 0.005533 12 H -0.000006 0.000006 0.000028 -0.000033 -0.000077 0.000584 13 H -0.000029 -0.000005 0.000011 -0.000002 0.000726 -0.000409 14 H -0.000024 -0.000003 0.000010 -0.000010 0.000224 0.000930 15 C -0.001959 0.001220 -0.000999 -0.000398 0.011674 0.000046 16 H 0.000516 -0.000056 -0.000032 0.000172 0.001191 -0.001470 17 H 0.001292 -0.000336 0.000068 0.000410 -0.003113 0.003062 18 H -0.001056 0.000287 -0.000118 -0.000137 0.000865 -0.007100 19 O -0.000889 0.000347 -0.000610 0.000809 0.008609 -0.032614 20 O 0.006223 -0.000533 0.000934 0.000376 -0.011673 0.063468 21 H -0.000685 0.000026 -0.000131 -0.000037 0.002460 -0.006334 22 O -0.000718 0.000017 -0.000121 0.000003 0.002995 0.000368 23 O 0.001188 0.000016 0.000199 0.000014 -0.004583 0.011398 7 8 9 10 11 12 1 C -0.001922 -0.002609 -0.002766 -0.000797 -0.000421 -0.000006 2 H -0.000227 0.000287 0.000196 -0.000196 0.000034 0.000006 3 H -0.000018 -0.000685 -0.000181 0.000045 0.000138 0.000028 4 H -0.000088 0.000147 -0.000704 -0.000100 -0.000102 -0.000033 5 C 0.001070 -0.003826 0.025643 -0.001851 0.000938 -0.000077 6 C -0.009698 -0.000709 -0.147302 0.011469 0.005533 0.000584 7 H 0.029965 -0.000870 -0.004031 0.000917 0.000538 -0.000855 8 H -0.000870 0.002670 0.011113 -0.001941 0.000707 -0.000042 9 C -0.004031 0.011113 0.840369 0.000603 -0.000154 0.002010 10 H 0.000917 -0.001941 0.000603 -0.075265 0.005946 0.001371 11 C 0.000538 0.000707 -0.000154 0.005946 -0.018298 -0.004867 12 H -0.000855 -0.000042 0.002010 0.001371 -0.004867 0.000142 13 H -0.000534 -0.000228 -0.009929 0.001381 0.000831 0.000259 14 H 0.000355 0.000798 -0.003984 -0.002197 0.007867 0.002042 15 C 0.002333 -0.001480 0.004133 -0.001249 0.000071 -0.000186 16 H -0.000016 0.000038 0.000601 -0.000012 0.000370 0.000236 17 H -0.000254 0.000073 -0.002707 0.000158 0.000040 0.000076 18 H 0.001550 -0.000203 0.013399 -0.000886 -0.000365 -0.000678 19 O 0.001976 -0.000193 0.051735 -0.002426 -0.001217 -0.000149 20 O -0.004170 0.003341 -0.174945 -0.039901 0.004353 0.000796 21 H 0.000059 -0.000143 0.016596 -0.000894 -0.000921 -0.000051 22 O 0.002683 -0.002166 -0.057393 0.000364 0.003833 -0.000079 23 O -0.001092 -0.003039 -0.019317 0.004802 0.001485 -0.000144 13 14 15 16 17 18 1 C -0.000029 -0.000024 -0.001959 0.000516 0.001292 -0.001056 2 H -0.000005 -0.000003 0.001220 -0.000056 -0.000336 0.000287 3 H 0.000011 0.000010 -0.000999 -0.000032 0.000068 -0.000118 4 H -0.000002 -0.000010 -0.000398 0.000172 0.000410 -0.000137 5 C 0.000726 0.000224 0.011674 0.001191 -0.003113 0.000865 6 C -0.000409 0.000930 0.000046 -0.001470 0.003062 -0.007100 7 H -0.000534 0.000355 0.002333 -0.000016 -0.000254 0.001550 8 H -0.000228 0.000798 -0.001480 0.000038 0.000073 -0.000203 9 C -0.009929 -0.003984 0.004133 0.000601 -0.002707 0.013399 10 H 0.001381 -0.002197 -0.001249 -0.000012 0.000158 -0.000886 11 C 0.000831 0.007867 0.000071 0.000370 0.000040 -0.000365 12 H 0.000259 0.002042 -0.000186 0.000236 0.000076 -0.000678 13 H 0.005731 -0.000114 -0.000362 -0.000028 0.000005 -0.000461 14 H -0.000114 0.004550 0.000206 0.000050 -0.000019 0.000135 15 C -0.000362 0.000206 -0.010337 -0.000396 -0.000753 -0.001541 16 H -0.000028 0.000050 -0.000396 -0.001109 -0.000419 0.000283 17 H 0.000005 -0.000019 -0.000753 -0.000419 0.002424 -0.000880 18 H -0.000461 0.000135 -0.001541 0.000283 -0.000880 0.003592 19 O -0.000575 -0.000107 -0.008035 -0.000146 0.000212 0.000993 20 O 0.002260 0.000307 0.009164 -0.000022 0.001147 -0.004467 21 H -0.000136 0.000042 0.000169 0.000017 -0.000014 0.000151 22 O 0.001549 0.001918 -0.000263 0.000009 0.000051 -0.000554 23 O 0.000377 0.000164 -0.000747 -0.000046 0.000027 -0.000387 19 20 21 22 23 1 C -0.000889 0.006223 -0.000685 -0.000718 0.001188 2 H 0.000347 -0.000533 0.000026 0.000017 0.000016 3 H -0.000610 0.000934 -0.000131 -0.000121 0.000199 4 H 0.000809 0.000376 -0.000037 0.000003 0.000014 5 C 0.008609 -0.011673 0.002460 0.002995 -0.004583 6 C -0.032614 0.063468 -0.006334 0.000368 0.011398 7 H 0.001976 -0.004170 0.000059 0.002683 -0.001092 8 H -0.000193 0.003341 -0.000143 -0.002166 -0.003039 9 C 0.051735 -0.174945 0.016596 -0.057393 -0.019317 10 H -0.002426 -0.039901 -0.000894 0.000364 0.004802 11 C -0.001217 0.004353 -0.000921 0.003833 0.001485 12 H -0.000149 0.000796 -0.000051 -0.000079 -0.000144 13 H -0.000575 0.002260 -0.000136 0.001549 0.000377 14 H -0.000107 0.000307 0.000042 0.001918 0.000164 15 C -0.008035 0.009164 0.000169 -0.000263 -0.000747 16 H -0.000146 -0.000022 0.000017 0.000009 -0.000046 17 H 0.000212 0.001147 -0.000014 0.000051 0.000027 18 H 0.000993 -0.004467 0.000151 -0.000554 -0.000387 19 O 0.060984 -0.034729 0.002931 -0.002407 -0.003261 20 O -0.034729 0.533420 -0.006370 0.012372 0.004718 21 H 0.002931 -0.006370 0.004896 -0.001073 -0.003550 22 O -0.002407 0.012372 -0.001073 0.148584 -0.009999 23 O -0.003261 0.004718 -0.003550 -0.009999 0.013735 Mulliken charges and spin densities: 1 2 1 C -1.520819 -0.002719 2 H 0.275027 -0.000812 3 H 0.286641 -0.001182 4 H 0.270646 -0.000505 5 C 2.292570 0.037563 6 C -0.940505 -0.022833 7 H 0.386847 0.017673 8 H 0.248451 0.001042 9 C 1.176173 0.542984 10 H 0.423564 -0.100660 11 C -1.199391 0.006341 12 H 0.317795 0.000384 13 H 0.238886 0.000316 14 H 0.249207 0.013142 15 C -1.344393 0.000312 16 H 0.260536 -0.000270 17 H 0.239236 0.000552 18 H 0.350029 0.002424 19 O -0.643883 0.041239 20 O -0.616444 0.366070 21 H 0.237215 0.007010 22 O -0.591055 0.099974 23 O -0.396332 -0.008043 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.688504 -0.005218 5 C 2.292570 0.037563 6 C -0.305207 -0.004118 9 C 1.176173 0.542984 11 C -0.393503 0.020182 15 C -0.494592 0.003018 19 O -0.643883 0.041239 20 O -0.192881 0.265410 22 O -0.591055 0.099974 23 O -0.159117 -0.001033 APT charges: 1 1 C -2.817153 2 H 0.693871 3 H 0.474216 4 H 0.865771 5 C 1.750122 6 C -1.490364 7 H 0.696914 8 H 0.595171 9 C 1.005594 10 H 0.639376 11 C -2.541937 12 H 0.474031 13 H 0.736859 14 H 0.775997 15 C -2.202726 16 H 0.716334 17 H 0.821784 18 H 0.395314 19 O -0.472911 20 O -0.612688 21 H 0.535893 22 O -0.366979 23 O -0.672489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.783296 5 C 1.750122 6 C -0.198279 9 C 1.005594 11 C -0.555050 15 C -0.269293 19 O -0.472911 20 O 0.026688 22 O -0.366979 23 O -0.136596 Electronic spatial extent (au): = 1526.9158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8938 Y= 2.3360 Z= -1.9598 Tot= 3.1775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3283 YY= -59.8998 ZZ= -64.3020 XY= 3.0662 XZ= 4.3331 YZ= -1.4344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1516 YY= 2.2769 ZZ= -2.1253 XY= 3.0662 XZ= 4.3331 YZ= -1.4344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0713 YYY= -9.1036 ZZZ= -3.3561 XYY= 4.8437 XXY= 6.4845 XXZ= 5.9521 XZZ= 7.0561 YZZ= -3.1968 YYZ= 6.0396 XYZ= -5.3075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.1290 YYYY= -524.8140 ZZZZ= -360.2048 XXXY= 15.3859 XXXZ= -2.2017 YYYX= -2.9239 YYYZ= -11.4667 ZZZX= -0.8599 ZZZY= -4.8841 XXYY= -271.6436 XXZZ= -229.8400 YYZZ= -139.8402 XXYZ= -5.6717 YYXZ= 8.2263 ZZXY= -7.1347 N-N= 6.172843456784D+02 E-N=-2.492147634725D+03 KE= 5.336713441698D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.970 6.206 108.212 -5.037 -2.440 109.140 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00197 -2.21531 -0.79048 -0.73895 2 H(1) -0.00019 -0.84991 -0.30327 -0.28350 3 H(1) -0.00001 -0.05091 -0.01817 -0.01698 4 H(1) -0.00008 -0.37437 -0.13358 -0.12488 5 C(13) 0.00052 0.59018 0.21059 0.19686 6 C(13) 0.02118 23.80986 8.49595 7.94212 7 H(1) 0.00941 42.07302 15.01270 14.03405 8 H(1) 0.00148 6.63582 2.36783 2.21347 9 C(13) 0.09314 104.70672 37.36196 34.92640 10 H(1) -0.01594 -71.24873 -25.42332 -23.76602 11 C(13) -0.00238 -2.68108 -0.95668 -0.89431 12 H(1) 0.00186 8.29951 2.96147 2.76842 13 H(1) 0.00220 9.82047 3.50419 3.27575 14 H(1) 0.01278 57.14058 20.38918 19.06005 15 C(13) -0.00083 -0.92923 -0.33157 -0.30996 16 H(1) -0.00009 -0.39810 -0.14205 -0.13279 17 H(1) 0.00019 0.86432 0.30841 0.28831 18 H(1) -0.00006 -0.25117 -0.08962 -0.08378 19 O(17) 0.01504 -9.11607 -3.25284 -3.04079 20 O(17) 0.04252 -25.77705 -9.19789 -8.59830 21 H(1) 0.00180 8.05060 2.87266 2.68539 22 O(17) 0.01674 -10.14889 -3.62138 -3.38531 23 O(17) 0.02930 -17.76172 -6.33782 -5.92467 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001424 -0.002159 0.000735 2 Atom 0.001544 -0.001798 0.000254 3 Atom 0.000448 -0.000544 0.000095 4 Atom 0.002454 -0.001625 -0.000829 5 Atom 0.012059 -0.020467 0.008408 6 Atom -0.010788 -0.030173 0.040961 7 Atom -0.002517 -0.000750 0.003267 8 Atom -0.003759 -0.000563 0.004322 9 Atom -0.260475 -0.318344 0.578819 10 Atom -0.000799 -0.090222 0.091021 11 Atom -0.001885 0.009898 -0.008013 12 Atom -0.007443 0.013257 -0.005814 13 Atom 0.003376 0.002389 -0.005765 14 Atom -0.002345 0.002551 -0.000206 15 Atom 0.002444 0.000756 -0.003199 16 Atom 0.001772 -0.000712 -0.001060 17 Atom 0.003804 -0.001464 -0.002339 18 Atom 0.001179 0.002606 -0.003785 19 Atom 0.184670 -0.165639 -0.019031 20 Atom 0.360785 -0.761209 0.400424 21 Atom -0.003959 0.010189 -0.006230 22 Atom -0.284811 -0.228384 0.513195 23 Atom -0.010770 0.005697 0.005073 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001214 0.001849 0.000507 2 Atom 0.000769 0.002220 0.000415 3 Atom 0.002499 0.001881 0.001775 4 Atom 0.001312 0.001879 0.000374 5 Atom 0.010810 -0.018684 -0.009579 6 Atom 0.002470 0.021583 0.002460 7 Atom -0.001891 0.006657 -0.003689 8 Atom 0.002448 0.005523 0.005789 9 Atom 0.038147 -0.265851 -0.116415 10 Atom 0.046995 -0.142189 -0.054387 11 Atom 0.014969 -0.007340 -0.010080 12 Atom 0.000255 -0.000555 -0.001227 13 Atom 0.009732 0.001670 0.002715 14 Atom 0.004900 -0.003499 -0.004308 15 Atom -0.005737 0.001294 -0.000989 16 Atom -0.002693 0.001358 -0.001347 17 Atom -0.002776 0.000504 -0.000633 18 Atom -0.006432 -0.000286 -0.001593 19 Atom 0.007595 -0.222966 -0.055177 20 Atom 0.303775 -1.216847 -0.288316 21 Atom -0.004053 -0.002583 -0.002921 22 Atom -0.011839 -0.122965 0.217823 23 Atom -0.028096 0.001599 -0.037469 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.340 -0.121 -0.113 -0.3036 0.9525 0.0241 1 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 -0.5712 -0.2022 0.7955 Bcc 0.0033 0.437 0.156 0.146 0.7626 0.2277 0.6055 Baa -0.0020 -1.052 -0.375 -0.351 -0.2623 0.9615 0.0824 2 H(1) Bbb -0.0014 -0.738 -0.263 -0.246 -0.5523 -0.2196 0.8042 Bcc 0.0034 1.790 0.639 0.597 0.7913 0.1654 0.5886 Baa -0.0026 -1.397 -0.498 -0.466 -0.5796 0.8053 -0.1250 3 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 -0.5013 -0.2313 0.8338 Bcc 0.0041 2.212 0.789 0.738 0.6425 0.5459 0.5377 Baa -0.0021 -1.104 -0.394 -0.368 -0.3845 0.8654 0.3213 4 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 -0.2596 -0.4354 0.8620 Bcc 0.0037 1.949 0.696 0.650 0.8859 0.2480 0.3920 Baa -0.0244 -3.271 -1.167 -1.091 -0.2003 0.9652 0.1679 5 C(13) Bbb -0.0085 -1.146 -0.409 -0.382 0.6691 0.0096 0.7431 Bcc 0.0329 4.417 1.576 1.473 0.7157 0.2612 -0.6478 Baa -0.0305 -4.091 -1.460 -1.364 -0.1300 0.9915 0.0051 6 C(13) Bbb -0.0184 -2.472 -0.882 -0.825 0.9310 0.1238 -0.3435 Bcc 0.0489 6.563 2.342 2.189 0.3412 0.0399 0.9391 Baa -0.0069 -3.693 -1.318 -1.232 0.8190 -0.0879 -0.5670 7 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.2835 0.9212 0.2666 Bcc 0.0093 4.973 1.775 1.659 0.4988 -0.3791 0.7794 Baa -0.0066 -3.533 -1.261 -1.178 0.8540 0.1350 -0.5025 8 H(1) Bbb -0.0040 -2.143 -0.765 -0.715 -0.3514 0.8619 -0.3656 Bcc 0.0106 5.676 2.025 1.893 0.3837 0.4888 0.7835 Baa -0.3402 -45.651 -16.289 -15.227 0.8333 -0.5245 0.1746 9 C(13) Bbb -0.3309 -44.403 -15.844 -14.811 0.4784 0.8425 0.2476 Bcc 0.6711 90.054 32.134 30.039 -0.2770 -0.1228 0.9530 Baa -0.1118 -59.636 -21.280 -19.893 -0.6032 0.7675 -0.2171 10 H(1) Bbb -0.0998 -53.230 -18.994 -17.755 0.5516 0.5980 0.5815 Bcc 0.2115 112.866 40.273 37.648 -0.5761 -0.2310 0.7840 Baa -0.0129 -1.732 -0.618 -0.578 0.5175 0.0382 0.8549 11 C(13) Bbb -0.0119 -1.599 -0.571 -0.533 0.6723 -0.6362 -0.3785 Bcc 0.0248 3.331 1.189 1.111 0.5294 0.7706 -0.3549 Baa -0.0076 -4.063 -1.450 -1.355 0.9545 0.0059 0.2982 12 H(1) Bbb -0.0057 -3.055 -1.090 -1.019 -0.2979 0.0655 0.9523 Bcc 0.0133 7.118 2.540 2.374 0.0139 0.9978 -0.0643 Baa -0.0074 -3.962 -1.414 -1.321 -0.5023 0.6545 -0.5651 13 H(1) Bbb -0.0057 -3.044 -1.086 -1.015 -0.4925 0.3207 0.8091 Bcc 0.0131 7.005 2.500 2.337 0.7108 0.6847 0.1612 Baa -0.0056 -2.970 -1.060 -0.991 0.8816 -0.3956 0.2575 14 H(1) Bbb -0.0033 -1.787 -0.638 -0.596 0.0211 0.5781 0.8157 Bcc 0.0089 4.757 1.697 1.587 0.4715 0.7137 -0.5180 Baa -0.0042 -0.565 -0.202 -0.189 0.6616 0.7396 -0.1236 15 C(13) Bbb -0.0034 -0.460 -0.164 -0.154 -0.0299 0.1907 0.9812 Bcc 0.0076 1.026 0.366 0.342 0.7492 -0.6455 0.1483 Baa -0.0026 -1.389 -0.496 -0.463 0.3962 0.8355 0.3807 16 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 -0.4822 -0.1635 0.8607 Bcc 0.0042 2.224 0.793 0.742 0.7814 -0.5245 0.3381 Baa -0.0029 -1.565 -0.558 -0.522 0.2714 0.7646 0.5846 17 H(1) Bbb -0.0021 -1.138 -0.406 -0.379 -0.3057 -0.5075 0.8056 Bcc 0.0051 2.702 0.964 0.901 0.9126 -0.3973 0.0960 Baa -0.0055 -2.958 -1.055 -0.987 0.5649 0.5637 0.6026 18 H(1) Bbb -0.0029 -1.548 -0.553 -0.517 -0.4969 -0.3507 0.7938 Bcc 0.0084 4.506 1.608 1.503 -0.6588 0.7479 -0.0820 Baa -0.2076 15.023 5.360 5.011 0.3270 0.7299 0.6002 19 O(17) Bbb -0.1230 8.900 3.176 2.969 -0.4414 0.6796 -0.5859 Bcc 0.3306 -23.923 -8.536 -7.980 0.8356 0.0733 -0.5444 Baa -0.8491 61.438 21.922 20.493 -0.6099 0.6576 -0.4423 20 O(17) Bbb -0.8206 59.380 21.188 19.807 0.3864 0.7340 0.5584 Bcc 1.6697 -120.817 -43.111 -40.300 -0.6918 -0.1697 0.7018 Baa -0.0091 -4.841 -1.727 -1.615 0.5826 0.2403 0.7764 21 H(1) Bbb -0.0025 -1.316 -0.470 -0.439 0.7791 0.1069 -0.6177 Bcc 0.0115 6.157 2.197 2.054 -0.2315 0.9648 -0.1249 Baa -0.3165 22.904 8.173 7.640 0.8060 -0.5321 0.2592 22 O(17) Bbb -0.2729 19.745 7.046 6.586 0.5756 0.8068 -0.1335 Bcc 0.5894 -42.649 -15.218 -14.226 -0.1380 0.2568 0.9566 Baa -0.0443 3.206 1.144 1.070 0.5435 0.6771 0.4961 23 O(17) Bbb -0.0063 0.457 0.163 0.152 0.7653 -0.1570 -0.6242 Bcc 0.0506 -3.663 -1.307 -1.222 -0.3447 0.7190 -0.6035 --------------------------------------------------------------------------------- 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 0.000823675 0.001050834 0.000037535 2 1 0.001125127 -0.001205556 0.003428567 3 1 -0.000734119 0.003643671 0.000966486 4 1 0.003484654 0.000816272 -0.001529122 5 6 0.002699456 -0.003746388 0.004958450 6 6 -0.001591361 0.000787922 0.001564918 7 1 0.000727315 -0.002674254 0.002978704 8 1 -0.000467975 0.002702301 0.002339004 9 6 0.005872227 -0.003893555 -0.006297271 10 1 -0.008798071 -0.003178120 0.008094159 11 6 -0.000879736 -0.000230770 0.000293262 12 1 0.001872681 -0.003216688 -0.000770033 13 1 -0.003222163 -0.000893350 -0.002361837 14 1 -0.002001484 -0.001568501 0.003641795 15 6 0.000482670 -0.000852873 -0.000706276 16 1 0.001359661 -0.002330842 0.002700127 17 1 0.003165003 0.000055280 -0.002264871 18 1 -0.001302346 -0.002443643 -0.001900574 19 8 0.006788051 0.013022039 0.001839102 20 8 -0.001186848 -0.004296625 -0.017835507 21 1 0.003250396 0.001302913 -0.010915692 22 8 -0.013437403 -0.008434733 0.002313453 23 8 0.001970589 0.015584667 0.009425620 ------------------------------------------------------------------- Cartesian Forces: Max 0.017835507 RMS 0.005028804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017678102 RMS 0.003603546 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06121 0.00090 0.00127 0.00177 0.00204 Eigenvalues --- 0.00283 0.00987 0.01459 0.02133 0.02637 Eigenvalues --- 0.03132 0.03444 0.03599 0.03943 0.04315 Eigenvalues --- 0.04332 0.04377 0.04435 0.04496 0.04592 Eigenvalues --- 0.05325 0.06129 0.06773 0.07507 0.08867 Eigenvalues --- 0.09771 0.11272 0.12029 0.12076 0.12368 Eigenvalues --- 0.12602 0.13829 0.14241 0.14336 0.14720 Eigenvalues --- 0.15113 0.15875 0.16852 0.17848 0.18747 Eigenvalues --- 0.21236 0.22544 0.23602 0.24636 0.26504 Eigenvalues --- 0.27512 0.28816 0.29114 0.30977 0.31861 Eigenvalues --- 0.32294 0.32558 0.32980 0.33133 0.33144 Eigenvalues --- 0.33357 0.33411 0.33742 0.33781 0.33866 Eigenvalues --- 0.34057 0.43528 0.46439 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.70033 -0.65936 -0.13134 -0.09009 -0.07558 A19 D33 D39 R13 D36 1 0.06702 0.05986 0.05736 0.05605 0.05210 RFO step: Lambda0=9.301543643D-04 Lambda=-4.86115979D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03402973 RMS(Int)= 0.00022106 Iteration 2 RMS(Cart)= 0.00028778 RMS(Int)= 0.00004120 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07075 -0.00377 0.00000 -0.01145 -0.01145 2.05931 R2 2.06925 -0.00376 0.00000 -0.01076 -0.01076 2.05849 R3 2.06902 -0.00384 0.00000 -0.01083 -0.01083 2.05818 R4 2.89005 -0.00696 0.00000 -0.02122 -0.02122 2.86883 R5 2.95513 -0.00784 0.00000 -0.02542 -0.02543 2.92970 R6 2.89576 -0.00696 0.00000 -0.01803 -0.01803 2.87773 R7 2.74123 -0.00959 0.00000 -0.03143 -0.03143 2.70980 R8 2.07560 -0.00403 0.00000 -0.01228 -0.01228 2.06332 R9 2.06511 -0.00356 0.00000 -0.01025 -0.01025 2.05486 R10 2.88822 -0.00877 0.00000 -0.01902 -0.01896 2.86926 R11 2.56076 -0.00042 0.00000 -0.10144 -0.10141 2.45934 R12 2.85749 -0.00718 0.00000 -0.01734 -0.01734 2.84014 R13 2.64404 -0.01180 0.00000 -0.02043 -0.02043 2.62361 R14 2.27029 -0.01253 0.00000 0.05528 0.05528 2.32557 R15 2.06854 -0.00370 0.00000 -0.01108 -0.01108 2.05745 R16 2.06797 -0.00403 0.00000 -0.01164 -0.01164 2.05633 R17 2.07793 -0.00434 0.00000 -0.01321 -0.01321 2.06472 R18 2.07153 -0.00377 0.00000 -0.01158 -0.01158 2.05996 R19 2.06935 -0.00385 0.00000 -0.01091 -0.01091 2.05844 R20 2.06509 -0.00321 0.00000 -0.00969 -0.00969 2.05540 R21 2.69588 -0.01523 0.00000 -0.07479 -0.07488 2.62100 R22 1.85291 -0.01143 0.00000 -0.02435 -0.02435 1.82856 R23 2.73992 -0.01768 0.00000 -0.06610 -0.06610 2.67382 A1 1.89237 0.00067 0.00000 0.00257 0.00256 1.89492 A2 1.89283 0.00058 0.00000 0.00272 0.00272 1.89555 A3 1.91938 -0.00048 0.00000 -0.00216 -0.00216 1.91722 A4 1.89627 0.00079 0.00000 0.00355 0.00355 1.89982 A5 1.93195 -0.00088 0.00000 -0.00523 -0.00524 1.92671 A6 1.93011 -0.00062 0.00000 -0.00116 -0.00116 1.92896 A7 1.93048 -0.00081 0.00000 -0.00127 -0.00127 1.92921 A8 1.94184 0.00112 0.00000 0.00101 0.00095 1.94279 A9 1.80507 -0.00023 0.00000 0.00978 0.00976 1.81483 A10 1.96685 -0.00096 0.00000 -0.01006 -0.01005 1.95681 A11 1.87444 0.00146 0.00000 -0.00100 -0.00105 1.87339 A12 1.93739 -0.00051 0.00000 0.00321 0.00322 1.94061 A13 1.89279 0.00064 0.00000 -0.00094 -0.00093 1.89187 A14 1.89231 0.00069 0.00000 0.00340 0.00334 1.89565 A15 1.99601 -0.00209 0.00000 -0.01077 -0.01074 1.98528 A16 1.89188 -0.00002 0.00000 0.00350 0.00350 1.89539 A17 1.90468 0.00029 0.00000 0.00012 0.00003 1.90471 A18 1.88381 0.00056 0.00000 0.00540 0.00544 1.88924 A19 1.72199 -0.00053 0.00000 0.00968 0.00965 1.73164 A20 2.07877 -0.00046 0.00000 -0.01639 -0.01638 2.06239 A21 2.03160 0.00004 0.00000 -0.00107 -0.00114 2.03046 A22 1.89888 0.00018 0.00000 -0.00777 -0.00785 1.89103 A23 1.83853 -0.00031 0.00000 0.00921 0.00926 1.84779 A24 1.86993 0.00093 0.00000 0.00862 0.00862 1.87855 A25 2.71960 -0.00049 0.00000 -0.01586 -0.01582 2.70379 A26 1.91711 -0.00093 0.00000 -0.00477 -0.00479 1.91233 A27 1.94059 -0.00055 0.00000 -0.00187 -0.00187 1.93872 A28 1.93208 -0.00100 0.00000 -0.00507 -0.00508 1.92700 A29 1.89630 0.00080 0.00000 0.00347 0.00347 1.89977 A30 1.88668 0.00086 0.00000 0.00291 0.00289 1.88957 A31 1.88979 0.00092 0.00000 0.00576 0.00576 1.89554 A32 1.91684 -0.00055 0.00000 -0.00462 -0.00463 1.91221 A33 1.91857 -0.00043 0.00000 0.00025 0.00025 1.91883 A34 1.95562 -0.00117 0.00000 -0.00434 -0.00434 1.95128 A35 1.89394 0.00061 0.00000 0.00310 0.00310 1.89704 A36 1.89483 0.00077 0.00000 0.00239 0.00237 1.89720 A37 1.88268 0.00086 0.00000 0.00361 0.00361 1.88630 A38 1.91650 0.00035 0.00000 0.00491 0.00483 1.92133 A39 1.73591 0.00133 0.00000 0.00961 0.00949 1.74539 A40 1.93448 -0.00437 0.00000 -0.00368 -0.00368 1.93080 A41 1.78216 -0.00126 0.00000 0.01175 0.01175 1.79391 D1 -1.03154 0.00077 0.00000 0.00898 0.00896 -1.02258 D2 1.16853 -0.00025 0.00000 -0.00438 -0.00440 1.16413 D3 -3.03376 -0.00044 0.00000 0.00557 0.00561 -3.02815 D4 1.05909 0.00074 0.00000 0.00746 0.00745 1.06654 D5 -3.02402 -0.00029 0.00000 -0.00589 -0.00591 -3.02993 D6 -0.94312 -0.00047 0.00000 0.00405 0.00409 -0.93903 D7 -3.12159 0.00075 0.00000 0.00772 0.00770 -3.11389 D8 -0.92152 -0.00028 0.00000 -0.00564 -0.00566 -0.92718 D9 1.15938 -0.00047 0.00000 0.00431 0.00435 1.16372 D10 1.46849 0.00038 0.00000 -0.01500 -0.01502 1.45347 D11 -0.58231 -0.00032 0.00000 -0.02052 -0.02052 -0.60283 D12 -2.68493 -0.00018 0.00000 -0.02283 -0.02284 -2.70777 D13 -0.71751 0.00026 0.00000 -0.00775 -0.00778 -0.72529 D14 -2.76831 -0.00045 0.00000 -0.01326 -0.01328 -2.78159 D15 1.41225 -0.00030 0.00000 -0.01558 -0.01560 1.39665 D16 -2.85656 0.00049 0.00000 -0.00466 -0.00473 -2.86129 D17 1.37582 -0.00022 0.00000 -0.01017 -0.01023 1.36560 D18 -0.72680 -0.00007 0.00000 -0.01249 -0.01255 -0.73935 D19 -1.04193 0.00026 0.00000 0.00905 0.00904 -1.03289 D20 1.04068 0.00040 0.00000 0.01015 0.01014 1.05082 D21 3.13389 0.00044 0.00000 0.01205 0.01204 -3.13726 D22 1.13788 -0.00067 0.00000 0.00044 0.00047 1.13835 D23 -3.06270 -0.00053 0.00000 0.00155 0.00157 -3.06112 D24 -0.96949 -0.00050 0.00000 0.00345 0.00347 -0.96602 D25 -3.04199 0.00018 0.00000 -0.00553 -0.00553 -3.04752 D26 -0.95938 0.00033 0.00000 -0.00442 -0.00443 -0.96381 D27 1.13383 0.00036 0.00000 -0.00252 -0.00254 1.13130 D28 -3.05859 0.00065 0.00000 0.01060 0.01056 -3.04803 D29 1.18256 0.00105 0.00000 0.00784 0.00782 1.19037 D30 -0.97463 0.00158 0.00000 0.01899 0.01898 -0.95565 D31 0.10869 0.00032 0.00000 0.01073 0.01058 0.11926 D32 -1.93771 0.00069 0.00000 0.02099 0.02096 -1.91675 D33 2.06323 -0.00035 0.00000 0.02694 0.02686 2.09009 D34 2.23194 -0.00006 0.00000 0.00221 0.00212 2.23406 D35 0.18554 0.00031 0.00000 0.01247 0.01250 0.19805 D36 -2.09670 -0.00073 0.00000 0.01842 0.01840 -2.07831 D37 -1.99866 0.00039 0.00000 0.00947 0.00938 -1.98927 D38 2.23813 0.00076 0.00000 0.01974 0.01977 2.25790 D39 -0.04412 -0.00028 0.00000 0.02568 0.02566 -0.01845 D40 0.26538 0.00011 0.00000 0.00575 0.00573 0.27112 D41 2.44463 -0.00061 0.00000 -0.01114 -0.01120 2.43343 D42 -1.83852 0.00039 0.00000 -0.00016 -0.00028 -1.83880 D43 0.96200 -0.00056 0.00000 -0.00477 -0.00471 0.95729 D44 3.06159 -0.00054 0.00000 -0.00477 -0.00472 3.05688 D45 -1.12022 -0.00041 0.00000 -0.00216 -0.00211 -1.12232 D46 -0.98952 0.00026 0.00000 -0.00185 -0.00189 -0.99141 D47 1.11008 0.00029 0.00000 -0.00186 -0.00190 1.10818 D48 -3.07173 0.00041 0.00000 0.00076 0.00071 -3.07102 D49 -2.96901 0.00006 0.00000 -0.01315 -0.01316 -2.98217 D50 -0.86941 0.00009 0.00000 -0.01316 -0.01317 -0.88258 D51 1.23196 0.00021 0.00000 -0.01054 -0.01056 1.22140 D52 -0.79715 0.00065 0.00000 -0.02409 -0.02412 -0.82127 D53 1.08942 -0.00017 0.00000 -0.00728 -0.00728 1.08214 D54 3.10944 0.00031 0.00000 -0.00786 -0.00783 3.10160 D55 0.13504 -0.00026 0.00000 -0.01623 -0.01632 0.11873 D56 -0.88031 0.00024 0.00000 0.00508 0.00521 -0.87511 D57 -1.20058 0.00118 0.00000 0.01394 0.01394 -1.18664 Item Value Threshold Converged? Maximum Force 0.017678 0.000450 NO RMS Force 0.003604 0.000300 NO Maximum Displacement 0.129370 0.001800 NO RMS Displacement 0.034056 0.001200 NO Predicted change in Energy=-2.015713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337117 -0.824713 -0.982918 2 1 0 -2.551221 -0.351421 -1.940876 3 1 0 -1.936620 -1.820358 -1.169691 4 1 0 -3.268330 -0.918753 -0.425931 5 6 0 -1.335222 0.011543 -0.207313 6 6 0 -0.023903 0.178932 -1.017221 7 1 0 -0.156296 1.003335 -1.720779 8 1 0 0.154340 -0.733320 -1.581519 9 6 0 1.196372 0.451077 -0.155687 10 1 0 0.662098 0.288312 1.019802 11 6 0 1.811903 1.821113 -0.210012 12 1 0 1.054024 2.570465 0.012438 13 1 0 2.621613 1.915265 0.510827 14 1 0 2.208713 2.021226 -1.208148 15 6 0 -1.931640 1.351751 0.201501 16 1 0 -2.242084 1.899719 -0.688237 17 1 0 -2.803132 1.192697 0.835325 18 1 0 -1.218696 1.959379 0.754247 19 8 0 -1.028899 -0.791245 0.940705 20 8 0 -0.205262 -0.088288 1.807409 21 1 0 1.409168 -1.835809 0.777604 22 8 0 2.226455 -0.476270 -0.236248 23 8 0 1.719899 -1.793738 -0.137812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089738 0.000000 3 H 1.089307 1.769247 0.000000 4 H 1.089145 1.769511 1.771870 0.000000 5 C 1.518117 2.148403 2.154927 2.156421 0.000000 6 C 2.521793 2.742581 2.771082 3.475751 1.550331 7 H 2.939759 2.760339 3.383266 3.880182 2.159652 8 H 2.563988 2.755911 2.392356 3.617242 2.159180 9 C 3.846752 4.227926 4.000408 4.677931 2.569986 10 H 3.774255 4.415913 3.999213 4.358373 2.360445 11 C 4.981179 5.172296 5.313447 5.776007 3.630282 12 H 4.900796 5.034942 5.442490 5.572213 3.507830 13 H 5.858990 6.156860 6.128336 6.603076 4.449318 14 H 5.367930 5.368735 5.651817 6.265249 4.195233 15 C 2.510828 2.806146 3.455788 2.708432 1.522827 16 H 2.741970 2.594668 3.763519 3.010941 2.149162 17 H 2.755562 3.186699 3.721483 2.503078 2.153365 18 H 3.466956 3.791980 4.301554 3.725248 2.175372 19 O 2.326560 3.288528 2.517301 2.626596 1.433962 20 O 3.587904 4.429719 3.854970 3.880705 2.312117 21 H 4.261033 5.027745 3.871239 4.916145 3.451731 22 O 4.637361 5.074202 4.473151 5.515835 3.595044 23 O 4.255889 4.855284 3.799423 5.072577 3.549314 6 7 8 9 10 6 C 0.000000 7 H 1.091862 0.000000 8 H 1.087385 1.769706 0.000000 9 C 1.518346 2.141077 2.126411 0.000000 10 H 2.152213 2.948187 2.840496 1.301428 0.000000 11 C 2.592012 2.612467 3.339711 1.502939 2.276833 12 H 2.818076 2.631503 3.776920 2.130806 2.525195 13 H 3.514048 3.678105 4.180951 2.149278 2.597254 14 H 2.900875 2.625292 3.456498 2.144266 3.218504 15 C 2.549559 2.639773 3.446447 3.274639 2.920274 16 H 2.826600 2.494025 3.670653 3.768973 3.734743 17 H 3.490525 3.684463 4.277537 4.186662 3.586052 18 H 2.781299 2.858054 3.819904 2.989233 2.529896 19 O 2.405147 3.326476 2.786578 2.774395 2.007777 20 O 2.843032 3.693528 3.468460 2.471688 1.230637 21 H 3.055203 4.093083 2.890594 2.479145 2.264654 22 O 2.470490 3.173415 2.483845 1.388357 2.146965 23 O 2.775902 3.721492 2.379022 2.305123 2.606519 11 12 13 14 15 11 C 0.000000 12 H 1.088758 0.000000 13 H 1.088166 1.770598 0.000000 14 H 1.092602 1.767711 1.771042 0.000000 15 C 3.795229 3.230356 4.598407 4.424685 0.000000 16 H 4.082853 3.435866 5.009347 4.482708 1.090082 17 H 4.773488 4.177683 5.482269 5.475476 1.089279 18 H 3.183307 2.467582 3.848269 3.949931 1.087672 19 O 4.027246 4.062183 4.564671 4.796842 2.440040 20 O 3.432893 3.446257 3.699537 4.401240 2.762796 21 H 3.809285 4.486296 3.951170 4.411259 4.653325 22 O 2.334633 3.273994 2.536476 2.679999 4.563227 23 O 3.616742 4.417265 3.871759 3.992306 4.831457 16 17 18 19 20 16 H 0.000000 17 H 1.770846 0.000000 18 H 1.769646 1.762048 0.000000 19 O 3.371432 2.663651 2.763462 0.000000 20 O 3.785376 3.055291 2.515779 1.386976 0.000000 21 H 5.425357 5.188319 4.616239 2.657420 2.592433 22 O 5.081089 5.406521 4.333882 3.475882 3.200049 23 O 5.444437 5.506687 4.849433 3.118345 3.224699 21 22 23 21 H 0.000000 22 O 1.882604 0.000000 23 O 0.967631 1.414924 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 -2.333422 -0.827554 -0.985299 2 1 0 -2.553066 -0.344868 -1.937298 3 1 0 -1.927153 -1.818474 -1.184333 4 1 0 -3.262532 -0.933761 -0.426989 5 6 0 -1.334753 0.006245 -0.202919 6 6 0 -0.026684 0.191053 -1.014295 7 1 0 -0.166154 1.022472 -1.708162 8 1 0 0.155801 -0.713638 -1.589309 9 6 0 1.194148 0.461205 -0.152923 10 1 0 0.664054 0.281827 1.022040 11 6 0 1.800878 1.835638 -0.193391 12 1 0 1.038884 2.577619 0.039468 13 1 0 2.611902 1.926794 0.526355 14 1 0 2.193749 2.049492 -1.190235 15 6 0 -1.938518 1.337958 0.222537 16 1 0 -2.254788 1.893933 -0.660154 17 1 0 -2.807292 1.166255 0.856790 18 1 0 -1.227946 1.943827 0.780246 19 8 0 -1.020305 -0.807464 0.935169 20 8 0 -0.198805 -0.109110 1.807603 21 1 0 1.423857 -1.834654 0.753956 22 8 0 2.229840 -0.458631 -0.246618 23 8 0 1.731869 -1.780307 -0.161733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8101479 1.0254329 0.9123955 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 623.8941738148 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 = 623.8777809452 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006595 -0.000449 -0.004061 Ang= -0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148388402 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000143997 0.000064342 -0.000147196 2 1 0.000025574 -0.000007193 -0.000002747 3 1 0.000002463 -0.000007793 0.000007069 4 1 -0.000029030 0.000010951 -0.000004121 5 6 -0.000317863 0.000198044 -0.000392326 6 6 0.000070912 0.000143188 -0.000332164 7 1 -0.000034220 -0.000129597 -0.000142833 8 1 -0.000006720 -0.000109922 0.000148117 9 6 0.000146284 0.000427071 -0.000268209 10 1 0.000072028 0.000039761 0.000265752 11 6 0.000001574 0.000169302 -0.000030172 12 1 -0.000020763 0.000003287 -0.000044605 13 1 -0.000020202 0.000003041 0.000051598 14 1 0.000056709 0.000029957 -0.000016506 15 6 0.000038065 0.000097973 0.000160424 16 1 0.000005624 -0.000030421 -0.000001915 17 1 -0.000012407 0.000004570 0.000019585 18 1 -0.000019797 0.000028752 -0.000078984 19 8 -0.000356386 -0.000777303 -0.000518903 20 8 0.000114185 0.000271101 0.001647270 21 1 -0.000173768 -0.000152047 0.000379330 22 8 0.001006605 0.001319198 -0.000678374 23 8 -0.000404867 -0.001596261 -0.000020088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647270 RMS 0.000397692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859405 RMS 0.000263874 Search for a saddle point. Step number 2 out of a maximum of 131 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 --- -0.06371 0.00038 0.00109 0.00177 0.00193 Eigenvalues --- 0.00281 0.00981 0.01459 0.02137 0.02632 Eigenvalues --- 0.03133 0.03442 0.03596 0.03938 0.04315 Eigenvalues --- 0.04331 0.04378 0.04435 0.04496 0.04591 Eigenvalues --- 0.05324 0.06127 0.06773 0.07520 0.08867 Eigenvalues --- 0.09764 0.11270 0.12029 0.12075 0.12367 Eigenvalues --- 0.12601 0.13834 0.14241 0.14351 0.14723 Eigenvalues --- 0.15117 0.15873 0.17013 0.17907 0.18915 Eigenvalues --- 0.21253 0.22537 0.23724 0.24690 0.26549 Eigenvalues --- 0.27521 0.29023 0.29437 0.31209 0.31884 Eigenvalues --- 0.32296 0.32564 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33414 0.33741 0.33802 0.33912 Eigenvalues --- 0.34055 0.43912 0.46580 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.70574 -0.65099 -0.12743 -0.09697 -0.07652 A19 D33 D39 D36 R13 1 0.06883 0.06570 0.06349 0.05737 0.05723 RFO step: Lambda0=1.964399734D-07 Lambda=-2.36154837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09082432 RMS(Int)= 0.00221645 Iteration 2 RMS(Cart)= 0.00352397 RMS(Int)= 0.00049546 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00049546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 -0.00001 0.00000 -0.00025 -0.00025 2.05906 R2 2.05849 0.00001 0.00000 -0.00020 -0.00020 2.05830 R3 2.05818 0.00002 0.00000 -0.00017 -0.00017 2.05801 R4 2.86883 0.00014 0.00000 0.00044 0.00044 2.86927 R5 2.92970 0.00022 0.00000 -0.00633 -0.00700 2.92270 R6 2.87773 0.00011 0.00000 0.00020 0.00020 2.87792 R7 2.70980 0.00059 0.00000 0.00319 0.00334 2.71313 R8 2.06332 0.00000 0.00000 0.00125 0.00125 2.06457 R9 2.05486 0.00001 0.00000 -0.00061 -0.00061 2.05425 R10 2.86926 0.00034 0.00000 -0.00019 -0.00065 2.86860 R11 2.45934 0.00100 0.00000 0.02095 0.02133 2.48067 R12 2.84014 0.00020 0.00000 0.00045 0.00045 2.84060 R13 2.62361 0.00062 0.00000 -0.00023 -0.00023 2.62338 R14 2.32557 0.00080 0.00000 -0.00315 -0.00262 2.32294 R15 2.05745 0.00001 0.00000 -0.00081 -0.00081 2.05664 R16 2.05633 0.00002 0.00000 0.00000 0.00000 2.05634 R17 2.06472 0.00004 0.00000 0.00019 0.00019 2.06491 R18 2.05996 -0.00002 0.00000 -0.00007 -0.00007 2.05988 R19 2.05844 0.00002 0.00000 -0.00011 -0.00011 2.05833 R20 2.05540 -0.00004 0.00000 -0.00094 -0.00094 2.05446 R21 2.62100 0.00120 0.00000 0.00803 0.00831 2.62932 R22 1.82856 0.00042 0.00000 0.00172 0.00172 1.83028 R23 2.67382 0.00186 0.00000 0.01152 0.01152 2.68534 A1 1.89492 0.00000 0.00000 -0.00009 -0.00009 1.89483 A2 1.89555 0.00000 0.00000 0.00043 0.00043 1.89597 A3 1.91722 -0.00002 0.00000 -0.00047 -0.00047 1.91675 A4 1.89982 0.00000 0.00000 -0.00079 -0.00079 1.89902 A5 1.92671 0.00000 0.00000 0.00075 0.00075 1.92745 A6 1.92896 0.00002 0.00000 0.00017 0.00017 1.92912 A7 1.92921 -0.00002 0.00000 -0.00238 -0.00179 1.92742 A8 1.94279 -0.00004 0.00000 -0.00294 -0.00333 1.93946 A9 1.81483 0.00006 0.00000 0.00335 0.00357 1.81839 A10 1.95681 0.00002 0.00000 0.00951 0.00959 1.96639 A11 1.87339 -0.00002 0.00000 -0.01302 -0.01404 1.85935 A12 1.94061 0.00000 0.00000 0.00460 0.00510 1.94571 A13 1.89187 -0.00010 0.00000 0.00659 0.00791 1.89978 A14 1.89565 -0.00006 0.00000 -0.00880 -0.00828 1.88738 A15 1.98528 0.00017 0.00000 -0.00946 -0.01262 1.97265 A16 1.89539 0.00002 0.00000 0.00318 0.00272 1.89811 A17 1.90471 0.00000 0.00000 0.00821 0.00905 1.91376 A18 1.88924 -0.00005 0.00000 0.00066 0.00153 1.89077 A19 1.73164 0.00009 0.00000 -0.00930 -0.01034 1.72130 A20 2.06239 -0.00008 0.00000 0.00172 0.00226 2.06465 A21 2.03046 -0.00005 0.00000 -0.00020 -0.00011 2.03034 A22 1.89103 -0.00001 0.00000 0.00497 0.00514 1.89617 A23 1.84779 0.00003 0.00000 0.00351 0.00411 1.85190 A24 1.87855 0.00005 0.00000 -0.00039 -0.00075 1.87780 A25 2.70379 -0.00003 0.00000 0.01144 0.00995 2.71373 A26 1.91233 -0.00002 0.00000 0.00199 0.00199 1.91432 A27 1.93872 -0.00003 0.00000 0.00125 0.00125 1.93997 A28 1.92700 0.00007 0.00000 -0.00189 -0.00189 1.92511 A29 1.89977 0.00001 0.00000 0.00073 0.00073 1.90050 A30 1.88957 -0.00002 0.00000 -0.00162 -0.00162 1.88795 A31 1.89554 -0.00001 0.00000 -0.00054 -0.00054 1.89501 A32 1.91221 -0.00006 0.00000 -0.00115 -0.00115 1.91106 A33 1.91883 0.00002 0.00000 -0.00155 -0.00155 1.91727 A34 1.95128 0.00005 0.00000 0.00489 0.00489 1.95617 A35 1.89704 0.00001 0.00000 -0.00042 -0.00042 1.89662 A36 1.89720 -0.00002 0.00000 0.00031 0.00031 1.89751 A37 1.88630 0.00000 0.00000 -0.00219 -0.00219 1.88411 A38 1.92133 0.00027 0.00000 0.00176 0.00120 1.92252 A39 1.74539 -0.00043 0.00000 0.00510 0.00419 1.74959 A40 1.93080 0.00028 0.00000 -0.00443 -0.00443 1.92638 A41 1.79391 0.00026 0.00000 -0.00233 -0.00233 1.79158 D1 -1.02258 0.00002 0.00000 0.00414 0.00379 -1.01879 D2 1.16413 0.00001 0.00000 0.01258 0.01249 1.17662 D3 -3.02815 0.00002 0.00000 0.01852 0.01896 -3.00919 D4 1.06654 0.00001 0.00000 0.00420 0.00385 1.07039 D5 -3.02993 0.00000 0.00000 0.01263 0.01254 -3.01739 D6 -0.93903 0.00001 0.00000 0.01858 0.01901 -0.92001 D7 -3.11389 0.00002 0.00000 0.00381 0.00346 -3.11043 D8 -0.92718 0.00001 0.00000 0.01224 0.01215 -0.91502 D9 1.16372 0.00002 0.00000 0.01819 0.01862 1.18235 D10 1.45347 -0.00012 0.00000 -0.12010 -0.12000 1.33347 D11 -0.60283 -0.00007 0.00000 -0.12269 -0.12302 -0.72585 D12 -2.70777 -0.00007 0.00000 -0.11111 -0.11116 -2.81893 D13 -0.72529 -0.00008 0.00000 -0.12148 -0.12139 -0.84668 D14 -2.78159 -0.00002 0.00000 -0.12407 -0.12441 -2.90600 D15 1.39665 -0.00003 0.00000 -0.11249 -0.11256 1.28410 D16 -2.86129 -0.00008 0.00000 -0.12434 -0.12415 -2.98545 D17 1.36560 -0.00002 0.00000 -0.12693 -0.12717 1.23842 D18 -0.73935 -0.00003 0.00000 -0.11535 -0.11532 -0.85466 D19 -1.03289 0.00004 0.00000 -0.00534 -0.00541 -1.03830 D20 1.05082 0.00003 0.00000 -0.00751 -0.00757 1.04325 D21 -3.13726 0.00007 0.00000 -0.00813 -0.00820 3.13773 D22 1.13835 0.00000 0.00000 -0.00356 -0.00309 1.13526 D23 -3.06112 -0.00001 0.00000 -0.00573 -0.00525 -3.06638 D24 -0.96602 0.00003 0.00000 -0.00635 -0.00588 -0.97189 D25 -3.04752 -0.00001 0.00000 -0.01050 -0.01091 -3.05843 D26 -0.96381 -0.00002 0.00000 -0.01267 -0.01308 -0.97689 D27 1.13130 0.00002 0.00000 -0.01329 -0.01370 1.11759 D28 -3.04803 0.00009 0.00000 0.01532 0.01478 -3.03325 D29 1.19037 0.00010 0.00000 0.02215 0.02125 1.21163 D30 -0.95565 0.00008 0.00000 0.01615 0.01556 -0.94009 D31 0.11926 0.00005 0.00000 0.11299 0.11237 0.23164 D32 -1.91675 0.00004 0.00000 0.11248 0.11212 -1.80462 D33 2.09009 0.00012 0.00000 0.11142 0.11094 2.20102 D34 2.23406 0.00005 0.00000 0.12104 0.12051 2.35457 D35 0.19805 0.00004 0.00000 0.12053 0.12026 0.31831 D36 -2.07831 0.00011 0.00000 0.11947 0.11907 -1.95924 D37 -1.98927 0.00005 0.00000 0.12981 0.12978 -1.85950 D38 2.25790 0.00004 0.00000 0.12929 0.12953 2.38743 D39 -0.01845 0.00011 0.00000 0.12824 0.12834 0.10989 D40 0.27112 -0.00002 0.00000 -0.04364 -0.04399 0.22713 D41 2.43343 -0.00007 0.00000 -0.04434 -0.04455 2.38888 D42 -1.83880 -0.00001 0.00000 -0.04069 -0.04090 -1.87970 D43 0.95729 0.00003 0.00000 -0.06373 -0.06412 0.89317 D44 3.05688 0.00002 0.00000 -0.06071 -0.06110 2.99578 D45 -1.12232 0.00003 0.00000 -0.06182 -0.06221 -1.18454 D46 -0.99141 -0.00002 0.00000 -0.05642 -0.05592 -1.04732 D47 1.10818 -0.00004 0.00000 -0.05341 -0.05290 1.05528 D48 -3.07102 -0.00003 0.00000 -0.05452 -0.05401 -3.12503 D49 -2.98217 -0.00007 0.00000 -0.06278 -0.06290 -3.04507 D50 -0.88258 -0.00009 0.00000 -0.05976 -0.05988 -0.94246 D51 1.22140 -0.00008 0.00000 -0.06087 -0.06099 1.16041 D52 -0.82127 -0.00020 0.00000 -0.05199 -0.05154 -0.87281 D53 1.08214 -0.00010 0.00000 -0.06117 -0.06157 1.02057 D54 3.10160 -0.00007 0.00000 -0.05392 -0.05398 3.04762 D55 0.11873 -0.00012 0.00000 -0.04476 -0.04477 0.07396 D56 -0.87511 0.00010 0.00000 0.04981 0.05052 -0.82458 D57 -1.18664 -0.00001 0.00000 0.00984 0.00984 -1.17680 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.286272 0.001800 NO RMS Displacement 0.091236 0.001200 NO Predicted change in Energy=-1.553647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384174 -0.761708 -1.002308 2 1 0 -2.566006 -0.266522 -1.955708 3 1 0 -2.047610 -1.778867 -1.198459 4 1 0 -3.320327 -0.802547 -0.447344 5 6 0 -1.332787 0.002504 -0.217482 6 6 0 -0.018165 0.097665 -1.026659 7 1 0 -0.137298 0.854094 -1.805908 8 1 0 0.159180 -0.865396 -1.498638 9 6 0 1.185530 0.436517 -0.166065 10 1 0 0.649729 0.225518 1.013604 11 6 0 1.718238 1.841526 -0.207518 12 1 0 0.906116 2.546534 -0.040547 13 1 0 2.480284 1.995156 0.553922 14 1 0 2.156512 2.052085 -1.186080 15 6 0 -1.854920 1.365788 0.216285 16 1 0 -2.132917 1.945734 -0.663813 17 1 0 -2.735960 1.241641 0.844588 18 1 0 -1.115079 1.925235 0.783382 19 8 0 -1.056862 -0.838758 0.912765 20 8 0 -0.202204 -0.188224 1.797236 21 1 0 1.560656 -1.798306 0.827177 22 8 0 2.269538 -0.425997 -0.256536 23 8 0 1.844688 -1.772774 -0.098429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089607 0.000000 3 H 1.089203 1.768996 0.000000 4 H 1.089053 1.769601 1.771210 0.000000 5 C 1.518350 2.148170 2.155591 2.156679 0.000000 6 C 2.517362 2.736286 2.769393 3.471349 1.546626 7 H 2.881846 2.678963 3.309195 3.836904 2.162752 8 H 2.593404 2.827402 2.407169 3.635401 2.149552 9 C 3.857179 4.215579 4.053019 4.681575 2.555959 10 H 3.774001 4.404529 4.023236 4.353463 2.344286 11 C 4.923240 5.084760 5.317031 5.695242 3.562422 12 H 4.763975 4.861765 5.364174 5.407833 3.393535 13 H 5.803887 6.072766 6.149465 6.517421 4.370954 14 H 5.345000 5.316996 5.687794 6.220163 4.161030 15 C 2.508250 2.808494 3.453620 2.699907 1.522931 16 H 2.740063 2.598198 3.763745 3.001641 2.148386 17 H 2.747396 3.185137 3.710975 2.487826 2.152289 18 H 3.466836 3.796263 4.303218 3.717339 2.178536 19 O 2.331351 3.291369 2.514490 2.640925 1.435728 20 O 3.595459 4.436021 3.861329 3.890787 2.318121 21 H 4.470261 5.207702 4.138015 5.141978 3.564582 22 O 4.725030 5.127875 4.621174 5.605782 3.627931 23 O 4.441005 5.017221 4.044761 5.266922 3.641721 6 7 8 9 10 6 C 0.000000 7 H 1.092523 0.000000 8 H 1.087061 1.771711 0.000000 9 C 1.518000 2.147866 2.126998 0.000000 10 H 2.150605 2.994022 2.782462 1.312716 0.000000 11 C 2.593672 2.640622 3.380100 1.503179 2.290050 12 H 2.797083 2.658866 3.784866 2.132135 2.562046 13 H 3.512970 3.704397 4.217023 2.150378 2.587249 14 H 2.928206 2.661002 3.549468 2.143198 3.231927 15 C 2.554744 2.702096 3.460599 3.202198 2.865170 16 H 2.831818 2.545300 3.721974 3.679345 3.676410 17 H 3.492371 3.732073 4.279269 4.128889 3.538921 18 H 2.796334 2.967798 3.823477 2.900092 2.461013 19 O 2.391055 3.332046 2.700802 2.796161 2.013779 20 O 2.844290 3.751438 3.384073 2.484081 1.229249 21 H 3.086113 4.105047 2.871215 2.474204 2.227197 22 O 2.469999 3.135609 2.487870 1.388233 2.159053 23 O 2.798280 3.707315 2.371678 2.306519 2.580255 11 12 13 14 15 11 C 0.000000 12 H 1.088328 0.000000 13 H 1.088167 1.770711 0.000000 14 H 1.092705 1.766413 1.770784 0.000000 15 C 3.629517 3.013876 4.393644 4.304558 0.000000 16 H 3.879492 3.159928 4.771473 4.322416 1.090043 17 H 4.615914 3.968744 5.278397 5.358798 1.089223 18 H 3.002761 2.269383 3.603357 3.820757 1.087173 19 O 4.017478 4.027690 4.546563 4.804986 2.445813 20 O 3.439044 3.476309 3.675422 4.413922 2.765109 21 H 3.787321 4.478728 3.912894 4.385631 4.695832 22 O 2.334094 3.277425 2.561882 2.649098 4.521638 23 O 3.618155 4.420485 3.876447 3.988704 4.861761 16 17 18 19 20 16 H 0.000000 17 H 1.770503 0.000000 18 H 1.769404 1.760200 0.000000 19 O 3.375928 2.674337 2.767632 0.000000 20 O 3.786581 3.061367 2.515541 1.391375 0.000000 21 H 5.466568 5.263315 4.585437 2.789168 2.577025 22 O 5.017230 5.389666 4.250336 3.550010 3.222426 23 O 5.474331 5.564019 4.817996 3.211525 3.208444 21 22 23 21 H 0.000000 22 O 1.886844 0.000000 23 O 0.968542 1.421021 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 -2.384197 -0.752678 -1.015730 2 1 0 -2.587723 -0.209244 -1.937955 3 1 0 -2.026578 -1.749059 -1.272047 4 1 0 -3.313055 -0.846535 -0.454972 5 6 0 -1.342090 -0.009170 -0.199276 6 6 0 -0.038905 0.162045 -1.014412 7 1 0 -0.183837 0.957952 -1.748669 8 1 0 0.155296 -0.768618 -1.541531 9 6 0 1.166032 0.480310 -0.147719 10 1 0 0.648116 0.191000 1.023299 11 6 0 1.665925 1.897558 -0.115143 12 1 0 0.839735 2.572829 0.099042 13 1 0 2.432518 2.026127 0.646377 14 1 0 2.088553 2.172868 -1.084470 15 6 0 -1.890556 1.315018 0.315535 16 1 0 -2.191357 1.936689 -0.527814 17 1 0 -2.761609 1.135192 0.944293 18 1 0 -1.157580 1.859025 0.906084 19 8 0 -1.034642 -0.905743 0.879125 20 8 0 -0.185510 -0.285909 1.790554 21 1 0 1.603083 -1.797239 0.714510 22 8 0 2.268465 -0.350078 -0.297008 23 8 0 1.876335 -1.713205 -0.210879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8179228 1.0165391 0.9052760 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 623.0703996598 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 = 623.0538945687 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.027019 -0.002944 -0.012367 Ang= -3.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148217575 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099049 -0.000288118 0.000244242 2 1 -0.000067993 0.000033131 -0.000006849 3 1 0.000023399 -0.000057248 -0.000063233 4 1 -0.000033857 -0.000055927 0.000029700 5 6 -0.000202427 -0.000280491 -0.000193079 6 6 0.000227857 0.000513848 0.000636031 7 1 0.000097008 0.000255802 0.000197100 8 1 0.000031106 0.000030329 -0.000318639 9 6 0.000321020 -0.000342040 -0.000797742 10 1 -0.000346452 -0.000477186 0.000518994 11 6 0.000011400 0.000063582 -0.000038886 12 1 0.000283581 0.000045493 -0.000074053 13 1 0.000096572 -0.000045703 -0.000050550 14 1 0.000018057 -0.000029121 -0.000044355 15 6 -0.000219737 -0.000140146 0.000127135 16 1 0.000018431 0.000084747 -0.000063100 17 1 -0.000070163 -0.000033193 -0.000049085 18 1 -0.000406118 -0.000121164 0.000103963 19 8 0.000196391 0.000630517 0.000757362 20 8 0.000169822 0.000354959 -0.001368393 21 1 0.000008896 0.000071165 -0.000209537 22 8 -0.000667375 -0.001286108 0.001080251 23 8 0.000411531 0.001072870 -0.000417278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368393 RMS 0.000399121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280379 RMS 0.000290059 Search for a saddle point. Step number 3 out of a maximum of 131 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 --- -0.06364 0.00085 0.00144 0.00178 0.00264 Eigenvalues --- 0.00333 0.00982 0.01461 0.02141 0.02637 Eigenvalues --- 0.03143 0.03462 0.03598 0.03943 0.04315 Eigenvalues --- 0.04333 0.04378 0.04436 0.04497 0.04594 Eigenvalues --- 0.05328 0.06126 0.06772 0.07518 0.08869 Eigenvalues --- 0.09766 0.11307 0.12031 0.12076 0.12367 Eigenvalues --- 0.12600 0.13839 0.14242 0.14364 0.14725 Eigenvalues --- 0.15117 0.15873 0.17002 0.17904 0.18929 Eigenvalues --- 0.21257 0.22537 0.23711 0.24686 0.26546 Eigenvalues --- 0.27520 0.29025 0.29453 0.31212 0.31883 Eigenvalues --- 0.32296 0.32564 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33415 0.33741 0.33802 0.33912 Eigenvalues --- 0.34056 0.43918 0.46583 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.70605 -0.65174 -0.12680 -0.09472 -0.07718 A19 D33 D39 R13 D36 1 0.06831 0.06291 0.06021 0.05730 0.05425 RFO step: Lambda0=5.314113144D-06 Lambda=-4.79738833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06110667 RMS(Int)= 0.00091082 Iteration 2 RMS(Cart)= 0.00154441 RMS(Int)= 0.00023204 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00023204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00003 0.00000 0.00019 0.00019 2.05925 R2 2.05830 0.00007 0.00000 0.00020 0.00020 2.05850 R3 2.05801 0.00005 0.00000 0.00016 0.00016 2.05818 R4 2.86927 0.00007 0.00000 0.00005 0.00005 2.86931 R5 2.92270 0.00063 0.00000 0.00628 0.00598 2.92868 R6 2.87792 0.00008 0.00000 -0.00028 -0.00028 2.87764 R7 2.71313 -0.00027 0.00000 -0.00076 -0.00070 2.71243 R8 2.06457 0.00003 0.00000 -0.00084 -0.00084 2.06373 R9 2.05425 0.00012 0.00000 0.00060 0.00060 2.05485 R10 2.86860 -0.00020 0.00000 0.00093 0.00074 2.86934 R11 2.48067 0.00002 0.00000 -0.01397 -0.01378 2.46689 R12 2.84060 0.00018 0.00000 0.00033 0.00033 2.84093 R13 2.62338 -0.00013 0.00000 0.00138 0.00138 2.62476 R14 2.32294 -0.00065 0.00000 0.00565 0.00590 2.32884 R15 2.05664 -0.00019 0.00000 0.00022 0.00022 2.05686 R16 2.05634 0.00003 0.00000 0.00009 0.00009 2.05642 R17 2.06491 0.00004 0.00000 -0.00003 -0.00003 2.06488 R18 2.05988 0.00009 0.00000 0.00016 0.00016 2.06004 R19 2.05833 0.00003 0.00000 0.00015 0.00015 2.05848 R20 2.05446 -0.00028 0.00000 0.00020 0.00020 2.05466 R21 2.62932 -0.00057 0.00000 -0.00481 -0.00472 2.62459 R22 1.83028 -0.00021 0.00000 -0.00083 -0.00083 1.82945 R23 2.68534 -0.00128 0.00000 -0.00503 -0.00503 2.68031 A1 1.89483 -0.00002 0.00000 0.00000 0.00000 1.89483 A2 1.89597 -0.00003 0.00000 -0.00035 -0.00035 1.89563 A3 1.91675 0.00003 0.00000 0.00010 0.00010 1.91686 A4 1.89902 -0.00002 0.00000 0.00055 0.00055 1.89957 A5 1.92745 0.00002 0.00000 -0.00027 -0.00027 1.92718 A6 1.92912 0.00002 0.00000 -0.00003 -0.00003 1.92910 A7 1.92742 -0.00008 0.00000 0.00008 0.00037 1.92779 A8 1.93946 -0.00037 0.00000 0.00201 0.00182 1.94129 A9 1.81839 0.00023 0.00000 -0.00235 -0.00224 1.81615 A10 1.96639 0.00068 0.00000 -0.00343 -0.00340 1.96300 A11 1.85935 -0.00033 0.00000 0.00864 0.00816 1.86751 A12 1.94571 -0.00017 0.00000 -0.00463 -0.00440 1.94131 A13 1.89978 0.00013 0.00000 -0.00428 -0.00369 1.89609 A14 1.88738 -0.00032 0.00000 0.00180 0.00207 1.88944 A15 1.97265 0.00048 0.00000 0.01298 0.01154 1.98419 A16 1.89811 0.00007 0.00000 -0.00178 -0.00201 1.89610 A17 1.91376 -0.00007 0.00000 -0.00478 -0.00441 1.90935 A18 1.89077 -0.00032 0.00000 -0.00428 -0.00386 1.88691 A19 1.72130 -0.00041 0.00000 0.00788 0.00741 1.72871 A20 2.06465 0.00047 0.00000 -0.00139 -0.00113 2.06351 A21 2.03034 0.00000 0.00000 -0.00100 -0.00099 2.02936 A22 1.89617 0.00016 0.00000 -0.00323 -0.00315 1.89303 A23 1.85190 0.00012 0.00000 -0.00129 -0.00102 1.85088 A24 1.87780 -0.00034 0.00000 -0.00061 -0.00077 1.87703 A25 2.71373 0.00005 0.00000 -0.00660 -0.00732 2.70641 A26 1.91432 0.00037 0.00000 -0.00077 -0.00077 1.91355 A27 1.93997 -0.00007 0.00000 -0.00077 -0.00077 1.93920 A28 1.92511 -0.00012 0.00000 0.00058 0.00058 1.92569 A29 1.90050 -0.00007 0.00000 -0.00010 -0.00011 1.90039 A30 1.88795 -0.00010 0.00000 0.00127 0.00127 1.88922 A31 1.89501 0.00000 0.00000 -0.00016 -0.00015 1.89485 A32 1.91106 0.00002 0.00000 0.00083 0.00083 1.91189 A33 1.91727 -0.00013 0.00000 0.00054 0.00054 1.91781 A34 1.95617 0.00028 0.00000 -0.00283 -0.00283 1.95334 A35 1.89662 0.00000 0.00000 -0.00001 -0.00001 1.89661 A36 1.89751 -0.00005 0.00000 0.00007 0.00007 1.89758 A37 1.88411 -0.00013 0.00000 0.00145 0.00145 1.88556 A38 1.92252 -0.00018 0.00000 -0.00017 -0.00055 1.92198 A39 1.74959 0.00040 0.00000 -0.00286 -0.00337 1.74622 A40 1.92638 0.00024 0.00000 0.00349 0.00349 1.92987 A41 1.79158 -0.00009 0.00000 0.00172 0.00172 1.79329 D1 -1.01879 -0.00032 0.00000 -0.00473 -0.00489 -1.02368 D2 1.17662 0.00023 0.00000 -0.00765 -0.00770 1.16893 D3 -3.00919 -0.00003 0.00000 -0.01352 -0.01332 -3.02251 D4 1.07039 -0.00032 0.00000 -0.00484 -0.00500 1.06539 D5 -3.01739 0.00024 0.00000 -0.00776 -0.00781 -3.02519 D6 -0.92001 -0.00002 0.00000 -0.01363 -0.01343 -0.93344 D7 -3.11043 -0.00032 0.00000 -0.00435 -0.00451 -3.11495 D8 -0.91502 0.00024 0.00000 -0.00727 -0.00731 -0.92234 D9 1.18235 -0.00002 0.00000 -0.01314 -0.01294 1.16941 D10 1.33347 0.00011 0.00000 0.07699 0.07704 1.41050 D11 -0.72585 0.00013 0.00000 0.08046 0.08031 -0.64554 D12 -2.81893 0.00044 0.00000 0.07651 0.07648 -2.74246 D13 -0.84668 0.00015 0.00000 0.07684 0.07689 -0.76980 D14 -2.90600 0.00017 0.00000 0.08032 0.08016 -2.82584 D15 1.28410 0.00048 0.00000 0.07636 0.07633 1.36043 D16 -2.98545 0.00017 0.00000 0.07883 0.07890 -2.90654 D17 1.23842 0.00019 0.00000 0.08230 0.08217 1.32060 D18 -0.85466 0.00051 0.00000 0.07835 0.07834 -0.77632 D19 -1.03830 -0.00008 0.00000 -0.00549 -0.00552 -1.04382 D20 1.04325 -0.00014 0.00000 -0.00466 -0.00469 1.03856 D21 3.13773 -0.00021 0.00000 -0.00430 -0.00434 3.13339 D22 1.13526 0.00005 0.00000 -0.00643 -0.00620 1.12907 D23 -3.06638 -0.00002 0.00000 -0.00560 -0.00537 -3.07174 D24 -0.97189 -0.00009 0.00000 -0.00524 -0.00501 -0.97691 D25 -3.05843 -0.00003 0.00000 -0.00096 -0.00116 -3.05959 D26 -0.97689 -0.00010 0.00000 -0.00013 -0.00033 -0.97722 D27 1.11759 -0.00017 0.00000 0.00022 0.00003 1.11762 D28 -3.03325 -0.00040 0.00000 -0.01048 -0.01074 -3.04400 D29 1.21163 -0.00027 0.00000 -0.01324 -0.01366 1.19797 D30 -0.94009 -0.00079 0.00000 -0.01190 -0.01217 -0.95226 D31 0.23164 -0.00043 0.00000 -0.07198 -0.07224 0.15940 D32 -1.80462 -0.00056 0.00000 -0.07278 -0.07294 -1.87756 D33 2.20102 -0.00054 0.00000 -0.06913 -0.06935 2.13167 D34 2.35457 0.00002 0.00000 -0.07207 -0.07230 2.28226 D35 0.31831 -0.00011 0.00000 -0.07287 -0.07300 0.24531 D36 -1.95924 -0.00009 0.00000 -0.06922 -0.06942 -2.02865 D37 -1.85950 -0.00012 0.00000 -0.07945 -0.07945 -1.93895 D38 2.38743 -0.00025 0.00000 -0.08026 -0.08015 2.30728 D39 0.10989 -0.00023 0.00000 -0.07661 -0.07656 0.03332 D40 0.22713 -0.00004 0.00000 0.00968 0.00948 0.23661 D41 2.38888 0.00035 0.00000 0.01079 0.01067 2.39955 D42 -1.87970 0.00009 0.00000 0.00788 0.00776 -1.87194 D43 0.89317 -0.00009 0.00000 0.02500 0.02483 0.91800 D44 2.99578 0.00002 0.00000 0.02387 0.02370 3.01947 D45 -1.18454 -0.00011 0.00000 0.02356 0.02339 -1.16115 D46 -1.04732 0.00005 0.00000 0.01806 0.01829 -1.02903 D47 1.05528 0.00015 0.00000 0.01693 0.01716 1.07244 D48 -3.12503 0.00002 0.00000 0.01662 0.01685 -3.10818 D49 -3.04507 0.00001 0.00000 0.02150 0.02145 -3.02362 D50 -0.94246 0.00011 0.00000 0.02037 0.02032 -0.92214 D51 1.16041 -0.00002 0.00000 0.02006 0.02001 1.18042 D52 -0.87281 0.00065 0.00000 0.03195 0.03216 -0.84065 D53 1.02057 0.00022 0.00000 0.04022 0.04004 1.06061 D54 3.04762 0.00031 0.00000 0.03558 0.03555 3.08317 D55 0.07396 0.00055 0.00000 0.05186 0.05177 0.12572 D56 -0.82458 -0.00060 0.00000 -0.04097 -0.04061 -0.86520 D57 -1.17680 0.00012 0.00000 -0.00423 -0.00423 -1.18103 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.186434 0.001800 NO RMS Displacement 0.060938 0.001200 NO Predicted change in Energy=-2.657901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353909 -0.803790 -0.988146 2 1 0 -2.558104 -0.323343 -1.944671 3 1 0 -1.972888 -1.806475 -1.178002 4 1 0 -3.287136 -0.881663 -0.432044 5 6 0 -1.336420 0.010917 -0.209409 6 6 0 -0.022463 0.152972 -1.018843 7 1 0 -0.149251 0.951705 -1.752727 8 1 0 0.154240 -0.780366 -1.548040 9 6 0 1.194606 0.446145 -0.159598 10 1 0 0.662417 0.265442 1.018643 11 6 0 1.783703 1.828391 -0.209000 12 1 0 1.004773 2.564950 -0.020690 13 1 0 2.568077 1.946959 0.535920 14 1 0 2.208861 2.024881 -1.196217 15 6 0 -1.911466 1.357781 0.207898 16 1 0 -2.204342 1.919848 -0.679054 17 1 0 -2.791629 1.207525 0.831848 18 1 0 -1.194384 1.947482 0.773779 19 8 0 -1.038865 -0.803971 0.934125 20 8 0 -0.204735 -0.116796 1.806474 21 1 0 1.465976 -1.828374 0.787549 22 8 0 2.243710 -0.459626 -0.250054 23 8 0 1.765394 -1.789696 -0.132274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089708 0.000000 3 H 1.089312 1.769164 0.000000 4 H 1.089140 1.769533 1.771716 0.000000 5 C 1.518375 2.148343 2.155500 2.156747 0.000000 6 C 2.520313 2.741078 2.769282 3.474607 1.549789 7 H 2.920079 2.732245 3.356117 3.866751 2.162472 8 H 2.569988 2.779028 2.390502 3.619223 2.154096 9 C 3.852375 4.226279 4.018018 4.682234 2.568657 10 H 3.777391 4.415841 4.007858 4.361114 2.359712 11 C 4.965408 5.147213 5.316314 5.753916 3.610869 12 H 4.854392 4.973734 5.414351 5.519858 3.469853 13 H 5.840834 6.130688 6.135646 6.574311 4.421410 14 H 5.372481 5.366405 5.671565 6.264020 4.195100 15 C 2.509714 2.806755 3.454997 2.705014 1.522782 16 H 2.745198 2.599777 3.766697 3.013622 2.148923 17 H 2.747611 3.179175 3.714032 2.491517 2.152608 18 H 3.466753 3.795570 4.302059 3.719904 2.176492 19 O 2.329049 3.290374 2.517637 2.631953 1.435357 20 O 3.591770 4.433069 3.858559 3.885509 2.315341 21 H 4.335249 5.091499 3.961017 4.997573 3.497190 22 O 4.669189 5.093890 4.522697 5.549909 3.611148 23 O 4.321248 4.911986 3.881827 5.142222 3.587395 6 7 8 9 10 6 C 0.000000 7 H 1.092078 0.000000 8 H 1.087379 1.770332 0.000000 9 C 1.518391 2.144668 2.124726 0.000000 10 H 2.152455 2.968207 2.817769 1.305424 0.000000 11 C 2.593282 2.624497 3.354667 1.503356 2.281928 12 H 2.805202 2.633303 3.774565 2.131822 2.546597 13 H 3.513769 3.689486 4.196165 2.150025 2.586901 14 H 2.917930 2.649925 3.494948 2.143758 3.223774 15 C 2.554366 2.667274 3.452844 3.257885 2.911251 16 H 2.828056 2.512663 3.689065 3.740920 3.719884 17 H 3.493626 3.705083 4.277116 4.177648 3.585087 18 H 2.794130 2.909830 3.827635 2.971949 2.517325 19 O 2.400604 3.330614 2.754124 2.783418 2.011255 20 O 2.844014 3.716542 3.438306 2.478003 1.232370 21 H 3.066633 4.097658 2.876447 2.478743 2.254591 22 O 2.470193 3.158503 2.480630 1.388964 2.153092 23 O 2.785031 3.715779 2.370434 2.307711 2.600915 11 12 13 14 15 11 C 0.000000 12 H 1.088445 0.000000 13 H 1.088212 1.770776 0.000000 14 H 1.092688 1.767305 1.770708 0.000000 15 C 3.748273 3.164484 4.530014 4.403823 0.000000 16 H 4.016693 3.338865 4.924721 4.444644 1.090128 17 H 4.733128 4.120933 5.418559 5.457658 1.089302 18 H 3.138318 2.418417 3.769972 3.933060 1.087279 19 O 4.025289 4.054350 4.553703 4.805048 2.441722 20 O 3.435079 3.463120 3.682645 4.407764 2.764553 21 H 3.803418 4.490797 3.940949 4.397134 4.679176 22 O 2.334162 3.276527 2.552375 2.658800 4.558308 23 O 3.618946 4.421983 3.879867 3.984926 4.851971 16 17 18 19 20 16 H 0.000000 17 H 1.770631 0.000000 18 H 1.769605 1.761278 0.000000 19 O 3.373406 2.669973 2.760505 0.000000 20 O 3.784732 3.065248 2.511396 1.388875 0.000000 21 H 5.447139 5.229325 4.618961 2.710187 2.599804 22 O 5.062717 5.413367 4.320058 3.506587 3.215855 23 O 5.460631 5.538892 4.852599 3.157963 3.230904 21 22 23 21 H 0.000000 22 O 1.885461 0.000000 23 O 0.968102 1.418359 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 -2.347802 -0.812574 -0.995572 2 1 0 -2.561376 -0.315210 -1.941341 3 1 0 -1.953879 -1.805856 -1.207269 4 1 0 -3.278192 -0.914591 -0.438622 5 6 0 -1.339017 -0.000482 -0.202904 6 6 0 -0.029572 0.176106 -1.012854 7 1 0 -0.169358 0.988091 -1.729634 8 1 0 0.158082 -0.743582 -1.561811 9 6 0 1.186052 0.467858 -0.151082 10 1 0 0.659947 0.255576 1.024622 11 6 0 1.756305 1.858682 -0.173395 12 1 0 0.968093 2.580562 0.032332 13 1 0 2.541279 1.972393 0.571649 14 1 0 2.175759 2.081337 -1.157494 15 6 0 -1.930893 1.329529 0.243881 16 1 0 -2.234028 1.905846 -0.630388 17 1 0 -2.807041 1.154464 0.867014 18 1 0 -1.220103 1.917029 0.819899 19 8 0 -1.027012 -0.834798 0.922627 20 8 0 -0.199563 -0.154623 1.806745 21 1 0 1.490953 -1.821925 0.747859 22 8 0 2.246991 -0.421552 -0.263242 23 8 0 1.787013 -1.760133 -0.171788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8110647 1.0196437 0.9082518 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 623.1797753433 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 = 623.1633607010 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.020678 0.002690 0.007524 Ang= 2.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 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) = -537.148431827 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024567 -0.000032337 0.000019383 2 1 -0.000002554 0.000007681 -0.000003216 3 1 -0.000003103 0.000004937 -0.000001532 4 1 0.000000574 0.000000000 0.000003879 5 6 0.000149785 0.000032546 0.000096375 6 6 -0.000026656 -0.000249618 -0.000087501 7 1 -0.000043131 0.000075004 0.000073964 8 1 -0.000038311 0.000101536 -0.000151258 9 6 -0.000113868 0.000015066 0.000092521 10 1 0.000032751 0.000087680 -0.000084534 11 6 0.000050960 -0.000076323 -0.000026177 12 1 -0.000084167 0.000015156 0.000069325 13 1 0.000015487 0.000003139 -0.000020261 14 1 -0.000038412 0.000016782 -0.000015860 15 6 0.000004194 0.000019948 -0.000127775 16 1 -0.000002761 -0.000001150 0.000002529 17 1 0.000004151 0.000008775 0.000011845 18 1 0.000106179 0.000051739 -0.000023259 19 8 0.000086622 0.000046079 0.000025211 20 8 -0.000136316 -0.000136902 0.000037968 21 1 0.000036619 0.000021954 0.000031332 22 8 -0.000036527 -0.000104723 0.000083537 23 8 0.000013916 0.000093029 -0.000006498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249618 RMS 0.000068764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196567 RMS 0.000063928 Search for a saddle point. Step number 4 out of a maximum of 131 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 --- -0.06386 0.00093 0.00144 0.00179 0.00262 Eigenvalues --- 0.00358 0.00984 0.01464 0.02149 0.02637 Eigenvalues --- 0.03151 0.03484 0.03598 0.03943 0.04316 Eigenvalues --- 0.04334 0.04378 0.04437 0.04497 0.04594 Eigenvalues --- 0.05332 0.06127 0.06773 0.07520 0.08875 Eigenvalues --- 0.09766 0.11328 0.12032 0.12076 0.12367 Eigenvalues --- 0.12601 0.13843 0.14244 0.14370 0.14726 Eigenvalues --- 0.15117 0.15874 0.17011 0.17910 0.18937 Eigenvalues --- 0.21264 0.22544 0.23733 0.24691 0.26549 Eigenvalues --- 0.27521 0.29028 0.29464 0.31215 0.31884 Eigenvalues --- 0.32296 0.32564 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33415 0.33742 0.33802 0.33912 Eigenvalues --- 0.34061 0.43921 0.46586 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.70591 0.65139 0.12737 0.09579 0.07710 A19 D33 D39 R13 D36 1 -0.06966 -0.06286 -0.05854 -0.05717 -0.05263 RFO step: Lambda0=1.582498303D-07 Lambda=-1.52163619D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00842510 RMS(Int)= 0.00005505 Iteration 2 RMS(Cart)= 0.00005796 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00001 0.00000 0.00001 0.00001 2.05926 R2 2.05850 -0.00001 0.00000 -0.00003 -0.00003 2.05847 R3 2.05818 0.00000 0.00000 0.00002 0.00002 2.05820 R4 2.86931 -0.00001 0.00000 -0.00010 -0.00010 2.86921 R5 2.92868 -0.00017 0.00000 -0.00037 -0.00037 2.92831 R6 2.87764 -0.00001 0.00000 0.00026 0.00026 2.87790 R7 2.71243 0.00003 0.00000 -0.00067 -0.00067 2.71176 R8 2.06373 0.00001 0.00000 0.00000 0.00000 2.06373 R9 2.05485 -0.00002 0.00000 -0.00010 -0.00010 2.05475 R10 2.86934 0.00002 0.00000 0.00033 0.00033 2.86968 R11 2.46689 -0.00007 0.00000 0.00110 0.00110 2.46799 R12 2.84093 -0.00006 0.00000 -0.00015 -0.00015 2.84079 R13 2.62476 0.00000 0.00000 -0.00042 -0.00042 2.62434 R14 2.32884 0.00002 0.00000 -0.00087 -0.00087 2.32797 R15 2.05686 0.00008 0.00000 0.00042 0.00042 2.05728 R16 2.05642 0.00000 0.00000 -0.00006 -0.00006 2.05636 R17 2.06488 0.00000 0.00000 -0.00003 -0.00003 2.06485 R18 2.06004 0.00000 0.00000 -0.00005 -0.00005 2.05999 R19 2.05848 0.00000 0.00000 -0.00004 -0.00004 2.05844 R20 2.05466 0.00009 0.00000 0.00040 0.00040 2.05506 R21 2.62459 -0.00014 0.00000 -0.00009 -0.00009 2.62450 R22 1.82945 0.00002 0.00000 0.00002 0.00002 1.82947 R23 2.68031 -0.00012 0.00000 -0.00026 -0.00026 2.68005 A1 1.89483 0.00000 0.00000 0.00005 0.00005 1.89488 A2 1.89563 0.00000 0.00000 0.00007 0.00007 1.89569 A3 1.91686 0.00000 0.00000 0.00006 0.00006 1.91692 A4 1.89957 0.00000 0.00000 0.00010 0.00010 1.89967 A5 1.92718 0.00001 0.00000 -0.00024 -0.00024 1.92694 A6 1.92910 -0.00001 0.00000 -0.00003 -0.00003 1.92907 A7 1.92779 0.00004 0.00000 0.00098 0.00098 1.92876 A8 1.94129 0.00010 0.00000 0.00049 0.00049 1.94178 A9 1.81615 -0.00010 0.00000 -0.00054 -0.00055 1.81560 A10 1.96300 -0.00020 0.00000 -0.00352 -0.00352 1.95947 A11 1.86751 0.00011 0.00000 0.00204 0.00204 1.86955 A12 1.94131 0.00006 0.00000 0.00088 0.00089 1.94220 A13 1.89609 -0.00003 0.00000 -0.00263 -0.00263 1.89346 A14 1.88944 0.00011 0.00000 0.00369 0.00369 1.89313 A15 1.98419 -0.00017 0.00000 -0.00141 -0.00143 1.98276 A16 1.89610 -0.00004 0.00000 -0.00019 -0.00019 1.89591 A17 1.90935 0.00004 0.00000 -0.00212 -0.00213 1.90722 A18 1.88691 0.00010 0.00000 0.00280 0.00280 1.88971 A19 1.72871 0.00009 0.00000 0.00124 0.00124 1.72995 A20 2.06351 -0.00013 0.00000 -0.00124 -0.00124 2.06228 A21 2.02936 0.00006 0.00000 0.00066 0.00066 2.03002 A22 1.89303 -0.00002 0.00000 -0.00095 -0.00095 1.89207 A23 1.85088 -0.00006 0.00000 -0.00081 -0.00081 1.85006 A24 1.87703 0.00006 0.00000 0.00092 0.00092 1.87795 A25 2.70641 0.00001 0.00000 -0.00072 -0.00073 2.70568 A26 1.91355 -0.00008 0.00000 -0.00078 -0.00078 1.91277 A27 1.93920 0.00003 0.00000 -0.00010 -0.00010 1.93910 A28 1.92569 0.00001 0.00000 0.00075 0.00075 1.92645 A29 1.90039 0.00001 0.00000 -0.00031 -0.00031 1.90008 A30 1.88922 0.00003 0.00000 -0.00013 -0.00013 1.88909 A31 1.89485 0.00000 0.00000 0.00057 0.00057 1.89542 A32 1.91189 0.00000 0.00000 -0.00056 -0.00056 1.91133 A33 1.91781 0.00003 0.00000 0.00068 0.00068 1.91850 A34 1.95334 -0.00006 0.00000 -0.00015 -0.00015 1.95319 A35 1.89661 0.00000 0.00000 0.00033 0.00033 1.89694 A36 1.89758 0.00000 0.00000 -0.00069 -0.00069 1.89689 A37 1.88556 0.00003 0.00000 0.00040 0.00040 1.88596 A38 1.92198 0.00004 0.00000 0.00019 0.00020 1.92217 A39 1.74622 -0.00005 0.00000 -0.00096 -0.00097 1.74525 A40 1.92987 0.00000 0.00000 -0.00039 -0.00039 1.92948 A41 1.79329 -0.00006 0.00000 -0.00037 -0.00037 1.79292 D1 -1.02368 0.00008 0.00000 0.00308 0.00308 -1.02060 D2 1.16893 -0.00008 0.00000 -0.00042 -0.00042 1.16851 D3 -3.02251 -0.00001 0.00000 0.00057 0.00057 -3.02194 D4 1.06539 0.00008 0.00000 0.00303 0.00303 1.06842 D5 -3.02519 -0.00007 0.00000 -0.00046 -0.00046 -3.02565 D6 -0.93344 -0.00001 0.00000 0.00052 0.00052 -0.93292 D7 -3.11495 0.00008 0.00000 0.00297 0.00297 -3.11197 D8 -0.92234 -0.00007 0.00000 -0.00052 -0.00052 -0.92286 D9 1.16941 -0.00001 0.00000 0.00046 0.00046 1.16987 D10 1.41050 0.00007 0.00000 0.01019 0.01019 1.42070 D11 -0.64554 0.00008 0.00000 0.00982 0.00982 -0.63572 D12 -2.74246 -0.00002 0.00000 0.00461 0.00461 -2.73785 D13 -0.76980 0.00005 0.00000 0.01142 0.01142 -0.75838 D14 -2.82584 0.00006 0.00000 0.01105 0.01105 -2.81480 D15 1.36043 -0.00004 0.00000 0.00583 0.00583 1.36626 D16 -2.90654 0.00003 0.00000 0.01112 0.01112 -2.89543 D17 1.32060 0.00004 0.00000 0.01074 0.01075 1.33134 D18 -0.77632 -0.00006 0.00000 0.00553 0.00553 -0.77079 D19 -1.04382 0.00000 0.00000 0.01304 0.01304 -1.03078 D20 1.03856 0.00002 0.00000 0.01351 0.01351 1.05207 D21 3.13339 0.00004 0.00000 0.01438 0.01438 -3.13541 D22 1.12907 -0.00002 0.00000 0.01204 0.01204 1.14111 D23 -3.07174 0.00000 0.00000 0.01252 0.01252 -3.05923 D24 -0.97691 0.00002 0.00000 0.01339 0.01339 -0.96352 D25 -3.05959 0.00002 0.00000 0.01286 0.01286 -3.04673 D26 -0.97722 0.00004 0.00000 0.01334 0.01334 -0.96388 D27 1.11762 0.00006 0.00000 0.01421 0.01421 1.13183 D28 -3.04400 0.00010 0.00000 0.00199 0.00199 -3.04201 D29 1.19797 0.00005 0.00000 0.00025 0.00025 1.19821 D30 -0.95226 0.00019 0.00000 0.00271 0.00271 -0.94956 D31 0.15940 0.00007 0.00000 -0.00778 -0.00778 0.15161 D32 -1.87756 0.00009 0.00000 -0.00691 -0.00691 -1.88447 D33 2.13167 0.00007 0.00000 -0.00774 -0.00774 2.12392 D34 2.28226 -0.00006 0.00000 -0.01369 -0.01369 2.26858 D35 0.24531 -0.00003 0.00000 -0.01281 -0.01281 0.23250 D36 -2.02865 -0.00005 0.00000 -0.01365 -0.01364 -2.04230 D37 -1.93895 -0.00003 0.00000 -0.01350 -0.01350 -1.95244 D38 2.30728 -0.00001 0.00000 -0.01262 -0.01262 2.29466 D39 0.03332 -0.00003 0.00000 -0.01346 -0.01346 0.01987 D40 0.23661 0.00003 0.00000 0.01197 0.01197 0.24859 D41 2.39955 -0.00008 0.00000 0.01080 0.01080 2.41035 D42 -1.87194 -0.00005 0.00000 0.01100 0.01100 -1.86094 D43 0.91800 0.00003 0.00000 0.01908 0.01908 0.93708 D44 3.01947 0.00001 0.00000 0.01812 0.01811 3.03759 D45 -1.16115 0.00004 0.00000 0.01926 0.01926 -1.14189 D46 -1.02903 0.00000 0.00000 0.01889 0.01889 -1.01014 D47 1.07244 -0.00002 0.00000 0.01792 0.01792 1.09036 D48 -3.10818 0.00001 0.00000 0.01907 0.01907 -3.08911 D49 -3.02362 0.00006 0.00000 0.01985 0.01985 -3.00377 D50 -0.92214 0.00004 0.00000 0.01888 0.01888 -0.90326 D51 1.18042 0.00007 0.00000 0.02002 0.02002 1.20045 D52 -0.84065 -0.00011 0.00000 0.00097 0.00097 -0.83968 D53 1.06061 -0.00001 0.00000 0.00228 0.00228 1.06289 D54 3.08317 -0.00004 0.00000 0.00122 0.00122 3.08439 D55 0.12572 -0.00011 0.00000 -0.00765 -0.00765 0.11808 D56 -0.86520 0.00013 0.00000 -0.00005 -0.00005 -0.86524 D57 -1.18103 -0.00006 0.00000 -0.00319 -0.00319 -1.18421 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.034318 0.001800 NO RMS Displacement 0.008428 0.001200 NO Predicted change in Energy=-7.585952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351524 -0.807315 -0.988408 2 1 0 -2.555878 -0.328351 -1.945647 3 1 0 -1.969035 -1.809709 -1.176742 4 1 0 -3.284874 -0.885629 -0.432553 5 6 0 -1.335355 0.009505 -0.210261 6 6 0 -0.022327 0.156583 -1.019933 7 1 0 -0.151009 0.963159 -1.744853 8 1 0 0.155177 -0.770468 -1.559696 9 6 0 1.194128 0.446284 -0.158333 10 1 0 0.660029 0.268858 1.020188 11 6 0 1.786212 1.827153 -0.208169 12 1 0 1.011729 2.564097 -0.002530 13 1 0 2.582010 1.938924 0.525550 14 1 0 2.196170 2.029754 -1.200549 15 6 0 -1.911337 1.356768 0.204959 16 1 0 -2.216103 1.911553 -0.682536 17 1 0 -2.783714 1.207650 0.839984 18 1 0 -1.189789 1.953466 0.758087 19 8 0 -1.037376 -0.804298 0.933492 20 8 0 -0.206486 -0.115027 1.807199 21 1 0 1.457719 -1.828598 0.791604 22 8 0 2.240527 -0.462627 -0.245165 23 8 0 1.757269 -1.790838 -0.128224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089713 0.000000 3 H 1.089295 1.769188 0.000000 4 H 1.089151 1.769589 1.771771 0.000000 5 C 1.518323 2.148345 2.155267 2.156687 0.000000 6 C 2.520962 2.740619 2.771383 3.474972 1.549595 7 H 2.923877 2.737100 3.364041 3.867979 2.160349 8 H 2.571241 2.773851 2.395611 3.621832 2.156622 9 C 3.851257 4.225766 4.016499 4.680881 2.567442 10 H 3.776513 4.415302 4.007358 4.359536 2.358565 11 C 4.966896 5.149638 5.316651 5.755471 3.612206 12 H 4.863110 4.986961 5.421615 5.526873 3.475328 13 H 5.845824 6.135573 6.136942 6.581519 4.428299 14 H 5.364278 5.357032 5.664890 6.255487 4.187332 15 C 2.510208 2.807163 3.455287 2.705803 1.522919 16 H 2.739369 2.593852 3.762058 3.004828 2.148616 17 H 2.754975 3.189192 3.719589 2.500465 2.153209 18 H 3.467244 3.792501 4.302590 3.723905 2.176666 19 O 2.328238 3.289653 2.516332 2.631338 1.435004 20 O 3.591082 4.432720 3.857776 3.884172 2.315167 21 H 4.326868 5.084510 3.951883 4.987979 3.490504 22 O 4.664563 5.090695 4.516954 5.544736 3.607085 23 O 4.311544 4.903584 3.871058 5.131786 3.579426 6 7 8 9 10 6 C 0.000000 7 H 1.092078 0.000000 8 H 1.087324 1.770168 0.000000 9 C 1.518567 2.143268 2.126905 0.000000 10 H 2.154137 2.963998 2.826813 1.306006 0.000000 11 C 2.592408 2.619295 3.351796 1.503279 2.281542 12 H 2.810784 2.636408 3.778594 2.131356 2.537275 13 H 3.513948 3.684595 4.192681 2.149858 2.593800 14 H 2.909144 2.634984 3.483659 2.144220 3.223687 15 C 2.551307 2.656210 3.451032 3.256513 2.908620 16 H 2.829560 2.508502 3.685867 3.748530 3.724224 17 H 3.491317 3.697606 4.278843 4.171276 3.573957 18 H 2.784441 2.885218 3.821108 2.965550 2.515637 19 O 2.401975 3.329126 2.763931 2.781303 2.010065 20 O 2.846114 3.712497 3.449114 2.477924 1.231910 21 H 3.068084 4.100674 2.888748 2.479303 2.255633 22 O 2.470666 3.162494 2.484238 1.388743 2.152711 23 O 2.784700 3.720149 2.378437 2.307108 2.600987 11 12 13 14 15 11 C 0.000000 12 H 1.088667 0.000000 13 H 1.088178 1.770732 0.000000 14 H 1.092671 1.767391 1.771028 0.000000 15 C 3.750174 3.169387 4.542230 4.393174 0.000000 16 H 4.031212 3.362606 4.947940 4.444149 1.090099 17 H 4.729337 4.117666 5.424447 5.444160 1.089281 18 H 3.131483 2.407923 3.778989 3.912390 1.087488 19 O 4.024993 4.052290 4.559785 4.800187 2.442289 20 O 3.435785 3.454978 3.692838 4.406744 2.764032 21 H 3.804204 4.486125 3.940690 4.404641 4.673462 22 O 2.334708 3.275648 2.545203 2.669585 4.555303 23 O 3.618990 4.420077 3.875402 3.992422 4.845318 16 17 18 19 20 16 H 0.000000 17 H 1.770799 0.000000 18 H 1.769314 1.761688 0.000000 19 O 3.372950 2.665778 2.767537 0.000000 20 O 3.787396 3.054028 2.519164 1.388826 0.000000 21 H 5.445988 5.216406 4.616755 2.700892 2.595638 22 O 5.068488 5.404662 4.314057 3.500089 3.212616 23 O 5.459180 5.527104 4.846701 3.148102 3.226537 21 22 23 21 H 0.000000 22 O 1.885088 0.000000 23 O 0.968112 1.418224 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 -2.347263 -0.810511 -0.994687 2 1 0 -2.561573 -0.312658 -1.940038 3 1 0 -1.953577 -1.803707 -1.207140 4 1 0 -3.277149 -0.912614 -0.436892 5 6 0 -1.337579 0.000866 -0.202532 6 6 0 -0.029990 0.182020 -1.014096 7 1 0 -0.171552 1.003073 -1.720118 8 1 0 0.156276 -0.730440 -1.575342 9 6 0 1.186672 0.467003 -0.151214 10 1 0 0.659935 0.256662 1.025203 11 6 0 1.761878 1.855721 -0.172363 12 1 0 0.979500 2.578411 0.053026 13 1 0 2.559495 1.960607 0.560398 14 1 0 2.165000 2.085538 -1.161609 15 6 0 -1.927893 1.331371 0.245318 16 1 0 -2.243210 1.902234 -0.628184 17 1 0 -2.795610 1.157446 0.880416 18 1 0 -1.211147 1.924186 0.808769 19 8 0 -1.024804 -0.834774 0.921352 20 8 0 -0.198429 -0.155299 1.806933 21 1 0 1.481782 -1.825299 0.746119 22 8 0 2.243535 -0.426972 -0.262826 23 8 0 1.776807 -1.763238 -0.173853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8101807 1.0214617 0.9094616 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 623.3429478277 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 = 623.3265230671 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000576 -0.000340 0.000922 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148436001 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007504 0.000011613 -0.000007966 2 1 -0.000000699 -0.000002014 -0.000004371 3 1 0.000000113 -0.000007108 0.000000144 4 1 -0.000004502 0.000000567 -0.000000857 5 6 -0.000051137 0.000007247 -0.000034505 6 6 0.000012178 0.000103353 0.000035934 7 1 0.000010110 -0.000035198 -0.000043546 8 1 0.000034082 -0.000061613 0.000072127 9 6 0.000024072 0.000008813 -0.000013026 10 1 -0.000019112 -0.000029726 0.000001085 11 6 -0.000009844 0.000023783 0.000006450 12 1 0.000038668 -0.000009725 -0.000022961 13 1 0.000002382 -0.000001526 0.000010498 14 1 0.000018097 -0.000001190 0.000000320 15 6 0.000005761 -0.000010608 0.000059955 16 1 -0.000001867 0.000003836 -0.000004895 17 1 -0.000003852 -0.000002810 -0.000002351 18 1 -0.000057379 -0.000027986 0.000014384 19 8 -0.000027189 -0.000017021 -0.000001622 20 8 0.000040577 0.000044709 -0.000036025 21 1 0.000006771 -0.000004034 -0.000007697 22 8 -0.000002401 -0.000032668 -0.000001301 23 8 -0.000007322 0.000039307 -0.000019772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103353 RMS 0.000027538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098923 RMS 0.000030603 Search for a saddle point. Step number 5 out of a maximum of 131 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 --- -0.06399 0.00077 0.00151 0.00182 0.00270 Eigenvalues --- 0.00358 0.00987 0.01466 0.02152 0.02636 Eigenvalues --- 0.03154 0.03496 0.03597 0.03943 0.04316 Eigenvalues --- 0.04334 0.04378 0.04438 0.04497 0.04595 Eigenvalues --- 0.05335 0.06127 0.06773 0.07520 0.08878 Eigenvalues --- 0.09767 0.11341 0.12033 0.12076 0.12368 Eigenvalues --- 0.12602 0.13843 0.14244 0.14371 0.14726 Eigenvalues --- 0.15118 0.15874 0.17012 0.17911 0.18944 Eigenvalues --- 0.21266 0.22543 0.23737 0.24692 0.26548 Eigenvalues --- 0.27521 0.29029 0.29476 0.31218 0.31884 Eigenvalues --- 0.32296 0.32566 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33415 0.33742 0.33802 0.33914 Eigenvalues --- 0.34065 0.43927 0.46589 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.70581 0.65098 0.12752 0.09732 0.07693 A19 D33 D39 R13 D36 1 -0.07016 -0.06450 -0.05934 -0.05712 -0.05315 RFO step: Lambda0=6.999328249D-09 Lambda=-2.14830380D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241541 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 0.00000 0.00001 0.00001 2.05927 R2 2.05847 0.00001 0.00000 0.00002 0.00002 2.05849 R3 2.05820 0.00000 0.00000 0.00001 0.00001 2.05820 R4 2.86921 0.00001 0.00000 0.00006 0.00006 2.86927 R5 2.92831 0.00008 0.00000 0.00013 0.00013 2.92844 R6 2.87790 0.00001 0.00000 -0.00008 -0.00008 2.87782 R7 2.71176 -0.00002 0.00000 0.00018 0.00018 2.71195 R8 2.06373 0.00000 0.00000 0.00001 0.00001 2.06374 R9 2.05475 0.00002 0.00000 0.00006 0.00006 2.05480 R10 2.86968 -0.00001 0.00000 -0.00011 -0.00011 2.86956 R11 2.46799 0.00000 0.00000 -0.00028 -0.00028 2.46772 R12 2.84079 0.00003 0.00000 0.00003 0.00003 2.84081 R13 2.62434 0.00000 0.00000 0.00023 0.00023 2.62458 R14 2.32797 0.00000 0.00000 0.00009 0.00009 2.32806 R15 2.05728 -0.00004 0.00000 -0.00013 -0.00013 2.05716 R16 2.05636 0.00001 0.00000 0.00003 0.00003 2.05639 R17 2.06485 0.00001 0.00000 0.00002 0.00002 2.06487 R18 2.05999 0.00001 0.00000 0.00003 0.00003 2.06002 R19 2.05844 0.00000 0.00000 0.00002 0.00002 2.05847 R20 2.05506 -0.00005 0.00000 -0.00014 -0.00014 2.05491 R21 2.62450 0.00003 0.00000 0.00001 0.00001 2.62451 R22 1.82947 -0.00001 0.00000 -0.00004 -0.00004 1.82943 R23 2.68005 -0.00003 0.00000 -0.00019 -0.00019 2.67986 A1 1.89488 0.00000 0.00000 -0.00001 -0.00001 1.89487 A2 1.89569 0.00000 0.00000 -0.00004 -0.00004 1.89566 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89967 0.00000 0.00000 -0.00004 -0.00004 1.89963 A5 1.92694 0.00000 0.00000 0.00009 0.00009 1.92703 A6 1.92907 0.00000 0.00000 -0.00001 -0.00001 1.92906 A7 1.92876 -0.00002 0.00000 -0.00032 -0.00032 1.92844 A8 1.94178 -0.00005 0.00000 -0.00019 -0.00019 1.94159 A9 1.81560 0.00004 0.00000 0.00018 0.00018 1.81578 A10 1.95947 0.00010 0.00000 0.00121 0.00121 1.96069 A11 1.86955 -0.00005 0.00000 -0.00067 -0.00067 1.86888 A12 1.94220 -0.00003 0.00000 -0.00032 -0.00032 1.94188 A13 1.89346 0.00001 0.00000 0.00083 0.00083 1.89429 A14 1.89313 -0.00004 0.00000 -0.00118 -0.00118 1.89195 A15 1.98276 0.00007 0.00000 0.00043 0.00043 1.98319 A16 1.89591 0.00002 0.00000 0.00011 0.00011 1.89602 A17 1.90722 -0.00001 0.00000 0.00079 0.00079 1.90801 A18 1.88971 -0.00005 0.00000 -0.00100 -0.00100 1.88871 A19 1.72995 -0.00005 0.00000 -0.00057 -0.00057 1.72937 A20 2.06228 0.00008 0.00000 0.00054 0.00054 2.06282 A21 2.03002 -0.00003 0.00000 -0.00026 -0.00026 2.02976 A22 1.89207 0.00002 0.00000 0.00063 0.00063 1.89271 A23 1.85006 0.00003 0.00000 0.00012 0.00012 1.85018 A24 1.87795 -0.00004 0.00000 -0.00040 -0.00040 1.87755 A25 2.70568 0.00001 0.00000 0.00038 0.00038 2.70606 A26 1.91277 0.00003 0.00000 0.00029 0.00029 1.91306 A27 1.93910 -0.00001 0.00000 -0.00005 -0.00005 1.93905 A28 1.92645 0.00000 0.00000 -0.00017 -0.00017 1.92627 A29 1.90008 -0.00001 0.00000 0.00007 0.00007 1.90015 A30 1.88909 -0.00001 0.00000 0.00003 0.00003 1.88913 A31 1.89542 0.00000 0.00000 -0.00017 -0.00017 1.89525 A32 1.91133 0.00000 0.00000 0.00023 0.00023 1.91157 A33 1.91850 -0.00002 0.00000 -0.00027 -0.00027 1.91823 A34 1.95319 0.00003 0.00000 0.00008 0.00008 1.95327 A35 1.89694 0.00000 0.00000 -0.00011 -0.00011 1.89683 A36 1.89689 0.00000 0.00000 0.00025 0.00025 1.89714 A37 1.88596 -0.00002 0.00000 -0.00019 -0.00019 1.88577 A38 1.92217 -0.00003 0.00000 -0.00012 -0.00012 1.92206 A39 1.74525 0.00003 0.00000 0.00035 0.00035 1.74560 A40 1.92948 -0.00002 0.00000 0.00013 0.00013 1.92961 A41 1.79292 0.00001 0.00000 0.00002 0.00002 1.79294 D1 -1.02060 -0.00004 0.00000 -0.00091 -0.00091 -1.02151 D2 1.16851 0.00004 0.00000 0.00029 0.00029 1.16880 D3 -3.02194 0.00000 0.00000 -0.00008 -0.00008 -3.02202 D4 1.06842 -0.00004 0.00000 -0.00086 -0.00086 1.06756 D5 -3.02565 0.00004 0.00000 0.00034 0.00034 -3.02532 D6 -0.93292 0.00000 0.00000 -0.00003 -0.00003 -0.93295 D7 -3.11197 -0.00004 0.00000 -0.00086 -0.00086 -3.11283 D8 -0.92286 0.00004 0.00000 0.00034 0.00034 -0.92252 D9 1.16987 0.00000 0.00000 -0.00003 -0.00003 1.16985 D10 1.42070 -0.00003 0.00000 -0.00360 -0.00360 1.41709 D11 -0.63572 -0.00004 0.00000 -0.00353 -0.00353 -0.63926 D12 -2.73785 0.00001 0.00000 -0.00171 -0.00171 -2.73956 D13 -0.75838 -0.00003 0.00000 -0.00401 -0.00401 -0.76240 D14 -2.81480 -0.00004 0.00000 -0.00394 -0.00394 -2.81874 D15 1.36626 0.00001 0.00000 -0.00212 -0.00212 1.36414 D16 -2.89543 -0.00002 0.00000 -0.00391 -0.00391 -2.89934 D17 1.33134 -0.00003 0.00000 -0.00384 -0.00384 1.32750 D18 -0.77079 0.00002 0.00000 -0.00202 -0.00202 -0.77280 D19 -1.03078 0.00000 0.00000 -0.00412 -0.00412 -1.03490 D20 1.05207 -0.00001 0.00000 -0.00427 -0.00427 1.04780 D21 -3.13541 -0.00002 0.00000 -0.00464 -0.00464 -3.14005 D22 1.14111 0.00001 0.00000 -0.00377 -0.00377 1.13734 D23 -3.05923 0.00000 0.00000 -0.00392 -0.00392 -3.06315 D24 -0.96352 -0.00001 0.00000 -0.00429 -0.00429 -0.96781 D25 -3.04673 -0.00001 0.00000 -0.00403 -0.00403 -3.05076 D26 -0.96388 -0.00001 0.00000 -0.00418 -0.00418 -0.96806 D27 1.13183 -0.00003 0.00000 -0.00455 -0.00455 1.12728 D28 -3.04201 -0.00005 0.00000 -0.00060 -0.00060 -3.04261 D29 1.19821 -0.00002 0.00000 -0.00002 -0.00002 1.19819 D30 -0.94956 -0.00009 0.00000 -0.00088 -0.00088 -0.95044 D31 0.15161 -0.00003 0.00000 0.00241 0.00241 0.15403 D32 -1.88447 -0.00005 0.00000 0.00179 0.00179 -1.88268 D33 2.12392 -0.00003 0.00000 0.00211 0.00211 2.12603 D34 2.26858 0.00003 0.00000 0.00434 0.00434 2.27292 D35 0.23250 0.00001 0.00000 0.00372 0.00372 0.23621 D36 -2.04230 0.00002 0.00000 0.00404 0.00404 -2.03826 D37 -1.95244 0.00002 0.00000 0.00434 0.00434 -1.94810 D38 2.29466 0.00000 0.00000 0.00371 0.00371 2.29837 D39 0.01987 0.00001 0.00000 0.00404 0.00404 0.02390 D40 0.24859 -0.00002 0.00000 -0.00242 -0.00242 0.24617 D41 2.41035 0.00005 0.00000 -0.00183 -0.00183 2.40852 D42 -1.86094 0.00003 0.00000 -0.00193 -0.00193 -1.86287 D43 0.93708 0.00000 0.00000 -0.00370 -0.00370 0.93338 D44 3.03759 0.00000 0.00000 -0.00346 -0.00346 3.03413 D45 -1.14189 -0.00001 0.00000 -0.00381 -0.00381 -1.14570 D46 -1.01014 0.00001 0.00000 -0.00373 -0.00373 -1.01387 D47 1.09036 0.00001 0.00000 -0.00349 -0.00349 1.08688 D48 -3.08911 0.00000 0.00000 -0.00384 -0.00384 -3.09295 D49 -3.00377 -0.00002 0.00000 -0.00398 -0.00398 -3.00775 D50 -0.90326 -0.00002 0.00000 -0.00374 -0.00374 -0.90700 D51 1.20045 -0.00003 0.00000 -0.00409 -0.00409 1.19635 D52 -0.83968 0.00006 0.00000 0.00033 0.00033 -0.83935 D53 1.06289 0.00000 0.00000 -0.00041 -0.00041 1.06248 D54 3.08439 0.00002 0.00000 0.00019 0.00019 3.08457 D55 0.11808 0.00006 0.00000 0.00088 0.00088 0.11895 D56 -0.86524 -0.00007 0.00000 0.00042 0.00043 -0.86482 D57 -1.18421 -0.00001 0.00000 -0.00123 -0.00123 -1.18544 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009849 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-1.070650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352288 -0.806130 -0.988585 2 1 0 -2.556447 -0.326670 -1.945624 3 1 0 -1.970329 -1.808654 -1.177358 4 1 0 -3.285684 -0.884236 -0.432774 5 6 0 -1.335746 0.009940 -0.210085 6 6 0 -0.022340 0.155436 -1.019559 7 1 0 -0.150464 0.959340 -1.747551 8 1 0 0.155142 -0.773760 -1.555688 9 6 0 1.194158 0.446479 -0.158576 10 1 0 0.660273 0.268136 1.019741 11 6 0 1.785640 1.827613 -0.208632 12 1 0 1.010361 2.564620 -0.006608 13 1 0 2.579222 1.940815 0.527291 14 1 0 2.198678 2.028726 -1.200051 15 6 0 -1.911516 1.357004 0.205930 16 1 0 -2.212520 1.914243 -0.681329 17 1 0 -2.786396 1.207342 0.837393 18 1 0 -1.191480 1.951442 0.763299 19 8 0 -1.038000 -0.804304 0.933536 20 8 0 -0.206184 -0.115716 1.806904 21 1 0 1.461311 -1.828877 0.791021 22 8 0 2.241351 -0.461646 -0.246011 23 8 0 1.759422 -1.790244 -0.129218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089304 1.769194 0.000000 4 H 1.089153 1.769571 1.771755 0.000000 5 C 1.518352 2.148375 2.155365 2.156711 0.000000 6 C 2.520760 2.740752 2.770778 3.474860 1.549662 7 H 2.922490 2.735290 3.361372 3.867431 2.161031 8 H 2.570965 2.775727 2.394111 3.621109 2.155825 9 C 3.851653 4.225913 4.017153 4.681343 2.567807 10 H 3.776632 4.415255 4.007539 4.359855 2.358649 11 C 4.966626 5.148960 5.316782 5.755232 3.612061 12 H 4.861445 4.984121 5.420396 5.525598 3.474480 13 H 5.844945 6.134484 6.136999 6.580256 4.427073 14 H 5.365857 5.358636 5.666270 6.257179 4.188995 15 C 2.510040 2.807112 3.455190 2.705446 1.522879 16 H 2.741235 2.595846 3.763597 3.007481 2.148760 17 H 2.752584 3.186103 3.717717 2.497461 2.152990 18 H 3.467099 3.793572 4.302450 3.722546 2.176629 19 O 2.328499 3.289890 2.516710 2.631592 1.435100 20 O 3.591267 4.432799 3.857988 3.884598 2.315155 21 H 4.330884 5.088048 3.956144 4.992393 3.493851 22 O 4.666006 5.091736 4.518859 5.546313 3.608228 23 O 4.314297 4.905926 3.874271 5.134793 3.581518 6 7 8 9 10 6 C 0.000000 7 H 1.092085 0.000000 8 H 1.087355 1.770266 0.000000 9 C 1.518508 2.143799 2.126138 0.000000 10 H 2.153464 2.965293 2.823746 1.305860 0.000000 11 C 2.592791 2.621195 3.352644 1.503292 2.281955 12 H 2.810109 2.637294 3.778337 2.131525 2.539645 13 H 3.514036 3.686378 4.193314 2.149850 2.592823 14 H 2.911136 2.638524 3.486609 2.144117 3.223949 15 C 2.552367 2.659987 3.451744 3.256860 2.908955 16 H 2.829256 2.510128 3.687233 3.746072 3.722398 17 H 3.492103 3.700214 4.278347 4.173210 3.576994 18 H 2.787671 2.893501 3.823326 2.967497 2.515606 19 O 2.401509 3.329622 2.760572 2.782031 2.010395 20 O 2.845385 3.713893 3.445375 2.477929 1.231956 21 H 3.068700 4.100770 2.885549 2.479990 2.256421 22 O 2.470519 3.161424 2.482929 1.388866 2.152793 23 O 2.784430 3.718451 2.375241 2.307231 2.600993 11 12 13 14 15 11 C 0.000000 12 H 1.088600 0.000000 13 H 1.088196 1.770735 0.000000 14 H 1.092684 1.767367 1.770947 0.000000 15 C 3.749973 3.168734 4.539916 4.395644 0.000000 16 H 4.026937 3.356367 4.941888 4.443067 1.090113 17 H 4.731006 4.119455 5.424389 5.447643 1.089293 18 H 3.134203 2.411815 3.778096 3.918404 1.087413 19 O 4.025478 4.053307 4.559058 4.801493 2.442067 20 O 3.436026 3.457312 3.691235 4.407241 2.764087 21 H 3.804525 4.488027 3.940794 4.403315 4.676338 22 O 2.334475 3.275811 2.546365 2.667202 4.556100 23 O 3.618823 4.420516 3.876065 3.990509 4.846987 16 17 18 19 20 16 H 0.000000 17 H 1.770751 0.000000 18 H 1.769422 1.761514 0.000000 19 O 3.373096 2.666992 2.765261 0.000000 20 O 3.786478 3.057438 2.516557 1.388828 0.000000 21 H 5.447549 5.221474 4.618320 2.704925 2.597592 22 O 5.066687 5.407174 4.315789 3.501841 3.213185 23 O 5.459338 5.530309 4.848157 3.150730 3.227418 21 22 23 21 H 0.000000 22 O 1.884998 0.000000 23 O 0.968093 1.418122 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 -2.347571 -0.810528 -0.995231 2 1 0 -2.561550 -0.312505 -1.940573 3 1 0 -1.954023 -1.803779 -1.207730 4 1 0 -3.277651 -0.912574 -0.437743 5 6 0 -1.338020 0.000639 -0.202635 6 6 0 -0.029832 0.180418 -1.013668 7 1 0 -0.170856 0.998638 -1.723089 8 1 0 0.156930 -0.734358 -1.571024 9 6 0 1.186484 0.467384 -0.151061 10 1 0 0.659664 0.256278 1.025020 11 6 0 1.760640 1.856545 -0.172610 12 1 0 0.977143 2.579175 0.048725 13 1 0 2.555763 1.963242 0.562621 14 1 0 2.167105 2.084758 -1.160873 15 6 0 -1.928692 1.330857 0.245458 16 1 0 -2.240183 1.903877 -0.628022 17 1 0 -2.799067 1.156325 0.876762 18 1 0 -1.213787 1.921684 0.813174 19 8 0 -1.025562 -0.835039 0.921432 20 8 0 -0.198758 -0.155721 1.806738 21 1 0 1.485620 -1.825002 0.746620 22 8 0 2.244456 -0.425468 -0.262682 23 8 0 1.779467 -1.762229 -0.173661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105226 1.0209200 0.9091018 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 623.2979754376 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 = 623.2815551199 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000089 -0.000226 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437066 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000245 -0.000000164 0.000000581 2 1 0.000000763 -0.000000390 -0.000000350 3 1 0.000000471 0.000000113 -0.000000258 4 1 0.000000426 -0.000000252 -0.000000957 5 6 0.000001833 0.000000462 0.000000876 6 6 -0.000000833 -0.000000719 -0.000002553 7 1 -0.000000678 0.000000563 0.000000902 8 1 -0.000001780 0.000003106 -0.000001269 9 6 -0.000000407 -0.000003174 0.000004273 10 1 0.000007303 -0.000000733 -0.000000958 11 6 -0.000003217 -0.000001639 0.000001197 12 1 -0.000004288 -0.000000345 -0.000000474 13 1 -0.000001784 0.000000891 0.000001936 14 1 0.000001322 -0.000000976 0.000001169 15 6 0.000001498 -0.000000384 -0.000004515 16 1 0.000001405 -0.000000381 -0.000001085 17 1 -0.000000548 0.000000214 -0.000001680 18 1 0.000001919 0.000002022 -0.000001035 19 8 0.000004644 -0.000002715 -0.000003217 20 8 -0.000002567 0.000001943 0.000003080 21 1 -0.000009703 0.000001334 0.000005119 22 8 0.000002160 0.000014998 -0.000004323 23 8 0.000001813 -0.000013773 0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014998 RMS 0.000003473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015055 RMS 0.000003445 Search for a saddle point. Step number 6 out of a maximum of 131 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 --- -0.06399 0.00050 0.00124 0.00184 0.00270 Eigenvalues --- 0.00351 0.01010 0.01466 0.02154 0.02636 Eigenvalues --- 0.03168 0.03531 0.03600 0.03952 0.04317 Eigenvalues --- 0.04337 0.04378 0.04441 0.04497 0.04598 Eigenvalues --- 0.05343 0.06128 0.06773 0.07521 0.08886 Eigenvalues --- 0.09774 0.11392 0.12036 0.12078 0.12368 Eigenvalues --- 0.12604 0.13853 0.14246 0.14380 0.14727 Eigenvalues --- 0.15118 0.15877 0.17015 0.17912 0.18947 Eigenvalues --- 0.21277 0.22553 0.23737 0.24692 0.26555 Eigenvalues --- 0.27521 0.29029 0.29485 0.31220 0.31888 Eigenvalues --- 0.32296 0.32570 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33417 0.33743 0.33804 0.33917 Eigenvalues --- 0.34066 0.43919 0.46590 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.70582 0.65114 0.12735 0.09675 0.07673 A19 D33 D39 R13 D36 1 -0.06988 -0.06394 -0.05918 -0.05728 -0.05302 RFO step: Lambda0=7.051222800D-11 Lambda=-4.86413316D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054456 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86927 0.00000 0.00000 -0.00001 -0.00001 2.86926 R5 2.92844 -0.00001 0.00000 -0.00004 -0.00004 2.92840 R6 2.87782 0.00000 0.00000 -0.00001 -0.00001 2.87782 R7 2.71195 0.00000 0.00000 0.00002 0.00002 2.71197 R8 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R9 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R10 2.86956 0.00000 0.00000 0.00000 0.00000 2.86956 R11 2.46772 -0.00001 0.00000 0.00001 0.00001 2.46773 R12 2.84081 -0.00001 0.00000 -0.00002 -0.00002 2.84079 R13 2.62458 -0.00001 0.00000 -0.00007 -0.00007 2.62450 R14 2.32806 0.00000 0.00000 -0.00002 -0.00002 2.32804 R15 2.05716 0.00000 0.00000 0.00001 0.00001 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R20 2.05491 0.00000 0.00000 0.00001 0.00001 2.05492 R21 2.62451 0.00000 0.00000 0.00002 0.00002 2.62453 R22 1.82943 0.00001 0.00000 0.00004 0.00004 1.82947 R23 2.67986 0.00002 0.00000 0.00010 0.00010 2.67996 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92703 0.00000 0.00000 0.00001 0.00001 1.92705 A6 1.92906 0.00000 0.00000 -0.00001 -0.00001 1.92905 A7 1.92844 0.00000 0.00000 0.00004 0.00004 1.92848 A8 1.94159 0.00000 0.00000 0.00002 0.00002 1.94161 A9 1.81578 0.00000 0.00000 -0.00003 -0.00003 1.81575 A10 1.96069 -0.00001 0.00000 -0.00007 -0.00007 1.96062 A11 1.86888 0.00000 0.00000 -0.00001 -0.00001 1.86887 A12 1.94188 0.00000 0.00000 0.00005 0.00005 1.94193 A13 1.89429 0.00000 0.00000 -0.00001 -0.00001 1.89428 A14 1.89195 0.00000 0.00000 0.00005 0.00005 1.89200 A15 1.98319 -0.00001 0.00000 -0.00010 -0.00010 1.98309 A16 1.89602 0.00000 0.00000 -0.00001 -0.00001 1.89601 A17 1.90801 0.00000 0.00000 -0.00002 -0.00002 1.90799 A18 1.88871 0.00000 0.00000 0.00009 0.00009 1.88880 A19 1.72937 0.00001 0.00000 0.00010 0.00010 1.72947 A20 2.06282 -0.00001 0.00000 -0.00005 -0.00005 2.06277 A21 2.02976 0.00000 0.00000 0.00006 0.00006 2.02981 A22 1.89271 0.00000 0.00000 -0.00012 -0.00012 1.89258 A23 1.85018 -0.00001 0.00000 -0.00014 -0.00014 1.85005 A24 1.87755 0.00001 0.00000 0.00012 0.00012 1.87767 A25 2.70606 0.00000 0.00000 -0.00003 -0.00003 2.70602 A26 1.91306 0.00000 0.00000 -0.00007 -0.00007 1.91299 A27 1.93905 0.00000 0.00000 0.00006 0.00006 1.93911 A28 1.92627 0.00000 0.00000 -0.00001 -0.00001 1.92627 A29 1.90015 0.00000 0.00000 0.00002 0.00002 1.90017 A30 1.88913 0.00000 0.00000 0.00001 0.00001 1.88914 A31 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89524 A32 1.91157 0.00000 0.00000 -0.00002 -0.00002 1.91155 A33 1.91823 0.00000 0.00000 0.00004 0.00004 1.91828 A34 1.95327 0.00000 0.00000 -0.00003 -0.00003 1.95324 A35 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A36 1.89714 0.00000 0.00000 -0.00001 -0.00001 1.89713 A37 1.88577 0.00000 0.00000 0.00001 0.00001 1.88578 A38 1.92206 0.00000 0.00000 0.00004 0.00004 1.92209 A39 1.74560 0.00000 0.00000 -0.00003 -0.00003 1.74557 A40 1.92961 -0.00001 0.00000 -0.00004 -0.00004 1.92957 A41 1.79294 0.00000 0.00000 0.00005 0.00005 1.79299 D1 -1.02151 0.00000 0.00000 -0.00026 -0.00026 -1.02177 D2 1.16880 0.00000 0.00000 -0.00031 -0.00031 1.16849 D3 -3.02202 0.00000 0.00000 -0.00026 -0.00026 -3.02228 D4 1.06756 0.00000 0.00000 -0.00025 -0.00025 1.06730 D5 -3.02532 0.00000 0.00000 -0.00030 -0.00030 -3.02561 D6 -0.93295 0.00000 0.00000 -0.00025 -0.00025 -0.93320 D7 -3.11283 0.00000 0.00000 -0.00025 -0.00025 -3.11308 D8 -0.92252 0.00000 0.00000 -0.00030 -0.00030 -0.92282 D9 1.16985 0.00000 0.00000 -0.00025 -0.00025 1.16959 D10 1.41709 0.00000 0.00000 -0.00007 -0.00007 1.41702 D11 -0.63926 0.00000 0.00000 -0.00008 -0.00008 -0.63933 D12 -2.73956 0.00000 0.00000 -0.00017 -0.00017 -2.73972 D13 -0.76240 0.00000 0.00000 -0.00007 -0.00007 -0.76247 D14 -2.81874 0.00000 0.00000 -0.00008 -0.00008 -2.81882 D15 1.36414 0.00000 0.00000 -0.00017 -0.00017 1.36397 D16 -2.89934 0.00000 0.00000 -0.00008 -0.00008 -2.89942 D17 1.32750 0.00000 0.00000 -0.00009 -0.00009 1.32741 D18 -0.77280 0.00000 0.00000 -0.00018 -0.00018 -0.77299 D19 -1.03490 0.00000 0.00000 -0.00057 -0.00057 -1.03547 D20 1.04780 0.00000 0.00000 -0.00056 -0.00056 1.04724 D21 -3.14005 0.00000 0.00000 -0.00053 -0.00053 -3.14058 D22 1.13734 0.00000 0.00000 -0.00055 -0.00055 1.13678 D23 -3.06315 0.00000 0.00000 -0.00054 -0.00054 -3.06369 D24 -0.96781 0.00000 0.00000 -0.00051 -0.00051 -0.96832 D25 -3.05076 0.00000 0.00000 -0.00057 -0.00057 -3.05133 D26 -0.96806 0.00000 0.00000 -0.00056 -0.00056 -0.96862 D27 1.12728 0.00000 0.00000 -0.00053 -0.00053 1.12675 D28 -3.04261 0.00000 0.00000 0.00010 0.00010 -3.04250 D29 1.19819 0.00000 0.00000 0.00007 0.00007 1.19826 D30 -0.95044 0.00001 0.00000 0.00013 0.00013 -0.95031 D31 0.15403 0.00000 0.00000 0.00023 0.00023 0.15426 D32 -1.88268 0.00000 0.00000 0.00034 0.00034 -1.88234 D33 2.12603 0.00000 0.00000 0.00015 0.00015 2.12619 D34 2.27292 0.00000 0.00000 0.00014 0.00014 2.27306 D35 0.23621 0.00000 0.00000 0.00025 0.00025 0.23646 D36 -2.03826 0.00000 0.00000 0.00006 0.00006 -2.03820 D37 -1.94810 0.00000 0.00000 0.00016 0.00016 -1.94794 D38 2.29837 0.00000 0.00000 0.00028 0.00028 2.29865 D39 0.02390 0.00000 0.00000 0.00008 0.00008 0.02399 D40 0.24617 0.00000 0.00000 -0.00031 -0.00031 0.24586 D41 2.40852 -0.00001 0.00000 -0.00038 -0.00038 2.40815 D42 -1.86287 0.00000 0.00000 -0.00037 -0.00037 -1.86323 D43 0.93338 0.00000 0.00000 -0.00145 -0.00145 0.93193 D44 3.03413 0.00000 0.00000 -0.00144 -0.00144 3.03269 D45 -1.14570 0.00000 0.00000 -0.00142 -0.00142 -1.14712 D46 -1.01387 0.00000 0.00000 -0.00146 -0.00146 -1.01533 D47 1.08688 0.00000 0.00000 -0.00145 -0.00145 1.08543 D48 -3.09295 0.00000 0.00000 -0.00142 -0.00142 -3.09437 D49 -3.00775 0.00000 0.00000 -0.00130 -0.00130 -3.00905 D50 -0.90700 0.00000 0.00000 -0.00129 -0.00129 -0.90829 D51 1.19635 0.00000 0.00000 -0.00126 -0.00126 1.19509 D52 -0.83935 0.00000 0.00000 -0.00036 -0.00036 -0.83971 D53 1.06248 0.00000 0.00000 -0.00031 -0.00031 1.06217 D54 3.08457 0.00000 0.00000 -0.00046 -0.00046 3.08411 D55 0.11895 0.00000 0.00000 0.00016 0.00016 0.11911 D56 -0.86482 0.00000 0.00000 0.00004 0.00004 -0.86478 D57 -1.18544 0.00001 0.00000 0.00151 0.00151 -1.18393 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-2.428542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352378 -0.806068 -0.988464 2 1 0 -2.556834 -0.326411 -1.945340 3 1 0 -1.970466 -1.808548 -1.177560 4 1 0 -3.285602 -0.884300 -0.432383 5 6 0 -1.335627 0.009861 -0.210096 6 6 0 -0.022325 0.155276 -1.019712 7 1 0 -0.150499 0.959183 -1.747691 8 1 0 0.155097 -0.773911 -1.555868 9 6 0 1.194182 0.446388 -0.158763 10 1 0 0.660491 0.267866 1.019624 11 6 0 1.785322 1.827663 -0.208640 12 1 0 1.009526 2.564474 -0.007869 13 1 0 2.577971 1.941448 0.528198 14 1 0 2.199502 2.028500 -1.199639 15 6 0 -1.911142 1.357001 0.206011 16 1 0 -2.211646 1.914512 -0.681244 17 1 0 -2.786296 1.207508 0.837135 18 1 0 -1.191095 1.951096 0.763741 19 8 0 -1.037811 -0.804493 0.933442 20 8 0 -0.205883 -0.116042 1.806832 21 1 0 1.460507 -1.828293 0.790958 22 8 0 2.241465 -0.461569 -0.246229 23 8 0 1.759705 -1.790244 -0.128976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089152 1.769570 1.771752 0.000000 5 C 1.518347 2.148370 2.155370 2.156696 0.000000 6 C 2.520775 2.740903 2.770699 3.474860 1.549641 7 H 2.922466 2.735373 3.361200 3.867471 2.161004 8 H 2.571072 2.776061 2.394078 3.621162 2.155843 9 C 3.851640 4.226014 4.017173 4.681245 2.567708 10 H 3.776656 4.415355 4.007624 4.359755 2.358658 11 C 4.966410 5.148833 5.316651 5.754917 3.611749 12 H 4.860506 4.982964 5.419580 5.524706 3.473714 13 H 5.844438 6.134151 6.136804 6.579442 4.426326 14 H 5.366469 5.359516 5.666751 6.257752 4.189420 15 C 2.510045 2.806974 3.455212 2.705571 1.522875 16 H 2.741487 2.595926 3.763732 3.008099 2.148740 17 H 2.752378 3.185549 3.717683 2.497327 2.153018 18 H 3.467096 3.793600 4.302440 3.722518 2.176612 19 O 2.328478 3.289890 2.516803 2.631427 1.435112 20 O 3.591275 4.432835 3.858099 3.884453 2.315205 21 H 4.330055 5.087436 3.955632 4.991316 3.492748 22 O 4.666154 5.092045 4.519081 5.546335 3.608205 23 O 4.314689 4.906576 3.874795 5.134969 3.581625 6 7 8 9 10 6 C 0.000000 7 H 1.092085 0.000000 8 H 1.087350 1.770255 0.000000 9 C 1.518508 2.143786 2.126200 0.000000 10 H 2.153557 2.965411 2.823806 1.305868 0.000000 11 C 2.592741 2.621133 3.352737 1.503282 2.281851 12 H 2.809408 2.636209 3.777719 2.131467 2.540074 13 H 3.513969 3.686335 4.193665 2.149883 2.592124 14 H 2.911676 2.639377 3.487119 2.144102 3.223898 15 C 2.552288 2.659901 3.451717 3.256580 2.908862 16 H 2.828887 2.509639 3.687013 3.745402 3.722039 17 H 3.492078 3.700056 4.278349 4.173166 3.577229 18 H 2.787776 2.893790 3.823412 2.967272 2.515375 19 O 2.401495 3.329617 2.760548 2.781979 2.010376 20 O 2.845463 3.714003 3.445410 2.477917 1.231945 21 H 3.067876 4.100013 2.885032 2.479329 2.255259 22 O 2.470530 3.161396 2.483072 1.388827 2.152658 23 O 2.784616 3.718665 2.375651 2.307212 2.600647 11 12 13 14 15 11 C 0.000000 12 H 1.088604 0.000000 13 H 1.088196 1.770748 0.000000 14 H 1.092685 1.767378 1.770943 0.000000 15 C 3.749308 3.167655 4.538449 4.395926 0.000000 16 H 4.025749 3.354375 4.940031 4.442967 1.090112 17 H 4.730531 4.118695 5.423050 5.447996 1.089293 18 H 3.133659 2.411296 3.776431 3.918801 1.087419 19 O 4.025255 4.053097 4.558322 4.801675 2.442114 20 O 3.435843 3.457676 3.690260 4.407245 2.764126 21 H 3.804039 4.487528 3.940649 4.402663 4.675069 22 O 2.334537 3.275885 2.547050 2.666683 4.555861 23 O 3.618874 4.420520 3.876463 3.990307 4.846904 16 17 18 19 20 16 H 0.000000 17 H 1.770749 0.000000 18 H 1.769419 1.761526 0.000000 19 O 3.373143 2.667325 2.765062 0.000000 20 O 3.786391 3.057879 2.516295 1.388842 0.000000 21 H 5.446162 5.220493 4.616872 2.703712 2.596278 22 O 5.066084 5.407206 4.315491 3.501839 3.213093 23 O 5.459107 5.530461 4.847864 3.150639 3.227049 21 22 23 21 H 0.000000 22 O 1.885096 0.000000 23 O 0.968115 1.418174 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 -2.347750 -0.810245 -0.995216 2 1 0 -2.562044 -0.311848 -1.940289 3 1 0 -1.954245 -1.803400 -1.208238 4 1 0 -3.277648 -0.912540 -0.437471 5 6 0 -1.337988 0.000639 -0.202609 6 6 0 -0.029914 0.180512 -1.013766 7 1 0 -0.171006 0.998873 -1.723010 8 1 0 0.156789 -0.734143 -1.571330 9 6 0 1.186417 0.467389 -0.151149 10 1 0 0.659811 0.255867 1.024961 11 6 0 1.760217 1.856692 -0.172247 12 1 0 0.976196 2.579096 0.047984 13 1 0 2.554412 1.963802 0.563927 14 1 0 2.167816 2.084833 -1.160060 15 6 0 -1.928412 1.330840 0.245847 16 1 0 -2.239423 1.904309 -0.627508 17 1 0 -2.799055 1.156349 0.876793 18 1 0 -1.213488 1.921211 0.814025 19 8 0 -1.025436 -0.835366 0.921204 20 8 0 -0.198515 -0.156350 1.806653 21 1 0 1.484749 -1.824510 0.746218 22 8 0 2.244485 -0.425262 -0.262986 23 8 0 1.779680 -1.762130 -0.173766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105402 1.0209813 0.9091370 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 623.3058318332 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 = 623.2894103047 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000021 -0.000017 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437059 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000703 0.000001230 -0.000002784 2 1 0.000000966 -0.000000704 -0.000001302 3 1 0.000000363 -0.000000650 0.000000123 4 1 -0.000000205 0.000000271 -0.000001196 5 6 -0.000002092 -0.000001349 0.000001357 6 6 0.000002420 0.000000607 0.000001418 7 1 0.000001060 -0.000000903 -0.000000809 8 1 0.000003696 -0.000003848 0.000003175 9 6 0.000002048 -0.000001181 0.000000901 10 1 -0.000011166 0.000006874 -0.000000274 11 6 0.000002230 0.000001579 0.000000695 12 1 0.000003800 -0.000000282 0.000001064 13 1 0.000001291 -0.000000646 -0.000000808 14 1 -0.000001465 0.000000661 -0.000000184 15 6 -0.000000510 0.000000330 0.000001739 16 1 -0.000002064 -0.000000698 -0.000001259 17 1 0.000000749 -0.000000084 0.000000378 18 1 -0.000003555 -0.000000050 -0.000002354 19 8 -0.000005228 0.000000970 -0.000000827 20 8 0.000004095 -0.000001629 -0.000001747 21 1 0.000006486 -0.000000123 -0.000002322 22 8 -0.000000321 -0.000008915 0.000004168 23 8 -0.000003302 0.000008539 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011166 RMS 0.000002921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009527 RMS 0.000002658 Search for a saddle point. Step number 7 out of a maximum of 131 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 --- -0.06395 0.00039 0.00113 0.00187 0.00268 Eigenvalues --- 0.00342 0.01094 0.01483 0.02162 0.02636 Eigenvalues --- 0.03181 0.03549 0.03602 0.03954 0.04317 Eigenvalues --- 0.04339 0.04378 0.04443 0.04498 0.04600 Eigenvalues --- 0.05346 0.06128 0.06773 0.07522 0.08891 Eigenvalues --- 0.09783 0.11425 0.12038 0.12079 0.12368 Eigenvalues --- 0.12606 0.13863 0.14248 0.14384 0.14728 Eigenvalues --- 0.15118 0.15877 0.17019 0.17912 0.18950 Eigenvalues --- 0.21284 0.22559 0.23737 0.24692 0.26560 Eigenvalues --- 0.27521 0.29030 0.29483 0.31219 0.31891 Eigenvalues --- 0.32297 0.32573 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33418 0.33744 0.33805 0.33920 Eigenvalues --- 0.34069 0.43924 0.46590 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.70585 0.65100 0.12734 0.09647 0.07657 A19 D33 D39 R13 D36 1 -0.06979 -0.06384 -0.05880 -0.05747 -0.05269 RFO step: Lambda0=5.144747128D-11 Lambda=-3.43685151D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058614 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05848 0.00000 0.00000 0.00000 0.00000 2.05849 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86926 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92840 0.00001 0.00000 0.00002 0.00002 2.92842 R6 2.87782 0.00000 0.00000 0.00000 0.00000 2.87782 R7 2.71197 0.00000 0.00000 -0.00001 -0.00001 2.71196 R8 2.06374 0.00000 0.00000 -0.00001 -0.00001 2.06374 R9 2.05479 0.00000 0.00000 0.00001 0.00001 2.05480 R10 2.86956 0.00000 0.00000 0.00001 0.00001 2.86958 R11 2.46773 0.00000 0.00000 -0.00005 -0.00005 2.46768 R12 2.84079 0.00000 0.00000 0.00001 0.00001 2.84080 R13 2.62450 0.00000 0.00000 0.00001 0.00001 2.62451 R14 2.32804 0.00000 0.00000 0.00007 0.00007 2.32811 R15 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 R20 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R21 2.62453 0.00000 0.00000 0.00002 0.00002 2.62455 R22 1.82947 -0.00001 0.00000 0.00000 0.00000 1.82947 R23 2.67996 -0.00001 0.00000 -0.00002 -0.00002 2.67994 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92705 0.00000 0.00000 -0.00002 -0.00002 1.92703 A6 1.92905 0.00000 0.00000 0.00002 0.00002 1.92906 A7 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A8 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A9 1.81575 0.00000 0.00000 0.00002 0.00002 1.81577 A10 1.96062 0.00001 0.00000 0.00001 0.00001 1.96062 A11 1.86887 0.00000 0.00000 0.00001 0.00001 1.86888 A12 1.94193 0.00000 0.00000 -0.00003 -0.00003 1.94190 A13 1.89428 0.00000 0.00000 0.00000 0.00000 1.89429 A14 1.89200 0.00000 0.00000 -0.00001 -0.00001 1.89199 A15 1.98309 0.00001 0.00000 0.00003 0.00003 1.98312 A16 1.89601 0.00000 0.00000 0.00002 0.00002 1.89603 A17 1.90799 0.00000 0.00000 0.00001 0.00001 1.90800 A18 1.88880 0.00000 0.00000 -0.00005 -0.00005 1.88875 A19 1.72947 -0.00001 0.00000 -0.00005 -0.00005 1.72942 A20 2.06277 0.00001 0.00000 0.00001 0.00001 2.06278 A21 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02979 A22 1.89258 0.00000 0.00000 0.00011 0.00011 1.89269 A23 1.85005 0.00001 0.00000 -0.00002 -0.00002 1.85003 A24 1.87767 -0.00001 0.00000 -0.00003 -0.00003 1.87764 A25 2.70602 0.00000 0.00000 -0.00005 -0.00005 2.70597 A26 1.91299 0.00000 0.00000 0.00003 0.00003 1.91301 A27 1.93911 0.00000 0.00000 -0.00005 -0.00005 1.93906 A28 1.92627 0.00000 0.00000 0.00002 0.00002 1.92629 A29 1.90017 0.00000 0.00000 -0.00001 -0.00001 1.90016 A30 1.88914 0.00000 0.00000 -0.00001 -0.00001 1.88913 A31 1.89524 0.00000 0.00000 0.00002 0.00002 1.89526 A32 1.91155 0.00000 0.00000 0.00000 0.00000 1.91154 A33 1.91828 0.00000 0.00000 -0.00003 -0.00003 1.91825 A34 1.95324 0.00000 0.00000 0.00003 0.00003 1.95327 A35 1.89683 0.00000 0.00000 0.00001 0.00001 1.89684 A36 1.89713 0.00000 0.00000 -0.00001 -0.00001 1.89713 A37 1.88578 0.00000 0.00000 -0.00001 -0.00001 1.88578 A38 1.92209 0.00000 0.00000 -0.00002 -0.00002 1.92208 A39 1.74557 0.00000 0.00000 0.00002 0.00002 1.74559 A40 1.92957 0.00000 0.00000 0.00004 0.00004 1.92961 A41 1.79299 0.00000 0.00000 0.00000 0.00000 1.79300 D1 -1.02177 0.00000 0.00000 0.00031 0.00031 -1.02146 D2 1.16849 0.00000 0.00000 0.00032 0.00032 1.16881 D3 -3.02228 0.00000 0.00000 0.00030 0.00030 -3.02198 D4 1.06730 0.00000 0.00000 0.00030 0.00030 1.06760 D5 -3.02561 0.00000 0.00000 0.00030 0.00030 -3.02531 D6 -0.93320 0.00000 0.00000 0.00028 0.00028 -0.93292 D7 -3.11308 0.00000 0.00000 0.00030 0.00030 -3.11278 D8 -0.92282 0.00000 0.00000 0.00031 0.00031 -0.92251 D9 1.16959 0.00000 0.00000 0.00029 0.00029 1.16988 D10 1.41702 0.00000 0.00000 0.00017 0.00017 1.41719 D11 -0.63933 0.00000 0.00000 0.00015 0.00015 -0.63919 D12 -2.73972 0.00000 0.00000 0.00020 0.00020 -2.73953 D13 -0.76247 0.00000 0.00000 0.00016 0.00016 -0.76230 D14 -2.81882 0.00000 0.00000 0.00014 0.00014 -2.81868 D15 1.36397 0.00000 0.00000 0.00019 0.00019 1.36416 D16 -2.89942 0.00000 0.00000 0.00019 0.00019 -2.89924 D17 1.32741 0.00000 0.00000 0.00017 0.00017 1.32757 D18 -0.77299 0.00000 0.00000 0.00022 0.00022 -0.77277 D19 -1.03547 0.00000 0.00000 0.00069 0.00069 -1.03478 D20 1.04724 0.00000 0.00000 0.00068 0.00068 1.04792 D21 -3.14058 0.00000 0.00000 0.00068 0.00068 -3.13990 D22 1.13678 0.00000 0.00000 0.00069 0.00069 1.13747 D23 -3.06369 0.00000 0.00000 0.00068 0.00068 -3.06301 D24 -0.96832 0.00000 0.00000 0.00068 0.00068 -0.96764 D25 -3.05133 0.00000 0.00000 0.00068 0.00068 -3.05065 D26 -0.96862 0.00000 0.00000 0.00067 0.00067 -0.96795 D27 1.12675 0.00000 0.00000 0.00067 0.00067 1.12742 D28 -3.04250 0.00000 0.00000 0.00002 0.00002 -3.04249 D29 1.19826 0.00000 0.00000 0.00001 0.00001 1.19827 D30 -0.95031 -0.00001 0.00000 0.00001 0.00001 -0.95029 D31 0.15426 0.00000 0.00000 -0.00054 -0.00054 0.15372 D32 -1.88234 0.00000 0.00000 -0.00065 -0.00065 -1.88299 D33 2.12619 0.00000 0.00000 -0.00060 -0.00060 2.12559 D34 2.27306 0.00000 0.00000 -0.00051 -0.00051 2.27254 D35 0.23646 0.00000 0.00000 -0.00062 -0.00062 0.23584 D36 -2.03820 0.00000 0.00000 -0.00057 -0.00057 -2.03877 D37 -1.94794 0.00000 0.00000 -0.00052 -0.00052 -1.94845 D38 2.29865 0.00000 0.00000 -0.00062 -0.00062 2.29803 D39 0.02399 0.00000 0.00000 -0.00057 -0.00057 0.02342 D40 0.24586 0.00000 0.00000 0.00157 0.00157 0.24743 D41 2.40815 0.00001 0.00000 0.00161 0.00161 2.40976 D42 -1.86323 0.00000 0.00000 0.00162 0.00162 -1.86161 D43 0.93193 0.00000 0.00000 0.00149 0.00149 0.93342 D44 3.03269 0.00000 0.00000 0.00147 0.00147 3.03416 D45 -1.14712 0.00000 0.00000 0.00147 0.00147 -1.14564 D46 -1.01533 0.00000 0.00000 0.00147 0.00147 -1.01386 D47 1.08543 0.00000 0.00000 0.00144 0.00144 1.08688 D48 -3.09437 0.00000 0.00000 0.00145 0.00145 -3.09293 D49 -3.00905 0.00000 0.00000 0.00145 0.00145 -3.00761 D50 -0.90829 0.00000 0.00000 0.00142 0.00142 -0.90687 D51 1.19509 0.00000 0.00000 0.00143 0.00143 1.19652 D52 -0.83971 0.00000 0.00000 0.00033 0.00033 -0.83938 D53 1.06217 0.00000 0.00000 0.00025 0.00025 1.06243 D54 3.08411 0.00000 0.00000 0.00036 0.00036 3.08447 D55 0.11911 0.00000 0.00000 -0.00137 -0.00137 0.11775 D56 -0.86478 0.00000 0.00000 0.00017 0.00017 -0.86461 D57 -1.18393 -0.00001 0.00000 -0.00002 -0.00002 -1.18395 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002563 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.715852D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352168 -0.806221 -0.988627 2 1 0 -2.556419 -0.326683 -1.945606 3 1 0 -1.970164 -1.808705 -1.177522 4 1 0 -3.285519 -0.884432 -0.432756 5 6 0 -1.335618 0.009831 -0.210127 6 6 0 -0.022287 0.155566 -1.019660 7 1 0 -0.150510 0.959624 -1.747459 8 1 0 0.155252 -0.773496 -1.556003 9 6 0 1.194194 0.446565 -0.158626 10 1 0 0.660291 0.268373 1.019683 11 6 0 1.785753 1.827653 -0.208785 12 1 0 1.010483 2.564692 -0.006820 13 1 0 2.579327 1.940882 0.527141 14 1 0 2.198802 2.028684 -1.200216 15 6 0 -1.911416 1.356821 0.206077 16 1 0 -2.212621 1.914069 -0.681106 17 1 0 -2.786164 1.207071 0.837701 18 1 0 -1.191314 1.951301 0.763322 19 8 0 -1.037715 -0.804540 0.933371 20 8 0 -0.205981 -0.115958 1.806860 21 1 0 1.459609 -1.828252 0.791120 22 8 0 2.241243 -0.461702 -0.245775 23 8 0 1.759102 -1.790244 -0.128721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089717 0.000000 3 H 1.089303 1.769191 0.000000 4 H 1.089153 1.769572 1.771755 0.000000 5 C 1.518347 2.148368 2.155359 2.156707 0.000000 6 C 2.520782 2.740760 2.770830 3.474872 1.549652 7 H 2.922555 2.735369 3.361489 3.867462 2.161013 8 H 2.571020 2.775715 2.394222 3.621173 2.155847 9 C 3.851631 4.225910 4.017157 4.681296 2.567750 10 H 3.776635 4.415230 4.007650 4.359812 2.358586 11 C 4.966673 5.148997 5.316810 5.755291 3.612124 12 H 4.861525 4.984148 5.420461 5.525713 3.474599 13 H 5.844979 6.134511 6.137031 6.580290 4.427112 14 H 5.365892 5.358684 5.666246 6.257237 4.189054 15 C 2.510046 2.807125 3.455191 2.705453 1.522876 16 H 2.741172 2.595790 3.763544 3.007390 2.148739 17 H 2.752666 3.186217 3.717779 2.497559 2.153000 18 H 3.467108 3.793549 4.302456 3.722590 2.176633 19 O 2.328490 3.289881 2.516680 2.631598 1.435107 20 O 3.591286 4.432828 3.858013 3.884583 2.315197 21 H 4.329168 5.086538 3.954652 4.990482 3.492039 22 O 4.665828 5.091681 4.518685 5.546058 3.607984 23 O 4.313964 4.905793 3.873983 5.134310 3.581088 6 7 8 9 10 6 C 0.000000 7 H 1.092082 0.000000 8 H 1.087354 1.770268 0.000000 9 C 1.518515 2.143794 2.126173 0.000000 10 H 2.153499 2.965182 2.823954 1.305840 0.000000 11 C 2.592760 2.621089 3.352537 1.503284 2.281919 12 H 2.810044 2.637039 3.778212 2.131491 2.539571 13 H 3.514021 3.686284 4.193265 2.149849 2.592794 14 H 2.911085 2.638491 3.486387 2.144120 3.223921 15 C 2.552303 2.659860 3.451708 3.256745 2.908668 16 H 2.829226 2.510055 3.687177 3.746058 3.722181 17 H 3.492058 3.700128 4.278363 4.173043 3.576636 18 H 2.787528 2.893219 3.823222 2.967300 2.515236 19 O 2.401505 3.329603 2.760637 2.781931 2.010427 20 O 2.845467 3.713911 3.445532 2.477914 1.231984 21 H 3.067649 4.099892 2.884934 2.479365 2.255434 22 O 2.470523 3.161599 2.482996 1.388832 2.152626 23 O 2.784474 3.718697 2.375552 2.307234 2.600793 11 12 13 14 15 11 C 0.000000 12 H 1.088604 0.000000 13 H 1.088195 1.770742 0.000000 14 H 1.092684 1.767371 1.770952 0.000000 15 C 3.750047 3.168875 4.539932 4.395788 0.000000 16 H 4.027103 3.356542 4.941999 4.443340 1.090112 17 H 4.731034 4.119572 5.424336 5.447755 1.089292 18 H 3.134200 2.411903 3.778045 3.918464 1.087417 19 O 4.025535 4.053492 4.559096 4.801499 2.442087 20 O 3.436198 3.457615 3.691370 4.407378 2.764072 21 H 3.804185 4.487357 3.940789 4.403156 4.674481 22 O 2.334521 3.275810 2.546392 2.667356 4.555850 23 O 3.618882 4.420493 3.876110 3.990696 4.846525 16 17 18 19 20 16 H 0.000000 17 H 1.770754 0.000000 18 H 1.769414 1.761521 0.000000 19 O 3.373096 2.666985 2.765352 0.000000 20 O 3.786501 3.057290 2.516628 1.388852 0.000000 21 H 5.445888 5.219381 4.616621 2.702748 2.595740 22 O 5.066627 5.406805 4.315473 3.501354 3.212748 23 O 5.459089 5.529676 4.847665 3.149895 3.226648 21 22 23 21 H 0.000000 22 O 1.885088 0.000000 23 O 0.968116 1.418162 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 -2.347686 -0.809874 -0.995402 2 1 0 -2.561752 -0.311427 -1.940500 3 1 0 -1.954260 -1.803070 -1.208384 4 1 0 -3.277693 -0.912072 -0.437823 5 6 0 -1.337946 0.000856 -0.202610 6 6 0 -0.029868 0.180949 -1.013733 7 1 0 -0.170922 0.999576 -1.722673 8 1 0 0.156768 -0.733529 -1.571619 9 6 0 1.186539 0.467397 -0.151069 10 1 0 0.659754 0.256128 1.024975 11 6 0 1.760980 1.856437 -0.172301 12 1 0 0.977616 2.579143 0.049275 13 1 0 2.556165 1.962793 0.562912 14 1 0 2.167419 2.084837 -1.160531 15 6 0 -1.928409 1.330935 0.246159 16 1 0 -2.240080 1.904301 -0.627029 17 1 0 -2.798630 1.156235 0.877627 18 1 0 -1.213308 1.921510 0.813897 19 8 0 -1.025372 -0.835367 0.921028 20 8 0 -0.198482 -0.156480 1.806621 21 1 0 1.483650 -1.824820 0.745990 22 8 0 2.244226 -0.425728 -0.262784 23 8 0 1.778830 -1.762401 -0.173913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105118 1.0210505 0.9091826 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 623.3122434012 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 = 623.2958224420 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000007 0.000091 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437053 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000620 -0.000000412 -0.000000516 2 1 0.000000478 -0.000000281 -0.000000903 3 1 0.000000569 -0.000000295 -0.000000462 4 1 0.000000142 -0.000000343 -0.000000900 5 6 0.000000520 -0.000000817 0.000002502 6 6 -0.000000448 -0.000001324 0.000001318 7 1 0.000000460 -0.000000069 0.000000107 8 1 0.000001632 -0.000000798 0.000000579 9 6 -0.000001757 0.000001887 -0.000001587 10 1 -0.000000166 -0.000004741 0.000003221 11 6 0.000000192 0.000000142 0.000001376 12 1 -0.000001045 0.000000160 -0.000001461 13 1 -0.000001474 0.000000917 0.000001873 14 1 0.000001789 -0.000000776 0.000001091 15 6 0.000000290 0.000000143 -0.000001355 16 1 0.000000303 0.000000108 -0.000001382 17 1 -0.000000593 0.000000186 -0.000001464 18 1 -0.000000270 0.000000803 -0.000000995 19 8 -0.000002957 0.000002509 0.000000532 20 8 -0.000002622 0.000002766 -0.000002490 21 1 0.000007314 -0.000000156 -0.000002315 22 8 -0.000000110 -0.000006133 0.000000296 23 8 -0.000002866 0.000006524 0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007314 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010835 RMS 0.000001907 Search for a saddle point. Step number 8 out of a maximum of 131 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 --- -0.06409 0.00051 0.00155 0.00189 0.00264 Eigenvalues --- 0.00352 0.01193 0.01602 0.02182 0.02647 Eigenvalues --- 0.03187 0.03555 0.03602 0.03956 0.04317 Eigenvalues --- 0.04339 0.04378 0.04443 0.04498 0.04600 Eigenvalues --- 0.05347 0.06128 0.06773 0.07522 0.08893 Eigenvalues --- 0.09778 0.11424 0.12038 0.12078 0.12368 Eigenvalues --- 0.12610 0.13860 0.14248 0.14386 0.14728 Eigenvalues --- 0.15119 0.15878 0.17017 0.17913 0.18965 Eigenvalues --- 0.21284 0.22555 0.23739 0.24693 0.26553 Eigenvalues --- 0.27521 0.29031 0.29503 0.31227 0.31884 Eigenvalues --- 0.32296 0.32568 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33416 0.33744 0.33804 0.33917 Eigenvalues --- 0.34075 0.43928 0.46599 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.70573 0.65105 0.12746 0.09730 0.07679 A19 D33 D39 R13 D36 1 -0.07092 -0.06463 -0.05891 -0.05702 -0.05252 RFO step: Lambda0=8.154234232D-12 Lambda=-2.43373166D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033484 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86926 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92842 0.00000 0.00000 0.00001 0.00001 2.92842 R6 2.87782 0.00000 0.00000 0.00001 0.00001 2.87782 R7 2.71196 0.00000 0.00000 -0.00002 -0.00002 2.71194 R8 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R9 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R10 2.86958 0.00000 0.00000 -0.00001 -0.00001 2.86957 R11 2.46768 0.00000 0.00000 0.00003 0.00003 2.46771 R12 2.84080 0.00000 0.00000 0.00001 0.00001 2.84080 R13 2.62451 0.00000 0.00000 0.00002 0.00002 2.62453 R14 2.32811 0.00000 0.00000 -0.00005 -0.00005 2.32807 R15 2.05716 0.00000 0.00000 -0.00001 -0.00001 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R20 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R21 2.62455 0.00000 0.00000 -0.00002 -0.00002 2.62453 R22 1.82947 -0.00001 0.00000 -0.00002 -0.00002 1.82945 R23 2.67994 -0.00001 0.00000 -0.00003 -0.00003 2.67991 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92703 0.00000 0.00000 0.00001 0.00001 1.92704 A6 1.92906 0.00000 0.00000 -0.00001 -0.00001 1.92906 A7 1.92848 0.00000 0.00000 -0.00001 -0.00001 1.92847 A8 1.94161 0.00000 0.00000 -0.00001 -0.00001 1.94160 A9 1.81577 0.00000 0.00000 0.00000 0.00000 1.81577 A10 1.96062 0.00000 0.00000 0.00001 0.00001 1.96063 A11 1.86888 0.00000 0.00000 0.00001 0.00001 1.86888 A12 1.94190 0.00000 0.00000 0.00001 0.00001 1.94191 A13 1.89429 0.00000 0.00000 -0.00001 -0.00001 1.89427 A14 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A15 1.98312 0.00000 0.00000 0.00001 0.00001 1.98313 A16 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A17 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A18 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A19 1.72942 0.00000 0.00000 -0.00002 -0.00002 1.72940 A20 2.06278 0.00000 0.00000 0.00002 0.00002 2.06280 A21 2.02979 0.00000 0.00000 -0.00001 -0.00001 2.02978 A22 1.89269 0.00000 0.00000 -0.00005 -0.00005 1.89264 A23 1.85003 0.00000 0.00000 0.00011 0.00011 1.85014 A24 1.87764 0.00000 0.00000 -0.00004 -0.00004 1.87761 A25 2.70597 0.00000 0.00000 0.00005 0.00005 2.70603 A26 1.91301 0.00000 0.00000 0.00000 0.00000 1.91302 A27 1.93906 0.00000 0.00000 0.00002 0.00002 1.93908 A28 1.92629 0.00000 0.00000 -0.00002 -0.00002 1.92627 A29 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A30 1.88913 0.00000 0.00000 0.00001 0.00001 1.88913 A31 1.89526 0.00000 0.00000 -0.00001 -0.00001 1.89525 A32 1.91154 0.00000 0.00000 0.00000 0.00000 1.91155 A33 1.91825 0.00000 0.00000 0.00000 0.00000 1.91825 A34 1.95327 0.00000 0.00000 0.00001 0.00001 1.95328 A35 1.89684 0.00000 0.00000 0.00000 0.00000 1.89683 A36 1.89713 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A38 1.92208 0.00000 0.00000 0.00000 0.00000 1.92208 A39 1.74559 0.00000 0.00000 0.00001 0.00001 1.74560 A40 1.92961 0.00001 0.00000 -0.00001 -0.00001 1.92960 A41 1.79300 0.00000 0.00000 -0.00003 -0.00003 1.79296 D1 -1.02146 0.00000 0.00000 -0.00011 -0.00011 -1.02157 D2 1.16881 0.00000 0.00000 -0.00012 -0.00012 1.16869 D3 -3.02198 0.00000 0.00000 -0.00011 -0.00011 -3.02210 D4 1.06760 0.00000 0.00000 -0.00011 -0.00011 1.06750 D5 -3.02531 0.00000 0.00000 -0.00011 -0.00011 -3.02542 D6 -0.93292 0.00000 0.00000 -0.00011 -0.00011 -0.93302 D7 -3.11278 0.00000 0.00000 -0.00011 -0.00011 -3.11289 D8 -0.92251 0.00000 0.00000 -0.00012 -0.00012 -0.92262 D9 1.16988 0.00000 0.00000 -0.00011 -0.00011 1.16977 D10 1.41719 0.00000 0.00000 -0.00008 -0.00008 1.41711 D11 -0.63919 0.00000 0.00000 -0.00007 -0.00007 -0.63926 D12 -2.73953 0.00000 0.00000 -0.00008 -0.00008 -2.73961 D13 -0.76230 0.00000 0.00000 -0.00006 -0.00006 -0.76236 D14 -2.81868 0.00000 0.00000 -0.00005 -0.00005 -2.81873 D15 1.36416 0.00000 0.00000 -0.00006 -0.00006 1.36410 D16 -2.89924 0.00000 0.00000 -0.00008 -0.00008 -2.89932 D17 1.32757 0.00000 0.00000 -0.00008 -0.00008 1.32750 D18 -0.77277 0.00000 0.00000 -0.00009 -0.00009 -0.77285 D19 -1.03478 0.00000 0.00000 -0.00008 -0.00008 -1.03486 D20 1.04792 0.00000 0.00000 -0.00008 -0.00008 1.04784 D21 -3.13990 0.00000 0.00000 -0.00008 -0.00008 -3.13998 D22 1.13747 0.00000 0.00000 -0.00010 -0.00010 1.13737 D23 -3.06301 0.00000 0.00000 -0.00011 -0.00011 -3.06311 D24 -0.96764 0.00000 0.00000 -0.00011 -0.00011 -0.96775 D25 -3.05065 0.00000 0.00000 -0.00008 -0.00008 -3.05073 D26 -0.96795 0.00000 0.00000 -0.00008 -0.00008 -0.96803 D27 1.12742 0.00000 0.00000 -0.00008 -0.00008 1.12733 D28 -3.04249 0.00000 0.00000 -0.00005 -0.00005 -3.04254 D29 1.19827 0.00000 0.00000 -0.00004 -0.00004 1.19823 D30 -0.95029 0.00000 0.00000 -0.00006 -0.00006 -0.95035 D31 0.15372 0.00000 0.00000 0.00023 0.00023 0.15395 D32 -1.88299 0.00000 0.00000 0.00030 0.00030 -1.88269 D33 2.12559 0.00000 0.00000 0.00035 0.00035 2.12593 D34 2.27254 0.00000 0.00000 0.00022 0.00022 2.27277 D35 0.23584 0.00000 0.00000 0.00029 0.00029 0.23613 D36 -2.03877 0.00000 0.00000 0.00034 0.00034 -2.03843 D37 -1.94845 0.00000 0.00000 0.00022 0.00022 -1.94823 D38 2.29803 0.00000 0.00000 0.00029 0.00029 2.29832 D39 0.02342 0.00000 0.00000 0.00034 0.00034 0.02376 D40 0.24743 0.00000 0.00000 -0.00068 -0.00068 0.24675 D41 2.40976 0.00000 0.00000 -0.00069 -0.00069 2.40907 D42 -1.86161 0.00000 0.00000 -0.00070 -0.00070 -1.86231 D43 0.93342 0.00000 0.00000 -0.00081 -0.00081 0.93261 D44 3.03416 0.00000 0.00000 -0.00080 -0.00080 3.03336 D45 -1.14564 0.00000 0.00000 -0.00081 -0.00081 -1.14645 D46 -1.01386 0.00000 0.00000 -0.00076 -0.00076 -1.01462 D47 1.08688 0.00000 0.00000 -0.00074 -0.00074 1.08613 D48 -3.09293 0.00000 0.00000 -0.00076 -0.00076 -3.09369 D49 -3.00761 0.00000 0.00000 -0.00085 -0.00085 -3.00845 D50 -0.90687 0.00000 0.00000 -0.00083 -0.00083 -0.90770 D51 1.19652 0.00000 0.00000 -0.00085 -0.00085 1.19567 D52 -0.83938 0.00000 0.00000 -0.00013 -0.00013 -0.83951 D53 1.06243 0.00000 0.00000 -0.00009 -0.00009 1.06234 D54 3.08447 0.00000 0.00000 -0.00011 -0.00011 3.08436 D55 0.11775 0.00000 0.00000 0.00058 0.00058 0.11833 D56 -0.86461 0.00000 0.00000 -0.00006 -0.00006 -0.86467 D57 -1.18395 -0.00001 0.00000 -0.00072 -0.00072 -1.18467 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002034 0.001800 NO RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.216458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352298 -0.806122 -0.988566 2 1 0 -2.556586 -0.326548 -1.945520 3 1 0 -1.970347 -1.808616 -1.177509 4 1 0 -3.285620 -0.884308 -0.432644 5 6 0 -1.335674 0.009873 -0.210097 6 6 0 -0.022332 0.155437 -1.019648 7 1 0 -0.150521 0.959420 -1.747540 8 1 0 0.155151 -0.773694 -1.555885 9 6 0 1.194168 0.446474 -0.158661 10 1 0 0.660309 0.268158 1.019668 11 6 0 1.785586 1.827631 -0.208681 12 1 0 1.010086 2.564609 -0.007392 13 1 0 2.578655 1.941117 0.527751 14 1 0 2.199283 2.028508 -1.199874 15 6 0 -1.911364 1.356938 0.206024 16 1 0 -2.212437 1.914199 -0.681197 17 1 0 -2.786184 1.207294 0.837574 18 1 0 -1.191254 1.951358 0.763320 19 8 0 -1.037854 -0.804467 0.933434 20 8 0 -0.206017 -0.115950 1.806856 21 1 0 1.460686 -1.828523 0.791083 22 8 0 2.241338 -0.461647 -0.246040 23 8 0 1.759392 -1.790245 -0.128989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089153 1.769571 1.771754 0.000000 5 C 1.518349 2.148371 2.155365 2.156705 0.000000 6 C 2.520774 2.740801 2.770774 3.474866 1.549654 7 H 2.922499 2.735335 3.361358 3.867445 2.161009 8 H 2.571031 2.775838 2.394154 3.621162 2.155849 9 C 3.851643 4.225941 4.017167 4.681297 2.567755 10 H 3.776623 4.415250 4.007609 4.359788 2.358598 11 C 4.966583 5.148937 5.316761 5.755163 3.611995 12 H 4.861086 4.983601 5.420079 5.525302 3.474242 13 H 5.844727 6.134336 6.136924 6.579902 4.426748 14 H 5.366252 5.359157 5.666554 6.257580 4.189328 15 C 2.510039 2.807058 3.455195 2.705487 1.522879 16 H 2.741200 2.595746 3.763547 3.007514 2.148745 17 H 2.752615 3.186063 3.717777 2.497537 2.153001 18 H 3.467106 3.793521 4.302466 3.722594 2.176640 19 O 2.328487 3.289883 2.516732 2.631539 1.435099 20 O 3.591273 4.432815 3.858032 3.884545 2.315179 21 H 4.330276 5.087572 3.955721 4.991640 3.493091 22 O 4.665993 5.091813 4.518877 5.546236 3.608135 23 O 4.314320 4.906104 3.874362 5.134693 3.581401 6 7 8 9 10 6 C 0.000000 7 H 1.092084 0.000000 8 H 1.087353 1.770269 0.000000 9 C 1.518510 2.143790 2.126170 0.000000 10 H 2.153489 2.965254 2.823848 1.305857 0.000000 11 C 2.592772 2.621142 3.352636 1.503287 2.281895 12 H 2.809743 2.636619 3.777964 2.131494 2.539859 13 H 3.514005 3.686337 4.193461 2.149867 2.592455 14 H 2.911434 2.639028 3.486769 2.144111 3.223916 15 C 2.552316 2.659888 3.451725 3.256727 2.908773 16 H 2.829195 2.510017 3.687183 3.745959 3.722239 17 H 3.492070 3.700132 4.278366 4.173072 3.576794 18 H 2.787594 2.893352 3.823275 2.967315 2.515385 19 O 2.401506 3.329607 2.760601 2.781986 2.010403 20 O 2.845437 3.713924 3.445446 2.477921 1.231960 21 H 3.068254 4.100392 2.885366 2.479648 2.255864 22 O 2.470519 3.161475 2.482991 1.388842 2.152739 23 O 2.784509 3.718619 2.375498 2.307221 2.600850 11 12 13 14 15 11 C 0.000000 12 H 1.088602 0.000000 13 H 1.088196 1.770742 0.000000 14 H 1.092684 1.767373 1.770945 0.000000 15 C 3.749796 3.168420 4.539278 4.396018 0.000000 16 H 4.026779 3.355846 4.941339 4.443575 1.090112 17 H 4.730808 4.119216 5.423650 5.447978 1.089293 18 H 3.133954 2.411632 3.777275 3.918650 1.087416 19 O 4.025442 4.053380 4.558722 4.801646 2.442093 20 O 3.436041 3.457716 3.690804 4.407334 2.764104 21 H 3.804280 4.487784 3.940734 4.402967 4.675486 22 O 2.334502 3.275844 2.546725 2.666915 4.555935 23 O 3.618848 4.420520 3.876282 3.990384 4.846797 16 17 18 19 20 16 H 0.000000 17 H 1.770753 0.000000 18 H 1.769413 1.761519 0.000000 19 O 3.373103 2.667027 2.765329 0.000000 20 O 3.786506 3.057409 2.516629 1.388839 0.000000 21 H 5.446778 5.220560 4.617472 2.704007 2.596651 22 O 5.066568 5.406992 4.315563 3.501683 3.213010 23 O 5.459235 5.530076 4.847898 3.150410 3.227009 21 22 23 21 H 0.000000 22 O 1.885044 0.000000 23 O 0.968103 1.418149 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 -2.347677 -0.810187 -0.995298 2 1 0 -2.561788 -0.311868 -1.940454 3 1 0 -1.954190 -1.803383 -1.208161 4 1 0 -3.277673 -0.912377 -0.437696 5 6 0 -1.337987 0.000712 -0.202610 6 6 0 -0.029877 0.180653 -1.013718 7 1 0 -0.170948 0.999086 -1.722882 8 1 0 0.156829 -0.733961 -1.571355 9 6 0 1.186476 0.467396 -0.151086 10 1 0 0.659703 0.256123 1.024982 11 6 0 1.760631 1.856557 -0.172354 12 1 0 0.976949 2.579165 0.048401 13 1 0 2.555263 1.963347 0.563394 14 1 0 2.167745 2.084702 -1.160366 15 6 0 -1.928506 1.330873 0.245851 16 1 0 -2.240063 1.904091 -0.627475 17 1 0 -2.798813 1.156281 0.877232 18 1 0 -1.213485 1.921547 0.813586 19 8 0 -1.025463 -0.835283 0.921201 20 8 0 -0.198584 -0.156238 1.806664 21 1 0 1.484892 -1.824823 0.746318 22 8 0 2.244382 -0.425481 -0.262843 23 8 0 1.779318 -1.762243 -0.173801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105283 1.0209809 0.9091381 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 623.3049984507 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 = 623.2885775385 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000012 -0.000054 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437071 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000303 -0.000000273 -0.000000490 2 1 0.000000881 -0.000000630 -0.000000794 3 1 0.000000404 -0.000000302 -0.000000048 4 1 0.000000148 -0.000000051 -0.000001027 5 6 0.000000232 0.000000760 -0.000001312 6 6 0.000000270 0.000000304 -0.000000541 7 1 0.000000678 -0.000000883 -0.000000742 8 1 0.000000308 -0.000000386 0.000000934 9 6 -0.000001419 0.000002238 0.000000329 10 1 0.000002754 -0.000005230 0.000000624 11 6 -0.000000661 0.000000093 0.000000483 12 1 -0.000000289 0.000000264 0.000000485 13 1 -0.000000083 0.000000128 0.000000356 14 1 -0.000000145 -0.000000042 0.000000439 15 6 -0.000000116 -0.000000158 -0.000000740 16 1 0.000000283 -0.000000228 -0.000001177 17 1 -0.000000537 0.000000218 -0.000001408 18 1 -0.000000018 -0.000000006 -0.000000405 19 8 0.000000823 -0.000001224 -0.000000429 20 8 -0.000002087 0.000004022 0.000000002 21 1 -0.000002485 0.000000357 0.000002764 22 8 0.000000442 0.000002656 0.000002262 23 8 0.000000313 -0.000001628 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005230 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003541 RMS 0.000000708 Search for a saddle point. Step number 9 out of a maximum of 131 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 --- -0.06401 0.00094 0.00149 0.00184 0.00264 Eigenvalues --- 0.00368 0.01203 0.01647 0.02186 0.02647 Eigenvalues --- 0.03200 0.03574 0.03602 0.03956 0.04318 Eigenvalues --- 0.04340 0.04378 0.04446 0.04498 0.04602 Eigenvalues --- 0.05351 0.06128 0.06773 0.07522 0.08899 Eigenvalues --- 0.09789 0.11463 0.12041 0.12081 0.12368 Eigenvalues --- 0.12612 0.13871 0.14250 0.14394 0.14729 Eigenvalues --- 0.15120 0.15877 0.17022 0.17913 0.18964 Eigenvalues --- 0.21294 0.22562 0.23740 0.24692 0.26559 Eigenvalues --- 0.27521 0.29031 0.29490 0.31219 0.31888 Eigenvalues --- 0.32297 0.32572 0.32980 0.33132 0.33144 Eigenvalues --- 0.33361 0.33417 0.33745 0.33805 0.33919 Eigenvalues --- 0.34079 0.43936 0.46596 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.70561 0.65067 0.12753 0.09725 0.07664 A19 D33 D39 R13 D43 1 -0.07097 -0.06539 -0.05898 -0.05732 -0.05441 RFO step: Lambda0=7.039438477D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008990 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86926 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92842 0.00000 0.00000 -0.00001 -0.00001 2.92841 R6 2.87782 0.00000 0.00000 0.00000 0.00000 2.87782 R7 2.71194 0.00000 0.00000 0.00001 0.00001 2.71195 R8 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R9 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R10 2.86957 0.00000 0.00000 0.00000 0.00000 2.86957 R11 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R12 2.84080 0.00000 0.00000 0.00000 0.00000 2.84080 R13 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R14 2.32807 0.00000 0.00000 -0.00001 -0.00001 2.32805 R15 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05846 0.00000 0.00000 0.00000 0.00000 2.05847 R20 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R21 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R22 1.82945 0.00000 0.00000 0.00001 0.00001 1.82946 R23 2.67991 0.00000 0.00000 0.00001 0.00001 2.67993 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A6 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A7 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A8 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A9 1.81577 0.00000 0.00000 0.00000 0.00000 1.81577 A10 1.96063 0.00000 0.00000 0.00001 0.00001 1.96065 A11 1.86888 0.00000 0.00000 -0.00001 -0.00001 1.86887 A12 1.94191 0.00000 0.00000 -0.00001 -0.00001 1.94191 A13 1.89427 0.00000 0.00000 0.00001 0.00001 1.89429 A14 1.89199 0.00000 0.00000 -0.00001 -0.00001 1.89198 A15 1.98313 0.00000 0.00000 0.00000 0.00000 1.98313 A16 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89602 A17 1.90800 0.00000 0.00000 0.00001 0.00001 1.90801 A18 1.88875 0.00000 0.00000 -0.00001 -0.00001 1.88875 A19 1.72940 0.00000 0.00000 0.00003 0.00003 1.72943 A20 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06279 A21 2.02978 0.00000 0.00000 0.00000 0.00000 2.02979 A22 1.89264 0.00000 0.00000 0.00000 0.00000 1.89264 A23 1.85014 0.00000 0.00000 -0.00005 -0.00005 1.85009 A24 1.87761 0.00000 0.00000 0.00002 0.00002 1.87763 A25 2.70603 0.00000 0.00000 0.00000 0.00000 2.70603 A26 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A27 1.93908 0.00000 0.00000 0.00000 0.00000 1.93908 A28 1.92627 0.00000 0.00000 0.00000 0.00000 1.92627 A29 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A30 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A31 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A32 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A33 1.91825 0.00000 0.00000 0.00000 0.00000 1.91825 A34 1.95328 0.00000 0.00000 -0.00001 -0.00001 1.95327 A35 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A36 1.89712 0.00000 0.00000 0.00001 0.00001 1.89713 A37 1.88578 0.00000 0.00000 0.00000 0.00000 1.88577 A38 1.92208 0.00000 0.00000 -0.00001 -0.00001 1.92206 A39 1.74560 0.00000 0.00000 -0.00002 -0.00002 1.74558 A40 1.92960 0.00000 0.00000 -0.00001 -0.00001 1.92959 A41 1.79296 0.00000 0.00000 0.00001 0.00001 1.79297 D1 -1.02157 0.00000 0.00000 0.00002 0.00002 -1.02155 D2 1.16869 0.00000 0.00000 0.00004 0.00004 1.16873 D3 -3.02210 0.00000 0.00000 0.00004 0.00004 -3.02206 D4 1.06750 0.00000 0.00000 0.00002 0.00002 1.06752 D5 -3.02542 0.00000 0.00000 0.00004 0.00004 -3.02538 D6 -0.93302 0.00000 0.00000 0.00003 0.00003 -0.93299 D7 -3.11289 0.00000 0.00000 0.00002 0.00002 -3.11287 D8 -0.92262 0.00000 0.00000 0.00004 0.00004 -0.92259 D9 1.16977 0.00000 0.00000 0.00003 0.00003 1.16981 D10 1.41711 0.00000 0.00000 -0.00005 -0.00005 1.41706 D11 -0.63926 0.00000 0.00000 -0.00004 -0.00004 -0.63930 D12 -2.73961 0.00000 0.00000 -0.00002 -0.00002 -2.73963 D13 -0.76236 0.00000 0.00000 -0.00006 -0.00006 -0.76242 D14 -2.81873 0.00000 0.00000 -0.00005 -0.00005 -2.81878 D15 1.36410 0.00000 0.00000 -0.00003 -0.00003 1.36407 D16 -2.89932 0.00000 0.00000 -0.00005 -0.00005 -2.89937 D17 1.32750 0.00000 0.00000 -0.00004 -0.00004 1.32745 D18 -0.77285 0.00000 0.00000 -0.00003 -0.00003 -0.77288 D19 -1.03486 0.00000 0.00000 -0.00008 -0.00008 -1.03495 D20 1.04784 0.00000 0.00000 -0.00008 -0.00008 1.04775 D21 -3.13998 0.00000 0.00000 -0.00009 -0.00009 -3.14007 D22 1.13737 0.00000 0.00000 -0.00007 -0.00007 1.13730 D23 -3.06311 0.00000 0.00000 -0.00007 -0.00007 -3.06319 D24 -0.96775 0.00000 0.00000 -0.00008 -0.00008 -0.96783 D25 -3.05073 0.00000 0.00000 -0.00008 -0.00008 -3.05081 D26 -0.96803 0.00000 0.00000 -0.00008 -0.00008 -0.96811 D27 1.12733 0.00000 0.00000 -0.00009 -0.00009 1.12725 D28 -3.04254 0.00000 0.00000 0.00002 0.00002 -3.04252 D29 1.19823 0.00000 0.00000 0.00003 0.00003 1.19826 D30 -0.95035 0.00000 0.00000 0.00002 0.00002 -0.95033 D31 0.15395 0.00000 0.00000 0.00014 0.00014 0.15409 D32 -1.88269 0.00000 0.00000 0.00012 0.00012 -1.88257 D33 2.12593 0.00000 0.00000 0.00010 0.00010 2.12603 D34 2.27277 0.00000 0.00000 0.00017 0.00017 2.27293 D35 0.23613 0.00000 0.00000 0.00015 0.00015 0.23628 D36 -2.03843 0.00000 0.00000 0.00012 0.00012 -2.03831 D37 -1.94823 0.00000 0.00000 0.00016 0.00016 -1.94807 D38 2.29832 0.00000 0.00000 0.00014 0.00014 2.29846 D39 0.02376 0.00000 0.00000 0.00012 0.00012 0.02388 D40 0.24675 0.00000 0.00000 -0.00061 -0.00061 0.24614 D41 2.40907 0.00000 0.00000 -0.00061 -0.00061 2.40846 D42 -1.86231 0.00000 0.00000 -0.00061 -0.00061 -1.86292 D43 0.93261 0.00000 0.00000 0.00014 0.00014 0.93274 D44 3.03336 0.00000 0.00000 0.00013 0.00013 3.03350 D45 -1.14645 0.00000 0.00000 0.00014 0.00014 -1.14632 D46 -1.01462 0.00000 0.00000 0.00010 0.00010 -1.01452 D47 1.08613 0.00000 0.00000 0.00010 0.00010 1.08623 D48 -3.09369 0.00000 0.00000 0.00010 0.00010 -3.09358 D49 -3.00845 0.00000 0.00000 0.00015 0.00015 -3.00830 D50 -0.90770 0.00000 0.00000 0.00015 0.00015 -0.90755 D51 1.19567 0.00000 0.00000 0.00015 0.00015 1.19582 D52 -0.83951 0.00000 0.00000 -0.00001 -0.00001 -0.83952 D53 1.06234 0.00000 0.00000 0.00000 0.00000 1.06234 D54 3.08436 0.00000 0.00000 -0.00001 -0.00001 3.08435 D55 0.11833 0.00000 0.00000 0.00062 0.00062 0.11895 D56 -0.86467 0.00000 0.00000 -0.00015 -0.00015 -0.86482 D57 -1.18467 0.00000 0.00000 0.00018 0.00018 -1.18449 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.565301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5497 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4351 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0874 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3059 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5033 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3888 -DE/DX = 0.0 ! ! R14 R(10,20) 1.232 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0882 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0874 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3888 -DE/DX = 0.0 ! ! R22 R(21,23) 0.9681 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4181 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5681 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6131 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8312 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8407 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.411 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5268 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4931 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2453 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.0362 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.336 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.0792 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.2633 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5339 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.403 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6251 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6344 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3203 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2176 -DE/DX = 0.0 ! ! A19 A(6,9,10) 99.0874 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.1898 -DE/DX = 0.0 ! ! A21 A(6,9,22) 116.2979 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4404 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0054 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.5791 -DE/DX = 0.0 ! ! A25 A(9,10,20) 155.0439 -DE/DX = 0.0 ! ! A26 A(9,11,12) 109.6078 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.1012 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.3672 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.8711 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.2393 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.5898 -DE/DX = 0.0 ! ! A32 A(5,15,16) 109.5236 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.9075 -DE/DX = 0.0 ! ! A34 A(5,15,18) 111.9148 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.6806 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.6972 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.047 -DE/DX = 0.0 ! ! A38 A(5,19,20) 110.1269 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.0153 -DE/DX = 0.0 ! ! A40 A(9,22,23) 110.5577 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.7291 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.5319 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.9611 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -173.1533 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.163 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.3439 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.4584 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.3555 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.8624 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.0231 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 81.1943 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -36.6269 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -156.9682 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -43.6802 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -161.5015 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.1572 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -166.1187 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 76.0601 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -44.2812 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -59.2932 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 60.0367 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -179.9079 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.1667 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -175.5034 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -55.448 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.7939 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -55.464 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 64.5914 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.3245 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 68.6538 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.4512 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 8.8206 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -107.8702 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 121.8071 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 130.2201 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 13.5293 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -116.7935 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -111.6254 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 131.6839 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 1.3611 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 14.1377 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) 138.0294 -DE/DX = 0.0 ! ! D42 D(22,9,10,20) -106.7024 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 53.4345 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) 173.7989 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -65.687 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) -58.1337 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) 62.2308 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) -177.2551 -DE/DX = 0.0 ! ! D49 D(22,9,11,12) -172.3718 -DE/DX = 0.0 ! ! D50 D(22,9,11,13) -52.0074 -DE/DX = 0.0 ! ! D51 D(22,9,11,14) 68.5068 -DE/DX = 0.0 ! ! D52 D(6,9,22,23) -48.1003 -DE/DX = 0.0 ! ! D53 D(10,9,22,23) 60.8674 -DE/DX = 0.0 ! ! D54 D(11,9,22,23) 176.721 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 6.7798 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) -49.5418 -DE/DX = 0.0 ! ! D57 D(9,22,23,21) -67.8766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352298 -0.806122 -0.988566 2 1 0 -2.556586 -0.326548 -1.945520 3 1 0 -1.970347 -1.808616 -1.177509 4 1 0 -3.285620 -0.884308 -0.432644 5 6 0 -1.335674 0.009873 -0.210097 6 6 0 -0.022332 0.155437 -1.019648 7 1 0 -0.150521 0.959420 -1.747540 8 1 0 0.155151 -0.773694 -1.555885 9 6 0 1.194168 0.446474 -0.158661 10 1 0 0.660309 0.268158 1.019668 11 6 0 1.785586 1.827631 -0.208681 12 1 0 1.010086 2.564609 -0.007392 13 1 0 2.578655 1.941117 0.527751 14 1 0 2.199283 2.028508 -1.199874 15 6 0 -1.911364 1.356938 0.206024 16 1 0 -2.212437 1.914199 -0.681197 17 1 0 -2.786184 1.207294 0.837574 18 1 0 -1.191254 1.951358 0.763320 19 8 0 -1.037854 -0.804467 0.933434 20 8 0 -0.206017 -0.115950 1.806856 21 1 0 1.460686 -1.828523 0.791083 22 8 0 2.241338 -0.461647 -0.246040 23 8 0 1.759392 -1.790245 -0.128989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089153 1.769571 1.771754 0.000000 5 C 1.518349 2.148371 2.155365 2.156705 0.000000 6 C 2.520774 2.740801 2.770774 3.474866 1.549654 7 H 2.922499 2.735335 3.361358 3.867445 2.161009 8 H 2.571031 2.775838 2.394154 3.621162 2.155849 9 C 3.851643 4.225941 4.017167 4.681297 2.567755 10 H 3.776623 4.415250 4.007609 4.359788 2.358598 11 C 4.966583 5.148937 5.316761 5.755163 3.611995 12 H 4.861086 4.983601 5.420079 5.525302 3.474242 13 H 5.844727 6.134336 6.136924 6.579902 4.426748 14 H 5.366252 5.359157 5.666554 6.257580 4.189328 15 C 2.510039 2.807058 3.455195 2.705487 1.522879 16 H 2.741200 2.595746 3.763547 3.007514 2.148745 17 H 2.752615 3.186063 3.717777 2.497537 2.153001 18 H 3.467106 3.793521 4.302466 3.722594 2.176640 19 O 2.328487 3.289883 2.516732 2.631539 1.435099 20 O 3.591273 4.432815 3.858032 3.884545 2.315179 21 H 4.330276 5.087572 3.955721 4.991640 3.493091 22 O 4.665993 5.091813 4.518877 5.546236 3.608135 23 O 4.314320 4.906104 3.874362 5.134693 3.581401 6 7 8 9 10 6 C 0.000000 7 H 1.092084 0.000000 8 H 1.087353 1.770269 0.000000 9 C 1.518510 2.143790 2.126170 0.000000 10 H 2.153489 2.965254 2.823848 1.305857 0.000000 11 C 2.592772 2.621142 3.352636 1.503287 2.281895 12 H 2.809743 2.636619 3.777964 2.131494 2.539859 13 H 3.514005 3.686337 4.193461 2.149867 2.592455 14 H 2.911434 2.639028 3.486769 2.144111 3.223916 15 C 2.552316 2.659888 3.451725 3.256727 2.908773 16 H 2.829195 2.510017 3.687183 3.745959 3.722239 17 H 3.492070 3.700132 4.278366 4.173072 3.576794 18 H 2.787594 2.893352 3.823275 2.967315 2.515385 19 O 2.401506 3.329607 2.760601 2.781986 2.010403 20 O 2.845437 3.713924 3.445446 2.477921 1.231960 21 H 3.068254 4.100392 2.885366 2.479648 2.255864 22 O 2.470519 3.161475 2.482991 1.388842 2.152739 23 O 2.784509 3.718619 2.375498 2.307221 2.600850 11 12 13 14 15 11 C 0.000000 12 H 1.088602 0.000000 13 H 1.088196 1.770742 0.000000 14 H 1.092684 1.767373 1.770945 0.000000 15 C 3.749796 3.168420 4.539278 4.396018 0.000000 16 H 4.026779 3.355846 4.941339 4.443575 1.090112 17 H 4.730808 4.119216 5.423650 5.447978 1.089293 18 H 3.133954 2.411632 3.777275 3.918650 1.087416 19 O 4.025442 4.053380 4.558722 4.801646 2.442093 20 O 3.436041 3.457716 3.690804 4.407334 2.764104 21 H 3.804280 4.487784 3.940734 4.402967 4.675486 22 O 2.334502 3.275844 2.546725 2.666915 4.555935 23 O 3.618848 4.420520 3.876282 3.990384 4.846797 16 17 18 19 20 16 H 0.000000 17 H 1.770753 0.000000 18 H 1.769413 1.761519 0.000000 19 O 3.373103 2.667027 2.765329 0.000000 20 O 3.786506 3.057409 2.516629 1.388839 0.000000 21 H 5.446778 5.220560 4.617472 2.704007 2.596651 22 O 5.066568 5.406992 4.315563 3.501683 3.213010 23 O 5.459235 5.530076 4.847898 3.150410 3.227009 21 22 23 21 H 0.000000 22 O 1.885044 0.000000 23 O 0.968103 1.418149 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 -2.347677 -0.810187 -0.995298 2 1 0 -2.561788 -0.311868 -1.940454 3 1 0 -1.954190 -1.803383 -1.208161 4 1 0 -3.277673 -0.912377 -0.437696 5 6 0 -1.337987 0.000712 -0.202610 6 6 0 -0.029877 0.180653 -1.013718 7 1 0 -0.170948 0.999086 -1.722882 8 1 0 0.156829 -0.733961 -1.571355 9 6 0 1.186476 0.467396 -0.151086 10 1 0 0.659703 0.256123 1.024982 11 6 0 1.760631 1.856557 -0.172354 12 1 0 0.976949 2.579165 0.048401 13 1 0 2.555263 1.963347 0.563394 14 1 0 2.167745 2.084702 -1.160366 15 6 0 -1.928506 1.330873 0.245851 16 1 0 -2.240063 1.904091 -0.627475 17 1 0 -2.798813 1.156281 0.877232 18 1 0 -1.213485 1.921547 0.813586 19 8 0 -1.025463 -0.835283 0.921201 20 8 0 -0.198584 -0.156238 1.806664 21 1 0 1.484892 -1.824823 0.746318 22 8 0 2.244382 -0.425481 -0.262843 23 8 0 1.779318 -1.762243 -0.173801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105283 1.0209809 0.9091381 ********************************************************************** 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 -- -19.34087 -19.32014 -19.31946 -19.30716 -10.36856 Alpha occ. eigenvalues -- -10.36317 -10.30204 -10.29932 -10.28644 -10.28372 Alpha occ. eigenvalues -- -1.26251 -1.24402 -1.04177 -0.99953 -0.91043 Alpha occ. eigenvalues -- -0.86246 -0.81453 -0.80297 -0.71815 -0.68934 Alpha occ. eigenvalues -- -0.64382 -0.60458 -0.59168 -0.57173 -0.56046 Alpha occ. eigenvalues -- -0.55613 -0.53107 -0.52514 -0.50506 -0.49711 Alpha occ. eigenvalues -- -0.49157 -0.47925 -0.47255 -0.45686 -0.45152 Alpha occ. eigenvalues -- -0.44488 -0.42753 -0.40938 -0.38253 -0.34754 Alpha occ. eigenvalues -- -0.29716 Alpha virt. eigenvalues -- 0.02645 0.03256 0.03782 0.04072 0.05072 Alpha virt. eigenvalues -- 0.05354 0.05620 0.05791 0.06329 0.07624 Alpha virt. eigenvalues -- 0.07729 0.07919 0.08689 0.09172 0.09957 Alpha virt. eigenvalues -- 0.10764 0.11205 0.11550 0.11766 0.12188 Alpha virt. eigenvalues -- 0.12452 0.12686 0.13330 0.13859 0.14007 Alpha virt. eigenvalues -- 0.14220 0.14318 0.14810 0.15056 0.15775 Alpha virt. eigenvalues -- 0.16203 0.16843 0.17035 0.17315 0.18087 Alpha virt. eigenvalues -- 0.18888 0.19022 0.19485 0.20210 0.20721 Alpha virt. eigenvalues -- 0.21541 0.22036 0.22482 0.22605 0.23441 Alpha virt. eigenvalues -- 0.23624 0.23743 0.24764 0.25022 0.25342 Alpha virt. eigenvalues -- 0.25779 0.26274 0.26822 0.27019 0.27665 Alpha virt. eigenvalues -- 0.28058 0.28384 0.28973 0.29454 0.29632 Alpha virt. eigenvalues -- 0.30460 0.30655 0.31068 0.31769 0.32216 Alpha virt. eigenvalues -- 0.32520 0.32971 0.33385 0.34198 0.34494 Alpha virt. eigenvalues -- 0.35268 0.35512 0.35984 0.36675 0.37022 Alpha virt. eigenvalues -- 0.37457 0.37565 0.38193 0.38706 0.39163 Alpha virt. eigenvalues -- 0.39692 0.39750 0.39998 0.40444 0.40822 Alpha virt. eigenvalues -- 0.41053 0.41742 0.42554 0.42622 0.43039 Alpha virt. eigenvalues -- 0.43322 0.43657 0.43905 0.44890 0.45646 Alpha virt. eigenvalues -- 0.46150 0.46401 0.46731 0.46903 0.47112 Alpha virt. eigenvalues -- 0.47842 0.48482 0.48553 0.48915 0.49592 Alpha virt. eigenvalues -- 0.49737 0.50760 0.50847 0.51633 0.51991 Alpha virt. eigenvalues -- 0.52387 0.52939 0.53496 0.53874 0.54005 Alpha virt. eigenvalues -- 0.54240 0.54814 0.55458 0.56320 0.56333 Alpha virt. eigenvalues -- 0.56922 0.57380 0.58087 0.58178 0.59146 Alpha virt. eigenvalues -- 0.60085 0.60721 0.61349 0.61646 0.62055 Alpha virt. eigenvalues -- 0.62849 0.63273 0.63519 0.63674 0.64358 Alpha virt. eigenvalues -- 0.64540 0.65301 0.66355 0.66545 0.67518 Alpha virt. eigenvalues -- 0.68025 0.69318 0.69811 0.70864 0.71143 Alpha virt. eigenvalues -- 0.72094 0.72819 0.73801 0.74589 0.75712 Alpha virt. eigenvalues -- 0.76124 0.76686 0.77674 0.77832 0.78590 Alpha virt. eigenvalues -- 0.78942 0.79689 0.80080 0.80490 0.80826 Alpha virt. eigenvalues -- 0.81596 0.81862 0.82309 0.82868 0.84055 Alpha virt. eigenvalues -- 0.84573 0.84983 0.85619 0.86146 0.86875 Alpha virt. eigenvalues -- 0.88252 0.88689 0.88954 0.89455 0.89617 Alpha virt. eigenvalues -- 0.90236 0.90458 0.91383 0.91677 0.92184 Alpha virt. eigenvalues -- 0.92752 0.93402 0.93441 0.93828 0.94784 Alpha virt. eigenvalues -- 0.95785 0.96039 0.96094 0.97384 0.97914 Alpha virt. eigenvalues -- 0.98144 0.98654 0.99347 1.00135 1.00408 Alpha virt. eigenvalues -- 1.00781 1.01790 1.02294 1.03111 1.03512 Alpha virt. eigenvalues -- 1.04031 1.04176 1.05322 1.05913 1.06718 Alpha virt. eigenvalues -- 1.07136 1.07343 1.08204 1.09474 1.09762 Alpha virt. eigenvalues -- 1.10516 1.10724 1.11146 1.11771 1.12104 Alpha virt. eigenvalues -- 1.12885 1.13315 1.14108 1.14586 1.15673 Alpha virt. eigenvalues -- 1.16429 1.16831 1.17240 1.17671 1.18763 Alpha virt. eigenvalues -- 1.18978 1.19523 1.20570 1.20892 1.21434 Alpha virt. eigenvalues -- 1.22380 1.23482 1.24237 1.24628 1.25752 Alpha virt. eigenvalues -- 1.25977 1.27021 1.27777 1.28891 1.30005 Alpha virt. eigenvalues -- 1.30657 1.31228 1.31520 1.31883 1.33395 Alpha virt. eigenvalues -- 1.34095 1.34558 1.35582 1.35806 1.36742 Alpha virt. eigenvalues -- 1.37895 1.38283 1.38617 1.39492 1.40604 Alpha virt. eigenvalues -- 1.40859 1.41691 1.42050 1.42251 1.42737 Alpha virt. eigenvalues -- 1.44635 1.45602 1.46657 1.47042 1.47569 Alpha virt. eigenvalues -- 1.48057 1.48426 1.48868 1.49688 1.50611 Alpha virt. eigenvalues -- 1.51475 1.51570 1.52536 1.53337 1.53927 Alpha virt. eigenvalues -- 1.54241 1.55138 1.56055 1.56605 1.57061 Alpha virt. eigenvalues -- 1.57664 1.58082 1.58945 1.59689 1.60381 Alpha virt. eigenvalues -- 1.60878 1.61443 1.61682 1.61885 1.62961 Alpha virt. eigenvalues -- 1.63471 1.64353 1.64812 1.65398 1.65779 Alpha virt. eigenvalues -- 1.66462 1.66948 1.68054 1.68151 1.68736 Alpha virt. eigenvalues -- 1.69467 1.69704 1.70286 1.71420 1.71523 Alpha virt. eigenvalues -- 1.73417 1.74315 1.75383 1.75695 1.77426 Alpha virt. eigenvalues -- 1.77798 1.78191 1.78623 1.79286 1.79937 Alpha virt. eigenvalues -- 1.80927 1.81296 1.81895 1.82455 1.83084 Alpha virt. eigenvalues -- 1.84460 1.84627 1.85439 1.86063 1.87189 Alpha virt. eigenvalues -- 1.88063 1.88881 1.89805 1.90145 1.91701 Alpha virt. eigenvalues -- 1.92745 1.94065 1.94658 1.95026 1.96411 Alpha virt. eigenvalues -- 1.97208 1.97753 1.98818 1.99861 2.00734 Alpha virt. eigenvalues -- 2.01144 2.01922 2.02359 2.03562 2.04044 Alpha virt. eigenvalues -- 2.04498 2.06019 2.07435 2.07581 2.08420 Alpha virt. eigenvalues -- 2.09122 2.09893 2.10316 2.11847 2.12596 Alpha virt. eigenvalues -- 2.13252 2.14815 2.15632 2.16260 2.17261 Alpha virt. eigenvalues -- 2.18207 2.19435 2.20181 2.21420 2.21888 Alpha virt. eigenvalues -- 2.22350 2.23378 2.24495 2.24932 2.26451 Alpha virt. eigenvalues -- 2.27279 2.28229 2.29087 2.30909 2.32587 Alpha virt. eigenvalues -- 2.33508 2.33626 2.34723 2.36085 2.36730 Alpha virt. eigenvalues -- 2.37696 2.39030 2.40096 2.41042 2.42372 Alpha virt. eigenvalues -- 2.43876 2.44804 2.46273 2.46810 2.48050 Alpha virt. eigenvalues -- 2.49522 2.51193 2.52960 2.53983 2.56033 Alpha virt. eigenvalues -- 2.58654 2.60977 2.61788 2.62276 2.63919 Alpha virt. eigenvalues -- 2.64491 2.66206 2.67639 2.68307 2.69431 Alpha virt. eigenvalues -- 2.71097 2.72675 2.73835 2.74993 2.76672 Alpha virt. eigenvalues -- 2.79863 2.82310 2.82736 2.83661 2.84928 Alpha virt. eigenvalues -- 2.85329 2.87675 2.88827 2.92146 2.93531 Alpha virt. eigenvalues -- 2.94373 2.95915 2.99349 3.00589 3.01475 Alpha virt. eigenvalues -- 3.02593 3.04799 3.05659 3.07869 3.10219 Alpha virt. eigenvalues -- 3.10532 3.13485 3.14453 3.16968 3.19302 Alpha virt. eigenvalues -- 3.19529 3.21607 3.24543 3.25817 3.26003 Alpha virt. eigenvalues -- 3.27192 3.29908 3.30763 3.31426 3.33507 Alpha virt. eigenvalues -- 3.34934 3.35638 3.36120 3.37042 3.39595 Alpha virt. eigenvalues -- 3.40900 3.41661 3.43464 3.44484 3.45254 Alpha virt. eigenvalues -- 3.45958 3.48328 3.49198 3.49942 3.51495 Alpha virt. eigenvalues -- 3.53515 3.53772 3.54458 3.55699 3.56823 Alpha virt. eigenvalues -- 3.57778 3.58780 3.59153 3.60693 3.61178 Alpha virt. eigenvalues -- 3.62518 3.62960 3.63554 3.65334 3.66724 Alpha virt. eigenvalues -- 3.66962 3.67709 3.69017 3.69830 3.71066 Alpha virt. eigenvalues -- 3.72270 3.72732 3.73372 3.75081 3.76613 Alpha virt. eigenvalues -- 3.77407 3.78205 3.78697 3.80067 3.81047 Alpha virt. eigenvalues -- 3.82324 3.82989 3.84240 3.85878 3.87027 Alpha virt. eigenvalues -- 3.88366 3.88751 3.90484 3.91731 3.93132 Alpha virt. eigenvalues -- 3.93536 3.94848 3.95478 3.96549 3.97701 Alpha virt. eigenvalues -- 3.98859 3.99356 4.00979 4.02830 4.03038 Alpha virt. eigenvalues -- 4.04742 4.06059 4.06766 4.07911 4.08781 Alpha virt. eigenvalues -- 4.09547 4.10733 4.11911 4.14426 4.15906 Alpha virt. eigenvalues -- 4.16288 4.17673 4.18694 4.19380 4.19679 Alpha virt. eigenvalues -- 4.21863 4.23024 4.24389 4.26530 4.27562 Alpha virt. eigenvalues -- 4.28173 4.29182 4.31478 4.32182 4.32729 Alpha virt. eigenvalues -- 4.34895 4.36352 4.36965 4.38286 4.40191 Alpha virt. eigenvalues -- 4.42166 4.42976 4.44984 4.45264 4.46937 Alpha virt. eigenvalues -- 4.48667 4.49402 4.50289 4.51374 4.54084 Alpha virt. eigenvalues -- 4.54777 4.56553 4.58115 4.59592 4.59997 Alpha virt. eigenvalues -- 4.60196 4.61953 4.63529 4.64801 4.65295 Alpha virt. eigenvalues -- 4.65908 4.68847 4.69849 4.70509 4.71064 Alpha virt. eigenvalues -- 4.71555 4.72188 4.73183 4.75550 4.77294 Alpha virt. eigenvalues -- 4.78696 4.80176 4.81955 4.83706 4.85227 Alpha virt. eigenvalues -- 4.85775 4.88095 4.89606 4.92895 4.93546 Alpha virt. eigenvalues -- 4.94977 4.95580 4.95811 4.96583 4.99825 Alpha virt. eigenvalues -- 5.00068 5.01499 5.03559 5.05438 5.06492 Alpha virt. eigenvalues -- 5.07896 5.08875 5.09735 5.11333 5.12411 Alpha virt. eigenvalues -- 5.13613 5.14692 5.15543 5.17746 5.18159 Alpha virt. eigenvalues -- 5.19955 5.21248 5.22313 5.24454 5.25594 Alpha virt. eigenvalues -- 5.26057 5.27086 5.28489 5.29705 5.32885 Alpha virt. eigenvalues -- 5.35183 5.36492 5.38007 5.38469 5.39252 Alpha virt. eigenvalues -- 5.40373 5.43798 5.44706 5.46974 5.47991 Alpha virt. eigenvalues -- 5.49441 5.51342 5.52199 5.54673 5.56780 Alpha virt. eigenvalues -- 5.58269 5.60365 5.64751 5.67406 5.71047 Alpha virt. eigenvalues -- 5.74080 5.75187 5.79530 5.81400 5.83794 Alpha virt. eigenvalues -- 5.85086 5.86274 5.88296 5.90419 5.92180 Alpha virt. eigenvalues -- 5.94374 5.97566 5.98996 6.01232 6.06434 Alpha virt. eigenvalues -- 6.08008 6.08242 6.10363 6.15897 6.19498 Alpha virt. eigenvalues -- 6.20008 6.27176 6.33272 6.35911 6.37195 Alpha virt. eigenvalues -- 6.40453 6.43616 6.49548 6.52391 6.55175 Alpha virt. eigenvalues -- 6.57846 6.59107 6.59872 6.61110 6.62164 Alpha virt. eigenvalues -- 6.64619 6.66886 6.68405 6.70673 6.72666 Alpha virt. eigenvalues -- 6.74433 6.76772 6.79451 6.80583 6.82193 Alpha virt. eigenvalues -- 6.86276 6.89183 6.94248 6.97397 6.99455 Alpha virt. eigenvalues -- 7.02992 7.04054 7.04409 7.04596 7.07566 Alpha virt. eigenvalues -- 7.09665 7.12054 7.15377 7.17962 7.19160 Alpha virt. eigenvalues -- 7.21186 7.29373 7.30597 7.37598 7.43932 Alpha virt. eigenvalues -- 7.45705 7.48649 7.58976 7.61469 7.69466 Alpha virt. eigenvalues -- 7.71237 7.85404 7.85712 8.06500 8.08416 Alpha virt. eigenvalues -- 8.23656 8.45096 8.53511 14.59383 15.47041 Alpha virt. eigenvalues -- 15.80716 16.10445 17.65984 17.83978 18.15985 Alpha virt. eigenvalues -- 18.67476 19.31636 19.95056 Beta occ. eigenvalues -- -19.33825 -19.31999 -19.31741 -19.29591 -10.36292 Beta occ. eigenvalues -- -10.36208 -10.30170 -10.29945 -10.28648 -10.28369 Beta occ. eigenvalues -- -1.25786 -1.23082 -1.03684 -0.98330 -0.90198 Beta occ. eigenvalues -- -0.85648 -0.81267 -0.80249 -0.70637 -0.67987 Beta occ. eigenvalues -- -0.63491 -0.59357 -0.58741 -0.56699 -0.55583 Beta occ. eigenvalues -- -0.55185 -0.52360 -0.51294 -0.49902 -0.49403 Beta occ. eigenvalues -- -0.48758 -0.47093 -0.46788 -0.45454 -0.43841 Beta occ. eigenvalues -- -0.43060 -0.42457 -0.39806 -0.37082 -0.32842 Beta virt. eigenvalues -- -0.04256 0.02839 0.03345 0.04024 0.04144 Beta virt. eigenvalues -- 0.05191 0.05578 0.05675 0.05923 0.06539 Beta virt. eigenvalues -- 0.07691 0.07893 0.08074 0.08839 0.09354 Beta virt. eigenvalues -- 0.10141 0.10847 0.11375 0.11689 0.11963 Beta virt. eigenvalues -- 0.12256 0.12542 0.12886 0.13590 0.14055 Beta virt. eigenvalues -- 0.14156 0.14367 0.14496 0.14896 0.15156 Beta virt. eigenvalues -- 0.16085 0.16328 0.16911 0.17155 0.17443 Beta virt. eigenvalues -- 0.18186 0.19025 0.19317 0.19732 0.20374 Beta virt. eigenvalues -- 0.21012 0.21741 0.22278 0.22672 0.22842 Beta virt. eigenvalues -- 0.23565 0.23835 0.23945 0.24900 0.25105 Beta virt. eigenvalues -- 0.25528 0.25928 0.26470 0.26949 0.27183 Beta virt. eigenvalues -- 0.27941 0.28163 0.28498 0.29142 0.29586 Beta virt. eigenvalues -- 0.29777 0.30586 0.30939 0.31263 0.31898 Beta virt. eigenvalues -- 0.32373 0.32709 0.33127 0.33502 0.34285 Beta virt. eigenvalues -- 0.34581 0.35448 0.35810 0.36165 0.36802 Beta virt. eigenvalues -- 0.37138 0.37604 0.37703 0.38372 0.38805 Beta virt. eigenvalues -- 0.39320 0.39791 0.39848 0.40234 0.40616 Beta virt. eigenvalues -- 0.41110 0.41229 0.41949 0.42644 0.42875 Beta virt. eigenvalues -- 0.43125 0.43524 0.43771 0.44084 0.45079 Beta virt. eigenvalues -- 0.45770 0.46388 0.46486 0.46807 0.47007 Beta virt. eigenvalues -- 0.47440 0.47934 0.48561 0.48806 0.49024 Beta virt. eigenvalues -- 0.49677 0.49930 0.50848 0.50985 0.51779 Beta virt. eigenvalues -- 0.52133 0.52659 0.53082 0.53637 0.53962 Beta virt. eigenvalues -- 0.54198 0.54315 0.55102 0.55537 0.56390 Beta virt. eigenvalues -- 0.56471 0.57174 0.57459 0.58154 0.58254 Beta virt. eigenvalues -- 0.59319 0.60190 0.60853 0.61423 0.61817 Beta virt. eigenvalues -- 0.62183 0.62924 0.63363 0.63619 0.63760 Beta virt. eigenvalues -- 0.64475 0.64754 0.65365 0.66534 0.66684 Beta virt. eigenvalues -- 0.67611 0.68177 0.69396 0.69871 0.70959 Beta virt. eigenvalues -- 0.71220 0.72176 0.72874 0.73878 0.74662 Beta virt. eigenvalues -- 0.75797 0.76212 0.76761 0.77765 0.77906 Beta virt. eigenvalues -- 0.78660 0.79054 0.79797 0.80155 0.80596 Beta virt. eigenvalues -- 0.80940 0.81748 0.81971 0.82402 0.82963 Beta virt. eigenvalues -- 0.84102 0.84641 0.85071 0.85694 0.86222 Beta virt. eigenvalues -- 0.86962 0.88378 0.88775 0.89022 0.89522 Beta virt. eigenvalues -- 0.89685 0.90314 0.90545 0.91477 0.91743 Beta virt. eigenvalues -- 0.92223 0.92802 0.93568 0.93589 0.93974 Beta virt. eigenvalues -- 0.94907 0.95879 0.96175 0.96199 0.97506 Beta virt. eigenvalues -- 0.97975 0.98264 0.98792 0.99394 1.00204 Beta virt. eigenvalues -- 1.00553 1.00840 1.01876 1.02441 1.03183 Beta virt. eigenvalues -- 1.03575 1.04121 1.04449 1.05454 1.06033 Beta virt. eigenvalues -- 1.06820 1.07198 1.07404 1.08313 1.09520 Beta virt. eigenvalues -- 1.09852 1.10603 1.10869 1.11184 1.11840 Beta virt. eigenvalues -- 1.12263 1.12945 1.13383 1.14175 1.14651 Beta virt. eigenvalues -- 1.15749 1.16553 1.16880 1.17286 1.17816 Beta virt. eigenvalues -- 1.18831 1.19034 1.19642 1.20598 1.21013 Beta virt. eigenvalues -- 1.21499 1.22424 1.23542 1.24271 1.24685 Beta virt. eigenvalues -- 1.25794 1.26049 1.27124 1.27835 1.29016 Beta virt. eigenvalues -- 1.30069 1.30748 1.31262 1.31593 1.31982 Beta virt. eigenvalues -- 1.33428 1.34201 1.34692 1.35667 1.35851 Beta virt. eigenvalues -- 1.36798 1.37934 1.38484 1.38677 1.39615 Beta virt. eigenvalues -- 1.40717 1.40979 1.41789 1.42213 1.42301 Beta virt. eigenvalues -- 1.42785 1.44745 1.45693 1.46774 1.47132 Beta virt. eigenvalues -- 1.47726 1.48178 1.48472 1.48965 1.49834 Beta virt. eigenvalues -- 1.50694 1.51573 1.51716 1.52664 1.53419 Beta virt. eigenvalues -- 1.54034 1.54307 1.55232 1.56181 1.56712 Beta virt. eigenvalues -- 1.57135 1.57739 1.58222 1.59093 1.59792 Beta virt. eigenvalues -- 1.60500 1.60987 1.61512 1.61757 1.61983 Beta virt. eigenvalues -- 1.63125 1.63530 1.64417 1.64976 1.65497 Beta virt. eigenvalues -- 1.65870 1.66617 1.67105 1.68119 1.68233 Beta virt. eigenvalues -- 1.68803 1.69578 1.69893 1.70422 1.71513 Beta virt. eigenvalues -- 1.71673 1.73540 1.74502 1.75499 1.75871 Beta virt. eigenvalues -- 1.77498 1.77932 1.78245 1.78802 1.79387 Beta virt. eigenvalues -- 1.80103 1.81012 1.81449 1.81993 1.82602 Beta virt. eigenvalues -- 1.83200 1.84597 1.84807 1.85615 1.86246 Beta virt. eigenvalues -- 1.87287 1.88267 1.88978 1.89907 1.90267 Beta virt. eigenvalues -- 1.91857 1.92848 1.94206 1.94851 1.95174 Beta virt. eigenvalues -- 1.96519 1.97376 1.97891 1.98889 2.00037 Beta virt. eigenvalues -- 2.00882 2.01403 2.02009 2.02573 2.03716 Beta virt. eigenvalues -- 2.04172 2.04596 2.06116 2.07593 2.07698 Beta virt. eigenvalues -- 2.08556 2.09257 2.10051 2.10431 2.11962 Beta virt. eigenvalues -- 2.12670 2.13322 2.14950 2.15806 2.16360 Beta virt. eigenvalues -- 2.17471 2.18354 2.19616 2.20266 2.21525 Beta virt. eigenvalues -- 2.21992 2.22509 2.23514 2.24625 2.25122 Beta virt. eigenvalues -- 2.26711 2.27507 2.28343 2.29193 2.31101 Beta virt. eigenvalues -- 2.32898 2.33628 2.33856 2.34857 2.36275 Beta virt. eigenvalues -- 2.36914 2.37836 2.39188 2.40330 2.41301 Beta virt. eigenvalues -- 2.42627 2.44135 2.45021 2.46463 2.47020 Beta virt. eigenvalues -- 2.48311 2.49721 2.51391 2.53320 2.54165 Beta virt. eigenvalues -- 2.56283 2.58865 2.61264 2.62219 2.62486 Beta virt. eigenvalues -- 2.64263 2.64900 2.66371 2.67888 2.68530 Beta virt. eigenvalues -- 2.69660 2.71507 2.72893 2.74017 2.75291 Beta virt. eigenvalues -- 2.76924 2.80215 2.82570 2.83060 2.83923 Beta virt. eigenvalues -- 2.85150 2.85565 2.87867 2.89042 2.92345 Beta virt. eigenvalues -- 2.93855 2.94615 2.96358 2.99593 3.01020 Beta virt. eigenvalues -- 3.01681 3.02883 3.05108 3.05924 3.08124 Beta virt. eigenvalues -- 3.10500 3.10686 3.13662 3.14755 3.17186 Beta virt. eigenvalues -- 3.19622 3.19944 3.21916 3.24798 3.25957 Beta virt. eigenvalues -- 3.26316 3.27422 3.30135 3.30943 3.31717 Beta virt. eigenvalues -- 3.33817 3.35197 3.35940 3.36314 3.37176 Beta virt. eigenvalues -- 3.39901 3.41122 3.41889 3.44023 3.44543 Beta virt. eigenvalues -- 3.45394 3.46262 3.48534 3.49359 3.50068 Beta virt. eigenvalues -- 3.51675 3.53646 3.53921 3.54817 3.55887 Beta virt. eigenvalues -- 3.56967 3.57990 3.58946 3.59404 3.60824 Beta virt. eigenvalues -- 3.61493 3.62673 3.63129 3.63761 3.65458 Beta virt. eigenvalues -- 3.67064 3.67350 3.67931 3.69293 3.69962 Beta virt. eigenvalues -- 3.71302 3.72465 3.72963 3.73597 3.75485 Beta virt. eigenvalues -- 3.76741 3.77549 3.78454 3.79033 3.80214 Beta virt. eigenvalues -- 3.81192 3.82463 3.83152 3.84407 3.86146 Beta virt. eigenvalues -- 3.87226 3.88572 3.89024 3.90704 3.91955 Beta virt. eigenvalues -- 3.93383 3.93670 3.95057 3.95610 3.96819 Beta virt. eigenvalues -- 3.98156 3.98995 3.99751 4.01118 4.03050 Beta virt. eigenvalues -- 4.03311 4.05011 4.06292 4.06887 4.08548 Beta virt. eigenvalues -- 4.09178 4.09798 4.10988 4.12105 4.14729 Beta virt. eigenvalues -- 4.16284 4.16524 4.17856 4.18885 4.19581 Beta virt. eigenvalues -- 4.19893 4.22096 4.23183 4.24606 4.26655 Beta virt. eigenvalues -- 4.27768 4.28466 4.29369 4.31613 4.32317 Beta virt. eigenvalues -- 4.32963 4.35103 4.36911 4.37228 4.38601 Beta virt. eigenvalues -- 4.40393 4.42302 4.43137 4.45285 4.45484 Beta virt. eigenvalues -- 4.47108 4.49037 4.49574 4.50479 4.51689 Beta virt. eigenvalues -- 4.54260 4.55003 4.56718 4.58330 4.59672 Beta virt. eigenvalues -- 4.60150 4.60332 4.62099 4.63690 4.64956 Beta virt. eigenvalues -- 4.65443 4.66038 4.69208 4.70176 4.70735 Beta virt. eigenvalues -- 4.71230 4.71733 4.72303 4.73336 4.75781 Beta virt. eigenvalues -- 4.77460 4.78874 4.80296 4.82209 4.84165 Beta virt. eigenvalues -- 4.85528 4.85909 4.88316 4.89812 4.93052 Beta virt. eigenvalues -- 4.93691 4.95201 4.95779 4.96084 4.96733 Beta virt. eigenvalues -- 5.00091 5.00211 5.01652 5.03742 5.05598 Beta virt. eigenvalues -- 5.06635 5.08180 5.09151 5.09930 5.11531 Beta virt. eigenvalues -- 5.12580 5.13767 5.14841 5.15624 5.17962 Beta virt. eigenvalues -- 5.18611 5.20167 5.21422 5.22520 5.24561 Beta virt. eigenvalues -- 5.25807 5.26209 5.27223 5.28630 5.29865 Beta virt. eigenvalues -- 5.32955 5.35408 5.36687 5.38198 5.38660 Beta virt. eigenvalues -- 5.39432 5.40488 5.43953 5.44932 5.47210 Beta virt. eigenvalues -- 5.48131 5.49642 5.51433 5.52295 5.54777 Beta virt. eigenvalues -- 5.56985 5.58372 5.60443 5.65029 5.67741 Beta virt. eigenvalues -- 5.71484 5.74451 5.75497 5.80006 5.82136 Beta virt. eigenvalues -- 5.84048 5.85273 5.86738 5.88422 5.90603 Beta virt. eigenvalues -- 5.92277 5.94458 5.97703 5.99142 6.01515 Beta virt. eigenvalues -- 6.06486 6.08261 6.08519 6.10595 6.16058 Beta virt. eigenvalues -- 6.19720 6.20333 6.27778 6.33536 6.36288 Beta virt. eigenvalues -- 6.37668 6.40662 6.44943 6.50074 6.52899 Beta virt. eigenvalues -- 6.55361 6.57977 6.59218 6.60057 6.61551 Beta virt. eigenvalues -- 6.62450 6.65243 6.67322 6.69204 6.71449 Beta virt. eigenvalues -- 6.73423 6.75091 6.77259 6.79924 6.80798 Beta virt. eigenvalues -- 6.82939 6.86930 6.90565 6.94629 6.97705 Beta virt. eigenvalues -- 7.00057 7.03321 7.04561 7.04701 7.05137 Beta virt. eigenvalues -- 7.08532 7.10407 7.12919 7.16176 7.18789 Beta virt. eigenvalues -- 7.20349 7.22168 7.31030 7.32140 7.38018 Beta virt. eigenvalues -- 7.45681 7.46448 7.50171 7.60190 7.63329 Beta virt. eigenvalues -- 7.69754 7.71495 7.86095 7.86524 8.07706 Beta virt. eigenvalues -- 8.10920 8.23792 8.45279 8.54049 14.60747 Beta virt. eigenvalues -- 15.47258 15.80923 16.10767 17.66279 17.84153 Beta virt. eigenvalues -- 18.15999 18.67543 19.32044 19.95206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.435897 0.445367 0.476065 0.466610 -1.050860 0.027778 2 H 0.445367 0.402020 0.006683 -0.008702 -0.047210 -0.037893 3 H 0.476065 0.006683 0.381217 0.003439 -0.097179 -0.041422 4 H 0.466610 -0.008702 0.003439 0.385864 -0.081480 0.005889 5 C -1.050860 -0.047210 -0.097179 -0.081480 6.657811 -0.463477 6 C 0.027778 -0.037893 -0.041422 0.005889 -0.463477 7.129254 7 H 0.056979 0.004519 0.005751 0.004954 0.029700 0.024677 8 H -0.139207 -0.041266 -0.031155 -0.003284 -0.067141 0.707470 9 C -0.102467 0.032994 0.002050 -0.004937 0.263226 -0.706025 10 H -0.010438 0.002372 -0.002250 -0.001352 -0.038695 0.007354 11 C 0.021909 0.003473 -0.000717 0.001691 -0.146019 -0.140084 12 H 0.000797 0.000134 -0.000257 0.000293 -0.002556 0.020907 13 H 0.001391 0.000193 0.000123 0.000010 -0.007281 0.006197 14 H 0.001806 0.000904 -0.000156 0.000130 -0.006860 -0.058501 15 C -0.153764 -0.023758 -0.000169 -0.032327 -0.556884 0.091818 16 H -0.036829 -0.003652 -0.000353 -0.007456 0.053549 0.005406 17 H -0.050236 0.002206 -0.004921 -0.014666 -0.072987 0.013341 18 H 0.038599 -0.002788 0.004423 0.003052 -0.128374 -0.044071 19 O 0.069780 -0.006231 0.023834 0.013325 -0.609689 0.109146 20 O -0.000504 0.001135 -0.003215 -0.000835 -0.000658 0.136820 21 H 0.002229 0.000248 -0.000424 0.000351 -0.009463 -0.007447 22 O 0.006214 -0.003079 -0.000364 0.000318 0.001948 0.261524 23 O 0.011779 0.003435 0.002389 0.000509 -0.014538 -0.042823 7 8 9 10 11 12 1 C 0.056979 -0.139207 -0.102467 -0.010438 0.021909 0.000797 2 H 0.004519 -0.041266 0.032994 0.002372 0.003473 0.000134 3 H 0.005751 -0.031155 0.002050 -0.002250 -0.000717 -0.000257 4 H 0.004954 -0.003284 -0.004937 -0.001352 0.001691 0.000293 5 C 0.029700 -0.067141 0.263226 -0.038695 -0.146019 -0.002556 6 C 0.024677 0.707470 -0.706025 0.007354 -0.140084 0.020907 7 H 0.832381 -0.231744 -0.118318 0.025595 0.001949 -0.004843 8 H -0.231744 0.947375 -0.416586 -0.036437 -0.077582 0.013403 9 C -0.118318 -0.416586 7.832856 0.203876 -0.715574 -0.054225 10 H 0.025595 -0.036437 0.203876 0.716661 -0.193368 -0.004756 11 C 0.001949 -0.077582 -0.715574 -0.193368 7.069886 0.314218 12 H -0.004843 0.013403 -0.054225 -0.004756 0.314218 0.445207 13 H -0.005656 -0.003400 -0.098275 -0.057602 0.522276 -0.018124 14 H -0.020235 -0.021906 -0.050145 -0.015697 0.541368 -0.073477 15 C -0.014475 0.095482 -0.164225 -0.035439 -0.014394 0.015140 16 H -0.035426 0.011675 0.007359 -0.005996 0.001123 0.002040 17 H -0.002729 0.002474 0.007827 0.007602 0.002538 0.001108 18 H 0.016521 0.004295 -0.018881 -0.013366 -0.020886 0.003859 19 O -0.012821 0.032979 0.040513 -0.000689 0.002015 0.002563 20 O -0.002689 0.011353 -0.282276 -0.042243 0.006700 -0.000078 21 H 0.003987 -0.004091 0.048667 -0.030933 0.010369 0.000583 22 O 0.018692 0.104091 -0.835799 0.082080 0.000985 0.007349 23 O 0.035382 -0.126700 -0.055149 0.016863 0.008170 0.005291 13 14 15 16 17 18 1 C 0.001391 0.001806 -0.153764 -0.036829 -0.050236 0.038599 2 H 0.000193 0.000904 -0.023758 -0.003652 0.002206 -0.002788 3 H 0.000123 -0.000156 -0.000169 -0.000353 -0.004921 0.004423 4 H 0.000010 0.000130 -0.032327 -0.007456 -0.014666 0.003052 5 C -0.007281 -0.006860 -0.556884 0.053549 -0.072987 -0.128374 6 C 0.006197 -0.058501 0.091818 0.005406 0.013341 -0.044071 7 H -0.005656 -0.020235 -0.014475 -0.035426 -0.002729 0.016521 8 H -0.003400 -0.021906 0.095482 0.011675 0.002474 0.004295 9 C -0.098275 -0.050145 -0.164225 0.007359 0.007827 -0.018881 10 H -0.057602 -0.015697 -0.035439 -0.005996 0.007602 -0.013366 11 C 0.522276 0.541368 -0.014394 0.001123 0.002538 -0.020886 12 H -0.018124 -0.073477 0.015140 0.002040 0.001108 0.003859 13 H 0.405520 0.036872 -0.001771 0.000168 -0.000064 -0.003405 14 H 0.036872 0.471590 -0.007749 -0.000229 0.000373 -0.006673 15 C -0.001771 -0.007749 6.766875 0.385252 0.484414 0.428991 16 H 0.000168 -0.000229 0.385252 0.383541 0.015145 -0.016349 17 H -0.000064 0.000373 0.484414 0.015145 0.431771 -0.033434 18 H -0.003405 -0.006673 0.428991 -0.016349 -0.033434 0.423085 19 O 0.000454 -0.001031 0.162213 -0.010122 -0.011857 0.022607 20 O -0.003790 -0.000947 -0.084422 -0.005154 0.001199 -0.014149 21 H -0.000061 0.000432 -0.000501 0.000156 -0.000422 0.001067 22 O 0.015040 -0.015177 0.011582 -0.000380 -0.000408 0.001033 23 O -0.007132 -0.006862 0.000817 -0.000125 0.000031 0.000113 19 20 21 22 23 1 C 0.069780 -0.000504 0.002229 0.006214 0.011779 2 H -0.006231 0.001135 0.000248 -0.003079 0.003435 3 H 0.023834 -0.003215 -0.000424 -0.000364 0.002389 4 H 0.013325 -0.000835 0.000351 0.000318 0.000509 5 C -0.609689 -0.000658 -0.009463 0.001948 -0.014538 6 C 0.109146 0.136820 -0.007447 0.261524 -0.042823 7 H -0.012821 -0.002689 0.003987 0.018692 0.035382 8 H 0.032979 0.011353 -0.004091 0.104091 -0.126700 9 C 0.040513 -0.282276 0.048667 -0.835799 -0.055149 10 H -0.000689 -0.042243 -0.030933 0.082080 0.016863 11 C 0.002015 0.006700 0.010369 0.000985 0.008170 12 H 0.002563 -0.000078 0.000583 0.007349 0.005291 13 H 0.000454 -0.003790 -0.000061 0.015040 -0.007132 14 H -0.001031 -0.000947 0.000432 -0.015177 -0.006862 15 C 0.162213 -0.084422 -0.000501 0.011582 0.000817 16 H -0.010122 -0.005154 0.000156 -0.000380 -0.000125 17 H -0.011857 0.001199 -0.000422 -0.000408 0.000031 18 H 0.022607 -0.014149 0.001067 0.001033 0.000113 19 O 9.132377 -0.323085 0.001318 0.005232 -0.008361 20 O -0.323085 9.174992 0.003175 0.027969 -0.001611 21 H 0.001318 0.003175 0.544176 0.022296 0.202661 22 O 0.005232 0.027969 0.022296 9.073729 -0.184387 23 O -0.008361 -0.001611 0.202661 -0.184387 8.548092 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001595 -0.001415 0.002111 -0.000910 -0.004070 0.005241 2 H -0.001415 0.000227 0.000274 -0.000083 0.002036 -0.002979 3 H 0.002111 0.000274 0.000364 -0.000041 -0.003125 0.001371 4 H -0.000910 -0.000083 -0.000041 -0.001118 -0.000447 0.001727 5 C -0.004070 0.002036 -0.003125 -0.000447 0.034883 -0.021032 6 C 0.005241 -0.002979 0.001371 0.001727 -0.021032 0.096122 7 H -0.001864 -0.000182 -0.000177 -0.000028 0.001325 -0.003494 8 H -0.002922 0.000457 -0.001023 0.000112 -0.005942 0.001807 9 C -0.002828 0.000172 -0.000485 -0.000353 0.022922 -0.149279 10 H -0.001509 -0.000250 0.000104 -0.000226 0.000773 0.007586 11 C -0.000258 0.000057 0.000123 -0.000112 0.000657 0.007702 12 H 0.000048 -0.000003 0.000041 -0.000039 -0.000404 0.000975 13 H -0.000050 -0.000003 0.000007 -0.000003 0.000996 -0.000620 14 H -0.000005 -0.000007 0.000012 -0.000008 0.000526 0.000933 15 C -0.002234 0.001392 -0.001164 -0.000459 0.011136 0.004853 16 H 0.000724 -0.000051 -0.000043 0.000240 0.001604 -0.001162 17 H 0.001555 -0.000460 0.000146 0.000383 -0.005005 0.003349 18 H -0.001289 0.000395 -0.000205 -0.000164 0.001898 -0.007994 19 O -0.000900 0.000353 -0.000699 0.000572 0.007974 -0.035988 20 O 0.007046 -0.000631 0.001138 0.000387 -0.010825 0.064636 21 H -0.000692 0.000030 -0.000154 -0.000030 0.001954 -0.005575 22 O -0.000738 0.000040 -0.000166 -0.000003 0.003496 -0.000118 23 O 0.001222 0.000002 0.000273 0.000003 -0.004148 0.010349 7 8 9 10 11 12 1 C -0.001864 -0.002922 -0.002828 -0.001509 -0.000258 0.000048 2 H -0.000182 0.000457 0.000172 -0.000250 0.000057 -0.000003 3 H -0.000177 -0.001023 -0.000485 0.000104 0.000123 0.000041 4 H -0.000028 0.000112 -0.000353 -0.000226 -0.000112 -0.000039 5 C 0.001325 -0.005942 0.022922 0.000773 0.000657 -0.000404 6 C -0.003494 0.001807 -0.149279 0.007586 0.007702 0.000975 7 H 0.026427 -0.001914 -0.006240 0.001837 -0.000032 -0.001045 8 H -0.001914 0.001521 0.012142 -0.003424 0.000801 0.000038 9 C -0.006240 0.012142 0.800973 -0.008405 -0.008007 0.002089 10 H 0.001837 -0.003424 -0.008405 -0.072914 0.007271 0.001371 11 C -0.000032 0.000801 -0.008007 0.007271 -0.013294 -0.003737 12 H -0.001045 0.000038 0.002089 0.001371 -0.003737 -0.001592 13 H -0.000344 -0.000196 -0.009746 0.001711 0.001586 0.000018 14 H 0.000114 0.000663 -0.002998 -0.002094 0.004910 0.002772 15 C 0.001932 -0.001796 0.000993 -0.000584 0.000282 -0.000308 16 H -0.000234 -0.000047 0.000182 0.000089 0.000500 0.000302 17 H -0.000189 0.000079 -0.003377 0.000200 0.000087 0.000144 18 H 0.001084 -0.000030 0.017624 -0.001895 -0.000655 -0.001038 19 O 0.001491 0.000428 0.055877 -0.001642 -0.001268 -0.000191 20 O -0.003476 0.003979 -0.176173 -0.046583 0.005252 0.001155 21 H -0.000011 -0.000157 0.016839 -0.001664 -0.001107 -0.000077 22 O 0.002323 -0.001620 -0.052776 0.001521 0.004031 -0.000308 23 O -0.000808 -0.002740 -0.019898 0.005831 0.001876 -0.000138 13 14 15 16 17 18 1 C -0.000050 -0.000005 -0.002234 0.000724 0.001555 -0.001289 2 H -0.000003 -0.000007 0.001392 -0.000051 -0.000460 0.000395 3 H 0.000007 0.000012 -0.001164 -0.000043 0.000146 -0.000205 4 H -0.000003 -0.000008 -0.000459 0.000240 0.000383 -0.000164 5 C 0.000996 0.000526 0.011136 0.001604 -0.005005 0.001898 6 C -0.000620 0.000933 0.004853 -0.001162 0.003349 -0.007994 7 H -0.000344 0.000114 0.001932 -0.000234 -0.000189 0.001084 8 H -0.000196 0.000663 -0.001796 -0.000047 0.000079 -0.000030 9 C -0.009746 -0.002998 0.000993 0.000182 -0.003377 0.017624 10 H 0.001711 -0.002094 -0.000584 0.000089 0.000200 -0.001895 11 C 0.001586 0.004910 0.000282 0.000500 0.000087 -0.000655 12 H 0.000018 0.002772 -0.000308 0.000302 0.000144 -0.001038 13 H 0.004648 0.000182 -0.000339 -0.000025 0.000013 -0.000553 14 H 0.000182 0.001900 0.000201 0.000039 -0.000022 0.000135 15 C -0.000339 0.000201 -0.011169 -0.000941 0.000528 -0.003087 16 H -0.000025 0.000039 -0.000941 -0.001542 -0.000237 0.000273 17 H 0.000013 -0.000022 0.000528 -0.000237 0.002650 -0.001252 18 H -0.000553 0.000135 -0.003087 0.000273 -0.001252 0.005595 19 O -0.000569 -0.000205 -0.010060 -0.000403 0.001024 0.001232 20 O 0.001917 0.000574 0.011599 0.000391 0.001119 -0.006068 21 H -0.000116 0.000021 0.000148 0.000021 -0.000022 0.000200 22 O 0.001325 0.001852 -0.000242 0.000027 0.000063 -0.000668 23 O 0.000329 0.000277 -0.000697 -0.000038 0.000038 -0.000469 19 20 21 22 23 1 C -0.000900 0.007046 -0.000692 -0.000738 0.001222 2 H 0.000353 -0.000631 0.000030 0.000040 0.000002 3 H -0.000699 0.001138 -0.000154 -0.000166 0.000273 4 H 0.000572 0.000387 -0.000030 -0.000003 0.000003 5 C 0.007974 -0.010825 0.001954 0.003496 -0.004148 6 C -0.035988 0.064636 -0.005575 -0.000118 0.010349 7 H 0.001491 -0.003476 -0.000011 0.002323 -0.000808 8 H 0.000428 0.003979 -0.000157 -0.001620 -0.002740 9 C 0.055877 -0.176173 0.016839 -0.052776 -0.019898 10 H -0.001642 -0.046583 -0.001664 0.001521 0.005831 11 C -0.001268 0.005252 -0.001107 0.004031 0.001876 12 H -0.000191 0.001155 -0.000077 -0.000308 -0.000138 13 H -0.000569 0.001917 -0.000116 0.001325 0.000329 14 H -0.000205 0.000574 0.000021 0.001852 0.000277 15 C -0.010060 0.011599 0.000148 -0.000242 -0.000697 16 H -0.000403 0.000391 0.000021 0.000027 -0.000038 17 H 0.001024 0.001119 -0.000022 0.000063 0.000038 18 H 0.001232 -0.006068 0.000200 -0.000668 -0.000469 19 O 0.102867 -0.050487 0.003421 -0.002299 -0.003578 20 O -0.050487 0.605252 -0.006991 0.012419 0.004613 21 H 0.003421 -0.006991 0.004964 -0.000982 -0.003505 22 O -0.002299 0.012419 -0.000982 0.131258 -0.009917 23 O -0.003578 0.004613 -0.003505 -0.009917 0.014714 Mulliken charges and spin densities: 1 2 1 C -1.518895 -0.002142 2 H 0.268894 -0.000629 3 H 0.276609 -0.001318 4 H 0.268604 -0.000601 5 C 2.395116 0.037182 6 C -1.005839 -0.021589 7 H 0.387849 0.016496 8 H 0.269901 0.000217 9 C 1.183512 0.489246 10 H 0.426861 -0.112898 11 C -1.200044 0.006666 12 H 0.325424 0.000073 13 H 0.218318 0.000172 14 H 0.232171 0.009772 15 C -1.352706 -0.000016 16 H 0.256660 -0.000332 17 H 0.221696 0.000814 18 H 0.354730 0.003069 19 O -0.634470 0.066949 20 O -0.597688 0.420242 21 H 0.211629 0.006516 22 O -0.600488 0.088520 23 O -0.387843 -0.006409 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.704788 -0.004690 5 C 2.395116 0.037182 6 C -0.348089 -0.004877 9 C 1.183512 0.489246 11 C -0.424132 0.016684 15 C -0.519620 0.003534 19 O -0.634470 0.066949 20 O -0.170827 0.307344 22 O -0.600488 0.088520 23 O -0.176215 0.000107 Electronic spatial extent (au): = 1502.7944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1387 Y= 2.2941 Z= -1.7046 Tot= 3.0766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7038 YY= -59.9899 ZZ= -63.8787 XY= 2.5610 XZ= 4.4168 YZ= -1.2311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5130 YY= 2.2009 ZZ= -1.6879 XY= 2.5610 XZ= 4.4168 YZ= -1.2311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4535 YYY= -9.5410 ZZZ= -2.5503 XYY= 5.0484 XXY= 5.3682 XXZ= 6.7959 XZZ= 6.6670 YZZ= -2.7082 YYZ= 5.5909 XYZ= -5.3382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.1902 YYYY= -516.7902 ZZZZ= -351.4697 XXXY= 12.8132 XXXZ= -1.0149 YYYX= -4.6538 YYYZ= -11.2735 ZZZX= -1.5375 ZZZY= -4.4171 XXYY= -266.7955 XXZZ= -225.3407 YYZZ= -137.4862 XXYZ= -6.6818 YYXZ= 8.6607 ZZXY= -6.9060 N-N= 6.232885775385D+02 E-N=-2.504352541361D+03 KE= 5.340629572034D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00193 -2.16784 -0.77354 -0.72311 2 H(1) -0.00020 -0.90621 -0.32336 -0.30228 3 H(1) -0.00002 -0.09341 -0.03333 -0.03116 4 H(1) -0.00009 -0.38535 -0.13750 -0.12854 5 C(13) -0.00186 -2.08699 -0.74469 -0.69615 6 C(13) 0.02459 27.64898 9.86584 9.22271 7 H(1) 0.01015 45.36981 16.18908 15.13374 8 H(1) 0.00076 3.38551 1.20803 1.12928 9 C(13) 0.08473 95.25131 33.98803 31.77242 10 H(1) -0.01368 -61.16826 -21.82635 -20.40353 11 C(13) -0.00163 -1.82795 -0.65226 -0.60974 12 H(1) 0.00146 6.54201 2.33435 2.18218 13 H(1) 0.00208 9.27776 3.31053 3.09473 14 H(1) 0.01110 49.63485 17.71095 16.55641 15 C(13) -0.00059 -0.66283 -0.23651 -0.22109 16 H(1) -0.00013 -0.58967 -0.21041 -0.19669 17 H(1) 0.00020 0.90575 0.32319 0.30212 18 H(1) -0.00007 -0.33023 -0.11783 -0.11015 19 O(17) 0.01901 -11.52357 -4.11189 -3.84385 20 O(17) 0.04651 -28.19561 -10.06089 -9.40504 21 H(1) 0.00169 7.55082 2.69432 2.51868 22 O(17) 0.01445 -8.76227 -3.12660 -2.92278 23 O(17) 0.02787 -16.89502 -6.02856 -5.63557 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001183 -0.002613 0.001430 2 Atom 0.001367 -0.001951 0.000584 3 Atom 0.000150 -0.000868 0.000718 4 Atom 0.002752 -0.001999 -0.000753 5 Atom 0.008460 -0.020219 0.011759 6 Atom -0.014683 -0.028616 0.043299 7 Atom -0.002977 -0.000442 0.003419 8 Atom -0.004234 -0.000938 0.005172 9 Atom -0.234738 -0.270071 0.504809 10 Atom -0.001738 -0.082275 0.084014 11 Atom -0.003310 0.011191 -0.007882 12 Atom -0.006777 0.012083 -0.005306 13 Atom 0.002221 0.002988 -0.005209 14 Atom -0.002381 0.002799 -0.000418 15 Atom 0.001468 0.002225 -0.003693 16 Atom 0.001422 -0.000406 -0.001017 17 Atom 0.003899 -0.001153 -0.002745 18 Atom 0.000356 0.003829 -0.004184 19 Atom 0.257425 -0.230946 -0.026479 20 Atom 0.469681 -0.875170 0.405489 21 Atom -0.002682 0.008847 -0.006164 22 Atom -0.249094 -0.206452 0.455546 23 Atom -0.008495 0.003974 0.004521 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001165 0.002492 0.000465 2 Atom 0.000633 0.002419 0.000261 3 Atom 0.002465 0.002275 0.002076 4 Atom 0.001223 0.002425 0.000355 5 Atom 0.010691 -0.017743 -0.012318 6 Atom 0.002006 0.013961 0.000128 7 Atom -0.001765 0.005616 -0.003689 8 Atom 0.002222 0.004133 0.005448 9 Atom 0.043831 -0.227009 -0.140551 10 Atom 0.054655 -0.137226 -0.062850 11 Atom 0.013456 -0.005747 -0.009190 12 Atom -0.000420 -0.000636 -0.001276 13 Atom 0.009037 0.001479 0.002683 14 Atom 0.004382 -0.003122 -0.004022 15 Atom -0.006718 0.001424 -0.001094 16 Atom -0.002895 0.001420 -0.001646 17 Atom -0.003469 0.000627 -0.000793 18 Atom -0.006585 -0.000243 -0.001941 19 Atom 0.002561 -0.313485 -0.047193 20 Atom 0.346501 -1.402747 -0.329617 21 Atom -0.005522 -0.002960 -0.002136 22 Atom -0.010532 -0.106157 0.177575 23 Atom -0.026734 0.005507 -0.033002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.397 -0.142 -0.132 -0.3128 0.9467 0.0772 1 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 -0.6510 -0.2728 0.7083 Bcc 0.0040 0.537 0.192 0.179 0.6916 0.1713 0.7016 Baa -0.0021 -1.120 -0.400 -0.374 -0.2913 0.9412 0.1713 2 H(1) Bbb -0.0014 -0.750 -0.267 -0.250 -0.5817 -0.3164 0.7493 Bcc 0.0035 1.870 0.667 0.624 0.7594 0.1186 0.6397 Baa -0.0029 -1.543 -0.551 -0.515 -0.5808 0.8081 -0.0987 3 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 -0.5521 -0.3019 0.7772 Bcc 0.0046 2.453 0.875 0.818 0.5982 0.5059 0.6215 Baa -0.0024 -1.275 -0.455 -0.425 -0.3796 0.8439 0.3791 4 H(1) Bbb -0.0019 -0.988 -0.353 -0.330 -0.2963 -0.4991 0.8143 Bcc 0.0042 2.263 0.808 0.755 0.8764 0.1968 0.4395 Baa -0.0252 -3.386 -1.208 -1.129 -0.1816 0.9558 0.2312 5 C(13) Bbb -0.0077 -1.034 -0.369 -0.345 0.7450 -0.0198 0.6667 Bcc 0.0329 4.419 1.577 1.474 -0.6418 -0.2933 0.7085 Baa -0.0290 -3.886 -1.386 -1.296 -0.1686 0.9852 0.0308 6 C(13) Bbb -0.0175 -2.353 -0.840 -0.785 0.9602 0.1713 -0.2207 Bcc 0.0465 6.238 2.226 2.081 0.2227 0.0076 0.9749 Baa -0.0063 -3.343 -1.193 -1.115 0.8507 -0.0721 -0.5208 7 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.2725 0.9076 0.3195 Bcc 0.0085 4.554 1.625 1.519 0.4496 -0.4137 0.7917 Baa -0.0058 -3.097 -1.105 -1.033 0.9449 -0.0743 -0.3189 8 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 -0.0909 0.8761 -0.4736 Bcc 0.0099 5.291 1.888 1.765 0.3146 0.4764 0.8210 Baa -0.3013 -40.437 -14.429 -13.488 0.8377 -0.5268 0.1440 9 C(13) Bbb -0.2927 -39.272 -14.013 -13.100 0.4755 0.8332 0.2822 Bcc 0.5940 79.709 28.442 26.588 -0.2687 -0.1679 0.9485 Baa -0.1111 -59.254 -21.143 -19.765 -0.6209 0.7601 -0.1919 10 H(1) Bbb -0.0976 -52.050 -18.573 -17.362 0.5334 0.5890 0.6071 Bcc 0.2086 111.303 39.716 37.127 -0.5744 -0.2745 0.7711 Baa -0.0118 -1.581 -0.564 -0.527 0.5241 0.0334 0.8510 11 C(13) Bbb -0.0112 -1.509 -0.538 -0.503 0.6996 -0.5867 -0.4079 Bcc 0.0230 3.090 1.103 1.031 0.4856 0.8091 -0.3309 Baa -0.0071 -3.762 -1.343 -1.255 0.9276 0.0451 0.3708 12 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 -0.3730 0.0595 0.9259 Bcc 0.0122 6.501 2.320 2.168 -0.0197 0.9972 -0.0720 Baa -0.0069 -3.701 -1.321 -1.234 -0.5507 0.6448 -0.5301 13 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 -0.4884 0.2661 0.8310 Bcc 0.0122 6.486 2.314 2.163 0.6769 0.7166 0.1684 Baa -0.0051 -2.727 -0.973 -0.910 0.8908 -0.3405 0.3008 14 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 -0.0496 0.5852 0.8094 Bcc 0.0082 4.399 1.570 1.467 0.4516 0.7359 -0.5044 Baa -0.0050 -0.666 -0.237 -0.222 0.7243 0.6370 -0.2640 15 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 0.1001 0.2817 0.9543 Bcc 0.0088 1.184 0.423 0.395 -0.6822 0.7176 -0.1403 Baa -0.0028 -1.472 -0.525 -0.491 0.4137 0.8056 0.4241 16 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 -0.5379 -0.1596 0.8278 Bcc 0.0044 2.337 0.834 0.780 0.7345 -0.5706 0.3673 Baa -0.0033 -1.762 -0.629 -0.588 0.2731 0.6885 0.6718 17 H(1) Bbb -0.0025 -1.313 -0.468 -0.438 -0.3801 -0.5643 0.7329 Bcc 0.0058 3.075 1.097 1.026 0.8837 -0.4555 0.1076 Baa -0.0059 -3.153 -1.125 -1.052 0.5608 0.5094 0.6527 18 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.5720 -0.3315 0.7503 Bcc 0.0090 4.829 1.723 1.611 -0.5985 0.7941 -0.1055 Baa -0.2686 19.438 6.936 6.484 0.3515 0.7221 0.5958 19 O(17) Bbb -0.1921 13.899 4.959 4.636 -0.4164 0.6906 -0.5914 Bcc 0.4607 -33.337 -11.895 -11.120 0.8385 0.0402 -0.5434 Baa -0.9689 70.110 25.017 23.386 0.6736 -0.4624 0.5766 20 O(17) Bbb -0.9535 68.996 24.620 23.015 0.2213 0.8705 0.4396 Bcc 1.9224 -139.106 -49.637 -46.401 0.7052 0.1685 -0.6887 Baa -0.0092 -4.884 -1.743 -1.629 0.5812 0.2694 0.7679 21 H(1) Bbb -0.0020 -1.045 -0.373 -0.348 0.7292 0.2465 -0.6383 Bcc 0.0111 5.929 2.115 1.978 -0.3613 0.9309 -0.0532 Baa -0.2741 19.835 7.078 6.616 0.8219 -0.5144 0.2448 22 O(17) Bbb -0.2406 17.412 6.213 5.808 0.5530 0.8237 -0.1258 Bcc 0.5148 -37.247 -13.291 -12.424 -0.1369 0.2387 0.9614 Baa -0.0386 2.791 0.996 0.931 0.5376 0.7012 0.4683 23 O(17) Bbb -0.0085 0.616 0.220 0.206 0.7446 -0.1341 -0.6539 Bcc 0.0471 -3.407 -1.216 -1.136 -0.3957 0.7003 -0.5942 --------------------------------------------------------------------------------- 1\1\GINC-NODE044\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.3522975908,-0.8061215466,-0.988566339\H,-2.5565861614 ,-0.3265476949,-1.9455199774\H,-1.9703470407,-1.8086163974,-1.17750875 32\H,-3.2856203197,-0.8843079652,-0.4326436648\C,-1.3356742954,0.00987 29398,-0.2100969035\C,-0.0223323361,0.1554372486,-1.0196476068\H,-0.15 05209965,0.9594197596,-1.7475401987\H,0.1551512473,-0.7736943673,-1.55 58851822\C,1.194167552,0.4464737398,-0.1586612381\H,0.6603091621,0.268 1581712,1.0196682\C,1.7855855828,1.8276311061,-0.208681401\H,1.0100861 231,2.5646089769,-0.0073915945\H,2.5786547527,1.9411173942,0.527750883 \H,2.1992831467,2.0285076178,-1.199873746\C,-1.9113642544,1.3569377981 ,0.2060239361\H,-2.2124365275,1.914198584,-0.6811970982\H,-2.786184296 4,1.2072944166,0.8375737886\H,-1.1912535795,1.9513582551,0.7633195602\ O,-1.0378540907,-0.804467208,0.933434055\O,-0.2060169106,-0.1159500544 ,1.8068558414\H,1.460685519,-1.8285225378,0.7910825673\O,2.2413377845, -0.4616466133,-0.2460397205\O,1.7593915293,-1.7902446227,-0.1289894079 \\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1484371\S2=0.757863\S2-1= 0.\S2A=0.750034\RMSD=4.440e-09\RMSF=1.262e-06\Dipole=-0.4341894,0.8927 456,-0.6925261\Quadrupole=-0.358948,1.5447555,-1.1858075,2.0051699,3.2 314141,-1.0108202\PG=C01 [X(C6H13O4)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 14 days 7 hours 12 minutes 19.8 seconds. File lengths (MBytes): RWF= 1883 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 03:44:49 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: "24-mhp-avtz-17ooh-15-ts02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.3522975908,-0.8061215466,-0.988566339 H,0,-2.5565861614,-0.3265476949,-1.9455199774 H,0,-1.9703470407,-1.8086163974,-1.1775087532 H,0,-3.2856203197,-0.8843079652,-0.4326436648 C,0,-1.3356742954,0.0098729398,-0.2100969035 C,0,-0.0223323361,0.1554372486,-1.0196476068 H,0,-0.1505209965,0.9594197596,-1.7475401987 H,0,0.1551512473,-0.7736943673,-1.5558851822 C,0,1.194167552,0.4464737398,-0.1586612381 H,0,0.6603091621,0.2681581712,1.0196682 C,0,1.7855855828,1.8276311061,-0.208681401 H,0,1.0100861231,2.5646089769,-0.0073915945 H,0,2.5786547527,1.9411173942,0.527750883 H,0,2.1992831467,2.0285076178,-1.199873746 C,0,-1.9113642544,1.3569377981,0.2060239361 H,0,-2.2124365275,1.914198584,-0.6811970982 H,0,-2.7861842964,1.2072944166,0.8375737886 H,0,-1.1912535795,1.9513582551,0.7633195602 O,0,-1.0378540907,-0.804467208,0.933434055 O,0,-0.2060169106,-0.1159500544,1.8068558414 H,0,1.460685519,-1.8285225378,0.7910825673 O,0,2.2413377845,-0.4616466133,-0.2460397205 O,0,1.7593915293,-1.7902446227,-0.1289894079 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) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5183 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5497 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4351 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0874 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5185 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3059 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5033 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3888 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.232 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0874 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3888 calculate D2E/DX2 analytically ! ! R22 R(21,23) 0.9681 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4181 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5681 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6131 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8312 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8407 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.411 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5268 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4931 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.2453 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.0362 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.336 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.0792 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.2633 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5339 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.403 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.6251 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.6344 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.3203 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2176 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 99.0874 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.1898 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 116.2979 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.4404 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 106.0054 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.5791 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 155.0439 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 109.6078 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.1012 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.3672 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.8711 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.2393 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.5898 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 109.5236 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.9075 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 111.9148 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.6806 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.6972 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.047 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 110.1269 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 100.0153 calculate D2E/DX2 analytically ! ! A40 A(9,22,23) 110.5577 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.7291 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.5319 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.9611 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -173.1533 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.163 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.3439 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -53.4584 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.3555 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.8624 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 67.0231 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 81.1943 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -36.6269 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -156.9682 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -43.6802 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -161.5015 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 78.1572 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -166.1187 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 76.0601 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -44.2812 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -59.2932 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 60.0367 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -179.9079 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.1667 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -175.5034 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -55.448 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.7939 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -55.464 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 64.5914 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -174.3245 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 68.6538 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -54.4512 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 8.8206 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -107.8702 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 121.8071 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 130.2201 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 13.5293 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -116.7935 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -111.6254 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 131.6839 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 1.3611 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 14.1377 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) 138.0294 calculate D2E/DX2 analytically ! ! D42 D(22,9,10,20) -106.7024 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 53.4345 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) 173.7989 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -65.687 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) -58.1337 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) 62.2308 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) -177.2551 calculate D2E/DX2 analytically ! ! D49 D(22,9,11,12) -172.3718 calculate D2E/DX2 analytically ! ! D50 D(22,9,11,13) -52.0074 calculate D2E/DX2 analytically ! ! D51 D(22,9,11,14) 68.5068 calculate D2E/DX2 analytically ! ! D52 D(6,9,22,23) -48.1003 calculate D2E/DX2 analytically ! ! D53 D(10,9,22,23) 60.8674 calculate D2E/DX2 analytically ! ! D54 D(11,9,22,23) 176.721 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 6.7798 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -49.5418 calculate D2E/DX2 analytically ! ! D57 D(9,22,23,21) -67.8766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352298 -0.806122 -0.988566 2 1 0 -2.556586 -0.326548 -1.945520 3 1 0 -1.970347 -1.808616 -1.177509 4 1 0 -3.285620 -0.884308 -0.432644 5 6 0 -1.335674 0.009873 -0.210097 6 6 0 -0.022332 0.155437 -1.019648 7 1 0 -0.150521 0.959420 -1.747540 8 1 0 0.155151 -0.773694 -1.555885 9 6 0 1.194168 0.446474 -0.158661 10 1 0 0.660309 0.268158 1.019668 11 6 0 1.785586 1.827631 -0.208681 12 1 0 1.010086 2.564609 -0.007392 13 1 0 2.578655 1.941117 0.527751 14 1 0 2.199283 2.028508 -1.199874 15 6 0 -1.911364 1.356938 0.206024 16 1 0 -2.212437 1.914199 -0.681197 17 1 0 -2.786184 1.207294 0.837574 18 1 0 -1.191254 1.951358 0.763320 19 8 0 -1.037854 -0.804467 0.933434 20 8 0 -0.206017 -0.115950 1.806856 21 1 0 1.460686 -1.828523 0.791083 22 8 0 2.241338 -0.461647 -0.246040 23 8 0 1.759392 -1.790245 -0.128989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089153 1.769571 1.771754 0.000000 5 C 1.518349 2.148371 2.155365 2.156705 0.000000 6 C 2.520774 2.740801 2.770774 3.474866 1.549654 7 H 2.922499 2.735335 3.361358 3.867445 2.161009 8 H 2.571031 2.775838 2.394154 3.621162 2.155849 9 C 3.851643 4.225941 4.017167 4.681297 2.567755 10 H 3.776623 4.415250 4.007609 4.359788 2.358598 11 C 4.966583 5.148937 5.316761 5.755163 3.611995 12 H 4.861086 4.983601 5.420079 5.525302 3.474242 13 H 5.844727 6.134336 6.136924 6.579902 4.426748 14 H 5.366252 5.359157 5.666554 6.257580 4.189328 15 C 2.510039 2.807058 3.455195 2.705487 1.522879 16 H 2.741200 2.595746 3.763547 3.007514 2.148745 17 H 2.752615 3.186063 3.717777 2.497537 2.153001 18 H 3.467106 3.793521 4.302466 3.722594 2.176640 19 O 2.328487 3.289883 2.516732 2.631539 1.435099 20 O 3.591273 4.432815 3.858032 3.884545 2.315179 21 H 4.330276 5.087572 3.955721 4.991640 3.493091 22 O 4.665993 5.091813 4.518877 5.546236 3.608135 23 O 4.314320 4.906104 3.874362 5.134693 3.581401 6 7 8 9 10 6 C 0.000000 7 H 1.092084 0.000000 8 H 1.087353 1.770269 0.000000 9 C 1.518510 2.143790 2.126170 0.000000 10 H 2.153489 2.965254 2.823848 1.305857 0.000000 11 C 2.592772 2.621142 3.352636 1.503287 2.281895 12 H 2.809743 2.636619 3.777964 2.131494 2.539859 13 H 3.514005 3.686337 4.193461 2.149867 2.592455 14 H 2.911434 2.639028 3.486769 2.144111 3.223916 15 C 2.552316 2.659888 3.451725 3.256727 2.908773 16 H 2.829195 2.510017 3.687183 3.745959 3.722239 17 H 3.492070 3.700132 4.278366 4.173072 3.576794 18 H 2.787594 2.893352 3.823275 2.967315 2.515385 19 O 2.401506 3.329607 2.760601 2.781986 2.010403 20 O 2.845437 3.713924 3.445446 2.477921 1.231960 21 H 3.068254 4.100392 2.885366 2.479648 2.255864 22 O 2.470519 3.161475 2.482991 1.388842 2.152739 23 O 2.784509 3.718619 2.375498 2.307221 2.600850 11 12 13 14 15 11 C 0.000000 12 H 1.088602 0.000000 13 H 1.088196 1.770742 0.000000 14 H 1.092684 1.767373 1.770945 0.000000 15 C 3.749796 3.168420 4.539278 4.396018 0.000000 16 H 4.026779 3.355846 4.941339 4.443575 1.090112 17 H 4.730808 4.119216 5.423650 5.447978 1.089293 18 H 3.133954 2.411632 3.777275 3.918650 1.087416 19 O 4.025442 4.053380 4.558722 4.801646 2.442093 20 O 3.436041 3.457716 3.690804 4.407334 2.764104 21 H 3.804280 4.487784 3.940734 4.402967 4.675486 22 O 2.334502 3.275844 2.546725 2.666915 4.555935 23 O 3.618848 4.420520 3.876282 3.990384 4.846797 16 17 18 19 20 16 H 0.000000 17 H 1.770753 0.000000 18 H 1.769413 1.761519 0.000000 19 O 3.373103 2.667027 2.765329 0.000000 20 O 3.786506 3.057409 2.516629 1.388839 0.000000 21 H 5.446778 5.220560 4.617472 2.704007 2.596651 22 O 5.066568 5.406992 4.315563 3.501683 3.213010 23 O 5.459235 5.530076 4.847898 3.150410 3.227009 21 22 23 21 H 0.000000 22 O 1.885044 0.000000 23 O 0.968103 1.418149 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 -2.347677 -0.810187 -0.995298 2 1 0 -2.561788 -0.311868 -1.940454 3 1 0 -1.954190 -1.803383 -1.208161 4 1 0 -3.277673 -0.912377 -0.437696 5 6 0 -1.337987 0.000712 -0.202610 6 6 0 -0.029877 0.180653 -1.013718 7 1 0 -0.170948 0.999086 -1.722882 8 1 0 0.156829 -0.733961 -1.571355 9 6 0 1.186476 0.467396 -0.151086 10 1 0 0.659703 0.256123 1.024982 11 6 0 1.760631 1.856557 -0.172354 12 1 0 0.976949 2.579165 0.048401 13 1 0 2.555263 1.963347 0.563394 14 1 0 2.167745 2.084702 -1.160366 15 6 0 -1.928506 1.330873 0.245851 16 1 0 -2.240063 1.904091 -0.627475 17 1 0 -2.798813 1.156281 0.877232 18 1 0 -1.213485 1.921547 0.813586 19 8 0 -1.025463 -0.835283 0.921201 20 8 0 -0.198584 -0.156238 1.806664 21 1 0 1.484892 -1.824823 0.746318 22 8 0 2.244382 -0.425481 -0.262843 23 8 0 1.779318 -1.762243 -0.173801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105283 1.0209809 0.9091381 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 623.3049984507 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 = 623.2885775385 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: "24-mhp-avtz-17ooh-15-ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437071 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 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 0.12387851D+03 **** Warning!!: The largest beta MO coefficient is 0.12407697D+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= 8.89D+01 3.56D+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= 1.21D+01 4.21D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.89D-01 9.02D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.88D-03 1.36D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-04 1.56D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.25D-06 1.03D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.64D-08 9.41D-06. 54 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.66D-10 8.86D-07. 11 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.57D-12 9.59D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.33D-14 1.27D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.93D-15 3.13D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.28D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 556 with 72 vectors. Isotropic polarizability for W= 0.000000 100.75 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 -- -19.34087 -19.32014 -19.31946 -19.30716 -10.36856 Alpha occ. eigenvalues -- -10.36317 -10.30204 -10.29932 -10.28644 -10.28372 Alpha occ. eigenvalues -- -1.26251 -1.24402 -1.04177 -0.99953 -0.91043 Alpha occ. eigenvalues -- -0.86246 -0.81453 -0.80297 -0.71815 -0.68934 Alpha occ. eigenvalues -- -0.64382 -0.60458 -0.59168 -0.57173 -0.56046 Alpha occ. eigenvalues -- -0.55613 -0.53107 -0.52514 -0.50506 -0.49711 Alpha occ. eigenvalues -- -0.49157 -0.47925 -0.47255 -0.45686 -0.45152 Alpha occ. eigenvalues -- -0.44488 -0.42753 -0.40938 -0.38253 -0.34754 Alpha occ. eigenvalues -- -0.29716 Alpha virt. eigenvalues -- 0.02645 0.03256 0.03782 0.04072 0.05072 Alpha virt. eigenvalues -- 0.05354 0.05620 0.05791 0.06329 0.07624 Alpha virt. eigenvalues -- 0.07729 0.07919 0.08689 0.09172 0.09957 Alpha virt. eigenvalues -- 0.10764 0.11205 0.11550 0.11766 0.12188 Alpha virt. eigenvalues -- 0.12452 0.12686 0.13330 0.13859 0.14007 Alpha virt. eigenvalues -- 0.14220 0.14318 0.14810 0.15056 0.15775 Alpha virt. eigenvalues -- 0.16203 0.16843 0.17035 0.17315 0.18087 Alpha virt. eigenvalues -- 0.18888 0.19022 0.19485 0.20210 0.20721 Alpha virt. eigenvalues -- 0.21541 0.22036 0.22482 0.22605 0.23441 Alpha virt. eigenvalues -- 0.23624 0.23743 0.24764 0.25022 0.25342 Alpha virt. eigenvalues -- 0.25779 0.26274 0.26822 0.27019 0.27665 Alpha virt. eigenvalues -- 0.28058 0.28384 0.28973 0.29454 0.29632 Alpha virt. eigenvalues -- 0.30460 0.30655 0.31068 0.31769 0.32216 Alpha virt. eigenvalues -- 0.32520 0.32971 0.33385 0.34198 0.34494 Alpha virt. eigenvalues -- 0.35268 0.35512 0.35984 0.36675 0.37022 Alpha virt. eigenvalues -- 0.37457 0.37565 0.38193 0.38706 0.39163 Alpha virt. eigenvalues -- 0.39692 0.39750 0.39998 0.40444 0.40822 Alpha virt. eigenvalues -- 0.41053 0.41742 0.42554 0.42622 0.43039 Alpha virt. eigenvalues -- 0.43322 0.43657 0.43905 0.44890 0.45646 Alpha virt. eigenvalues -- 0.46150 0.46401 0.46731 0.46903 0.47112 Alpha virt. eigenvalues -- 0.47842 0.48482 0.48553 0.48915 0.49592 Alpha virt. eigenvalues -- 0.49737 0.50760 0.50847 0.51633 0.51991 Alpha virt. eigenvalues -- 0.52387 0.52939 0.53496 0.53874 0.54005 Alpha virt. eigenvalues -- 0.54240 0.54814 0.55458 0.56320 0.56333 Alpha virt. eigenvalues -- 0.56922 0.57380 0.58087 0.58178 0.59146 Alpha virt. eigenvalues -- 0.60085 0.60721 0.61349 0.61646 0.62055 Alpha virt. eigenvalues -- 0.62849 0.63273 0.63519 0.63674 0.64358 Alpha virt. eigenvalues -- 0.64540 0.65301 0.66355 0.66545 0.67518 Alpha virt. eigenvalues -- 0.68025 0.69318 0.69811 0.70864 0.71143 Alpha virt. eigenvalues -- 0.72094 0.72819 0.73801 0.74589 0.75712 Alpha virt. eigenvalues -- 0.76124 0.76686 0.77674 0.77832 0.78590 Alpha virt. eigenvalues -- 0.78942 0.79689 0.80080 0.80490 0.80826 Alpha virt. eigenvalues -- 0.81596 0.81862 0.82309 0.82868 0.84055 Alpha virt. eigenvalues -- 0.84573 0.84983 0.85619 0.86146 0.86875 Alpha virt. eigenvalues -- 0.88252 0.88689 0.88954 0.89455 0.89617 Alpha virt. eigenvalues -- 0.90236 0.90458 0.91383 0.91677 0.92184 Alpha virt. eigenvalues -- 0.92752 0.93402 0.93441 0.93828 0.94784 Alpha virt. eigenvalues -- 0.95785 0.96039 0.96094 0.97384 0.97914 Alpha virt. eigenvalues -- 0.98144 0.98654 0.99347 1.00135 1.00408 Alpha virt. eigenvalues -- 1.00781 1.01790 1.02294 1.03111 1.03512 Alpha virt. eigenvalues -- 1.04031 1.04176 1.05322 1.05913 1.06718 Alpha virt. eigenvalues -- 1.07136 1.07343 1.08204 1.09474 1.09762 Alpha virt. eigenvalues -- 1.10516 1.10724 1.11146 1.11771 1.12104 Alpha virt. eigenvalues -- 1.12885 1.13315 1.14108 1.14586 1.15673 Alpha virt. eigenvalues -- 1.16429 1.16831 1.17240 1.17671 1.18763 Alpha virt. eigenvalues -- 1.18978 1.19523 1.20570 1.20892 1.21434 Alpha virt. eigenvalues -- 1.22380 1.23482 1.24237 1.24628 1.25752 Alpha virt. eigenvalues -- 1.25977 1.27021 1.27777 1.28891 1.30005 Alpha virt. eigenvalues -- 1.30657 1.31228 1.31520 1.31883 1.33395 Alpha virt. eigenvalues -- 1.34095 1.34558 1.35582 1.35806 1.36742 Alpha virt. eigenvalues -- 1.37895 1.38283 1.38617 1.39492 1.40604 Alpha virt. eigenvalues -- 1.40859 1.41691 1.42050 1.42251 1.42737 Alpha virt. eigenvalues -- 1.44635 1.45602 1.46657 1.47042 1.47569 Alpha virt. eigenvalues -- 1.48057 1.48426 1.48868 1.49688 1.50611 Alpha virt. eigenvalues -- 1.51475 1.51570 1.52536 1.53337 1.53927 Alpha virt. eigenvalues -- 1.54241 1.55138 1.56055 1.56605 1.57061 Alpha virt. eigenvalues -- 1.57664 1.58082 1.58945 1.59689 1.60381 Alpha virt. eigenvalues -- 1.60878 1.61443 1.61682 1.61885 1.62961 Alpha virt. eigenvalues -- 1.63471 1.64353 1.64812 1.65398 1.65779 Alpha virt. eigenvalues -- 1.66462 1.66948 1.68054 1.68151 1.68736 Alpha virt. eigenvalues -- 1.69467 1.69704 1.70286 1.71420 1.71523 Alpha virt. eigenvalues -- 1.73417 1.74315 1.75383 1.75695 1.77426 Alpha virt. eigenvalues -- 1.77798 1.78191 1.78623 1.79286 1.79937 Alpha virt. eigenvalues -- 1.80927 1.81296 1.81895 1.82455 1.83084 Alpha virt. eigenvalues -- 1.84460 1.84627 1.85439 1.86063 1.87189 Alpha virt. eigenvalues -- 1.88063 1.88881 1.89805 1.90145 1.91701 Alpha virt. eigenvalues -- 1.92745 1.94065 1.94658 1.95026 1.96411 Alpha virt. eigenvalues -- 1.97208 1.97753 1.98818 1.99861 2.00734 Alpha virt. eigenvalues -- 2.01144 2.01922 2.02359 2.03562 2.04044 Alpha virt. eigenvalues -- 2.04498 2.06019 2.07435 2.07581 2.08420 Alpha virt. eigenvalues -- 2.09122 2.09893 2.10316 2.11847 2.12596 Alpha virt. eigenvalues -- 2.13252 2.14815 2.15632 2.16260 2.17261 Alpha virt. eigenvalues -- 2.18207 2.19435 2.20181 2.21420 2.21888 Alpha virt. eigenvalues -- 2.22350 2.23378 2.24495 2.24932 2.26451 Alpha virt. eigenvalues -- 2.27279 2.28229 2.29087 2.30909 2.32587 Alpha virt. eigenvalues -- 2.33508 2.33626 2.34723 2.36085 2.36730 Alpha virt. eigenvalues -- 2.37696 2.39030 2.40096 2.41042 2.42372 Alpha virt. eigenvalues -- 2.43876 2.44804 2.46273 2.46810 2.48050 Alpha virt. eigenvalues -- 2.49522 2.51193 2.52960 2.53983 2.56033 Alpha virt. eigenvalues -- 2.58654 2.60977 2.61788 2.62276 2.63919 Alpha virt. eigenvalues -- 2.64491 2.66206 2.67639 2.68307 2.69431 Alpha virt. eigenvalues -- 2.71097 2.72675 2.73835 2.74993 2.76672 Alpha virt. eigenvalues -- 2.79863 2.82310 2.82736 2.83661 2.84928 Alpha virt. eigenvalues -- 2.85329 2.87675 2.88827 2.92146 2.93531 Alpha virt. eigenvalues -- 2.94373 2.95915 2.99349 3.00589 3.01475 Alpha virt. eigenvalues -- 3.02593 3.04799 3.05659 3.07869 3.10219 Alpha virt. eigenvalues -- 3.10532 3.13485 3.14453 3.16968 3.19302 Alpha virt. eigenvalues -- 3.19529 3.21607 3.24543 3.25817 3.26003 Alpha virt. eigenvalues -- 3.27192 3.29908 3.30763 3.31426 3.33507 Alpha virt. eigenvalues -- 3.34934 3.35638 3.36120 3.37042 3.39595 Alpha virt. eigenvalues -- 3.40900 3.41661 3.43464 3.44484 3.45254 Alpha virt. eigenvalues -- 3.45958 3.48328 3.49198 3.49942 3.51495 Alpha virt. eigenvalues -- 3.53515 3.53772 3.54458 3.55699 3.56823 Alpha virt. eigenvalues -- 3.57778 3.58780 3.59153 3.60693 3.61178 Alpha virt. eigenvalues -- 3.62518 3.62960 3.63554 3.65334 3.66724 Alpha virt. eigenvalues -- 3.66962 3.67709 3.69017 3.69830 3.71066 Alpha virt. eigenvalues -- 3.72270 3.72732 3.73372 3.75081 3.76613 Alpha virt. eigenvalues -- 3.77407 3.78205 3.78697 3.80067 3.81047 Alpha virt. eigenvalues -- 3.82324 3.82989 3.84240 3.85878 3.87027 Alpha virt. eigenvalues -- 3.88366 3.88751 3.90484 3.91731 3.93132 Alpha virt. eigenvalues -- 3.93536 3.94848 3.95478 3.96549 3.97701 Alpha virt. eigenvalues -- 3.98859 3.99356 4.00979 4.02830 4.03038 Alpha virt. eigenvalues -- 4.04742 4.06059 4.06766 4.07911 4.08781 Alpha virt. eigenvalues -- 4.09547 4.10733 4.11911 4.14426 4.15906 Alpha virt. eigenvalues -- 4.16288 4.17673 4.18694 4.19380 4.19679 Alpha virt. eigenvalues -- 4.21863 4.23024 4.24389 4.26530 4.27562 Alpha virt. eigenvalues -- 4.28173 4.29182 4.31478 4.32182 4.32729 Alpha virt. eigenvalues -- 4.34895 4.36352 4.36965 4.38286 4.40191 Alpha virt. eigenvalues -- 4.42166 4.42976 4.44984 4.45264 4.46937 Alpha virt. eigenvalues -- 4.48667 4.49402 4.50289 4.51374 4.54084 Alpha virt. eigenvalues -- 4.54777 4.56553 4.58115 4.59592 4.59997 Alpha virt. eigenvalues -- 4.60196 4.61953 4.63529 4.64801 4.65295 Alpha virt. eigenvalues -- 4.65908 4.68847 4.69849 4.70509 4.71064 Alpha virt. eigenvalues -- 4.71555 4.72188 4.73183 4.75550 4.77294 Alpha virt. eigenvalues -- 4.78696 4.80176 4.81955 4.83706 4.85227 Alpha virt. eigenvalues -- 4.85775 4.88095 4.89606 4.92895 4.93546 Alpha virt. eigenvalues -- 4.94977 4.95580 4.95811 4.96583 4.99825 Alpha virt. eigenvalues -- 5.00068 5.01499 5.03559 5.05438 5.06492 Alpha virt. eigenvalues -- 5.07896 5.08875 5.09735 5.11333 5.12411 Alpha virt. eigenvalues -- 5.13613 5.14692 5.15543 5.17746 5.18159 Alpha virt. eigenvalues -- 5.19955 5.21248 5.22313 5.24454 5.25594 Alpha virt. eigenvalues -- 5.26057 5.27086 5.28489 5.29705 5.32885 Alpha virt. eigenvalues -- 5.35183 5.36492 5.38007 5.38469 5.39252 Alpha virt. eigenvalues -- 5.40373 5.43798 5.44706 5.46974 5.47991 Alpha virt. eigenvalues -- 5.49441 5.51342 5.52199 5.54673 5.56780 Alpha virt. eigenvalues -- 5.58269 5.60365 5.64751 5.67406 5.71047 Alpha virt. eigenvalues -- 5.74080 5.75187 5.79530 5.81400 5.83794 Alpha virt. eigenvalues -- 5.85086 5.86274 5.88296 5.90419 5.92180 Alpha virt. eigenvalues -- 5.94374 5.97566 5.98996 6.01232 6.06434 Alpha virt. eigenvalues -- 6.08008 6.08242 6.10363 6.15897 6.19498 Alpha virt. eigenvalues -- 6.20008 6.27176 6.33272 6.35911 6.37195 Alpha virt. eigenvalues -- 6.40453 6.43616 6.49548 6.52391 6.55175 Alpha virt. eigenvalues -- 6.57846 6.59107 6.59872 6.61110 6.62164 Alpha virt. eigenvalues -- 6.64619 6.66886 6.68405 6.70673 6.72666 Alpha virt. eigenvalues -- 6.74433 6.76772 6.79451 6.80583 6.82193 Alpha virt. eigenvalues -- 6.86276 6.89183 6.94248 6.97397 6.99455 Alpha virt. eigenvalues -- 7.02992 7.04054 7.04409 7.04596 7.07566 Alpha virt. eigenvalues -- 7.09665 7.12054 7.15377 7.17962 7.19160 Alpha virt. eigenvalues -- 7.21186 7.29373 7.30597 7.37598 7.43932 Alpha virt. eigenvalues -- 7.45705 7.48649 7.58976 7.61469 7.69466 Alpha virt. eigenvalues -- 7.71237 7.85404 7.85712 8.06500 8.08416 Alpha virt. eigenvalues -- 8.23656 8.45096 8.53511 14.59383 15.47041 Alpha virt. eigenvalues -- 15.80716 16.10445 17.65984 17.83978 18.15985 Alpha virt. eigenvalues -- 18.67476 19.31636 19.95056 Beta occ. eigenvalues -- -19.33825 -19.31999 -19.31741 -19.29591 -10.36292 Beta occ. eigenvalues -- -10.36208 -10.30170 -10.29945 -10.28648 -10.28369 Beta occ. eigenvalues -- -1.25786 -1.23082 -1.03684 -0.98330 -0.90198 Beta occ. eigenvalues -- -0.85648 -0.81267 -0.80249 -0.70637 -0.67987 Beta occ. eigenvalues -- -0.63491 -0.59357 -0.58741 -0.56699 -0.55583 Beta occ. eigenvalues -- -0.55185 -0.52360 -0.51294 -0.49902 -0.49403 Beta occ. eigenvalues -- -0.48758 -0.47093 -0.46788 -0.45454 -0.43841 Beta occ. eigenvalues -- -0.43060 -0.42457 -0.39806 -0.37082 -0.32842 Beta virt. eigenvalues -- -0.04256 0.02839 0.03345 0.04024 0.04144 Beta virt. eigenvalues -- 0.05191 0.05578 0.05675 0.05923 0.06539 Beta virt. eigenvalues -- 0.07691 0.07893 0.08074 0.08839 0.09354 Beta virt. eigenvalues -- 0.10141 0.10847 0.11375 0.11689 0.11963 Beta virt. eigenvalues -- 0.12256 0.12542 0.12886 0.13590 0.14055 Beta virt. eigenvalues -- 0.14156 0.14367 0.14496 0.14896 0.15156 Beta virt. eigenvalues -- 0.16085 0.16328 0.16911 0.17155 0.17443 Beta virt. eigenvalues -- 0.18186 0.19025 0.19317 0.19732 0.20374 Beta virt. eigenvalues -- 0.21012 0.21741 0.22278 0.22672 0.22842 Beta virt. eigenvalues -- 0.23565 0.23835 0.23945 0.24900 0.25105 Beta virt. eigenvalues -- 0.25528 0.25928 0.26470 0.26949 0.27183 Beta virt. eigenvalues -- 0.27941 0.28163 0.28498 0.29142 0.29586 Beta virt. eigenvalues -- 0.29777 0.30586 0.30939 0.31263 0.31898 Beta virt. eigenvalues -- 0.32373 0.32709 0.33127 0.33502 0.34285 Beta virt. eigenvalues -- 0.34581 0.35448 0.35810 0.36165 0.36802 Beta virt. eigenvalues -- 0.37138 0.37604 0.37703 0.38372 0.38805 Beta virt. eigenvalues -- 0.39320 0.39791 0.39848 0.40234 0.40616 Beta virt. eigenvalues -- 0.41110 0.41229 0.41949 0.42644 0.42875 Beta virt. eigenvalues -- 0.43125 0.43524 0.43771 0.44084 0.45079 Beta virt. eigenvalues -- 0.45770 0.46388 0.46486 0.46807 0.47007 Beta virt. eigenvalues -- 0.47440 0.47934 0.48561 0.48806 0.49024 Beta virt. eigenvalues -- 0.49677 0.49930 0.50848 0.50985 0.51779 Beta virt. eigenvalues -- 0.52133 0.52659 0.53082 0.53637 0.53962 Beta virt. eigenvalues -- 0.54198 0.54315 0.55102 0.55537 0.56390 Beta virt. eigenvalues -- 0.56471 0.57174 0.57459 0.58154 0.58254 Beta virt. eigenvalues -- 0.59319 0.60190 0.60853 0.61423 0.61817 Beta virt. eigenvalues -- 0.62183 0.62924 0.63363 0.63619 0.63760 Beta virt. eigenvalues -- 0.64475 0.64754 0.65365 0.66534 0.66684 Beta virt. eigenvalues -- 0.67611 0.68177 0.69396 0.69871 0.70959 Beta virt. eigenvalues -- 0.71220 0.72176 0.72874 0.73878 0.74662 Beta virt. eigenvalues -- 0.75797 0.76212 0.76761 0.77765 0.77906 Beta virt. eigenvalues -- 0.78660 0.79054 0.79797 0.80155 0.80596 Beta virt. eigenvalues -- 0.80940 0.81748 0.81971 0.82402 0.82963 Beta virt. eigenvalues -- 0.84102 0.84641 0.85071 0.85694 0.86222 Beta virt. eigenvalues -- 0.86962 0.88378 0.88775 0.89022 0.89522 Beta virt. eigenvalues -- 0.89685 0.90314 0.90545 0.91477 0.91743 Beta virt. eigenvalues -- 0.92223 0.92802 0.93568 0.93589 0.93974 Beta virt. eigenvalues -- 0.94907 0.95879 0.96175 0.96199 0.97506 Beta virt. eigenvalues -- 0.97975 0.98264 0.98792 0.99394 1.00204 Beta virt. eigenvalues -- 1.00553 1.00840 1.01876 1.02441 1.03183 Beta virt. eigenvalues -- 1.03575 1.04121 1.04449 1.05454 1.06033 Beta virt. eigenvalues -- 1.06820 1.07198 1.07404 1.08313 1.09520 Beta virt. eigenvalues -- 1.09852 1.10603 1.10869 1.11184 1.11840 Beta virt. eigenvalues -- 1.12263 1.12945 1.13383 1.14175 1.14651 Beta virt. eigenvalues -- 1.15749 1.16553 1.16880 1.17286 1.17816 Beta virt. eigenvalues -- 1.18831 1.19034 1.19642 1.20598 1.21013 Beta virt. eigenvalues -- 1.21499 1.22424 1.23542 1.24271 1.24685 Beta virt. eigenvalues -- 1.25794 1.26049 1.27124 1.27835 1.29016 Beta virt. eigenvalues -- 1.30069 1.30748 1.31262 1.31593 1.31982 Beta virt. eigenvalues -- 1.33428 1.34201 1.34692 1.35667 1.35851 Beta virt. eigenvalues -- 1.36798 1.37934 1.38484 1.38677 1.39615 Beta virt. eigenvalues -- 1.40717 1.40979 1.41789 1.42213 1.42301 Beta virt. eigenvalues -- 1.42785 1.44745 1.45693 1.46774 1.47132 Beta virt. eigenvalues -- 1.47726 1.48178 1.48472 1.48965 1.49834 Beta virt. eigenvalues -- 1.50694 1.51573 1.51716 1.52664 1.53419 Beta virt. eigenvalues -- 1.54034 1.54307 1.55232 1.56181 1.56712 Beta virt. eigenvalues -- 1.57135 1.57739 1.58222 1.59093 1.59792 Beta virt. eigenvalues -- 1.60500 1.60987 1.61512 1.61757 1.61983 Beta virt. eigenvalues -- 1.63125 1.63530 1.64417 1.64976 1.65497 Beta virt. eigenvalues -- 1.65870 1.66617 1.67105 1.68119 1.68233 Beta virt. eigenvalues -- 1.68803 1.69578 1.69893 1.70422 1.71513 Beta virt. eigenvalues -- 1.71673 1.73540 1.74502 1.75499 1.75871 Beta virt. eigenvalues -- 1.77498 1.77932 1.78245 1.78802 1.79387 Beta virt. eigenvalues -- 1.80103 1.81012 1.81449 1.81993 1.82602 Beta virt. eigenvalues -- 1.83200 1.84597 1.84807 1.85615 1.86246 Beta virt. eigenvalues -- 1.87287 1.88267 1.88978 1.89907 1.90267 Beta virt. eigenvalues -- 1.91857 1.92848 1.94206 1.94851 1.95174 Beta virt. eigenvalues -- 1.96519 1.97376 1.97891 1.98889 2.00037 Beta virt. eigenvalues -- 2.00882 2.01403 2.02009 2.02573 2.03716 Beta virt. eigenvalues -- 2.04172 2.04596 2.06116 2.07593 2.07698 Beta virt. eigenvalues -- 2.08556 2.09257 2.10051 2.10431 2.11962 Beta virt. eigenvalues -- 2.12670 2.13322 2.14950 2.15806 2.16360 Beta virt. eigenvalues -- 2.17471 2.18354 2.19616 2.20266 2.21525 Beta virt. eigenvalues -- 2.21992 2.22509 2.23514 2.24625 2.25122 Beta virt. eigenvalues -- 2.26711 2.27507 2.28343 2.29193 2.31101 Beta virt. eigenvalues -- 2.32898 2.33628 2.33856 2.34857 2.36275 Beta virt. eigenvalues -- 2.36914 2.37836 2.39188 2.40330 2.41301 Beta virt. eigenvalues -- 2.42627 2.44135 2.45021 2.46463 2.47020 Beta virt. eigenvalues -- 2.48311 2.49721 2.51391 2.53320 2.54165 Beta virt. eigenvalues -- 2.56283 2.58865 2.61264 2.62219 2.62486 Beta virt. eigenvalues -- 2.64263 2.64900 2.66371 2.67888 2.68530 Beta virt. eigenvalues -- 2.69660 2.71507 2.72893 2.74017 2.75291 Beta virt. eigenvalues -- 2.76924 2.80215 2.82570 2.83060 2.83923 Beta virt. eigenvalues -- 2.85150 2.85565 2.87867 2.89042 2.92345 Beta virt. eigenvalues -- 2.93855 2.94615 2.96358 2.99593 3.01020 Beta virt. eigenvalues -- 3.01681 3.02883 3.05108 3.05924 3.08124 Beta virt. eigenvalues -- 3.10500 3.10686 3.13662 3.14755 3.17186 Beta virt. eigenvalues -- 3.19622 3.19944 3.21916 3.24798 3.25957 Beta virt. eigenvalues -- 3.26316 3.27422 3.30135 3.30943 3.31717 Beta virt. eigenvalues -- 3.33817 3.35197 3.35940 3.36314 3.37176 Beta virt. eigenvalues -- 3.39901 3.41122 3.41889 3.44023 3.44543 Beta virt. eigenvalues -- 3.45394 3.46262 3.48534 3.49359 3.50068 Beta virt. eigenvalues -- 3.51675 3.53646 3.53921 3.54817 3.55887 Beta virt. eigenvalues -- 3.56967 3.57990 3.58946 3.59404 3.60824 Beta virt. eigenvalues -- 3.61493 3.62673 3.63129 3.63761 3.65458 Beta virt. eigenvalues -- 3.67064 3.67350 3.67931 3.69293 3.69962 Beta virt. eigenvalues -- 3.71302 3.72465 3.72963 3.73597 3.75485 Beta virt. eigenvalues -- 3.76741 3.77549 3.78454 3.79033 3.80214 Beta virt. eigenvalues -- 3.81192 3.82463 3.83152 3.84407 3.86146 Beta virt. eigenvalues -- 3.87226 3.88572 3.89024 3.90704 3.91955 Beta virt. eigenvalues -- 3.93383 3.93670 3.95057 3.95610 3.96819 Beta virt. eigenvalues -- 3.98156 3.98995 3.99751 4.01118 4.03050 Beta virt. eigenvalues -- 4.03311 4.05011 4.06292 4.06887 4.08548 Beta virt. eigenvalues -- 4.09178 4.09798 4.10988 4.12105 4.14729 Beta virt. eigenvalues -- 4.16284 4.16524 4.17856 4.18885 4.19581 Beta virt. eigenvalues -- 4.19893 4.22096 4.23183 4.24606 4.26655 Beta virt. eigenvalues -- 4.27768 4.28466 4.29369 4.31613 4.32317 Beta virt. eigenvalues -- 4.32963 4.35103 4.36911 4.37228 4.38601 Beta virt. eigenvalues -- 4.40393 4.42302 4.43137 4.45285 4.45484 Beta virt. eigenvalues -- 4.47108 4.49037 4.49574 4.50479 4.51689 Beta virt. eigenvalues -- 4.54260 4.55003 4.56718 4.58330 4.59672 Beta virt. eigenvalues -- 4.60150 4.60332 4.62099 4.63690 4.64956 Beta virt. eigenvalues -- 4.65443 4.66038 4.69208 4.70176 4.70735 Beta virt. eigenvalues -- 4.71230 4.71733 4.72303 4.73336 4.75781 Beta virt. eigenvalues -- 4.77460 4.78874 4.80296 4.82209 4.84165 Beta virt. eigenvalues -- 4.85528 4.85909 4.88316 4.89812 4.93052 Beta virt. eigenvalues -- 4.93691 4.95201 4.95779 4.96084 4.96733 Beta virt. eigenvalues -- 5.00091 5.00211 5.01652 5.03742 5.05598 Beta virt. eigenvalues -- 5.06635 5.08180 5.09151 5.09930 5.11531 Beta virt. eigenvalues -- 5.12580 5.13767 5.14841 5.15624 5.17962 Beta virt. eigenvalues -- 5.18611 5.20167 5.21422 5.22520 5.24561 Beta virt. eigenvalues -- 5.25807 5.26209 5.27223 5.28630 5.29865 Beta virt. eigenvalues -- 5.32955 5.35408 5.36687 5.38198 5.38660 Beta virt. eigenvalues -- 5.39432 5.40488 5.43953 5.44932 5.47210 Beta virt. eigenvalues -- 5.48131 5.49642 5.51433 5.52295 5.54777 Beta virt. eigenvalues -- 5.56985 5.58372 5.60443 5.65029 5.67741 Beta virt. eigenvalues -- 5.71484 5.74451 5.75497 5.80006 5.82136 Beta virt. eigenvalues -- 5.84048 5.85273 5.86738 5.88422 5.90603 Beta virt. eigenvalues -- 5.92277 5.94458 5.97703 5.99142 6.01515 Beta virt. eigenvalues -- 6.06486 6.08261 6.08519 6.10595 6.16058 Beta virt. eigenvalues -- 6.19720 6.20333 6.27778 6.33536 6.36288 Beta virt. eigenvalues -- 6.37668 6.40662 6.44943 6.50074 6.52899 Beta virt. eigenvalues -- 6.55361 6.57977 6.59218 6.60057 6.61551 Beta virt. eigenvalues -- 6.62450 6.65243 6.67322 6.69204 6.71449 Beta virt. eigenvalues -- 6.73423 6.75091 6.77259 6.79924 6.80798 Beta virt. eigenvalues -- 6.82939 6.86930 6.90565 6.94629 6.97705 Beta virt. eigenvalues -- 7.00057 7.03321 7.04561 7.04701 7.05137 Beta virt. eigenvalues -- 7.08532 7.10407 7.12919 7.16176 7.18789 Beta virt. eigenvalues -- 7.20349 7.22168 7.31030 7.32140 7.38018 Beta virt. eigenvalues -- 7.45681 7.46448 7.50171 7.60190 7.63329 Beta virt. eigenvalues -- 7.69754 7.71495 7.86095 7.86524 8.07706 Beta virt. eigenvalues -- 8.10920 8.23792 8.45279 8.54049 14.60747 Beta virt. eigenvalues -- 15.47258 15.80923 16.10767 17.66279 17.84153 Beta virt. eigenvalues -- 18.15999 18.67543 19.32044 19.95206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.435897 0.445367 0.476065 0.466610 -1.050860 0.027778 2 H 0.445367 0.402020 0.006683 -0.008702 -0.047210 -0.037893 3 H 0.476065 0.006683 0.381217 0.003439 -0.097179 -0.041422 4 H 0.466610 -0.008702 0.003439 0.385864 -0.081480 0.005889 5 C -1.050860 -0.047210 -0.097179 -0.081480 6.657811 -0.463477 6 C 0.027778 -0.037893 -0.041422 0.005889 -0.463477 7.129254 7 H 0.056979 0.004519 0.005751 0.004954 0.029700 0.024677 8 H -0.139206 -0.041266 -0.031155 -0.003284 -0.067141 0.707470 9 C -0.102467 0.032994 0.002050 -0.004937 0.263226 -0.706025 10 H -0.010438 0.002372 -0.002250 -0.001352 -0.038695 0.007354 11 C 0.021909 0.003473 -0.000717 0.001691 -0.146019 -0.140084 12 H 0.000797 0.000134 -0.000257 0.000293 -0.002556 0.020907 13 H 0.001391 0.000193 0.000123 0.000010 -0.007281 0.006197 14 H 0.001806 0.000904 -0.000156 0.000130 -0.006860 -0.058501 15 C -0.153764 -0.023758 -0.000169 -0.032327 -0.556884 0.091817 16 H -0.036829 -0.003652 -0.000353 -0.007456 0.053549 0.005406 17 H -0.050236 0.002206 -0.004921 -0.014666 -0.072986 0.013341 18 H 0.038599 -0.002788 0.004423 0.003052 -0.128374 -0.044071 19 O 0.069780 -0.006231 0.023834 0.013325 -0.609689 0.109146 20 O -0.000504 0.001135 -0.003215 -0.000835 -0.000658 0.136820 21 H 0.002229 0.000248 -0.000424 0.000351 -0.009463 -0.007447 22 O 0.006214 -0.003079 -0.000364 0.000318 0.001948 0.261524 23 O 0.011779 0.003435 0.002389 0.000509 -0.014537 -0.042823 7 8 9 10 11 12 1 C 0.056979 -0.139206 -0.102467 -0.010438 0.021909 0.000797 2 H 0.004519 -0.041266 0.032994 0.002372 0.003473 0.000134 3 H 0.005751 -0.031155 0.002050 -0.002250 -0.000717 -0.000257 4 H 0.004954 -0.003284 -0.004937 -0.001352 0.001691 0.000293 5 C 0.029700 -0.067141 0.263226 -0.038695 -0.146019 -0.002556 6 C 0.024677 0.707470 -0.706025 0.007354 -0.140084 0.020907 7 H 0.832381 -0.231744 -0.118318 0.025595 0.001949 -0.004843 8 H -0.231744 0.947375 -0.416586 -0.036437 -0.077582 0.013403 9 C -0.118318 -0.416586 7.832857 0.203876 -0.715575 -0.054225 10 H 0.025595 -0.036437 0.203876 0.716660 -0.193368 -0.004756 11 C 0.001949 -0.077582 -0.715575 -0.193368 7.069886 0.314218 12 H -0.004843 0.013403 -0.054225 -0.004756 0.314218 0.445207 13 H -0.005656 -0.003400 -0.098275 -0.057602 0.522276 -0.018124 14 H -0.020235 -0.021906 -0.050145 -0.015697 0.541368 -0.073477 15 C -0.014475 0.095482 -0.164224 -0.035439 -0.014394 0.015140 16 H -0.035426 0.011675 0.007359 -0.005996 0.001123 0.002040 17 H -0.002729 0.002474 0.007827 0.007602 0.002538 0.001108 18 H 0.016521 0.004295 -0.018881 -0.013366 -0.020886 0.003859 19 O -0.012821 0.032979 0.040513 -0.000689 0.002015 0.002563 20 O -0.002689 0.011353 -0.282276 -0.042243 0.006700 -0.000078 21 H 0.003987 -0.004091 0.048667 -0.030933 0.010369 0.000583 22 O 0.018692 0.104091 -0.835799 0.082080 0.000985 0.007349 23 O 0.035382 -0.126700 -0.055149 0.016863 0.008170 0.005291 13 14 15 16 17 18 1 C 0.001391 0.001806 -0.153764 -0.036829 -0.050236 0.038599 2 H 0.000193 0.000904 -0.023758 -0.003652 0.002206 -0.002788 3 H 0.000123 -0.000156 -0.000169 -0.000353 -0.004921 0.004423 4 H 0.000010 0.000130 -0.032327 -0.007456 -0.014666 0.003052 5 C -0.007281 -0.006860 -0.556884 0.053549 -0.072986 -0.128374 6 C 0.006197 -0.058501 0.091817 0.005406 0.013341 -0.044071 7 H -0.005656 -0.020235 -0.014475 -0.035426 -0.002729 0.016521 8 H -0.003400 -0.021906 0.095482 0.011675 0.002474 0.004295 9 C -0.098275 -0.050145 -0.164224 0.007359 0.007827 -0.018881 10 H -0.057602 -0.015697 -0.035439 -0.005996 0.007602 -0.013366 11 C 0.522276 0.541368 -0.014394 0.001123 0.002538 -0.020886 12 H -0.018124 -0.073477 0.015140 0.002040 0.001108 0.003859 13 H 0.405520 0.036872 -0.001771 0.000168 -0.000064 -0.003405 14 H 0.036872 0.471590 -0.007749 -0.000229 0.000373 -0.006673 15 C -0.001771 -0.007749 6.766875 0.385252 0.484414 0.428991 16 H 0.000168 -0.000229 0.385252 0.383541 0.015145 -0.016349 17 H -0.000064 0.000373 0.484414 0.015145 0.431771 -0.033434 18 H -0.003405 -0.006673 0.428991 -0.016349 -0.033434 0.423085 19 O 0.000454 -0.001031 0.162213 -0.010122 -0.011857 0.022607 20 O -0.003790 -0.000947 -0.084422 -0.005154 0.001199 -0.014149 21 H -0.000061 0.000432 -0.000501 0.000156 -0.000422 0.001067 22 O 0.015040 -0.015177 0.011582 -0.000380 -0.000408 0.001033 23 O -0.007132 -0.006862 0.000817 -0.000125 0.000031 0.000113 19 20 21 22 23 1 C 0.069780 -0.000504 0.002229 0.006214 0.011779 2 H -0.006231 0.001135 0.000248 -0.003079 0.003435 3 H 0.023834 -0.003215 -0.000424 -0.000364 0.002389 4 H 0.013325 -0.000835 0.000351 0.000318 0.000509 5 C -0.609689 -0.000658 -0.009463 0.001948 -0.014537 6 C 0.109146 0.136820 -0.007447 0.261524 -0.042823 7 H -0.012821 -0.002689 0.003987 0.018692 0.035382 8 H 0.032979 0.011353 -0.004091 0.104091 -0.126700 9 C 0.040513 -0.282276 0.048667 -0.835799 -0.055149 10 H -0.000689 -0.042243 -0.030933 0.082080 0.016863 11 C 0.002015 0.006700 0.010369 0.000985 0.008170 12 H 0.002563 -0.000078 0.000583 0.007349 0.005291 13 H 0.000454 -0.003790 -0.000061 0.015040 -0.007132 14 H -0.001031 -0.000947 0.000432 -0.015177 -0.006862 15 C 0.162213 -0.084422 -0.000501 0.011582 0.000817 16 H -0.010122 -0.005154 0.000156 -0.000380 -0.000125 17 H -0.011857 0.001199 -0.000422 -0.000408 0.000031 18 H 0.022607 -0.014149 0.001067 0.001033 0.000113 19 O 9.132377 -0.323085 0.001318 0.005232 -0.008361 20 O -0.323085 9.174992 0.003175 0.027969 -0.001611 21 H 0.001318 0.003175 0.544176 0.022296 0.202661 22 O 0.005232 0.027969 0.022296 9.073729 -0.184387 23 O -0.008361 -0.001611 0.202661 -0.184387 8.548092 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001595 -0.001415 0.002111 -0.000910 -0.004071 0.005241 2 H -0.001415 0.000227 0.000274 -0.000083 0.002036 -0.002979 3 H 0.002111 0.000274 0.000364 -0.000041 -0.003125 0.001371 4 H -0.000910 -0.000083 -0.000041 -0.001118 -0.000447 0.001727 5 C -0.004071 0.002036 -0.003125 -0.000447 0.034883 -0.021032 6 C 0.005241 -0.002979 0.001371 0.001727 -0.021032 0.096122 7 H -0.001864 -0.000182 -0.000177 -0.000028 0.001325 -0.003494 8 H -0.002922 0.000457 -0.001023 0.000112 -0.005942 0.001807 9 C -0.002828 0.000172 -0.000485 -0.000353 0.022922 -0.149279 10 H -0.001509 -0.000250 0.000104 -0.000226 0.000773 0.007586 11 C -0.000258 0.000057 0.000123 -0.000112 0.000657 0.007702 12 H 0.000048 -0.000003 0.000041 -0.000039 -0.000404 0.000975 13 H -0.000050 -0.000003 0.000007 -0.000003 0.000996 -0.000620 14 H -0.000005 -0.000007 0.000012 -0.000008 0.000526 0.000933 15 C -0.002234 0.001392 -0.001164 -0.000459 0.011136 0.004853 16 H 0.000724 -0.000051 -0.000043 0.000240 0.001604 -0.001162 17 H 0.001555 -0.000460 0.000146 0.000383 -0.005005 0.003349 18 H -0.001289 0.000395 -0.000205 -0.000164 0.001898 -0.007994 19 O -0.000900 0.000353 -0.000699 0.000572 0.007974 -0.035988 20 O 0.007046 -0.000631 0.001138 0.000387 -0.010825 0.064636 21 H -0.000692 0.000030 -0.000154 -0.000030 0.001954 -0.005575 22 O -0.000738 0.000040 -0.000166 -0.000003 0.003496 -0.000118 23 O 0.001222 0.000002 0.000273 0.000003 -0.004148 0.010349 7 8 9 10 11 12 1 C -0.001864 -0.002922 -0.002828 -0.001509 -0.000258 0.000048 2 H -0.000182 0.000457 0.000172 -0.000250 0.000057 -0.000003 3 H -0.000177 -0.001023 -0.000485 0.000104 0.000123 0.000041 4 H -0.000028 0.000112 -0.000353 -0.000226 -0.000112 -0.000039 5 C 0.001325 -0.005942 0.022922 0.000773 0.000657 -0.000404 6 C -0.003494 0.001807 -0.149279 0.007586 0.007702 0.000975 7 H 0.026427 -0.001914 -0.006240 0.001837 -0.000032 -0.001045 8 H -0.001914 0.001521 0.012142 -0.003424 0.000801 0.000038 9 C -0.006240 0.012142 0.800973 -0.008405 -0.008007 0.002089 10 H 0.001837 -0.003424 -0.008405 -0.072914 0.007271 0.001371 11 C -0.000032 0.000801 -0.008007 0.007271 -0.013294 -0.003737 12 H -0.001045 0.000038 0.002089 0.001371 -0.003737 -0.001592 13 H -0.000344 -0.000196 -0.009746 0.001711 0.001586 0.000018 14 H 0.000114 0.000663 -0.002998 -0.002094 0.004910 0.002772 15 C 0.001932 -0.001796 0.000993 -0.000584 0.000282 -0.000308 16 H -0.000234 -0.000047 0.000182 0.000089 0.000500 0.000302 17 H -0.000189 0.000079 -0.003377 0.000200 0.000087 0.000144 18 H 0.001084 -0.000030 0.017624 -0.001895 -0.000655 -0.001038 19 O 0.001491 0.000428 0.055877 -0.001642 -0.001268 -0.000191 20 O -0.003476 0.003979 -0.176173 -0.046583 0.005252 0.001155 21 H -0.000011 -0.000157 0.016839 -0.001664 -0.001107 -0.000077 22 O 0.002323 -0.001620 -0.052776 0.001521 0.004031 -0.000308 23 O -0.000808 -0.002740 -0.019898 0.005831 0.001876 -0.000138 13 14 15 16 17 18 1 C -0.000050 -0.000005 -0.002234 0.000724 0.001555 -0.001289 2 H -0.000003 -0.000007 0.001392 -0.000051 -0.000460 0.000395 3 H 0.000007 0.000012 -0.001164 -0.000043 0.000146 -0.000205 4 H -0.000003 -0.000008 -0.000459 0.000240 0.000383 -0.000164 5 C 0.000996 0.000526 0.011136 0.001604 -0.005005 0.001898 6 C -0.000620 0.000933 0.004853 -0.001162 0.003349 -0.007994 7 H -0.000344 0.000114 0.001932 -0.000234 -0.000189 0.001084 8 H -0.000196 0.000663 -0.001796 -0.000047 0.000079 -0.000030 9 C -0.009746 -0.002998 0.000993 0.000182 -0.003377 0.017624 10 H 0.001711 -0.002094 -0.000584 0.000089 0.000200 -0.001895 11 C 0.001586 0.004910 0.000282 0.000500 0.000087 -0.000655 12 H 0.000018 0.002772 -0.000308 0.000302 0.000144 -0.001038 13 H 0.004648 0.000182 -0.000339 -0.000025 0.000013 -0.000553 14 H 0.000182 0.001900 0.000201 0.000039 -0.000022 0.000135 15 C -0.000339 0.000201 -0.011169 -0.000941 0.000528 -0.003087 16 H -0.000025 0.000039 -0.000941 -0.001542 -0.000237 0.000273 17 H 0.000013 -0.000022 0.000528 -0.000237 0.002650 -0.001252 18 H -0.000553 0.000135 -0.003087 0.000273 -0.001252 0.005595 19 O -0.000569 -0.000205 -0.010060 -0.000403 0.001024 0.001232 20 O 0.001917 0.000574 0.011599 0.000391 0.001119 -0.006068 21 H -0.000116 0.000021 0.000148 0.000021 -0.000022 0.000200 22 O 0.001325 0.001852 -0.000242 0.000027 0.000063 -0.000668 23 O 0.000329 0.000277 -0.000697 -0.000038 0.000038 -0.000469 19 20 21 22 23 1 C -0.000900 0.007046 -0.000692 -0.000738 0.001222 2 H 0.000353 -0.000631 0.000030 0.000040 0.000002 3 H -0.000699 0.001138 -0.000154 -0.000166 0.000273 4 H 0.000572 0.000387 -0.000030 -0.000003 0.000003 5 C 0.007974 -0.010825 0.001954 0.003496 -0.004148 6 C -0.035988 0.064636 -0.005575 -0.000118 0.010349 7 H 0.001491 -0.003476 -0.000011 0.002323 -0.000808 8 H 0.000428 0.003979 -0.000157 -0.001620 -0.002740 9 C 0.055877 -0.176173 0.016839 -0.052776 -0.019898 10 H -0.001642 -0.046583 -0.001664 0.001521 0.005831 11 C -0.001268 0.005252 -0.001107 0.004031 0.001876 12 H -0.000191 0.001155 -0.000077 -0.000308 -0.000138 13 H -0.000569 0.001917 -0.000116 0.001325 0.000329 14 H -0.000205 0.000574 0.000021 0.001852 0.000277 15 C -0.010060 0.011599 0.000148 -0.000242 -0.000697 16 H -0.000403 0.000391 0.000021 0.000027 -0.000038 17 H 0.001024 0.001119 -0.000022 0.000063 0.000038 18 H 0.001232 -0.006068 0.000200 -0.000668 -0.000469 19 O 0.102867 -0.050487 0.003421 -0.002299 -0.003578 20 O -0.050487 0.605252 -0.006991 0.012419 0.004613 21 H 0.003421 -0.006991 0.004964 -0.000982 -0.003505 22 O -0.002299 0.012419 -0.000982 0.131258 -0.009917 23 O -0.003578 0.004613 -0.003505 -0.009917 0.014715 Mulliken charges and spin densities: 1 2 1 C -1.518895 -0.002142 2 H 0.268894 -0.000629 3 H 0.276609 -0.001318 4 H 0.268604 -0.000601 5 C 2.395117 0.037182 6 C -1.005839 -0.021589 7 H 0.387849 0.016496 8 H 0.269901 0.000217 9 C 1.183512 0.489246 10 H 0.426861 -0.112898 11 C -1.200044 0.006666 12 H 0.325424 0.000073 13 H 0.218318 0.000172 14 H 0.232171 0.009772 15 C -1.352706 -0.000016 16 H 0.256660 -0.000332 17 H 0.221696 0.000814 18 H 0.354730 0.003069 19 O -0.634470 0.066950 20 O -0.597688 0.420242 21 H 0.211629 0.006516 22 O -0.600488 0.088520 23 O -0.387843 -0.006409 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.704788 -0.004690 5 C 2.395117 0.037182 6 C -0.348089 -0.004877 9 C 1.183512 0.489246 11 C -0.424132 0.016684 15 C -0.519620 0.003534 19 O -0.634470 0.066950 20 O -0.170827 0.307344 22 O -0.600488 0.088520 23 O -0.176215 0.000107 APT charges: 1 1 C 0.020291 2 H 0.002482 3 H 0.006883 4 H 0.000363 5 C 0.462986 6 C -0.188228 7 H 0.021992 8 H 0.018825 9 C 0.770062 10 H -0.205265 11 C -0.017568 12 H 0.014960 13 H 0.014984 14 H -0.015923 15 C -0.024376 16 H 0.004176 17 H 0.002204 18 H 0.004644 19 O -0.432529 20 O 0.017326 21 H 0.235239 22 O -0.477142 23 O -0.236384 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030018 5 C 0.462986 6 C -0.147411 9 C 0.770062 11 C -0.003547 15 C -0.013351 19 O -0.432529 20 O -0.187939 22 O -0.477142 23 O -0.001145 Electronic spatial extent (au): = 1502.7944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1387 Y= 2.2941 Z= -1.7046 Tot= 3.0766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7038 YY= -59.9899 ZZ= -63.8787 XY= 2.5610 XZ= 4.4168 YZ= -1.2311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5130 YY= 2.2009 ZZ= -1.6879 XY= 2.5610 XZ= 4.4168 YZ= -1.2311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4535 YYY= -9.5410 ZZZ= -2.5503 XYY= 5.0484 XXY= 5.3682 XXZ= 6.7959 XZZ= 6.6670 YZZ= -2.7082 YYZ= 5.5909 XYZ= -5.3382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.1902 YYYY= -516.7902 ZZZZ= -351.4697 XXXY= 12.8131 XXXZ= -1.0149 YYYX= -4.6538 YYYZ= -11.2735 ZZZX= -1.5375 ZZZY= -4.4171 XXYY= -266.7955 XXZZ= -225.3407 YYZZ= -137.4863 XXYZ= -6.6818 YYXZ= 8.6607 ZZXY= -6.9060 N-N= 6.232885775385D+02 E-N=-2.504352542744D+03 KE= 5.340629582428D+02 Exact polarizability: 114.763 5.126 96.130 -5.359 -1.963 91.343 Approx polarizability: 111.363 6.367 105.667 -5.936 -3.380 107.803 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00193 -2.16783 -0.77354 -0.72311 2 H(1) -0.00020 -0.90622 -0.32336 -0.30228 3 H(1) -0.00002 -0.09341 -0.03333 -0.03116 4 H(1) -0.00009 -0.38535 -0.13750 -0.12854 5 C(13) -0.00186 -2.08700 -0.74469 -0.69615 6 C(13) 0.02459 27.64902 9.86586 9.22272 7 H(1) 0.01015 45.36975 16.18905 15.13372 8 H(1) 0.00076 3.38552 1.20804 1.12929 9 C(13) 0.08473 95.25122 33.98800 31.77239 10 H(1) -0.01368 -61.16820 -21.82633 -20.40352 11 C(13) -0.00163 -1.82793 -0.65225 -0.60973 12 H(1) 0.00146 6.54205 2.33436 2.18219 13 H(1) 0.00208 9.27771 3.31052 3.09471 14 H(1) 0.01110 49.63484 17.71095 16.55640 15 C(13) -0.00059 -0.66282 -0.23651 -0.22109 16 H(1) -0.00013 -0.58967 -0.21041 -0.19669 17 H(1) 0.00020 0.90574 0.32319 0.30212 18 H(1) -0.00007 -0.33023 -0.11784 -0.11015 19 O(17) 0.01901 -11.52359 -4.11190 -3.84386 20 O(17) 0.04651 -28.19564 -10.06090 -9.40505 21 H(1) 0.00169 7.55082 2.69432 2.51868 22 O(17) 0.01445 -8.76230 -3.12661 -2.92279 23 O(17) 0.02787 -16.89506 -6.02858 -5.63558 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001183 -0.002613 0.001430 2 Atom 0.001367 -0.001951 0.000584 3 Atom 0.000150 -0.000868 0.000718 4 Atom 0.002752 -0.001999 -0.000753 5 Atom 0.008460 -0.020219 0.011759 6 Atom -0.014683 -0.028616 0.043299 7 Atom -0.002977 -0.000442 0.003419 8 Atom -0.004234 -0.000938 0.005172 9 Atom -0.234738 -0.270071 0.504809 10 Atom -0.001738 -0.082275 0.084014 11 Atom -0.003310 0.011191 -0.007882 12 Atom -0.006777 0.012083 -0.005306 13 Atom 0.002221 0.002988 -0.005209 14 Atom -0.002381 0.002799 -0.000418 15 Atom 0.001468 0.002225 -0.003693 16 Atom 0.001422 -0.000406 -0.001017 17 Atom 0.003899 -0.001153 -0.002745 18 Atom 0.000356 0.003829 -0.004184 19 Atom 0.257425 -0.230946 -0.026479 20 Atom 0.469682 -0.875171 0.405488 21 Atom -0.002682 0.008847 -0.006164 22 Atom -0.249095 -0.206452 0.455546 23 Atom -0.008495 0.003974 0.004521 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001165 0.002492 0.000465 2 Atom 0.000633 0.002419 0.000261 3 Atom 0.002465 0.002275 0.002076 4 Atom 0.001223 0.002425 0.000355 5 Atom 0.010691 -0.017743 -0.012318 6 Atom 0.002006 0.013961 0.000128 7 Atom -0.001765 0.005616 -0.003689 8 Atom 0.002222 0.004133 0.005448 9 Atom 0.043831 -0.227009 -0.140551 10 Atom 0.054655 -0.137226 -0.062850 11 Atom 0.013456 -0.005747 -0.009190 12 Atom -0.000420 -0.000636 -0.001276 13 Atom 0.009037 0.001479 0.002683 14 Atom 0.004382 -0.003122 -0.004022 15 Atom -0.006718 0.001424 -0.001094 16 Atom -0.002895 0.001420 -0.001646 17 Atom -0.003469 0.000627 -0.000793 18 Atom -0.006585 -0.000243 -0.001941 19 Atom 0.002561 -0.313485 -0.047193 20 Atom 0.346500 -1.402747 -0.329616 21 Atom -0.005522 -0.002960 -0.002136 22 Atom -0.010532 -0.106157 0.177575 23 Atom -0.026735 0.005507 -0.033002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.397 -0.142 -0.132 -0.3128 0.9467 0.0772 1 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 -0.6510 -0.2728 0.7083 Bcc 0.0040 0.537 0.192 0.179 0.6916 0.1713 0.7016 Baa -0.0021 -1.120 -0.400 -0.374 -0.2913 0.9412 0.1713 2 H(1) Bbb -0.0014 -0.750 -0.267 -0.250 -0.5817 -0.3164 0.7493 Bcc 0.0035 1.870 0.667 0.624 0.7594 0.1186 0.6397 Baa -0.0029 -1.543 -0.551 -0.515 -0.5808 0.8081 -0.0987 3 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 -0.5521 -0.3019 0.7772 Bcc 0.0046 2.453 0.875 0.818 0.5982 0.5059 0.6215 Baa -0.0024 -1.275 -0.455 -0.425 -0.3796 0.8439 0.3791 4 H(1) Bbb -0.0019 -0.988 -0.353 -0.330 -0.2963 -0.4991 0.8143 Bcc 0.0042 2.263 0.808 0.755 0.8764 0.1968 0.4395 Baa -0.0252 -3.386 -1.208 -1.129 -0.1816 0.9558 0.2312 5 C(13) Bbb -0.0077 -1.034 -0.369 -0.345 0.7450 -0.0198 0.6667 Bcc 0.0329 4.419 1.577 1.474 -0.6418 -0.2933 0.7085 Baa -0.0290 -3.886 -1.386 -1.296 -0.1686 0.9852 0.0308 6 C(13) Bbb -0.0175 -2.353 -0.840 -0.785 0.9602 0.1713 -0.2207 Bcc 0.0465 6.238 2.226 2.081 0.2227 0.0076 0.9749 Baa -0.0063 -3.343 -1.193 -1.115 0.8507 -0.0721 -0.5208 7 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.2725 0.9076 0.3195 Bcc 0.0085 4.554 1.625 1.519 0.4496 -0.4137 0.7917 Baa -0.0058 -3.097 -1.105 -1.033 0.9449 -0.0743 -0.3189 8 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 -0.0909 0.8761 -0.4736 Bcc 0.0099 5.291 1.888 1.765 0.3146 0.4764 0.8210 Baa -0.3013 -40.437 -14.429 -13.488 0.8377 -0.5268 0.1440 9 C(13) Bbb -0.2927 -39.272 -14.013 -13.100 0.4755 0.8332 0.2822 Bcc 0.5940 79.709 28.442 26.588 -0.2687 -0.1679 0.9485 Baa -0.1111 -59.254 -21.143 -19.765 -0.6209 0.7601 -0.1919 10 H(1) Bbb -0.0976 -52.050 -18.573 -17.362 0.5334 0.5890 0.6071 Bcc 0.2086 111.303 39.716 37.127 -0.5744 -0.2745 0.7711 Baa -0.0118 -1.581 -0.564 -0.527 0.5241 0.0334 0.8510 11 C(13) Bbb -0.0112 -1.509 -0.538 -0.503 0.6996 -0.5867 -0.4079 Bcc 0.0230 3.090 1.103 1.031 0.4856 0.8091 -0.3309 Baa -0.0071 -3.762 -1.343 -1.255 0.9276 0.0451 0.3708 12 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 -0.3730 0.0595 0.9259 Bcc 0.0122 6.501 2.320 2.168 -0.0197 0.9972 -0.0720 Baa -0.0069 -3.701 -1.321 -1.234 -0.5507 0.6448 -0.5301 13 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 -0.4884 0.2661 0.8310 Bcc 0.0122 6.486 2.314 2.163 0.6769 0.7166 0.1684 Baa -0.0051 -2.727 -0.973 -0.910 0.8908 -0.3405 0.3008 14 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 -0.0496 0.5852 0.8094 Bcc 0.0082 4.399 1.570 1.467 0.4516 0.7359 -0.5044 Baa -0.0050 -0.666 -0.237 -0.222 0.7243 0.6370 -0.2640 15 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 0.1001 0.2817 0.9543 Bcc 0.0088 1.184 0.423 0.395 -0.6822 0.7176 -0.1403 Baa -0.0028 -1.472 -0.525 -0.491 0.4137 0.8056 0.4241 16 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 -0.5379 -0.1596 0.8278 Bcc 0.0044 2.337 0.834 0.780 0.7345 -0.5706 0.3673 Baa -0.0033 -1.762 -0.629 -0.588 0.2731 0.6885 0.6718 17 H(1) Bbb -0.0025 -1.313 -0.468 -0.438 -0.3801 -0.5643 0.7329 Bcc 0.0058 3.075 1.097 1.026 0.8837 -0.4555 0.1076 Baa -0.0059 -3.153 -1.125 -1.052 0.5608 0.5094 0.6527 18 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.5720 -0.3315 0.7503 Bcc 0.0090 4.829 1.723 1.611 -0.5985 0.7941 -0.1055 Baa -0.2686 19.438 6.936 6.484 0.3515 0.7221 0.5958 19 O(17) Bbb -0.1921 13.899 4.959 4.636 -0.4164 0.6906 -0.5914 Bcc 0.4607 -33.337 -11.895 -11.120 0.8385 0.0402 -0.5434 Baa -0.9689 70.110 25.017 23.386 0.6736 -0.4624 0.5766 20 O(17) Bbb -0.9535 68.996 24.620 23.015 0.2213 0.8705 0.4396 Bcc 1.9224 -139.106 -49.637 -46.401 0.7052 0.1685 -0.6887 Baa -0.0092 -4.884 -1.743 -1.629 0.5812 0.2694 0.7679 21 H(1) Bbb -0.0020 -1.045 -0.373 -0.348 0.7292 0.2465 -0.6383 Bcc 0.0111 5.929 2.115 1.978 -0.3613 0.9309 -0.0532 Baa -0.2741 19.835 7.078 6.616 0.8219 -0.5144 0.2448 22 O(17) Bbb -0.2406 17.412 6.213 5.808 0.5530 0.8237 -0.1258 Bcc 0.5148 -37.247 -13.291 -12.424 -0.1369 0.2387 0.9614 Baa -0.0386 2.791 0.996 0.931 0.5376 0.7012 0.4683 23 O(17) Bbb -0.0085 0.616 0.220 0.206 0.7446 -0.1341 -0.6539 Bcc 0.0471 -3.407 -1.216 -1.136 -0.3957 0.7003 -0.5942 --------------------------------------------------------------------------------- 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 ----1733.9967 0.0003 0.0011 0.0012 6.8943 9.1272 Low frequencies --- 11.5027 70.3209 92.4225 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 34.2244548 27.1211509 10.2627218 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 -- -1733.9966 70.3006 92.3616 Red. masses -- 1.1353 3.7305 4.8721 Frc consts -- 2.0113 0.0109 0.0245 IR Inten -- 1034.0454 0.8512 5.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 0.16 0.00 0.02 0.03 -0.05 2 1 0.00 0.00 0.00 -0.12 0.22 0.03 -0.03 0.12 0.00 3 1 0.00 0.00 0.00 -0.26 0.12 -0.05 0.04 0.06 -0.16 4 1 0.00 0.00 0.00 -0.13 0.24 0.03 0.04 -0.05 -0.03 5 6 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.02 -0.01 -0.02 6 6 0.00 0.00 0.01 -0.01 -0.14 -0.02 -0.01 0.10 -0.05 7 1 0.02 0.01 0.01 0.02 -0.25 -0.16 -0.07 0.16 0.03 8 1 0.00 0.00 0.01 -0.03 -0.24 0.13 0.02 0.15 -0.12 9 6 0.03 0.01 -0.06 -0.03 -0.03 -0.03 -0.01 0.10 -0.05 10 1 -0.63 -0.30 0.71 -0.03 -0.08 -0.03 -0.03 0.14 -0.05 11 6 0.00 0.00 0.01 -0.15 0.02 -0.06 0.10 0.05 -0.18 12 1 0.00 0.00 0.00 -0.22 -0.03 -0.15 0.14 0.13 -0.28 13 1 0.00 0.00 0.00 -0.20 0.12 -0.03 0.09 0.08 -0.18 14 1 0.00 0.00 0.00 -0.11 0.00 -0.06 0.13 -0.09 -0.20 15 6 0.00 0.00 0.00 0.14 0.08 0.03 0.01 -0.07 0.14 16 1 0.00 0.00 0.00 0.27 0.17 0.05 -0.12 -0.03 0.21 17 1 0.00 0.00 0.00 0.08 0.16 -0.03 0.10 -0.16 0.23 18 1 0.00 0.00 0.00 0.18 -0.05 0.11 0.05 -0.07 0.08 19 8 -0.02 -0.01 -0.02 -0.08 -0.04 -0.03 0.10 -0.10 -0.11 20 8 0.05 0.03 -0.01 0.01 -0.15 -0.03 0.08 -0.14 -0.06 21 1 -0.02 0.00 -0.01 0.18 0.09 0.14 -0.28 0.22 0.24 22 8 -0.01 0.01 0.01 0.05 0.06 0.00 -0.08 0.00 0.08 23 8 0.00 0.00 0.00 0.18 0.03 0.13 -0.21 0.05 0.25 4 5 6 A A A Frequencies -- 185.1188 199.1392 209.4782 Red. masses -- 3.4143 1.1133 1.2375 Frc consts -- 0.0689 0.0260 0.0320 IR Inten -- 5.0717 0.3465 0.4928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 -0.02 0.03 -0.02 0.03 -0.03 2 1 0.09 0.00 -0.04 -0.05 -0.03 0.03 0.25 -0.12 -0.16 3 1 -0.09 -0.02 0.07 -0.01 -0.02 0.03 -0.15 -0.08 0.24 4 1 -0.05 0.14 -0.05 0.00 -0.01 0.06 -0.14 0.30 -0.19 5 6 0.02 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 6 6 0.03 -0.05 0.02 -0.01 0.00 -0.03 -0.01 0.01 0.00 7 1 0.03 -0.07 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.02 8 1 0.05 -0.06 0.06 -0.01 0.01 -0.03 -0.02 0.02 -0.02 9 6 -0.03 0.03 0.07 -0.01 0.00 -0.02 0.00 -0.01 -0.01 10 1 -0.08 0.12 0.07 0.00 0.00 -0.03 -0.01 -0.02 0.01 11 6 0.00 0.02 -0.17 0.00 0.00 0.06 0.03 -0.02 0.01 12 1 -0.01 0.10 -0.48 -0.12 0.03 -0.47 0.06 -0.01 0.06 13 1 -0.10 0.20 -0.08 -0.38 0.12 0.46 0.06 -0.06 -0.02 14 1 0.16 -0.26 -0.17 0.52 -0.17 0.24 -0.01 0.00 0.00 15 6 0.08 -0.01 0.03 0.01 0.00 0.00 -0.03 -0.02 0.05 16 1 -0.07 -0.07 0.04 -0.05 -0.03 0.00 -0.45 -0.19 0.09 17 1 0.18 0.02 0.18 0.05 0.00 0.05 0.25 -0.08 0.41 18 1 0.16 0.04 -0.12 0.03 0.03 -0.06 0.09 0.18 -0.30 19 8 0.01 -0.04 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.02 20 8 -0.07 0.00 0.05 0.01 0.01 -0.01 -0.04 0.04 -0.01 21 1 -0.19 -0.26 -0.30 0.02 0.02 0.02 0.10 0.02 0.05 22 8 0.00 0.03 0.26 -0.01 0.00 -0.04 0.01 0.00 -0.04 23 8 0.00 0.01 -0.22 -0.01 0.00 0.01 0.06 -0.01 0.03 7 8 9 A A A Frequencies -- 224.5281 233.1271 273.9460 Red. masses -- 2.3665 1.3538 3.4184 Frc consts -- 0.0703 0.0434 0.1511 IR Inten -- 0.5706 0.7376 0.8325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.08 0.08 0.00 -0.05 -0.09 -0.09 0.12 2 1 -0.15 0.26 0.07 0.48 -0.22 -0.26 -0.15 -0.25 0.06 3 1 0.14 0.16 -0.37 -0.02 -0.12 0.34 -0.09 -0.13 0.28 4 1 0.07 -0.23 -0.02 -0.13 0.30 -0.34 -0.05 -0.01 0.20 5 6 -0.05 0.03 0.03 -0.01 0.02 0.03 -0.06 0.02 0.00 6 6 -0.02 0.04 0.06 0.00 0.00 0.04 -0.03 0.06 0.02 7 1 0.01 0.05 0.07 -0.01 -0.01 0.03 -0.04 0.08 0.05 8 1 -0.05 0.04 0.04 -0.02 0.00 0.05 0.01 0.09 -0.01 9 6 0.03 -0.02 0.02 0.01 0.00 0.00 0.00 0.06 0.03 10 1 -0.01 -0.02 0.05 0.02 -0.02 0.01 -0.04 -0.02 0.01 11 6 0.10 -0.05 -0.11 -0.01 0.01 -0.04 0.21 -0.01 -0.01 12 1 0.11 0.03 -0.33 -0.05 0.01 -0.17 0.37 0.16 0.00 13 1 0.03 0.03 -0.05 -0.07 0.09 0.01 0.26 -0.17 -0.04 14 1 0.23 -0.25 -0.11 0.06 -0.06 -0.03 0.24 -0.13 -0.02 15 6 -0.16 -0.04 0.09 -0.03 0.01 0.01 -0.06 0.07 -0.15 16 1 -0.08 0.05 0.12 0.21 0.11 -0.01 -0.08 -0.06 -0.24 17 1 -0.24 -0.16 -0.05 -0.19 0.01 -0.21 -0.04 0.19 -0.10 18 1 -0.26 -0.08 0.25 -0.11 -0.09 0.23 -0.02 0.15 -0.28 19 8 -0.06 0.01 0.02 -0.04 0.01 0.05 -0.12 0.00 -0.01 20 8 -0.05 0.04 0.01 0.04 -0.05 0.03 0.04 -0.20 0.00 21 1 0.19 -0.05 0.03 0.01 0.03 0.01 0.02 0.04 -0.03 22 8 0.04 -0.01 -0.03 0.00 0.00 -0.04 0.01 0.07 0.02 23 8 0.14 -0.04 0.02 -0.03 0.01 -0.01 0.07 0.06 -0.01 10 11 12 A A A Frequencies -- 296.0213 320.6454 362.7495 Red. masses -- 2.0147 3.7974 2.6082 Frc consts -- 0.1040 0.2300 0.2022 IR Inten -- 2.4174 12.0131 2.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 -0.02 -0.05 -0.03 -0.11 0.12 -0.05 2 1 0.01 -0.18 -0.05 0.02 -0.02 -0.02 0.00 0.32 0.03 3 1 -0.28 -0.12 0.32 -0.05 -0.06 -0.06 -0.34 0.07 -0.21 4 1 -0.16 0.29 0.06 -0.03 -0.03 -0.05 -0.14 0.27 -0.07 5 6 -0.02 0.00 -0.04 0.00 -0.12 0.01 0.01 -0.08 0.03 6 6 -0.02 0.03 -0.07 -0.01 -0.04 0.04 0.04 -0.14 0.04 7 1 -0.01 0.05 -0.05 -0.08 -0.04 0.05 0.00 -0.28 -0.11 8 1 -0.03 0.04 -0.09 0.09 -0.01 0.02 0.07 -0.23 0.20 9 6 -0.02 0.00 -0.03 -0.02 0.06 0.02 0.06 0.03 -0.02 10 1 -0.01 0.07 -0.05 -0.12 -0.01 0.11 0.07 0.05 -0.06 11 6 0.05 -0.02 0.04 0.15 0.00 0.00 0.08 0.03 0.04 12 1 0.09 0.00 0.11 0.28 0.14 0.00 0.10 0.05 0.08 13 1 0.06 -0.13 0.04 0.19 -0.14 -0.02 0.06 -0.05 0.08 14 1 0.06 0.03 0.05 0.18 -0.10 -0.01 0.12 0.09 0.08 15 6 -0.04 -0.04 0.05 0.22 -0.05 0.04 -0.10 -0.11 -0.07 16 1 0.28 0.17 0.07 0.46 0.09 0.05 -0.12 -0.21 -0.13 17 1 -0.26 -0.10 -0.26 0.11 0.12 -0.06 -0.12 -0.17 -0.12 18 1 -0.16 -0.23 0.40 0.30 -0.27 0.16 -0.20 0.02 -0.07 19 8 0.10 -0.02 -0.08 -0.04 -0.10 0.03 0.01 -0.03 0.08 20 8 -0.02 0.08 -0.06 -0.21 0.09 0.05 0.08 0.03 -0.01 21 1 -0.04 -0.06 -0.03 0.24 0.12 0.10 -0.21 0.13 -0.06 22 8 0.00 0.00 0.08 -0.04 0.08 -0.16 0.05 0.02 -0.01 23 8 0.06 -0.02 0.01 -0.05 0.10 0.01 -0.09 0.08 -0.02 13 14 15 A A A Frequencies -- 385.8064 410.3273 412.5467 Red. masses -- 1.7626 1.4644 3.5937 Frc consts -- 0.1546 0.1453 0.3604 IR Inten -- 44.5682 82.1815 2.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 -0.02 0.03 0.02 -0.02 -0.06 0.11 2 1 0.04 -0.08 -0.06 -0.01 0.04 0.03 -0.20 -0.28 0.04 3 1 0.17 -0.01 -0.03 -0.08 0.00 0.01 -0.01 -0.09 0.29 4 1 0.03 -0.17 -0.10 -0.01 0.08 0.05 0.08 0.00 0.29 5 6 -0.04 0.01 -0.01 0.02 -0.01 0.01 0.02 0.06 -0.06 6 6 -0.04 -0.06 -0.05 0.01 0.06 0.04 0.15 -0.04 0.03 7 1 -0.06 -0.15 -0.15 0.02 0.15 0.14 0.24 -0.10 -0.06 8 1 -0.04 -0.13 0.05 0.03 0.13 -0.08 0.11 -0.10 0.12 9 6 -0.03 0.01 -0.08 0.03 -0.02 0.04 0.19 -0.01 0.03 10 1 0.00 0.06 -0.15 0.01 -0.02 0.10 0.03 -0.12 0.02 11 6 0.04 -0.02 0.04 -0.03 0.01 -0.02 -0.01 0.08 -0.03 12 1 0.11 0.03 0.11 -0.08 -0.03 -0.08 -0.16 -0.07 -0.07 13 1 0.03 -0.19 0.08 -0.03 0.12 -0.04 -0.03 0.30 -0.04 14 1 0.10 0.06 0.08 -0.06 -0.04 -0.05 -0.07 0.11 -0.05 15 6 0.03 0.01 0.10 0.00 0.00 -0.05 -0.04 -0.02 0.10 16 1 -0.01 0.12 0.19 0.04 -0.07 -0.11 -0.14 0.12 0.23 17 1 0.09 -0.02 0.16 -0.03 0.04 -0.09 0.01 -0.23 0.12 18 1 0.11 -0.09 0.10 -0.03 0.04 -0.06 -0.07 -0.06 0.19 19 8 -0.09 0.06 0.04 0.04 -0.04 -0.01 -0.14 0.04 -0.07 20 8 0.04 0.02 -0.04 -0.06 0.00 0.06 -0.12 -0.02 -0.09 21 1 -0.69 0.19 -0.22 -0.82 0.27 -0.23 -0.10 0.12 0.00 22 8 -0.01 0.03 0.04 0.01 -0.01 -0.07 0.17 -0.04 -0.04 23 8 0.05 0.01 0.00 0.06 -0.03 0.03 -0.11 0.05 -0.01 16 17 18 A A A Frequencies -- 450.5527 521.6871 549.8059 Red. masses -- 2.3998 3.8965 4.4034 Frc consts -- 0.2870 0.6248 0.7843 IR Inten -- 1.5476 9.0676 2.4632 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.04 -0.06 -0.08 -0.06 -0.02 0.01 0.01 2 1 0.02 -0.07 0.01 0.02 -0.07 -0.07 -0.09 -0.01 0.01 3 1 0.19 0.05 0.10 0.09 -0.02 -0.07 -0.14 -0.04 0.02 4 1 0.10 -0.07 0.06 -0.13 -0.23 -0.20 0.04 0.13 0.12 5 6 0.01 0.11 -0.01 -0.16 -0.03 0.10 0.07 -0.01 -0.08 6 6 0.01 -0.13 0.04 -0.08 -0.01 0.22 0.07 0.01 -0.03 7 1 0.16 -0.42 -0.34 -0.07 -0.13 0.08 0.03 -0.18 -0.24 8 1 -0.01 -0.38 0.45 -0.06 -0.08 0.35 0.24 -0.09 0.20 9 6 -0.06 0.01 0.05 0.07 0.07 0.05 -0.03 0.18 0.02 10 1 -0.04 0.03 0.14 0.09 0.07 -0.05 -0.07 0.16 0.04 11 6 0.03 -0.03 0.01 0.03 0.14 0.02 0.07 0.28 0.01 12 1 0.12 0.06 0.02 -0.05 0.06 0.00 0.03 0.24 0.03 13 1 0.07 -0.13 -0.02 0.00 0.25 0.03 0.05 0.30 0.02 14 1 0.04 -0.11 0.00 0.01 0.18 0.02 0.05 0.32 0.01 15 6 -0.07 0.08 0.02 0.01 0.13 0.01 0.03 -0.11 -0.01 16 1 -0.11 0.05 0.01 0.16 0.04 -0.10 -0.06 0.00 0.09 17 1 -0.08 0.00 -0.01 -0.03 0.49 0.05 0.08 -0.28 0.01 18 1 -0.14 0.14 0.04 0.17 0.07 -0.14 0.00 -0.13 0.06 19 8 0.13 -0.01 -0.12 0.06 -0.11 -0.05 -0.07 0.07 0.03 20 8 -0.05 -0.03 0.05 0.04 0.07 -0.20 0.00 -0.03 0.07 21 1 -0.09 0.06 -0.03 -0.06 -0.08 -0.02 0.07 -0.24 0.00 22 8 -0.08 0.04 -0.06 0.02 -0.06 0.01 -0.18 -0.08 -0.06 23 8 -0.01 0.02 -0.01 0.01 -0.09 0.00 0.08 -0.24 0.01 19 20 21 A A A Frequencies -- 563.2570 623.7206 802.9558 Red. masses -- 3.5751 5.3449 4.3321 Frc consts -- 0.6683 1.2251 1.6456 IR Inten -- 1.0478 5.8937 0.7877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.11 -0.13 0.15 0.11 0.14 -0.05 -0.05 -0.05 2 1 -0.23 -0.15 -0.15 0.09 0.10 0.15 -0.12 -0.11 -0.07 3 1 -0.20 -0.13 -0.10 0.04 0.07 0.16 -0.09 -0.07 -0.03 4 1 -0.13 -0.05 -0.07 0.22 0.23 0.27 -0.03 -0.03 -0.01 5 6 -0.06 0.01 -0.17 0.13 -0.02 0.03 0.05 -0.03 -0.03 6 6 0.03 0.00 0.09 0.04 0.01 0.14 0.24 -0.01 -0.17 7 1 0.25 0.03 0.08 0.02 0.04 0.19 0.29 0.06 -0.11 8 1 0.14 0.02 0.09 0.14 0.06 0.10 0.38 0.05 -0.23 9 6 -0.03 -0.04 0.23 -0.11 0.00 0.15 -0.02 0.01 0.07 10 1 0.12 -0.05 0.19 0.04 0.00 -0.11 -0.06 0.01 -0.07 11 6 -0.03 -0.08 0.01 -0.05 -0.11 0.02 -0.01 -0.02 0.02 12 1 0.01 0.00 -0.11 0.05 0.03 -0.08 0.01 0.03 -0.06 13 1 0.06 0.08 -0.11 0.03 -0.10 -0.08 0.06 0.07 -0.07 14 1 -0.13 -0.36 -0.09 -0.10 -0.38 -0.06 -0.09 -0.20 -0.05 15 6 0.04 -0.04 0.01 0.06 -0.12 -0.03 -0.10 0.24 0.08 16 1 -0.04 0.21 0.20 0.03 -0.21 -0.08 -0.14 0.19 0.06 17 1 0.15 -0.11 0.14 0.02 -0.25 -0.12 -0.13 0.18 0.02 18 1 0.19 -0.26 0.04 -0.09 0.01 0.01 -0.22 0.37 0.12 19 8 0.04 0.14 -0.02 -0.13 -0.01 -0.01 -0.03 -0.22 0.16 20 8 0.15 0.02 0.04 0.06 0.06 -0.33 0.04 0.05 -0.05 21 1 -0.06 0.07 -0.01 -0.10 0.00 -0.04 -0.01 -0.01 0.00 22 8 -0.03 0.03 -0.05 -0.16 0.06 -0.02 -0.09 0.03 -0.03 23 8 -0.01 0.04 0.00 0.04 0.01 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 880.2387 886.1698 899.0144 Red. masses -- 2.3758 1.8494 2.6090 Frc consts -- 1.0846 0.8557 1.2424 IR Inten -- 3.4529 1.5587 10.2074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.06 0.00 0.02 0.02 -0.05 -0.10 0.06 2 1 -0.22 -0.14 -0.08 0.05 0.01 0.00 0.37 0.35 0.19 3 1 -0.13 -0.08 0.02 0.10 0.06 0.04 -0.17 -0.07 -0.31 4 1 0.06 0.06 0.12 -0.04 -0.06 -0.06 -0.27 -0.07 -0.32 5 6 0.02 0.03 -0.01 -0.06 0.03 0.02 0.00 -0.10 0.17 6 6 0.10 0.15 0.15 -0.02 0.17 -0.12 0.16 0.01 -0.05 7 1 0.12 -0.11 -0.15 0.09 -0.22 -0.59 0.13 0.01 -0.04 8 1 0.10 -0.03 0.45 0.00 -0.15 0.41 0.20 0.00 -0.02 9 6 0.04 0.04 -0.14 -0.01 0.03 0.04 0.01 0.01 -0.01 10 1 0.01 0.15 -0.12 -0.01 -0.13 0.00 -0.05 0.05 0.02 11 6 -0.02 -0.13 -0.07 -0.02 -0.03 0.05 -0.01 -0.03 0.00 12 1 -0.21 -0.40 0.12 0.01 0.04 -0.11 -0.04 -0.06 0.00 13 1 -0.21 -0.22 0.15 0.09 0.13 -0.10 -0.01 0.00 0.00 14 1 0.06 0.33 0.08 -0.14 -0.31 -0.07 -0.03 -0.02 -0.01 15 6 0.01 -0.02 0.00 0.01 -0.09 0.00 -0.02 -0.01 0.07 16 1 0.03 -0.04 -0.02 0.14 -0.18 -0.10 0.15 -0.21 -0.12 17 1 0.01 0.02 0.01 -0.03 0.15 0.01 -0.11 0.29 0.03 18 1 0.02 0.00 -0.03 0.11 -0.10 -0.12 0.00 0.10 -0.07 19 8 -0.01 -0.03 0.02 -0.02 -0.04 0.04 0.00 0.16 -0.10 20 8 -0.01 0.00 0.03 0.01 0.02 0.00 -0.03 -0.04 -0.02 21 1 0.04 -0.03 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 22 8 -0.08 -0.01 0.02 0.07 -0.01 -0.01 -0.05 0.01 -0.01 23 8 0.03 0.05 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 945.9598 955.7960 983.5778 Red. masses -- 2.1848 1.4241 1.7583 Frc consts -- 1.1519 0.7665 1.0022 IR Inten -- 14.8694 0.5004 4.4906 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 -0.10 0.01 -0.06 0.02 -0.09 -0.06 2 1 -0.06 0.06 0.05 -0.16 -0.28 -0.20 -0.09 0.06 0.04 3 1 -0.27 -0.14 -0.12 0.24 0.10 0.16 -0.38 -0.22 -0.19 4 1 0.07 0.18 0.11 -0.09 -0.29 -0.10 0.08 0.21 0.11 5 6 0.06 -0.03 0.00 0.04 0.06 0.06 0.13 -0.04 0.02 6 6 0.03 0.04 0.07 0.01 -0.01 0.00 -0.13 0.04 -0.01 7 1 -0.11 -0.02 0.03 0.01 0.04 0.06 -0.37 -0.14 -0.16 8 1 0.11 0.03 0.13 -0.02 0.01 -0.05 -0.11 -0.06 0.14 9 6 -0.10 0.08 -0.05 -0.02 0.00 0.00 0.02 0.00 0.02 10 1 -0.03 -0.01 0.00 0.00 0.01 0.00 0.04 -0.07 0.00 11 6 -0.13 0.00 -0.01 -0.02 0.01 0.00 0.05 -0.02 0.05 12 1 0.30 0.44 0.02 0.06 0.10 0.00 -0.12 -0.15 -0.09 13 1 -0.03 -0.55 -0.03 0.00 -0.08 -0.01 0.09 0.33 -0.05 14 1 0.14 -0.25 0.04 0.03 -0.05 0.01 -0.16 -0.11 -0.06 15 6 -0.02 0.05 0.01 0.10 -0.03 0.06 0.04 0.08 0.03 16 1 -0.04 0.10 0.05 0.04 -0.44 -0.20 -0.08 -0.04 -0.01 17 1 0.00 0.00 0.02 -0.07 -0.22 -0.23 -0.01 -0.15 -0.10 18 1 -0.03 0.04 0.04 -0.28 0.42 0.05 -0.22 0.31 0.12 19 8 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.02 20 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.15 0.04 -0.01 0.02 0.01 0.00 0.00 -0.03 0.01 23 8 -0.05 -0.11 0.01 -0.01 -0.02 0.00 0.01 0.03 0.00 28 29 30 A A A Frequencies -- 1027.6380 1036.6382 1076.5399 Red. masses -- 1.6464 3.0159 7.1624 Frc consts -- 1.0244 1.9095 4.8907 IR Inten -- 3.8633 0.7783 9.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 0.05 0.03 -0.05 0.00 0.01 -0.10 2 1 0.28 0.14 0.07 -0.22 -0.12 -0.07 -0.29 -0.16 -0.12 3 1 0.16 0.11 -0.09 -0.08 -0.06 0.10 -0.14 -0.07 0.03 4 1 -0.25 -0.21 -0.30 0.20 0.15 0.23 0.12 0.09 0.13 5 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.07 -0.02 6 6 -0.02 0.03 0.01 -0.02 -0.05 -0.03 0.01 0.00 -0.02 7 1 -0.11 -0.04 -0.05 -0.03 0.02 0.05 0.06 0.02 -0.02 8 1 0.13 0.02 0.07 -0.05 0.00 -0.11 -0.19 -0.03 -0.03 9 6 0.02 0.05 0.01 0.04 0.00 0.03 0.01 -0.04 -0.03 10 1 -0.05 0.05 0.03 0.00 0.14 -0.02 -0.22 -0.40 0.28 11 6 0.03 -0.07 -0.01 0.08 -0.07 -0.01 0.01 0.02 0.00 12 1 -0.14 -0.25 0.02 -0.23 -0.41 0.02 0.04 0.06 -0.03 13 1 -0.04 0.05 0.04 -0.04 0.21 0.07 0.04 0.07 -0.03 14 1 -0.05 0.07 -0.01 -0.09 0.16 -0.02 0.01 0.02 -0.01 15 6 0.06 0.05 -0.09 -0.05 -0.04 0.07 -0.02 -0.04 0.01 16 1 -0.25 0.25 0.17 0.20 -0.19 -0.13 0.08 -0.07 -0.04 17 1 0.17 -0.48 -0.06 -0.13 0.40 0.06 -0.04 0.12 0.02 18 1 -0.13 0.00 0.19 0.10 0.00 -0.15 0.08 -0.04 -0.09 19 8 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.28 0.19 0.34 20 8 -0.03 -0.02 -0.03 0.02 0.01 0.02 -0.23 -0.21 -0.25 21 1 0.00 0.01 0.02 0.02 0.03 0.05 -0.05 -0.03 -0.02 22 8 0.03 0.09 0.00 0.03 0.26 -0.01 -0.03 0.03 0.01 23 8 -0.03 -0.08 0.00 -0.07 -0.19 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1097.6259 1125.3878 1202.8086 Red. masses -- 1.6621 2.0692 1.5252 Frc consts -- 1.1798 1.5440 1.3001 IR Inten -- 0.8685 24.6397 50.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.03 0.01 0.06 0.00 0.04 -0.04 0.03 2 1 0.13 0.17 0.11 -0.04 -0.10 -0.07 0.09 0.17 0.12 3 1 -0.15 -0.08 -0.19 0.17 0.09 0.15 -0.10 -0.05 -0.13 4 1 -0.05 0.09 -0.06 0.06 -0.05 0.07 -0.01 0.15 -0.01 5 6 0.02 0.04 -0.05 -0.01 -0.09 -0.04 -0.08 0.07 -0.09 6 6 -0.07 0.03 -0.04 -0.04 -0.03 -0.06 -0.02 -0.04 0.03 7 1 0.40 0.04 -0.12 -0.48 -0.08 -0.03 0.31 0.09 0.11 8 1 -0.21 -0.06 0.06 0.47 0.08 -0.07 -0.09 0.02 -0.09 9 6 -0.02 -0.07 0.13 -0.03 0.15 0.13 0.00 0.08 -0.04 10 1 0.02 -0.05 0.15 -0.15 0.22 0.19 -0.38 0.63 -0.07 11 6 0.01 0.04 -0.12 0.00 -0.08 -0.06 -0.01 -0.04 0.05 12 1 0.05 -0.02 0.23 -0.10 -0.23 0.12 -0.05 -0.04 -0.09 13 1 -0.20 -0.27 0.16 -0.17 -0.15 0.13 0.06 0.10 -0.05 14 1 0.27 0.47 0.10 0.05 0.22 0.04 -0.14 -0.17 -0.04 15 6 0.03 0.00 0.03 -0.02 0.01 0.04 0.04 -0.02 0.04 16 1 0.04 -0.14 -0.07 0.05 -0.04 -0.02 0.04 -0.18 -0.08 17 1 -0.04 -0.02 -0.07 -0.08 0.18 0.01 -0.05 -0.03 -0.10 18 1 -0.07 0.15 -0.01 -0.02 0.08 -0.04 -0.06 0.16 -0.03 19 8 -0.02 -0.03 0.02 0.01 0.04 0.01 0.01 -0.01 0.03 20 8 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.00 21 1 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.04 0.07 0.01 22 8 0.02 0.01 -0.01 0.06 -0.10 -0.02 0.03 -0.04 -0.01 23 8 -0.01 0.00 0.00 0.02 0.04 0.00 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1225.9503 1235.9619 1269.7421 Red. masses -- 1.7750 2.3680 2.5904 Frc consts -- 1.5718 2.1313 2.4607 IR Inten -- 20.1521 40.8150 4.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.07 -0.02 0.06 -0.08 0.03 0.02 2 1 -0.22 -0.12 -0.08 0.18 -0.01 -0.01 0.11 -0.15 -0.12 3 1 -0.12 -0.08 0.08 0.10 0.09 -0.15 0.16 0.12 -0.01 4 1 0.07 -0.03 0.06 -0.22 -0.18 -0.24 -0.13 -0.25 -0.13 5 6 0.03 0.03 0.19 0.18 0.08 -0.11 0.22 -0.05 -0.04 6 6 0.03 0.01 -0.07 -0.03 -0.02 0.01 -0.02 0.04 0.06 7 1 -0.02 0.03 -0.04 -0.40 -0.08 0.00 0.23 0.05 0.03 8 1 -0.43 -0.11 -0.03 -0.37 -0.04 -0.07 -0.04 -0.03 0.16 9 6 0.04 0.01 0.09 0.20 0.05 0.02 -0.21 -0.11 -0.04 10 1 -0.31 0.57 0.02 0.03 0.11 0.00 -0.31 0.37 -0.03 11 6 -0.03 -0.01 -0.01 -0.08 -0.01 0.01 0.08 0.02 0.02 12 1 0.02 0.02 0.07 0.05 0.10 0.03 -0.01 -0.03 -0.07 13 1 -0.04 -0.10 0.02 0.01 -0.27 -0.05 0.02 0.33 0.03 14 1 0.05 -0.01 0.02 0.09 -0.21 0.03 -0.12 0.19 -0.03 15 6 0.00 -0.01 -0.09 -0.07 -0.03 0.03 -0.08 -0.01 0.00 16 1 -0.06 0.21 0.10 0.19 0.02 -0.03 0.13 0.19 0.05 17 1 0.15 -0.13 0.11 -0.08 0.29 0.09 -0.01 0.25 0.16 18 1 0.04 -0.22 0.08 0.13 -0.05 -0.18 0.07 -0.06 -0.10 19 8 -0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 20 8 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 21 1 0.02 0.08 0.00 0.01 -0.06 0.00 0.02 0.16 0.01 22 8 0.00 -0.01 -0.02 -0.06 0.02 0.01 0.08 -0.02 -0.01 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 1278.8539 1316.0737 1364.0809 Red. masses -- 2.8132 1.7525 1.4398 Frc consts -- 2.7108 1.7884 1.5785 IR Inten -- 45.6640 45.9532 22.1982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.00 2 1 -0.09 0.03 0.05 0.01 -0.08 -0.07 -0.12 -0.05 0.00 3 1 -0.21 -0.11 -0.20 0.02 0.01 0.06 -0.10 -0.04 -0.09 4 1 -0.13 0.05 -0.17 0.03 -0.10 0.04 -0.06 0.04 -0.10 5 6 0.05 0.25 0.07 0.08 -0.07 0.05 0.03 0.11 0.06 6 6 0.07 -0.08 -0.01 -0.14 -0.04 -0.02 -0.10 -0.02 -0.01 7 1 -0.19 0.08 0.22 0.84 0.14 0.00 0.04 -0.05 -0.07 8 1 -0.12 -0.01 -0.17 0.04 0.02 -0.06 0.82 0.18 -0.03 9 6 -0.16 0.16 0.01 0.05 0.16 -0.02 0.05 -0.08 -0.01 10 1 0.21 -0.47 0.06 0.22 -0.20 0.01 -0.07 0.17 -0.03 11 6 0.07 -0.05 -0.01 -0.01 -0.03 0.01 -0.03 0.00 0.00 12 1 -0.12 -0.22 -0.03 -0.08 -0.10 -0.03 0.08 0.12 0.00 13 1 -0.09 0.13 0.12 0.00 -0.11 0.00 0.06 0.05 -0.09 14 1 -0.18 0.11 -0.07 -0.04 -0.13 -0.03 0.11 0.06 0.07 15 6 -0.03 -0.06 -0.02 -0.02 0.01 -0.02 -0.03 0.00 0.00 16 1 0.14 -0.04 -0.06 0.01 0.08 0.02 0.15 -0.07 -0.10 17 1 0.05 -0.02 0.07 0.05 0.04 0.09 0.06 -0.13 0.07 18 1 0.17 -0.22 -0.10 -0.01 -0.05 0.04 0.14 -0.16 -0.05 19 8 -0.01 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 20 8 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 21 1 -0.05 -0.08 -0.02 -0.02 -0.12 -0.01 0.03 0.05 0.01 22 8 0.05 -0.05 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.01 23 8 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1412.8975 1418.1311 1426.9093 Red. masses -- 1.3754 1.2889 1.2431 Frc consts -- 1.6177 1.5272 1.4912 IR Inten -- 17.3518 8.1354 8.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.06 0.02 0.02 0.02 0.07 0.04 0.05 2 1 -0.19 -0.36 -0.11 -0.10 -0.12 -0.03 -0.27 -0.30 -0.06 3 1 -0.32 -0.03 -0.22 -0.10 -0.01 -0.09 -0.30 -0.05 -0.21 4 1 -0.11 -0.22 -0.27 -0.05 -0.04 -0.12 -0.14 -0.12 -0.31 5 6 -0.02 -0.07 -0.03 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 0.02 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 7 1 0.01 0.01 0.01 -0.01 -0.03 -0.03 0.02 0.05 0.06 8 1 -0.18 -0.04 0.02 0.09 0.03 -0.01 0.08 -0.02 0.06 9 6 0.00 0.02 0.00 -0.02 -0.04 0.00 0.01 0.00 0.00 10 1 0.01 0.00 0.01 -0.05 0.03 -0.01 0.02 -0.01 -0.01 11 6 -0.01 -0.03 0.00 0.05 0.14 -0.01 -0.01 -0.02 0.00 12 1 0.07 0.07 -0.04 -0.39 -0.39 0.13 0.05 0.05 -0.02 13 1 0.00 0.09 -0.02 -0.05 -0.47 0.18 0.03 0.07 -0.05 14 1 -0.02 0.10 0.03 -0.08 -0.50 -0.20 0.04 0.06 0.04 15 6 -0.03 0.10 0.03 0.00 0.00 0.00 0.05 -0.09 -0.02 16 1 0.07 -0.31 -0.26 0.02 -0.04 -0.03 -0.20 0.28 0.30 17 1 0.03 -0.36 -0.02 0.02 0.00 0.03 -0.10 0.39 -0.09 18 1 0.25 -0.26 0.03 0.00 -0.02 0.03 -0.24 0.27 -0.02 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 1 -0.01 -0.04 0.00 0.04 0.13 0.01 -0.01 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1458.2213 1468.2750 1481.4330 Red. masses -- 1.1299 1.0813 1.0510 Frc consts -- 1.4156 1.3735 1.3589 IR Inten -- 49.5754 4.6676 3.7177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 2 1 -0.01 0.00 0.00 0.18 -0.06 -0.08 -0.20 0.13 0.11 3 1 -0.02 -0.01 0.01 -0.01 0.02 -0.11 0.01 -0.04 0.19 4 1 0.00 -0.02 -0.01 0.08 -0.01 0.15 -0.08 -0.01 -0.16 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 -0.07 0.41 0.45 0.02 0.03 0.03 8 1 -0.03 0.01 -0.03 0.13 -0.33 0.52 -0.03 -0.02 0.04 9 6 0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 10 1 0.09 -0.12 0.01 -0.06 -0.03 -0.08 -0.04 -0.04 -0.06 11 6 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.04 12 1 0.05 0.03 0.07 0.00 -0.04 0.17 0.13 -0.02 0.52 13 1 -0.02 0.09 -0.02 -0.01 0.08 -0.02 -0.16 0.35 0.09 14 1 0.05 0.01 0.03 0.12 -0.13 0.01 0.17 -0.31 -0.02 15 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.01 16 1 -0.02 0.00 0.01 -0.13 -0.10 -0.02 0.33 0.17 0.00 17 1 -0.01 0.01 -0.02 -0.05 0.05 -0.07 0.09 -0.19 0.10 18 1 0.00 0.00 0.00 0.06 -0.11 0.06 -0.05 0.21 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.23 0.94 0.08 0.00 0.00 0.00 -0.02 -0.08 -0.01 22 8 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1487.6702 1494.3459 1499.3488 Red. masses -- 1.0581 1.0518 1.0562 Frc consts -- 1.3797 1.3838 1.3990 IR Inten -- 0.4047 0.2578 2.8041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 -0.02 0.02 -0.02 0.03 0.01 2 1 0.26 -0.22 -0.17 -0.18 -0.11 0.01 0.39 -0.20 -0.20 3 1 -0.01 0.07 -0.31 0.25 0.12 -0.17 -0.22 -0.01 -0.25 4 1 0.10 0.04 0.22 -0.10 0.34 -0.09 0.19 -0.19 0.30 5 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.04 0.01 0.01 6 6 0.00 0.00 0.03 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.03 -0.19 -0.20 -0.01 0.01 0.02 -0.03 -0.01 -0.01 8 1 -0.02 0.16 -0.25 -0.07 -0.02 0.01 0.00 0.01 -0.02 9 6 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 10 1 -0.02 0.01 -0.01 0.02 -0.02 0.02 0.01 -0.03 0.00 11 6 -0.01 -0.01 -0.03 -0.03 0.00 0.01 -0.01 0.00 0.01 12 1 0.12 0.00 0.40 -0.16 -0.15 0.00 -0.08 -0.05 -0.08 13 1 -0.14 0.28 0.08 0.27 0.03 -0.31 0.11 -0.05 -0.11 14 1 0.12 -0.22 -0.02 0.35 0.03 0.16 0.08 0.05 0.05 15 6 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 0.00 16 1 -0.25 -0.14 0.00 0.13 -0.11 -0.14 0.40 0.23 0.01 17 1 -0.04 0.18 -0.03 0.22 0.09 0.32 0.14 -0.22 0.15 18 1 -0.01 -0.16 0.19 -0.23 -0.01 0.28 -0.11 0.28 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.06 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1500.9885 1521.8947 1598.2493 Red. masses -- 1.0573 1.0566 1.0616 Frc consts -- 1.4035 1.4419 1.5977 IR Inten -- 4.2621 8.5761 11.6918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 2 1 0.07 0.19 0.07 -0.11 -0.18 -0.06 0.02 0.01 0.00 3 1 -0.22 -0.14 0.27 0.29 0.16 -0.25 -0.01 0.00 0.00 4 1 0.04 -0.33 -0.01 -0.06 0.39 0.01 0.01 0.00 0.01 5 6 0.02 0.01 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 0.00 -0.06 -0.06 0.05 -0.01 -0.02 -0.03 0.04 0.03 8 1 -0.03 0.05 -0.09 -0.04 0.00 -0.02 0.01 -0.04 0.05 9 6 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.05 10 1 0.01 0.02 0.03 0.02 0.01 0.03 0.61 0.39 0.67 11 6 -0.03 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 12 1 -0.21 -0.22 0.08 -0.07 -0.08 0.01 0.02 0.02 0.04 13 1 0.30 0.06 -0.35 0.08 -0.01 -0.08 -0.02 0.05 0.02 14 1 0.44 -0.05 0.18 0.10 -0.02 0.04 -0.02 -0.08 -0.02 15 6 0.01 0.01 0.02 0.00 0.01 0.04 0.00 0.00 0.00 16 1 -0.18 -0.03 0.05 -0.06 0.19 0.16 0.02 0.00 -0.01 17 1 -0.14 0.02 -0.19 -0.24 -0.23 -0.37 0.01 -0.01 0.01 18 1 0.15 -0.09 -0.08 0.30 0.06 -0.42 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3045.9894 3057.5849 3059.7574 Red. masses -- 1.0407 1.0356 1.0540 Frc consts -- 5.6891 5.7042 5.8138 IR Inten -- 15.0425 12.4298 7.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.10 -0.26 0.48 0.00 -0.01 0.02 3 1 0.00 0.00 0.00 -0.20 0.49 0.10 -0.01 0.02 0.00 4 1 0.00 0.00 0.00 0.46 0.05 -0.29 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.05 7 1 -0.01 0.06 -0.05 -0.02 0.11 -0.09 -0.09 0.55 -0.46 8 1 0.01 -0.02 -0.01 0.01 -0.05 -0.03 0.05 -0.25 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.27 -0.09 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 -0.30 -0.04 -0.29 0.01 0.00 0.01 0.02 0.00 0.02 14 1 -0.30 -0.16 0.73 0.01 0.00 -0.02 0.01 0.01 -0.03 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 16 1 0.00 0.01 -0.01 -0.05 0.09 -0.14 0.12 -0.22 0.34 17 1 -0.01 0.00 0.01 -0.13 -0.03 0.09 0.29 0.07 -0.21 18 1 0.01 0.01 0.01 0.08 0.06 0.06 -0.19 -0.14 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3064.1881 3124.0079 3135.0416 Red. masses -- 1.0469 1.0948 1.1027 Frc consts -- 5.7913 6.2953 6.3854 IR Inten -- 23.7616 8.4594 2.8017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.04 2 1 -0.03 0.08 -0.14 0.00 0.00 0.00 0.08 -0.17 0.32 3 1 0.07 -0.17 -0.04 0.00 0.00 0.00 0.04 -0.08 -0.03 4 1 -0.15 -0.02 0.09 0.00 0.00 0.00 -0.26 -0.02 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.07 0.41 -0.35 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.04 -0.19 -0.11 0.00 -0.01 0.00 0.01 -0.07 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 -0.42 0.38 0.10 0.01 -0.01 0.00 13 1 0.02 0.00 0.02 0.43 0.05 0.38 -0.01 0.00 -0.01 14 1 0.02 0.01 -0.05 -0.21 -0.12 0.52 0.00 0.00 -0.01 15 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 0.07 16 1 -0.13 0.25 -0.39 -0.01 0.02 -0.03 -0.18 0.31 -0.48 17 1 -0.36 -0.08 0.26 0.00 0.00 0.00 0.50 0.10 -0.35 18 1 0.23 0.18 0.18 -0.02 -0.02 -0.02 -0.06 -0.05 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.1424 3141.8343 3147.1043 Red. masses -- 1.1023 1.1032 1.0986 Frc consts -- 6.4037 6.4161 6.4109 IR Inten -- 15.6200 17.6763 6.0436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.04 -0.06 0.02 0.05 0.02 -0.02 -0.01 2 1 0.13 -0.30 0.59 -0.06 0.12 -0.20 -0.01 0.02 -0.05 3 1 0.22 -0.54 -0.13 0.17 -0.45 -0.08 -0.09 0.23 0.05 4 1 -0.08 0.01 0.04 0.62 0.07 -0.37 -0.16 -0.02 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.02 -0.08 -0.02 7 1 -0.01 0.04 -0.04 -0.01 0.07 -0.06 -0.04 0.25 -0.22 8 1 -0.03 0.17 0.10 -0.03 0.19 0.11 -0.15 0.73 0.44 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.04 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.05 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.01 16 1 0.08 -0.14 0.21 -0.07 0.13 -0.20 -0.01 0.03 -0.04 17 1 -0.20 -0.04 0.14 0.17 0.03 -0.12 0.05 0.01 -0.03 18 1 0.02 0.02 0.01 -0.06 -0.05 -0.04 0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3152.7443 3156.4914 3748.4731 Red. masses -- 1.1026 1.1011 1.0682 Frc consts -- 6.4574 6.4638 8.8434 IR Inten -- 22.8309 4.1574 25.2444 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 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.03 0.00 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 8 1 0.01 -0.06 -0.04 -0.01 0.04 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.03 -0.02 0.05 -0.02 0.01 0.00 0.00 0.00 12 1 0.40 -0.37 -0.12 -0.31 0.29 0.09 0.00 0.00 0.00 13 1 0.42 0.06 0.40 -0.28 -0.04 -0.26 0.00 0.00 0.00 14 1 -0.02 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 6 -0.05 -0.02 -0.02 -0.06 -0.03 -0.03 0.00 0.00 0.00 16 1 0.03 -0.08 0.12 0.04 -0.11 0.15 0.00 0.00 0.00 17 1 0.18 0.04 -0.14 0.24 0.05 -0.19 0.00 0.00 0.00 18 1 0.34 0.28 0.27 0.48 0.39 0.37 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.06 -0.95 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 996.803671767.654151985.11220 X 0.99920 0.02843 0.02829 Y -0.02919 0.99921 0.02708 Z -0.02749 -0.02788 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08689 0.04900 0.04363 Rotational constants (GHZ): 1.81053 1.02098 0.90914 1 imaginary frequencies ignored. Zero-point vibrational energy 494882.3 (Joules/Mol) 118.27970 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.15 132.89 266.34 286.52 301.39 (Kelvin) 323.05 335.42 394.15 425.91 461.34 521.92 555.09 590.37 593.56 648.24 750.59 791.05 810.40 897.39 1155.27 1266.47 1275.00 1293.48 1361.02 1375.18 1415.15 1478.54 1491.49 1548.90 1579.24 1619.18 1730.57 1763.87 1778.27 1826.87 1839.98 1893.53 1962.61 2032.84 2040.37 2053.00 2098.05 2112.52 2131.45 2140.42 2150.03 2157.23 2159.58 2189.66 2299.52 4382.49 4399.18 4402.30 4408.68 4494.75 4510.62 4517.96 4520.39 4527.98 4536.09 4541.48 5393.21 Zero-point correction= 0.188491 (Hartree/Particle) Thermal correction to Energy= 0.199795 Thermal correction to Enthalpy= 0.200739 Thermal correction to Gibbs Free Energy= 0.151904 Sum of electronic and zero-point Energies= -536.959946 Sum of electronic and thermal Energies= -536.948643 Sum of electronic and thermal Enthalpies= -536.947698 Sum of electronic and thermal Free Energies= -536.996533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.373 42.896 102.781 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.638 Vibrational 123.596 36.934 30.858 Vibration 1 0.598 1.968 4.145 Vibration 2 0.602 1.955 3.609 Vibration 3 0.631 1.860 2.276 Vibration 4 0.637 1.841 2.141 Vibration 5 0.642 1.826 2.048 Vibration 6 0.649 1.804 1.922 Vibration 7 0.654 1.790 1.855 Vibration 8 0.676 1.721 1.571 Vibration 9 0.690 1.681 1.439 Vibration 10 0.706 1.634 1.307 Vibration 11 0.737 1.549 1.110 Vibration 12 0.754 1.500 1.016 Vibration 13 0.774 1.448 0.925 Vibration 14 0.776 1.443 0.918 Vibration 15 0.809 1.360 0.794 Vibration 16 0.877 1.202 0.606 Vibration 17 0.905 1.140 0.545 Vibration 18 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.134621D-69 -69.870887 -160.883663 Total V=0 0.673961D+17 16.828635 38.749364 Vib (Bot) 0.140524D-83 -83.852250 -193.076940 Vib (Bot) 1 0.293361D+01 0.467402 1.076233 Vib (Bot) 2 0.222516D+01 0.347362 0.799830 Vib (Bot) 3 0.108304D+01 0.034645 0.079774 Vib (Bot) 4 0.100162D+01 0.000701 0.001614 Vib (Bot) 5 0.948346D+00 -0.023033 -0.053036 Vib (Bot) 6 0.879289D+00 -0.055869 -0.128642 Vib (Bot) 7 0.843692D+00 -0.073816 -0.169968 Vib (Bot) 8 0.704046D+00 -0.152399 -0.350912 Vib (Bot) 9 0.643874D+00 -0.191199 -0.440252 Vib (Bot) 10 0.586037D+00 -0.232075 -0.534373 Vib (Bot) 11 0.504354D+00 -0.297264 -0.684476 Vib (Bot) 12 0.466732D+00 -0.330933 -0.762000 Vib (Bot) 13 0.431068D+00 -0.365454 -0.841490 Vib (Bot) 14 0.428035D+00 -0.368521 -0.848550 Vib (Bot) 15 0.380445D+00 -0.419708 -0.966414 Vib (Bot) 16 0.308929D+00 -0.510142 -1.174645 Vib (Bot) 17 0.285486D+00 -0.544415 -1.253563 Vib (Bot) 18 0.275059D+00 -0.560574 -1.290768 Vib (V=0) 0.703513D+03 2.847272 6.556087 Vib (V=0) 1 0.347591D+01 0.541069 1.245857 Vib (V=0) 2 0.278065D+01 0.444146 1.022683 Vib (V=0) 3 0.169289D+01 0.228628 0.526436 Vib (V=0) 4 0.161948D+01 0.209375 0.482104 Vib (V=0) 5 0.157208D+01 0.196475 0.452401 Vib (V=0) 6 0.151151D+01 0.179410 0.413108 Vib (V=0) 7 0.148072D+01 0.170474 0.392530 Vib (V=0) 8 0.136353D+01 0.134664 0.310075 Vib (V=0) 9 0.131521D+01 0.118996 0.273999 Vib (V=0) 10 0.127035D+01 0.103923 0.239292 Vib (V=0) 11 0.121019D+01 0.082854 0.190779 Vib (V=0) 12 0.118399D+01 0.073347 0.168888 Vib (V=0) 13 0.116017D+01 0.064520 0.148563 Vib (V=0) 14 0.115819D+01 0.063780 0.146858 Vib (V=0) 15 0.112828D+01 0.052418 0.120696 Vib (V=0) 16 0.108774D+01 0.036525 0.084101 Vib (V=0) 17 0.107576D+01 0.031716 0.073029 Vib (V=0) 18 0.107066D+01 0.029653 0.068279 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.669487D+06 5.825742 13.414268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000299 -0.000000256 -0.000000515 2 1 0.000000882 -0.000000641 -0.000000776 3 1 0.000000398 -0.000000303 -0.000000050 4 1 0.000000152 -0.000000052 -0.000001030 5 6 0.000000256 0.000000762 -0.000001289 6 6 0.000000252 0.000000299 -0.000000589 7 1 0.000000681 -0.000000921 -0.000000705 8 1 0.000000306 -0.000000361 0.000000956 9 6 -0.000001444 0.000002238 0.000000333 10 1 0.000002768 -0.000005239 0.000000610 11 6 -0.000000670 0.000000087 0.000000474 12 1 -0.000000285 0.000000260 0.000000482 13 1 -0.000000083 0.000000131 0.000000357 14 1 -0.000000145 -0.000000040 0.000000447 15 6 -0.000000083 -0.000000162 -0.000000753 16 1 0.000000294 -0.000000240 -0.000001162 17 1 -0.000000537 0.000000218 -0.000001405 18 1 -0.000000027 -0.000000014 -0.000000406 19 8 0.000000825 -0.000001192 -0.000000457 20 8 -0.000002111 0.000004013 0.000000013 21 1 -0.000002490 0.000000349 0.000002774 22 8 0.000000473 0.000002669 0.000002259 23 8 0.000000290 -0.000001607 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005239 RMS 0.000001264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003620 RMS 0.000000714 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 --- -0.06816 0.00133 0.00174 0.00197 0.00273 Eigenvalues --- 0.00345 0.01300 0.02013 0.02448 0.02938 Eigenvalues --- 0.03415 0.03720 0.03786 0.04229 0.04388 Eigenvalues --- 0.04431 0.04445 0.04510 0.04560 0.04683 Eigenvalues --- 0.05675 0.06389 0.06845 0.07857 0.09146 Eigenvalues --- 0.10348 0.12035 0.12338 0.12491 0.12654 Eigenvalues --- 0.13107 0.14297 0.14574 0.14956 0.15086 Eigenvalues --- 0.15593 0.16495 0.17590 0.18568 0.20551 Eigenvalues --- 0.22258 0.24293 0.26083 0.26498 0.29244 Eigenvalues --- 0.29311 0.31098 0.32170 0.33248 0.33519 Eigenvalues --- 0.33618 0.34149 0.34262 0.34302 0.34487 Eigenvalues --- 0.34591 0.34837 0.34963 0.35063 0.35205 Eigenvalues --- 0.36207 0.48183 0.50467 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 -0.74350 0.59501 0.14953 0.09774 0.09354 A19 R13 D33 D39 D43 1 -0.06694 -0.06432 -0.05979 -0.05649 -0.05475 Angle between quadratic step and forces= 72.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007546 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86926 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92842 0.00000 0.00000 -0.00001 -0.00001 2.92842 R6 2.87782 0.00000 0.00000 0.00000 0.00000 2.87782 R7 2.71194 0.00000 0.00000 0.00001 0.00001 2.71195 R8 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R9 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R10 2.86957 0.00000 0.00000 0.00000 0.00000 2.86957 R11 2.46771 0.00000 0.00000 0.00000 0.00000 2.46771 R12 2.84080 0.00000 0.00000 0.00000 0.00000 2.84080 R13 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R14 2.32807 0.00000 0.00000 0.00000 0.00000 2.32806 R15 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R20 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R21 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R22 1.82945 0.00000 0.00000 0.00001 0.00001 1.82945 R23 2.67991 0.00000 0.00000 0.00001 0.00001 2.67992 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A6 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A7 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A8 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A9 1.81577 0.00000 0.00000 0.00000 0.00000 1.81577 A10 1.96063 0.00000 0.00000 0.00001 0.00001 1.96064 A11 1.86888 0.00000 0.00000 -0.00001 -0.00001 1.86887 A12 1.94191 0.00000 0.00000 0.00000 0.00000 1.94191 A13 1.89427 0.00000 0.00000 0.00001 0.00001 1.89428 A14 1.89199 0.00000 0.00000 -0.00001 -0.00001 1.89198 A15 1.98313 0.00000 0.00000 0.00000 0.00000 1.98313 A16 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A17 1.90800 0.00000 0.00000 0.00001 0.00001 1.90801 A18 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A19 1.72940 0.00000 0.00000 0.00002 0.00002 1.72942 A20 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06280 A21 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A22 1.89264 0.00000 0.00000 0.00000 0.00000 1.89265 A23 1.85014 0.00000 0.00000 -0.00003 -0.00003 1.85011 A24 1.87761 0.00000 0.00000 0.00001 0.00001 1.87762 A25 2.70603 0.00000 0.00000 0.00000 0.00000 2.70603 A26 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A27 1.93908 0.00000 0.00000 0.00000 0.00000 1.93908 A28 1.92627 0.00000 0.00000 0.00000 0.00000 1.92627 A29 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A30 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A31 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A32 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A33 1.91825 0.00000 0.00000 0.00000 0.00000 1.91825 A34 1.95328 0.00000 0.00000 0.00000 0.00000 1.95328 A35 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89713 A37 1.88578 0.00000 0.00000 0.00000 0.00000 1.88577 A38 1.92208 0.00000 0.00000 -0.00001 -0.00001 1.92207 A39 1.74560 0.00000 0.00000 -0.00001 -0.00001 1.74559 A40 1.92960 0.00000 0.00000 -0.00001 -0.00001 1.92959 A41 1.79296 0.00000 0.00000 0.00001 0.00001 1.79297 D1 -1.02157 0.00000 0.00000 0.00002 0.00002 -1.02156 D2 1.16869 0.00000 0.00000 0.00003 0.00003 1.16872 D3 -3.02210 0.00000 0.00000 0.00003 0.00003 -3.02207 D4 1.06750 0.00000 0.00000 0.00002 0.00002 1.06751 D5 -3.02542 0.00000 0.00000 0.00003 0.00003 -3.02539 D6 -0.93302 0.00000 0.00000 0.00003 0.00003 -0.93300 D7 -3.11289 0.00000 0.00000 0.00001 0.00001 -3.11288 D8 -0.92262 0.00000 0.00000 0.00003 0.00003 -0.92260 D9 1.16977 0.00000 0.00000 0.00003 0.00003 1.16980 D10 1.41711 0.00000 0.00000 -0.00004 -0.00004 1.41707 D11 -0.63926 0.00000 0.00000 -0.00004 -0.00004 -0.63930 D12 -2.73961 0.00000 0.00000 -0.00002 -0.00002 -2.73964 D13 -0.76236 0.00000 0.00000 -0.00005 -0.00005 -0.76241 D14 -2.81873 0.00000 0.00000 -0.00004 -0.00004 -2.81878 D15 1.36410 0.00000 0.00000 -0.00003 -0.00003 1.36407 D16 -2.89932 0.00000 0.00000 -0.00004 -0.00004 -2.89936 D17 1.32750 0.00000 0.00000 -0.00004 -0.00004 1.32746 D18 -0.77285 0.00000 0.00000 -0.00003 -0.00003 -0.77288 D19 -1.03486 0.00000 0.00000 -0.00007 -0.00007 -1.03493 D20 1.04784 0.00000 0.00000 -0.00007 -0.00007 1.04777 D21 -3.13998 0.00000 0.00000 -0.00007 -0.00007 -3.14005 D22 1.13737 0.00000 0.00000 -0.00006 -0.00006 1.13731 D23 -3.06311 0.00000 0.00000 -0.00006 -0.00006 -3.06317 D24 -0.96775 0.00000 0.00000 -0.00006 -0.00006 -0.96781 D25 -3.05073 0.00000 0.00000 -0.00007 -0.00007 -3.05080 D26 -0.96803 0.00000 0.00000 -0.00007 -0.00007 -0.96810 D27 1.12733 0.00000 0.00000 -0.00007 -0.00007 1.12726 D28 -3.04254 0.00000 0.00000 0.00001 0.00001 -3.04252 D29 1.19823 0.00000 0.00000 0.00002 0.00002 1.19825 D30 -0.95035 0.00000 0.00000 0.00001 0.00001 -0.95034 D31 0.15395 0.00000 0.00000 0.00009 0.00009 0.15404 D32 -1.88269 0.00000 0.00000 0.00008 0.00008 -1.88261 D33 2.12593 0.00000 0.00000 0.00007 0.00007 2.12600 D34 2.27277 0.00000 0.00000 0.00011 0.00011 2.27288 D35 0.23613 0.00000 0.00000 0.00010 0.00010 0.23623 D36 -2.03843 0.00000 0.00000 0.00008 0.00008 -2.03835 D37 -1.94823 0.00000 0.00000 0.00011 0.00011 -1.94812 D38 2.29832 0.00000 0.00000 0.00009 0.00009 2.29841 D39 0.02376 0.00000 0.00000 0.00008 0.00008 0.02384 D40 0.24675 0.00000 0.00000 -0.00037 -0.00037 0.24638 D41 2.40907 0.00000 0.00000 -0.00037 -0.00037 2.40870 D42 -1.86231 0.00000 0.00000 -0.00037 -0.00037 -1.86268 D43 0.93261 0.00000 0.00000 0.00017 0.00017 0.93277 D44 3.03336 0.00000 0.00000 0.00017 0.00017 3.03353 D45 -1.14645 0.00000 0.00000 0.00017 0.00017 -1.14629 D46 -1.01462 0.00000 0.00000 0.00015 0.00015 -1.01448 D47 1.08613 0.00000 0.00000 0.00014 0.00014 1.08628 D48 -3.09369 0.00000 0.00000 0.00015 0.00015 -3.09354 D49 -3.00845 0.00000 0.00000 0.00018 0.00018 -3.00828 D50 -0.90770 0.00000 0.00000 0.00017 0.00017 -0.90753 D51 1.19567 0.00000 0.00000 0.00018 0.00018 1.19585 D52 -0.83951 0.00000 0.00000 -0.00001 -0.00001 -0.83952 D53 1.06234 0.00000 0.00000 -0.00001 -0.00001 1.06233 D54 3.08436 0.00000 0.00000 -0.00002 -0.00002 3.08435 D55 0.11833 0.00000 0.00000 0.00036 0.00036 0.11869 D56 -0.86467 0.00000 0.00000 -0.00009 -0.00009 -0.86475 D57 -1.18467 0.00000 0.00000 0.00013 0.00013 -1.18454 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.125045D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5497 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4351 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0874 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3059 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5033 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3888 -DE/DX = 0.0 ! ! R14 R(10,20) 1.232 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0882 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0874 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3888 -DE/DX = 0.0 ! ! R22 R(21,23) 0.9681 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4181 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5681 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6131 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8312 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8407 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.411 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5268 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4931 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2453 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.0362 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.336 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.0792 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.2633 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5339 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.403 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6251 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6344 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3203 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2176 -DE/DX = 0.0 ! ! A19 A(6,9,10) 99.0874 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.1898 -DE/DX = 0.0 ! ! A21 A(6,9,22) 116.2979 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4404 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0054 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.5791 -DE/DX = 0.0 ! ! A25 A(9,10,20) 155.0439 -DE/DX = 0.0 ! ! A26 A(9,11,12) 109.6078 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.1012 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.3672 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.8711 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.2393 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.5898 -DE/DX = 0.0 ! ! A32 A(5,15,16) 109.5236 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.9075 -DE/DX = 0.0 ! ! A34 A(5,15,18) 111.9148 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.6806 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.6972 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.047 -DE/DX = 0.0 ! ! A38 A(5,19,20) 110.1269 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.0153 -DE/DX = 0.0 ! ! A40 A(9,22,23) 110.5577 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.7291 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.5319 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.9611 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -173.1533 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.163 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.3439 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.4584 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.3555 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.8624 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.0231 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 81.1943 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -36.6269 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -156.9682 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -43.6802 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -161.5015 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.1572 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -166.1187 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 76.0601 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -44.2812 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -59.2932 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 60.0367 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -179.9079 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.1667 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -175.5034 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -55.448 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.7939 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -55.464 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 64.5914 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.3245 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 68.6538 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.4512 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 8.8206 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -107.8702 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 121.8071 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 130.2201 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 13.5293 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -116.7935 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -111.6254 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 131.6839 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 1.3611 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 14.1377 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) 138.0294 -DE/DX = 0.0 ! ! D42 D(22,9,10,20) -106.7024 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 53.4345 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) 173.7989 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -65.687 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) -58.1337 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) 62.2308 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) -177.2551 -DE/DX = 0.0 ! ! D49 D(22,9,11,12) -172.3718 -DE/DX = 0.0 ! ! D50 D(22,9,11,13) -52.0074 -DE/DX = 0.0 ! ! D51 D(22,9,11,14) 68.5068 -DE/DX = 0.0 ! ! D52 D(6,9,22,23) -48.1003 -DE/DX = 0.0 ! ! D53 D(10,9,22,23) 60.8674 -DE/DX = 0.0 ! ! D54 D(11,9,22,23) 176.721 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 6.7798 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) -49.5418 -DE/DX = 0.0 ! ! 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000043\\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 7 days 22 hours 16 minutes 24.0 seconds. File lengths (MBytes): RWF= 1883 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 19:36:09 2017.