Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208628/Gau-51449.inp" -scrdir="/scratch/8208628/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51455. 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 26-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-ts082.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.86108 1.1606 -0.69387 1 -1.44437 2.16663 -0.5876 1 -1.75698 0.84987 -1.73611 1 -2.92708 1.19193 -0.44375 6 -1.15706 0.18602 0.24987 6 0.35478 -0.04118 -0.17741 1 -0.12943 -0.94875 -1.05973 6 1.26243 -0.77847 0.78329 1 0.67497 -1.5942 1.21955 1 1.54164 -0.10931 1.60873 6 2.52835 -1.34065 0.12087 1 3.1476 -0.54239 -0.2987 1 3.12975 -1.88273 0.85919 1 2.27408 -2.04006 -0.68411 6 -1.35263 0.56369 1.71647 1 -0.92664 -0.18683 2.38753 1 -0.87531 1.52875 1.91823 1 -2.42143 0.65953 1.93845 8 -1.66812 -1.1602 0.10309 8 -1.20052 -1.60052 -1.1553 8 0.89932 0.95773 -0.92092 8 1.8133 1.82432 -0.06701 1 2.31258 2.23682 -0.79584 Add virtual bond connecting atoms C6 and H7 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0925 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5284 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5874 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.527 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4474 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3552 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5134 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3591 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2575 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5354 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0932 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4128 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.5217 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.975 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5352 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7939 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5423 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5834 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.3338 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.9959 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3305 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.1069 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.5796 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.5759 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.1286 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 106.3922 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 86.033 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 118.0377 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 115.0654 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5364 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 106.2121 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 117.7125 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 134.5017 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 107.0889 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 109.4278 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.515 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.889 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.9498 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.7322 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.4082 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.057 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.049 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9833 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.374 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.845 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.707 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.8153 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.9439 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.7832 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.407 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.0986 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 105.2683 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.02 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 110.6238 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 97.414 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.5837 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.2478 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.5285 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.1336 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.035 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.8113 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.888 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.2806 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.9431 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -82.9289 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 169.2971 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 23.1241 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 148.5473 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 40.7732 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -105.3997 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 35.1607 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -72.6134 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 141.2137 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 174.6894 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -64.5257 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 54.2917 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -57.1779 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 63.607 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -177.5756 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 52.4616 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.2465 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.9361 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 70.7578 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -47.1477 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -166.6813 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -20.1163 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 98.063 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -135.0832 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 39.6799 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -75.8333 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 161.2171 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -55.2585 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -170.7716 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 66.2788 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -175.0424 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 69.4445 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -53.5051 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) 102.9691 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -163.7949 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) -43.3188 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -6.7663 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 61.6715 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -178.5816 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -59.2371 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -178.4035 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -58.6566 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 60.6879 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -61.1105 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 58.6364 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 177.9809 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 33.3826 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 161.3995 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 -1.861075 1.160595 -0.693874 2 1 0 -1.444366 2.166635 -0.587601 3 1 0 -1.756982 0.849871 -1.736108 4 1 0 -2.927075 1.191929 -0.443747 5 6 0 -1.157057 0.186024 0.249872 6 6 0 0.354777 -0.041175 -0.177413 7 1 0 -0.129425 -0.948750 -1.059733 8 6 0 1.262432 -0.778466 0.783291 9 1 0 0.674971 -1.594203 1.219552 10 1 0 1.541636 -0.109306 1.608728 11 6 0 2.528347 -1.340648 0.120865 12 1 0 3.147596 -0.542388 -0.298701 13 1 0 3.129747 -1.882730 0.859192 14 1 0 2.274077 -2.040061 -0.684107 15 6 0 -1.352629 0.563694 1.716470 16 1 0 -0.926641 -0.186829 2.387534 17 1 0 -0.875311 1.528748 1.918228 18 1 0 -2.421434 0.659530 1.938445 19 8 0 -1.668120 -1.160201 0.103085 20 8 0 -1.200522 -1.600524 -1.155296 21 8 0 0.899324 0.957733 -0.920921 22 8 0 1.813299 1.824317 -0.067008 23 1 0 2.312582 2.236820 -0.795835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094101 0.000000 3 H 1.092537 1.775011 0.000000 4 H 1.095400 1.780217 1.776603 0.000000 5 C 1.528426 2.169499 2.178238 2.150794 0.000000 6 C 2.573127 2.877428 2.771826 3.515968 1.587398 7 H 2.753507 3.414323 2.518226 3.576142 2.014648 8 C 3.962104 4.228442 4.256256 4.789577 2.658703 9 H 4.204954 4.679882 4.541346 4.848075 2.732364 10 H 4.300357 4.349710 4.794667 5.086771 3.035894 11 C 5.117328 5.346532 5.158562 6.041056 3.991187 12 H 5.305007 5.339324 5.297113 6.319060 4.400177 13 H 6.048318 6.277983 6.171127 6.916377 4.798719 14 H 5.229128 5.615374 5.070291 6.128255 4.195289 15 C 2.534673 2.808305 3.487935 2.745924 1.527021 16 H 3.490529 3.828611 4.332278 3.730799 2.182134 17 H 2.816087 2.647622 3.819999 3.146762 2.160023 18 H 2.737548 3.099506 3.738993 2.492782 2.161975 19 O 2.461396 3.405136 2.725971 2.723327 1.447430 20 O 2.876286 3.817489 2.579036 3.359327 2.273354 21 O 2.777140 2.658087 2.780670 3.863143 2.488974 22 O 3.786095 3.316712 4.059846 4.797186 3.406968 23 H 4.311388 3.763369 4.401033 5.354416 4.163852 6 7 8 9 10 6 C 0.000000 7 H 1.355224 0.000000 8 C 1.513403 2.315815 0.000000 9 H 2.113275 2.501760 1.095838 0.000000 10 H 2.145595 3.258496 1.098670 1.762806 0.000000 11 C 2.549903 2.934476 1.535382 2.169425 2.168764 12 H 2.840029 3.388682 2.186386 3.086305 2.530801 13 H 3.488027 3.895740 2.170720 2.497806 2.495783 14 H 2.817090 2.666248 2.183645 2.525836 3.085673 15 C 2.620667 3.389840 3.083952 3.002434 2.973434 16 H 2.870923 3.619354 2.777710 2.431058 2.589390 17 H 2.893006 3.944945 3.343840 3.555889 2.936093 18 H 3.560223 4.102309 4.119840 3.896645 4.050401 19 O 2.328736 1.940216 3.032579 2.631527 3.697820 20 O 2.409726 1.257454 3.240377 3.026122 4.169291 21 O 1.359100 2.170777 2.459791 3.338313 2.819621 22 O 2.370556 3.528396 2.793017 3.825873 2.573090 23 H 3.066710 4.022549 3.562079 4.628206 3.446823 11 12 13 14 15 11 C 0.000000 12 H 1.093949 0.000000 13 H 1.095747 1.771313 0.000000 14 H 1.096272 1.776119 1.771637 0.000000 15 C 4.608085 5.053351 5.177993 5.069054 0.000000 16 H 4.290225 4.893024 4.654696 4.807707 1.093196 17 H 4.800920 5.038666 5.366584 5.424683 1.095385 18 H 5.639560 6.120745 6.200281 6.017757 1.095811 19 O 4.200382 4.871781 4.910527 4.115184 2.382091 20 O 3.949758 4.556263 4.784248 3.533844 3.599169 21 O 3.003596 2.773490 4.026390 3.306478 3.490328 22 O 3.250168 2.726779 4.041420 3.940374 3.846175 23 H 3.699347 2.944213 4.514152 4.278513 4.748136 16 17 18 19 20 16 H 0.000000 17 H 1.779350 0.000000 18 H 1.775503 1.773822 0.000000 19 O 2.591515 3.339721 2.692109 0.000000 20 O 3.824289 4.398256 4.021157 1.412818 0.000000 21 O 3.948423 3.396492 4.392304 3.482241 3.317976 22 O 4.192464 3.355167 4.828202 4.588742 4.690098 23 H 5.147862 4.246194 5.689907 5.309783 5.215009 21 22 23 21 O 0.000000 22 O 1.521672 0.000000 23 H 1.910238 0.975003 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861075 1.160595 -0.693874 2 1 0 -1.444366 2.166635 -0.587601 3 1 0 -1.756982 0.849871 -1.736108 4 1 0 -2.927075 1.191929 -0.443747 5 6 0 -1.157057 0.186024 0.249872 6 6 0 0.354777 -0.041175 -0.177413 7 1 0 -0.129425 -0.948750 -1.059733 8 6 0 1.262432 -0.778466 0.783291 9 1 0 0.674971 -1.594203 1.219552 10 1 0 1.541636 -0.109306 1.608728 11 6 0 2.528347 -1.340648 0.120865 12 1 0 3.147596 -0.542388 -0.298701 13 1 0 3.129747 -1.882730 0.859192 14 1 0 2.274077 -2.040061 -0.684107 15 6 0 -1.352629 0.563694 1.716470 16 1 0 -0.926641 -0.186829 2.387534 17 1 0 -0.875311 1.528748 1.918228 18 1 0 -2.421434 0.659530 1.938445 19 8 0 -1.668120 -1.160201 0.103085 20 8 0 -1.200522 -1.600524 -1.155296 21 8 0 0.899324 0.957733 -0.920921 22 8 0 1.813299 1.824317 -0.067008 23 1 0 2.312582 2.236820 -0.795835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6168328 1.0624075 0.8855134 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 614.7731235911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.7574081894 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -537.125734332 A.U. after 23 cycles NFock= 23 Conv=0.50D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7682, after 0.7502 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 0.13345784D+03 **** Warning!!: The largest beta MO coefficient is 0.12681656D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.48D-01 8.98D-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= 2.34D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.68D-04 5.09D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-05 5.32D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.78D-07 5.65D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 4.41D-09 6.99D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 5.35D-11 5.49D-07. 57 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 5.72D-13 4.39D-08. 14 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-14 6.23D-09. 11 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D-14 5.53D-09. 11 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.66D-14 6.94D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 3.07D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 557 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 -- -19.34852 -19.33151 -19.31770 -19.30662 -10.37722 Alpha occ. eigenvalues -- -10.36966 -10.30213 -10.29129 -10.28441 -10.27989 Alpha occ. eigenvalues -- -1.23869 -1.22939 -1.06777 -0.98538 -0.89694 Alpha occ. eigenvalues -- -0.86893 -0.79990 -0.78675 -0.71770 -0.65856 Alpha occ. eigenvalues -- -0.63658 -0.60923 -0.59816 -0.57238 -0.55510 Alpha occ. eigenvalues -- -0.54269 -0.52751 -0.50031 -0.49640 -0.48702 Alpha occ. eigenvalues -- -0.48167 -0.47225 -0.46299 -0.45670 -0.45146 Alpha occ. eigenvalues -- -0.44010 -0.42823 -0.41814 -0.38024 -0.33978 Alpha occ. eigenvalues -- -0.31272 Alpha virt. eigenvalues -- 0.01944 0.03411 0.03500 0.03541 0.04663 Alpha virt. eigenvalues -- 0.05170 0.05385 0.05708 0.05861 0.07045 Alpha virt. eigenvalues -- 0.07433 0.07836 0.08250 0.09201 0.09608 Alpha virt. eigenvalues -- 0.10247 0.10704 0.11234 0.11684 0.12229 Alpha virt. eigenvalues -- 0.12922 0.13288 0.13395 0.13640 0.14298 Alpha virt. eigenvalues -- 0.14396 0.14805 0.15010 0.15312 0.15571 Alpha virt. eigenvalues -- 0.16346 0.17318 0.17638 0.17711 0.18006 Alpha virt. eigenvalues -- 0.18487 0.18940 0.19580 0.20276 0.20577 Alpha virt. eigenvalues -- 0.21455 0.22025 0.22232 0.22788 0.23156 Alpha virt. eigenvalues -- 0.23674 0.24019 0.24325 0.24759 0.25910 Alpha virt. eigenvalues -- 0.26089 0.26406 0.26587 0.27124 0.27409 Alpha virt. eigenvalues -- 0.28113 0.28598 0.28826 0.29081 0.29262 Alpha virt. eigenvalues -- 0.29612 0.30652 0.31374 0.31878 0.32834 Alpha virt. eigenvalues -- 0.33268 0.33650 0.33811 0.34508 0.34841 Alpha virt. eigenvalues -- 0.35164 0.35449 0.36079 0.36487 0.36795 Alpha virt. eigenvalues -- 0.37431 0.37552 0.38016 0.38093 0.38445 Alpha virt. eigenvalues -- 0.39180 0.39285 0.39554 0.40275 0.40699 Alpha virt. eigenvalues -- 0.41182 0.41271 0.41860 0.42205 0.42742 Alpha virt. eigenvalues -- 0.43111 0.43566 0.43854 0.44303 0.45025 Alpha virt. eigenvalues -- 0.45448 0.45769 0.46001 0.46414 0.46814 Alpha virt. eigenvalues -- 0.47129 0.47479 0.48266 0.48509 0.48792 Alpha virt. eigenvalues -- 0.49838 0.49966 0.50769 0.51139 0.51408 Alpha virt. eigenvalues -- 0.52143 0.52418 0.53115 0.53416 0.54075 Alpha virt. eigenvalues -- 0.54450 0.54827 0.55663 0.55906 0.56357 Alpha virt. eigenvalues -- 0.56825 0.57062 0.57399 0.57948 0.58290 Alpha virt. eigenvalues -- 0.58590 0.60153 0.60775 0.61185 0.61921 Alpha virt. eigenvalues -- 0.62602 0.63228 0.63527 0.63828 0.64635 Alpha virt. eigenvalues -- 0.65176 0.65946 0.66724 0.67443 0.68420 Alpha virt. eigenvalues -- 0.68771 0.69376 0.69778 0.70186 0.71139 Alpha virt. eigenvalues -- 0.72033 0.72194 0.73361 0.73373 0.74343 Alpha virt. eigenvalues -- 0.75100 0.76091 0.76879 0.76957 0.77693 Alpha virt. eigenvalues -- 0.77974 0.78820 0.79424 0.80241 0.80983 Alpha virt. eigenvalues -- 0.81608 0.81913 0.82187 0.82444 0.83116 Alpha virt. eigenvalues -- 0.83579 0.83985 0.84083 0.85011 0.85666 Alpha virt. eigenvalues -- 0.86845 0.87015 0.87253 0.88308 0.88807 Alpha virt. eigenvalues -- 0.89522 0.90318 0.90447 0.91187 0.91780 Alpha virt. eigenvalues -- 0.92183 0.92693 0.93418 0.93752 0.94314 Alpha virt. eigenvalues -- 0.94715 0.95325 0.95454 0.96071 0.96409 Alpha virt. eigenvalues -- 0.96704 0.97192 0.97795 0.98480 0.99637 Alpha virt. eigenvalues -- 1.00256 1.00779 1.01298 1.01797 1.02450 Alpha virt. eigenvalues -- 1.03172 1.03775 1.04100 1.05115 1.05581 Alpha virt. eigenvalues -- 1.05599 1.06419 1.07750 1.08290 1.08999 Alpha virt. eigenvalues -- 1.09345 1.10054 1.10414 1.10773 1.10996 Alpha virt. eigenvalues -- 1.11936 1.12896 1.13274 1.13670 1.14093 Alpha virt. eigenvalues -- 1.15211 1.15301 1.16129 1.16734 1.17318 Alpha virt. eigenvalues -- 1.18346 1.18918 1.19343 1.20756 1.20820 Alpha virt. eigenvalues -- 1.22091 1.22448 1.23795 1.24414 1.24775 Alpha virt. eigenvalues -- 1.25598 1.26506 1.27387 1.27709 1.28294 Alpha virt. eigenvalues -- 1.28975 1.29220 1.30633 1.30889 1.31278 Alpha virt. eigenvalues -- 1.32174 1.32638 1.33199 1.33494 1.34594 Alpha virt. eigenvalues -- 1.35165 1.36204 1.37284 1.37467 1.38712 Alpha virt. eigenvalues -- 1.38816 1.40100 1.40473 1.41285 1.41462 Alpha virt. eigenvalues -- 1.43176 1.43542 1.43794 1.44370 1.44725 Alpha virt. eigenvalues -- 1.46091 1.46189 1.47011 1.48126 1.49272 Alpha virt. eigenvalues -- 1.49461 1.50528 1.51441 1.52557 1.52602 Alpha virt. eigenvalues -- 1.52729 1.53251 1.54638 1.55433 1.55606 Alpha virt. eigenvalues -- 1.56424 1.56953 1.57628 1.58222 1.59038 Alpha virt. eigenvalues -- 1.59362 1.59833 1.60201 1.60747 1.61684 Alpha virt. eigenvalues -- 1.62272 1.63198 1.63279 1.63592 1.64237 Alpha virt. eigenvalues -- 1.64775 1.65586 1.66194 1.67520 1.67698 Alpha virt. eigenvalues -- 1.68097 1.68835 1.69793 1.70580 1.71332 Alpha virt. eigenvalues -- 1.71735 1.72456 1.73685 1.74037 1.74875 Alpha virt. eigenvalues -- 1.75603 1.76227 1.77234 1.77847 1.78423 Alpha virt. eigenvalues -- 1.79175 1.79785 1.80628 1.81048 1.81627 Alpha virt. eigenvalues -- 1.82007 1.82605 1.83423 1.83777 1.85031 Alpha virt. eigenvalues -- 1.85538 1.86490 1.87061 1.88083 1.88984 Alpha virt. eigenvalues -- 1.89160 1.90757 1.91321 1.92999 1.93376 Alpha virt. eigenvalues -- 1.93812 1.94899 1.96586 1.97094 1.97683 Alpha virt. eigenvalues -- 1.98662 2.00617 2.01401 2.01752 2.02299 Alpha virt. eigenvalues -- 2.03619 2.03850 2.05112 2.05901 2.07840 Alpha virt. eigenvalues -- 2.08440 2.09368 2.09884 2.10849 2.11908 Alpha virt. eigenvalues -- 2.12524 2.13439 2.14501 2.15605 2.16075 Alpha virt. eigenvalues -- 2.16331 2.17490 2.17926 2.19437 2.20189 Alpha virt. eigenvalues -- 2.21041 2.22415 2.23101 2.23484 2.23693 Alpha virt. eigenvalues -- 2.26268 2.26634 2.27094 2.28481 2.29667 Alpha virt. eigenvalues -- 2.31317 2.31863 2.32644 2.33007 2.34350 Alpha virt. eigenvalues -- 2.34732 2.36009 2.37135 2.37805 2.38472 Alpha virt. eigenvalues -- 2.40752 2.42593 2.44096 2.44528 2.46467 Alpha virt. eigenvalues -- 2.46803 2.48267 2.48539 2.51103 2.51614 Alpha virt. eigenvalues -- 2.53708 2.54600 2.56679 2.57795 2.59504 Alpha virt. eigenvalues -- 2.61029 2.62105 2.64590 2.66389 2.67734 Alpha virt. eigenvalues -- 2.69765 2.70786 2.71222 2.73309 2.74712 Alpha virt. eigenvalues -- 2.75440 2.76645 2.78733 2.80092 2.81979 Alpha virt. eigenvalues -- 2.82728 2.86067 2.86852 2.87776 2.89572 Alpha virt. eigenvalues -- 2.90794 2.92990 2.93875 2.96490 2.97468 Alpha virt. eigenvalues -- 3.00940 3.02287 3.02479 3.06202 3.08479 Alpha virt. eigenvalues -- 3.09624 3.10849 3.13334 3.14309 3.18489 Alpha virt. eigenvalues -- 3.20339 3.21081 3.22872 3.25062 3.27182 Alpha virt. eigenvalues -- 3.27405 3.28294 3.29582 3.31069 3.32435 Alpha virt. eigenvalues -- 3.34071 3.34739 3.35262 3.36767 3.38318 Alpha virt. eigenvalues -- 3.39246 3.40052 3.41272 3.41766 3.43965 Alpha virt. eigenvalues -- 3.45002 3.45484 3.47481 3.48010 3.48991 Alpha virt. eigenvalues -- 3.49389 3.50018 3.52202 3.52928 3.53770 Alpha virt. eigenvalues -- 3.54152 3.55980 3.56164 3.57521 3.58179 Alpha virt. eigenvalues -- 3.58540 3.60949 3.62624 3.63217 3.64544 Alpha virt. eigenvalues -- 3.66730 3.67775 3.68600 3.68824 3.69757 Alpha virt. eigenvalues -- 3.70547 3.71810 3.72219 3.73602 3.74422 Alpha virt. eigenvalues -- 3.75170 3.77026 3.77832 3.78396 3.79467 Alpha virt. eigenvalues -- 3.80354 3.81597 3.81906 3.82961 3.84262 Alpha virt. eigenvalues -- 3.84875 3.86589 3.88180 3.88923 3.89839 Alpha virt. eigenvalues -- 3.91430 3.93787 3.94192 3.94782 3.96021 Alpha virt. eigenvalues -- 3.97160 3.99322 4.00663 4.00817 4.01986 Alpha virt. eigenvalues -- 4.02689 4.04279 4.04330 4.05574 4.06431 Alpha virt. eigenvalues -- 4.07908 4.09076 4.09648 4.11234 4.12975 Alpha virt. eigenvalues -- 4.13359 4.14948 4.15541 4.15721 4.17369 Alpha virt. eigenvalues -- 4.17825 4.19578 4.20919 4.22847 4.23925 Alpha virt. eigenvalues -- 4.26603 4.27613 4.29126 4.30434 4.31001 Alpha virt. eigenvalues -- 4.32101 4.33684 4.35147 4.35716 4.37488 Alpha virt. eigenvalues -- 4.39239 4.40487 4.40815 4.41480 4.44331 Alpha virt. eigenvalues -- 4.46756 4.48006 4.48221 4.49077 4.50560 Alpha virt. eigenvalues -- 4.51501 4.53152 4.53567 4.54172 4.56136 Alpha virt. eigenvalues -- 4.57271 4.59085 4.60307 4.61272 4.61709 Alpha virt. eigenvalues -- 4.63350 4.64296 4.64657 4.66813 4.67495 Alpha virt. eigenvalues -- 4.68706 4.70081 4.70890 4.72953 4.73476 Alpha virt. eigenvalues -- 4.74050 4.74926 4.77444 4.79122 4.82343 Alpha virt. eigenvalues -- 4.84116 4.85794 4.87154 4.87766 4.88681 Alpha virt. eigenvalues -- 4.89341 4.92243 4.93690 4.95577 4.95777 Alpha virt. eigenvalues -- 4.97068 4.99768 5.00141 5.02496 5.03166 Alpha virt. eigenvalues -- 5.04617 5.05266 5.06616 5.08273 5.10272 Alpha virt. eigenvalues -- 5.11949 5.12811 5.13296 5.13998 5.15603 Alpha virt. eigenvalues -- 5.17789 5.19078 5.20561 5.21679 5.22167 Alpha virt. eigenvalues -- 5.24580 5.25059 5.26465 5.28456 5.29911 Alpha virt. eigenvalues -- 5.31628 5.33484 5.34729 5.36188 5.38944 Alpha virt. eigenvalues -- 5.40537 5.43269 5.43820 5.45677 5.46009 Alpha virt. eigenvalues -- 5.47460 5.48400 5.49275 5.53027 5.53401 Alpha virt. eigenvalues -- 5.55814 5.58587 5.60273 5.61771 5.64186 Alpha virt. eigenvalues -- 5.68541 5.71302 5.75549 5.77907 5.83113 Alpha virt. eigenvalues -- 5.84242 5.86920 5.87939 5.91044 5.93251 Alpha virt. eigenvalues -- 5.93900 5.96304 5.97923 5.98968 6.01505 Alpha virt. eigenvalues -- 6.03693 6.04924 6.06456 6.09718 6.13790 Alpha virt. eigenvalues -- 6.19672 6.21337 6.23807 6.29400 6.32800 Alpha virt. eigenvalues -- 6.36825 6.40971 6.48159 6.49014 6.51883 Alpha virt. eigenvalues -- 6.53404 6.55066 6.56419 6.58773 6.63064 Alpha virt. eigenvalues -- 6.64097 6.64456 6.67742 6.68802 6.69930 Alpha virt. eigenvalues -- 6.71500 6.73235 6.75739 6.77977 6.78167 Alpha virt. eigenvalues -- 6.80631 6.81552 6.87879 6.91490 6.93183 Alpha virt. eigenvalues -- 6.95870 6.96732 6.99355 7.00491 7.04878 Alpha virt. eigenvalues -- 7.06342 7.08388 7.10119 7.12584 7.14337 Alpha virt. eigenvalues -- 7.17894 7.20640 7.22005 7.25302 7.34216 Alpha virt. eigenvalues -- 7.38998 7.46454 7.50985 7.55784 7.57921 Alpha virt. eigenvalues -- 7.64494 7.74191 7.91315 7.94604 7.99213 Alpha virt. eigenvalues -- 8.03739 8.30441 8.43652 14.29588 15.11106 Alpha virt. eigenvalues -- 15.60650 15.76698 17.14959 17.52745 17.76321 Alpha virt. eigenvalues -- 18.02877 19.15479 19.63632 Beta occ. eigenvalues -- -19.34750 -19.32860 -19.31598 -19.29636 -10.37092 Beta occ. eigenvalues -- -10.36934 -10.30244 -10.29113 -10.28421 -10.27990 Beta occ. eigenvalues -- -1.23090 -1.21905 -1.05940 -0.96845 -0.89128 Beta occ. eigenvalues -- -0.86438 -0.79912 -0.77818 -0.71281 -0.64969 Beta occ. eigenvalues -- -0.62739 -0.60017 -0.58977 -0.56488 -0.54987 Beta occ. eigenvalues -- -0.53889 -0.51248 -0.49658 -0.49259 -0.48263 Beta occ. eigenvalues -- -0.47842 -0.46823 -0.45941 -0.44856 -0.44548 Beta occ. eigenvalues -- -0.43519 -0.41689 -0.40698 -0.36443 -0.32150 Beta virt. eigenvalues -- -0.06749 0.02361 0.03488 0.03555 0.04056 Beta virt. eigenvalues -- 0.05131 0.05306 0.05415 0.05742 0.05952 Beta virt. eigenvalues -- 0.07165 0.07479 0.07888 0.08316 0.09269 Beta virt. eigenvalues -- 0.09753 0.10340 0.10816 0.11294 0.11757 Beta virt. eigenvalues -- 0.12425 0.13000 0.13379 0.13564 0.13721 Beta virt. eigenvalues -- 0.14353 0.14459 0.14953 0.15096 0.15395 Beta virt. eigenvalues -- 0.15681 0.16566 0.17464 0.17735 0.17835 Beta virt. eigenvalues -- 0.18121 0.18631 0.19015 0.19709 0.20664 Beta virt. eigenvalues -- 0.20804 0.21534 0.22108 0.22383 0.22963 Beta virt. eigenvalues -- 0.23299 0.23904 0.24384 0.24455 0.24890 Beta virt. eigenvalues -- 0.26098 0.26199 0.26527 0.26775 0.27272 Beta virt. eigenvalues -- 0.27480 0.28288 0.28746 0.29061 0.29260 Beta virt. eigenvalues -- 0.29445 0.29684 0.30804 0.31516 0.32167 Beta virt. eigenvalues -- 0.32911 0.33362 0.33742 0.33925 0.34586 Beta virt. eigenvalues -- 0.34894 0.35256 0.35546 0.36161 0.36613 Beta virt. eigenvalues -- 0.36945 0.37646 0.37704 0.38072 0.38214 Beta virt. eigenvalues -- 0.38629 0.39238 0.39349 0.39807 0.40372 Beta virt. eigenvalues -- 0.40802 0.41247 0.41420 0.41962 0.42283 Beta virt. eigenvalues -- 0.42837 0.43186 0.43620 0.43925 0.44529 Beta virt. eigenvalues -- 0.45140 0.45492 0.45912 0.46104 0.46520 Beta virt. eigenvalues -- 0.46936 0.47415 0.47532 0.48382 0.48566 Beta virt. eigenvalues -- 0.48883 0.49922 0.50124 0.50836 0.51187 Beta virt. eigenvalues -- 0.51477 0.52342 0.52585 0.53204 0.53462 Beta virt. eigenvalues -- 0.54132 0.54652 0.54949 0.55746 0.55981 Beta virt. eigenvalues -- 0.56440 0.56874 0.57122 0.57486 0.58092 Beta virt. eigenvalues -- 0.58356 0.58625 0.60323 0.60845 0.61236 Beta virt. eigenvalues -- 0.61967 0.62674 0.63289 0.63656 0.63924 Beta virt. eigenvalues -- 0.64705 0.65307 0.66043 0.66815 0.67498 Beta virt. eigenvalues -- 0.68458 0.68845 0.69470 0.69866 0.70265 Beta virt. eigenvalues -- 0.71195 0.72110 0.72263 0.73445 0.73503 Beta virt. eigenvalues -- 0.74479 0.75215 0.76209 0.76997 0.77087 Beta virt. eigenvalues -- 0.77787 0.78079 0.78897 0.79553 0.80289 Beta virt. eigenvalues -- 0.81072 0.81723 0.81949 0.82246 0.82494 Beta virt. eigenvalues -- 0.83168 0.83674 0.84073 0.84157 0.85097 Beta virt. eigenvalues -- 0.85769 0.86927 0.87147 0.87331 0.88382 Beta virt. eigenvalues -- 0.88880 0.89665 0.90374 0.90580 0.91270 Beta virt. eigenvalues -- 0.91856 0.92234 0.92800 0.93472 0.93866 Beta virt. eigenvalues -- 0.94498 0.94801 0.95422 0.95499 0.96154 Beta virt. eigenvalues -- 0.96465 0.96774 0.97278 0.97887 0.98560 Beta virt. eigenvalues -- 0.99755 1.00398 1.00840 1.01390 1.01973 Beta virt. eigenvalues -- 1.02549 1.03319 1.03863 1.04202 1.05193 Beta virt. eigenvalues -- 1.05631 1.05714 1.06538 1.07845 1.08382 Beta virt. eigenvalues -- 1.09053 1.09483 1.10115 1.10535 1.10817 Beta virt. eigenvalues -- 1.11161 1.12007 1.12990 1.13369 1.13754 Beta virt. eigenvalues -- 1.14184 1.15263 1.15380 1.16178 1.16786 Beta virt. eigenvalues -- 1.17413 1.18431 1.18983 1.19417 1.20822 Beta virt. eigenvalues -- 1.20863 1.22198 1.22526 1.23887 1.24520 Beta virt. eigenvalues -- 1.24843 1.25672 1.26604 1.27431 1.27823 Beta virt. eigenvalues -- 1.28351 1.29081 1.29305 1.30682 1.30971 Beta virt. eigenvalues -- 1.31329 1.32249 1.32718 1.33319 1.33553 Beta virt. eigenvalues -- 1.34673 1.35224 1.36293 1.37456 1.37534 Beta virt. eigenvalues -- 1.38803 1.38850 1.40216 1.40595 1.41318 Beta virt. eigenvalues -- 1.41580 1.43248 1.43634 1.43881 1.44435 Beta virt. eigenvalues -- 1.44843 1.46165 1.46257 1.47134 1.48275 Beta virt. eigenvalues -- 1.49324 1.49564 1.50722 1.51557 1.52649 Beta virt. eigenvalues -- 1.52698 1.52860 1.53317 1.54723 1.55510 Beta virt. eigenvalues -- 1.55672 1.56536 1.57032 1.57686 1.58325 Beta virt. eigenvalues -- 1.59122 1.59478 1.59957 1.60363 1.60870 Beta virt. eigenvalues -- 1.61745 1.62393 1.63294 1.63362 1.63807 Beta virt. eigenvalues -- 1.64409 1.64932 1.65666 1.66303 1.67601 Beta virt. eigenvalues -- 1.67788 1.68189 1.68949 1.69907 1.70689 Beta virt. eigenvalues -- 1.71444 1.71871 1.72604 1.73812 1.74186 Beta virt. eigenvalues -- 1.75081 1.75699 1.76331 1.77444 1.78017 Beta virt. eigenvalues -- 1.78569 1.79251 1.79948 1.80767 1.81173 Beta virt. eigenvalues -- 1.81889 1.82260 1.82780 1.83512 1.83936 Beta virt. eigenvalues -- 1.85226 1.85627 1.86609 1.87263 1.88253 Beta virt. eigenvalues -- 1.89106 1.89321 1.90919 1.91466 1.93099 Beta virt. eigenvalues -- 1.93496 1.94024 1.95031 1.96790 1.97191 Beta virt. eigenvalues -- 1.97900 1.98794 2.00796 2.01467 2.01963 Beta virt. eigenvalues -- 2.02486 2.03772 2.03982 2.05230 2.06061 Beta virt. eigenvalues -- 2.07933 2.08625 2.09537 2.10093 2.11011 Beta virt. eigenvalues -- 2.11989 2.12776 2.13616 2.14606 2.15664 Beta virt. eigenvalues -- 2.16279 2.16461 2.17662 2.18131 2.19591 Beta virt. eigenvalues -- 2.20294 2.21224 2.22558 2.23356 2.23711 Beta virt. eigenvalues -- 2.23831 2.26404 2.26913 2.27375 2.28683 Beta virt. eigenvalues -- 2.29934 2.31494 2.32111 2.32889 2.33118 Beta virt. eigenvalues -- 2.34494 2.35031 2.36156 2.37495 2.38063 Beta virt. eigenvalues -- 2.38764 2.41068 2.42868 2.44444 2.44712 Beta virt. eigenvalues -- 2.46666 2.46974 2.48482 2.48688 2.51353 Beta virt. eigenvalues -- 2.51859 2.53957 2.54889 2.56959 2.58015 Beta virt. eigenvalues -- 2.59793 2.61243 2.62521 2.64806 2.66578 Beta virt. eigenvalues -- 2.67958 2.69984 2.71090 2.71362 2.73630 Beta virt. eigenvalues -- 2.74968 2.75677 2.77073 2.79104 2.80270 Beta virt. eigenvalues -- 2.82318 2.83038 2.86269 2.87060 2.87994 Beta virt. eigenvalues -- 2.89940 2.91112 2.93235 2.94264 2.96698 Beta virt. eigenvalues -- 2.97719 3.01160 3.02555 3.02712 3.06555 Beta virt. eigenvalues -- 3.08854 3.09966 3.11028 3.13751 3.14458 Beta virt. eigenvalues -- 3.18732 3.20673 3.21448 3.23056 3.25290 Beta virt. eigenvalues -- 3.27462 3.27603 3.28473 3.29919 3.31301 Beta virt. eigenvalues -- 3.32702 3.34361 3.35025 3.35478 3.37000 Beta virt. eigenvalues -- 3.38664 3.39685 3.40322 3.41479 3.42031 Beta virt. eigenvalues -- 3.44126 3.45233 3.45611 3.47582 3.48192 Beta virt. eigenvalues -- 3.49241 3.49599 3.50161 3.52354 3.53305 Beta virt. eigenvalues -- 3.54002 3.54348 3.56105 3.56337 3.57683 Beta virt. eigenvalues -- 3.58497 3.58757 3.61086 3.62888 3.63405 Beta virt. eigenvalues -- 3.64661 3.67133 3.67936 3.68778 3.68960 Beta virt. eigenvalues -- 3.70035 3.70682 3.71913 3.72341 3.73776 Beta virt. eigenvalues -- 3.74791 3.75447 3.77159 3.77957 3.78514 Beta virt. eigenvalues -- 3.79810 3.80506 3.81817 3.82083 3.83175 Beta virt. eigenvalues -- 3.84565 3.85091 3.86818 3.88560 3.89266 Beta virt. eigenvalues -- 3.90022 3.91695 3.94157 3.94278 3.95180 Beta virt. eigenvalues -- 3.96141 3.97351 3.99573 4.00833 4.01123 Beta virt. eigenvalues -- 4.02318 4.02836 4.04411 4.04588 4.05681 Beta virt. eigenvalues -- 4.06743 4.08082 4.09345 4.09848 4.11374 Beta virt. eigenvalues -- 4.13074 4.13530 4.15215 4.15739 4.16105 Beta virt. eigenvalues -- 4.17523 4.18006 4.19884 4.21371 4.23072 Beta virt. eigenvalues -- 4.24159 4.26806 4.28039 4.29332 4.30634 Beta virt. eigenvalues -- 4.31252 4.32218 4.34144 4.35339 4.36028 Beta virt. eigenvalues -- 4.37771 4.39461 4.40902 4.41091 4.41769 Beta virt. eigenvalues -- 4.44502 4.47023 4.48229 4.48400 4.49378 Beta virt. eigenvalues -- 4.50781 4.51901 4.53329 4.53753 4.54363 Beta virt. eigenvalues -- 4.56311 4.57443 4.59184 4.60449 4.61482 Beta virt. eigenvalues -- 4.61843 4.63540 4.64443 4.64866 4.66934 Beta virt. eigenvalues -- 4.67643 4.68801 4.70303 4.70979 4.73212 Beta virt. eigenvalues -- 4.73714 4.74227 4.75100 4.77518 4.79294 Beta virt. eigenvalues -- 4.82619 4.84265 4.85998 4.87317 4.87853 Beta virt. eigenvalues -- 4.88878 4.89588 4.92424 4.93820 4.95751 Beta virt. eigenvalues -- 4.95890 4.97285 4.99969 5.00229 5.02688 Beta virt. eigenvalues -- 5.03248 5.04776 5.05463 5.06778 5.08413 Beta virt. eigenvalues -- 5.10417 5.12159 5.12942 5.13411 5.14087 Beta virt. eigenvalues -- 5.15740 5.17896 5.19253 5.20659 5.21773 Beta virt. eigenvalues -- 5.22275 5.24691 5.25193 5.26586 5.28605 Beta virt. eigenvalues -- 5.30062 5.31747 5.33644 5.34904 5.36253 Beta virt. eigenvalues -- 5.39117 5.40740 5.43357 5.43958 5.45850 Beta virt. eigenvalues -- 5.46107 5.47662 5.48529 5.49439 5.53310 Beta virt. eigenvalues -- 5.53536 5.55908 5.58721 5.60475 5.62103 Beta virt. eigenvalues -- 5.64429 5.69100 5.71478 5.75753 5.78393 Beta virt. eigenvalues -- 5.83345 5.84361 5.87094 5.88200 5.91523 Beta virt. eigenvalues -- 5.93297 5.93983 5.96499 5.97978 5.99163 Beta virt. eigenvalues -- 6.01614 6.03848 6.05184 6.06607 6.09911 Beta virt. eigenvalues -- 6.14100 6.20189 6.22214 6.24382 6.29707 Beta virt. eigenvalues -- 6.33423 6.37280 6.41451 6.48719 6.49377 Beta virt. eigenvalues -- 6.52763 6.53664 6.55372 6.56700 6.58899 Beta virt. eigenvalues -- 6.63694 6.64727 6.64914 6.67937 6.69233 Beta virt. eigenvalues -- 6.70490 6.72546 6.73552 6.76517 6.78347 Beta virt. eigenvalues -- 6.79545 6.80982 6.81970 6.88303 6.92273 Beta virt. eigenvalues -- 6.93709 6.97087 6.97207 7.00093 7.01290 Beta virt. eigenvalues -- 7.06003 7.07167 7.09571 7.11655 7.13120 Beta virt. eigenvalues -- 7.15084 7.19134 7.21442 7.23000 7.26089 Beta virt. eigenvalues -- 7.35597 7.39844 7.47165 7.51735 7.56904 Beta virt. eigenvalues -- 7.58531 7.65113 7.75726 7.91793 7.95456 Beta virt. eigenvalues -- 8.00341 8.04628 8.30820 8.44135 14.30898 Beta virt. eigenvalues -- 15.11466 15.60906 15.76949 17.15092 17.52897 Beta virt. eigenvalues -- 17.76405 18.03125 19.15816 19.63761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.192882 0.425348 0.402882 0.532800 -0.682792 -0.129438 2 H 0.425348 0.397990 -0.019430 0.019159 -0.006698 -0.042363 3 H 0.402882 -0.019430 0.385485 -0.005568 -0.047313 -0.029831 4 H 0.532800 0.019159 -0.005568 0.384448 -0.079461 -0.022122 5 C -0.682792 -0.006698 -0.047313 -0.079461 6.800805 -0.147596 6 C -0.129438 -0.042363 -0.029831 -0.022122 -0.147596 6.878922 7 H -0.102607 -0.024993 -0.013086 -0.007973 -0.111336 -0.254326 8 C 0.009833 0.008922 -0.000567 0.003552 -0.018048 -0.069513 9 H 0.004161 0.000500 0.002528 -0.000652 -0.033913 -0.129045 10 H 0.009857 -0.000532 -0.000450 0.000617 -0.078861 0.003338 11 C -0.003908 0.000406 -0.000177 0.000774 -0.016206 -0.012214 12 H -0.000690 0.000135 -0.000286 0.000163 0.005339 -0.036220 13 H 0.000277 0.000022 0.000223 -0.000041 -0.000013 0.005303 14 H -0.001402 0.000071 -0.000286 0.000022 0.001556 -0.011402 15 C -0.170543 -0.026504 0.011387 -0.032307 -0.585083 -0.234086 16 H 0.021830 0.003816 0.002507 -0.000436 -0.025238 -0.113514 17 H -0.035240 -0.008259 -0.003171 -0.001609 -0.024997 0.004069 18 H -0.069195 -0.007687 -0.000626 -0.014392 -0.129345 0.028245 19 O 0.101177 -0.004475 0.009233 0.000880 -0.597962 0.167023 20 O -0.044657 -0.007502 -0.002659 -0.002687 -0.020621 -0.207090 21 O 0.062783 -0.005537 0.009601 0.005863 -0.007390 -0.662457 22 O 0.007451 0.010297 -0.004611 0.000309 -0.015580 -0.174935 23 H 0.000594 0.001672 -0.000178 -0.000205 -0.003810 0.016783 7 8 9 10 11 12 1 C -0.102607 0.009833 0.004161 0.009857 -0.003908 -0.000690 2 H -0.024993 0.008922 0.000500 -0.000532 0.000406 0.000135 3 H -0.013086 -0.000567 0.002528 -0.000450 -0.000177 -0.000286 4 H -0.007973 0.003552 -0.000652 0.000617 0.000774 0.000163 5 C -0.111336 -0.018048 -0.033913 -0.078861 -0.016206 0.005339 6 C -0.254326 -0.069513 -0.129045 0.003338 -0.012214 -0.036220 7 H 0.898629 -0.180841 -0.058700 0.042782 -0.044120 -0.002763 8 C -0.180841 6.073763 0.383384 0.377437 -0.174585 0.008305 9 H -0.058700 0.383384 0.623235 -0.052978 -0.134498 0.003428 10 H 0.042782 0.377437 -0.052978 0.486207 -0.101369 -0.002777 11 C -0.044120 -0.174585 -0.134498 -0.101369 6.458313 0.364275 12 H -0.002763 0.008305 0.003428 -0.002777 0.364275 0.331722 13 H 0.000143 -0.052518 -0.009344 -0.007442 0.461833 -0.001693 14 H -0.018324 -0.006871 -0.012029 -0.009733 0.427694 0.008226 15 C 0.088801 0.004224 0.000635 0.005776 -0.004282 0.000008 16 H 0.002380 0.010140 0.007189 -0.006807 0.003905 0.000097 17 H 0.007150 0.002091 -0.005420 0.004471 -0.000045 0.000172 18 H 0.007069 -0.001862 -0.006321 0.000935 -0.000411 0.000091 19 O -0.016522 0.036546 0.005083 0.008531 0.007650 -0.000287 20 O 0.091424 0.028595 0.039078 0.000093 0.010994 0.000940 21 O 0.129073 -0.038861 0.015995 0.006050 0.033769 0.012723 22 O 0.003216 0.002270 0.010298 0.016731 -0.043276 0.005251 23 H -0.011733 0.008995 0.001750 -0.002289 0.004123 -0.000305 13 14 15 16 17 18 1 C 0.000277 -0.001402 -0.170543 0.021830 -0.035240 -0.069195 2 H 0.000022 0.000071 -0.026504 0.003816 -0.008259 -0.007687 3 H 0.000223 -0.000286 0.011387 0.002507 -0.003171 -0.000626 4 H -0.000041 0.000022 -0.032307 -0.000436 -0.001609 -0.014392 5 C -0.000013 0.001556 -0.585083 -0.025238 -0.024997 -0.129345 6 C 0.005303 -0.011402 -0.234086 -0.113514 0.004069 0.028245 7 H 0.000143 -0.018324 0.088801 0.002380 0.007150 0.007069 8 C -0.052518 -0.006871 0.004224 0.010140 0.002091 -0.001862 9 H -0.009344 -0.012029 0.000635 0.007189 -0.005420 -0.006321 10 H -0.007442 -0.009733 0.005776 -0.006807 0.004471 0.000935 11 C 0.461833 0.427694 -0.004282 0.003905 -0.000045 -0.000411 12 H -0.001693 0.008226 0.000008 0.000097 0.000172 0.000091 13 H 0.357804 -0.003036 0.001957 0.000702 -0.000002 0.000002 14 H -0.003036 0.361262 0.001106 0.000507 0.000041 -0.000173 15 C 0.001957 0.001106 6.917340 0.405126 0.385165 0.516396 16 H 0.000702 0.000507 0.405126 0.488247 -0.039143 -0.040281 17 H -0.000002 0.000041 0.385165 -0.039143 0.387219 0.007867 18 H 0.000002 -0.000173 0.516396 -0.040281 0.007867 0.487459 19 O 0.000257 0.002051 0.019998 0.015465 0.001592 -0.000899 20 O 0.001254 0.008097 0.000492 -0.001299 -0.000105 0.001180 21 O -0.005257 -0.005563 0.000330 0.003044 -0.005308 -0.001835 22 O -0.001003 -0.004361 0.013921 0.002983 0.010375 0.000461 23 H -0.000267 0.000779 -0.002318 -0.000294 -0.000350 -0.000054 19 20 21 22 23 1 C 0.101177 -0.044657 0.062783 0.007451 0.000594 2 H -0.004475 -0.007502 -0.005537 0.010297 0.001672 3 H 0.009233 -0.002659 0.009601 -0.004611 -0.000178 4 H 0.000880 -0.002687 0.005863 0.000309 -0.000205 5 C -0.597962 -0.020621 -0.007390 -0.015580 -0.003810 6 C 0.167023 -0.207090 -0.662457 -0.174935 0.016783 7 H -0.016522 0.091424 0.129073 0.003216 -0.011733 8 C 0.036546 0.028595 -0.038861 0.002270 0.008995 9 H 0.005083 0.039078 0.015995 0.010298 0.001750 10 H 0.008531 0.000093 0.006050 0.016731 -0.002289 11 C 0.007650 0.010994 0.033769 -0.043276 0.004123 12 H -0.000287 0.000940 0.012723 0.005251 -0.000305 13 H 0.000257 0.001254 -0.005257 -0.001003 -0.000267 14 H 0.002051 0.008097 -0.005563 -0.004361 0.000779 15 C 0.019998 0.000492 0.000330 0.013921 -0.002318 16 H 0.015465 -0.001299 0.003044 0.002983 -0.000294 17 H 0.001592 -0.000105 -0.005308 0.010375 -0.000350 18 H -0.000899 0.001180 -0.001835 0.000461 -0.000054 19 O 9.040579 -0.181847 0.011928 -0.000594 0.000252 20 O -0.181847 8.849315 0.000993 -0.001793 -0.000740 21 O 0.011928 0.000993 9.335670 -0.155298 0.055139 22 O -0.000594 -0.001793 -0.155298 8.497452 0.129571 23 H 0.000252 -0.000740 0.055139 0.129571 0.650479 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006386 -0.002761 0.001144 0.002427 0.016813 -0.016903 2 H -0.002761 -0.000642 -0.000210 0.000032 0.002544 -0.000439 3 H 0.001144 -0.000210 0.003225 0.000171 -0.000995 -0.004870 4 H 0.002427 0.000032 0.000171 0.002513 -0.005728 -0.002866 5 C 0.016813 0.002544 -0.000995 -0.005728 0.036468 -0.014028 6 C -0.016903 -0.000439 -0.004870 -0.002866 -0.014028 0.625778 7 H -0.003946 0.000234 -0.000404 -0.000121 -0.003905 0.038540 8 C 0.000093 0.000038 -0.000093 0.000169 0.010002 0.000912 9 H 0.000884 -0.000082 0.000093 0.000129 -0.001016 -0.023454 10 H 0.000258 0.000029 0.000047 -0.000002 -0.002169 -0.002907 11 C 0.000454 -0.000120 0.000164 0.000090 -0.001556 0.005128 12 H 0.000072 -0.000063 0.000047 0.000019 0.000152 -0.008230 13 H 0.000034 0.000001 -0.000001 0.000009 -0.000325 0.002889 14 H 0.000031 -0.000069 0.000006 0.000019 0.001328 -0.010997 15 C 0.002319 -0.001519 0.001506 0.001342 -0.027051 0.007767 16 H 0.000380 -0.000052 0.000050 0.000398 0.000341 0.000071 17 H -0.000094 -0.000055 0.000076 -0.000357 -0.000038 -0.000166 18 H -0.000403 0.000345 -0.000199 -0.000336 0.001874 -0.001225 19 O -0.006874 -0.000826 0.000975 0.000371 -0.002522 0.010092 20 O 0.007896 0.000783 0.000913 0.000435 0.017298 -0.100856 21 O 0.001707 0.000496 -0.001343 0.000469 0.000752 -0.000879 22 O 0.000042 0.001043 -0.000322 -0.000226 -0.002107 0.008929 23 H -0.000195 0.000087 -0.000091 -0.000038 0.000484 0.000814 7 8 9 10 11 12 1 C -0.003946 0.000093 0.000884 0.000258 0.000454 0.000072 2 H 0.000234 0.000038 -0.000082 0.000029 -0.000120 -0.000063 3 H -0.000404 -0.000093 0.000093 0.000047 0.000164 0.000047 4 H -0.000121 0.000169 0.000129 -0.000002 0.000090 0.000019 5 C -0.003905 0.010002 -0.001016 -0.002169 -0.001556 0.000152 6 C 0.038540 0.000912 -0.023454 -0.002907 0.005128 -0.008230 7 H -0.072614 -0.007741 0.001670 -0.000238 0.001357 0.001296 8 C -0.007741 -0.021574 -0.016925 0.003656 -0.001004 -0.001236 9 H 0.001670 -0.016925 0.027795 0.001590 -0.005285 0.002344 10 H -0.000238 0.003656 0.001590 0.010085 -0.000187 0.000406 11 C 0.001357 -0.001004 -0.005285 -0.000187 0.017715 -0.002679 12 H 0.001296 -0.001236 0.002344 0.000406 -0.002679 0.001897 13 H -0.000345 -0.000997 -0.001869 0.000147 0.002165 -0.000551 14 H -0.000792 0.000191 0.001919 0.000089 -0.000901 0.001549 15 C -0.005291 -0.004646 0.001554 -0.000073 0.000997 0.000671 16 H -0.001460 0.001066 -0.000658 -0.000686 0.000017 0.000053 17 H 0.000662 0.000203 -0.000248 0.000998 -0.000170 -0.000022 18 H -0.000696 0.000488 -0.000268 -0.000096 0.000003 0.000011 19 O 0.005423 -0.000146 -0.005220 -0.000140 -0.000140 -0.000305 20 O -0.048002 -0.000825 0.009605 0.000600 0.001815 0.001360 21 O -0.006499 -0.009959 0.001421 0.003166 -0.000607 0.006295 22 O -0.007009 0.007987 0.000022 -0.003241 -0.001135 -0.003244 23 H 0.000097 0.000084 -0.000136 -0.000175 -0.000265 -0.000601 13 14 15 16 17 18 1 C 0.000034 0.000031 0.002319 0.000380 -0.000094 -0.000403 2 H 0.000001 -0.000069 -0.001519 -0.000052 -0.000055 0.000345 3 H -0.000001 0.000006 0.001506 0.000050 0.000076 -0.000199 4 H 0.000009 0.000019 0.001342 0.000398 -0.000357 -0.000336 5 C -0.000325 0.001328 -0.027051 0.000341 -0.000038 0.001874 6 C 0.002889 -0.010997 0.007767 0.000071 -0.000166 -0.001225 7 H -0.000345 -0.000792 -0.005291 -0.001460 0.000662 -0.000696 8 C -0.000997 0.000191 -0.004646 0.001066 0.000203 0.000488 9 H -0.001869 0.001919 0.001554 -0.000658 -0.000248 -0.000268 10 H 0.000147 0.000089 -0.000073 -0.000686 0.000998 -0.000096 11 C 0.002165 -0.000901 0.000997 0.000017 -0.000170 0.000003 12 H -0.000551 0.001549 0.000671 0.000053 -0.000022 0.000011 13 H 0.000373 -0.000329 -0.000045 0.000000 -0.000011 -0.000010 14 H -0.000329 0.002225 -0.000047 -0.000066 -0.000044 0.000016 15 C -0.000045 -0.000047 0.030902 -0.002115 -0.002078 0.004134 16 H 0.000000 -0.000066 -0.002115 0.000027 0.000891 -0.000557 17 H -0.000011 -0.000044 -0.002078 0.000891 0.001281 0.000043 18 H -0.000010 0.000016 0.004134 -0.000557 0.000043 0.000543 19 O 0.000085 -0.000813 0.006355 0.000141 -0.000108 0.000547 20 O -0.000140 0.003031 0.007593 0.001203 -0.000488 -0.000341 21 O -0.000332 0.002969 -0.003102 -0.000121 -0.000619 0.000415 22 O 0.000045 -0.001002 -0.001265 -0.000022 0.000042 -0.000032 23 H 0.000061 -0.000166 -0.000199 0.000008 0.000015 -0.000004 19 20 21 22 23 1 C -0.006874 0.007896 0.001707 0.000042 -0.000195 2 H -0.000826 0.000783 0.000496 0.001043 0.000087 3 H 0.000975 0.000913 -0.001343 -0.000322 -0.000091 4 H 0.000371 0.000435 0.000469 -0.000226 -0.000038 5 C -0.002522 0.017298 0.000752 -0.002107 0.000484 6 C 0.010092 -0.100856 -0.000879 0.008929 0.000814 7 H 0.005423 -0.048002 -0.006499 -0.007009 0.000097 8 C -0.000146 -0.000825 -0.009959 0.007987 0.000084 9 H -0.005220 0.009605 0.001421 0.000022 -0.000136 10 H -0.000140 0.000600 0.003166 -0.003241 -0.000175 11 C -0.000140 0.001815 -0.000607 -0.001135 -0.000265 12 H -0.000305 0.001360 0.006295 -0.003244 -0.000601 13 H 0.000085 -0.000140 -0.000332 0.000045 0.000061 14 H -0.000813 0.003031 0.002969 -0.001002 -0.000166 15 C 0.006355 0.007593 -0.003102 -0.001265 -0.000199 16 H 0.000141 0.001203 -0.000121 -0.000022 0.000008 17 H -0.000108 -0.000488 -0.000619 0.000042 0.000015 18 H 0.000547 -0.000341 0.000415 -0.000032 -0.000004 19 O 0.080453 -0.039884 -0.001763 0.000614 0.000002 20 O -0.039884 0.541861 0.000908 -0.002549 -0.000263 21 O -0.001763 0.000908 0.078992 -0.044273 -0.011769 22 O 0.000614 -0.002549 -0.044273 0.150356 0.015127 23 H 0.000002 -0.000263 -0.011769 0.015127 -0.009230 Mulliken charges and spin densities: 1 2 1 C -1.531404 -0.003009 2 H 0.285641 -0.001206 3 H 0.304393 -0.000114 4 H 0.218865 -0.001080 5 C 1.824565 0.026616 6 C 1.172468 0.513099 7 H 0.576659 -0.109781 8 C -0.414390 -0.040258 9 H 0.345635 -0.006135 10 H 0.300412 0.011158 11 C -1.238645 0.015855 12 H 0.304147 -0.000756 13 H 0.250839 0.000855 14 H 0.261769 -0.001851 15 C -1.317539 0.017708 16 H 0.259072 -0.001089 17 H 0.313439 -0.000285 18 H 0.223377 0.004249 19 O -0.625662 0.046320 20 O -0.561454 0.401954 21 O -0.795455 0.016322 22 O -0.309136 0.117779 23 H 0.152407 -0.006352 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.722506 -0.005409 5 C 1.824565 0.026616 6 C 1.172468 0.513099 8 C 0.231657 -0.035236 11 C -0.421891 0.014102 15 C -0.521652 0.020584 19 O -0.625662 0.046320 20 O 0.015204 0.292174 21 O -0.795455 0.016322 22 O -0.156730 0.111427 APT charges: 1 1 C -2.418256 2 H 0.536967 3 H 0.526943 4 H 0.880522 5 C 1.381909 6 C 0.400497 7 H 0.662098 8 C -0.594695 9 H 0.513294 10 H 0.645454 11 C -2.515546 12 H 0.574378 13 H 0.970225 14 H 0.506531 15 C -2.402036 16 H 0.512146 17 H 0.524844 18 H 0.785208 19 O -0.332069 20 O -0.561446 21 O -0.520104 22 O -0.848548 23 H 0.771686 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.473824 5 C 1.381909 6 C 0.400497 8 C 0.564053 11 C -0.464412 15 C -0.579839 19 O -0.332069 20 O 0.100652 21 O -0.520104 22 O -0.076862 Electronic spatial extent (au): = 1534.2331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2134 Y= 2.5103 Z= 0.9733 Tot= 3.4854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1018 YY= -62.9851 ZZ= -60.6373 XY= -2.8827 XZ= -3.6419 YZ= -3.6133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8063 YY= -2.0771 ZZ= 0.2708 XY= -2.8827 XZ= -3.6419 YZ= -3.6133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8691 YYY= 17.2860 ZZZ= -4.0866 XYY= 17.8804 XXY= 18.5878 XXZ= -4.9535 XZZ= 3.7333 YZZ= 3.8073 YYZ= -4.4126 XYZ= -5.3714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.9524 YYYY= -556.9314 ZZZZ= -363.7996 XXXY= 48.9461 XXXZ= -22.0480 YYYX= 48.1207 YYYZ= -21.7016 ZZZX= -4.1810 ZZZY= -4.1634 XXYY= -242.4465 XXZZ= -224.1697 YYZZ= -151.5918 XXYZ= -21.5861 YYXZ= -19.6229 ZZXY= 11.0722 N-N= 6.147574081894D+02 E-N=-2.487219106123D+03 KE= 5.336482881200D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.645 18.389 116.822 2.190 8.137 106.110 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00194 -2.17545 -0.77625 -0.72565 2 H(1) -0.00018 -0.81921 -0.29231 -0.27326 3 H(1) -0.00014 -0.62038 -0.22137 -0.20694 4 H(1) -0.00011 -0.50876 -0.18154 -0.16970 5 C(13) -0.01518 -17.06034 -6.08755 -5.69072 6 C(13) 0.04581 51.50289 18.37751 17.17952 7 H(1) -0.02369 -105.88000 -37.78062 -35.31777 8 C(13) -0.01139 -12.80141 -4.56786 -4.27009 9 H(1) 0.00137 6.13214 2.18810 2.04546 10 H(1) 0.01174 52.48501 18.72796 17.50712 11 C(13) 0.00809 9.09390 3.24493 3.03340 12 H(1) -0.00023 -1.03551 -0.36949 -0.34541 13 H(1) -0.00004 -0.15790 -0.05634 -0.05267 14 H(1) -0.00018 -0.78809 -0.28121 -0.26288 15 C(13) 0.00528 5.93039 2.11611 1.97817 16 H(1) -0.00024 -1.06826 -0.38118 -0.35633 17 H(1) 0.00056 2.51330 0.89681 0.83835 18 H(1) 0.00272 12.13610 4.33046 4.04817 19 O(17) 0.03811 -23.10234 -8.24349 -7.70611 20 O(17) 0.01938 -11.75020 -4.19276 -3.91944 21 O(17) 0.12215 -74.04783 -26.42211 -24.69970 22 O(17) 0.00868 -5.26294 -1.87795 -1.75553 23 H(1) -0.00188 -8.41511 -3.00272 -2.80698 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001087 0.001327 -0.002414 2 Atom -0.000289 0.003860 -0.003571 3 Atom -0.000150 0.002806 -0.002656 4 Atom 0.001992 0.000885 -0.002877 5 Atom 0.059999 -0.028564 -0.031435 6 Atom -0.301005 0.054564 0.246441 7 Atom 0.029957 0.017148 -0.047104 8 Atom -0.001480 0.000282 0.001198 9 Atom -0.003695 0.000233 0.003462 10 Atom -0.000976 -0.003773 0.004749 11 Atom 0.013974 -0.005651 -0.008322 12 Atom 0.006067 -0.001982 -0.004084 13 Atom 0.001991 -0.000700 -0.001291 14 Atom 0.003323 0.000601 -0.003924 15 Atom -0.005156 -0.009329 0.014485 16 Atom -0.002198 -0.003766 0.005964 17 Atom -0.002151 0.000409 0.001742 18 Atom 0.001502 -0.002169 0.000667 19 Atom 0.299328 -0.127064 -0.172263 20 Atom 1.546640 -0.719214 -0.827426 21 Atom 0.436395 -0.170004 -0.266391 22 Atom -0.289111 0.266208 0.022903 23 Atom -0.006360 0.001374 0.004985 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004991 0.002891 -0.001885 2 Atom -0.003781 0.000792 -0.001062 3 Atom -0.003776 0.003933 -0.003761 4 Atom -0.003744 0.000366 0.000115 5 Atom 0.034549 -0.024672 -0.002751 6 Atom -0.018014 -0.017385 0.443064 7 Atom 0.108125 0.048088 0.057984 8 Atom 0.000538 0.007094 0.006017 9 Atom -0.001992 0.003751 -0.007013 10 Atom 0.000265 0.006446 -0.000392 11 Atom -0.009820 -0.003481 0.000871 12 Atom -0.001589 -0.000086 -0.000257 13 Atom -0.002620 0.001926 -0.001166 14 Atom -0.005114 -0.000344 0.001420 15 Atom -0.000591 -0.012425 0.003701 16 Atom 0.000129 -0.002285 -0.000030 17 Atom -0.000766 -0.002043 0.005686 18 Atom -0.001396 -0.002425 0.002064 19 Atom -0.126981 0.163505 -0.053669 20 Atom 0.648352 0.418834 0.125572 21 Atom -0.249063 -0.146881 -0.147802 22 Atom 0.204949 0.112309 0.385921 23 Atom 0.015879 -0.013090 -0.007736 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -0.591 -0.211 -0.197 0.6806 0.3886 -0.6211 1 C(13) Bbb -0.0030 -0.398 -0.142 -0.133 0.2832 0.6423 0.7122 Bcc 0.0074 0.988 0.353 0.330 0.6757 -0.6606 0.3271 Baa -0.0038 -2.008 -0.716 -0.670 -0.1631 0.0564 0.9850 2 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.8465 0.5208 0.1104 Bcc 0.0063 3.348 1.195 1.117 -0.5067 0.8518 -0.1327 Baa -0.0057 -3.019 -1.077 -1.007 -0.5019 0.1543 0.8510 3 H(1) Bbb -0.0024 -1.281 -0.457 -0.427 0.6741 0.6863 0.2732 Bcc 0.0081 4.299 1.534 1.434 -0.5419 0.7108 -0.4485 Baa -0.0030 -1.620 -0.578 -0.540 -0.2959 -0.3091 0.9038 4 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 0.5819 0.6920 0.4272 Bcc 0.0052 2.789 0.995 0.930 0.7575 -0.6523 0.0249 Baa -0.0442 -5.937 -2.118 -1.980 -0.3769 0.7307 -0.5692 5 C(13) Bbb -0.0331 -4.435 -1.583 -1.479 -0.0160 0.6093 0.7928 Bcc 0.0773 10.372 3.701 3.460 0.9261 0.3079 -0.2179 Baa -0.3054 -40.984 -14.624 -13.671 0.6397 0.6091 -0.4689 6 C(13) Bbb -0.2991 -40.136 -14.322 -13.388 0.7681 -0.4848 0.4182 Bcc 0.6045 81.120 28.946 27.059 -0.0274 0.6277 0.7780 Baa -0.0897 -47.839 -17.070 -15.957 -0.4842 0.7419 -0.4637 7 H(1) Bbb -0.0694 -37.011 -13.207 -12.346 -0.5566 0.1477 0.8175 Bcc 0.1590 84.850 30.277 28.303 0.6751 0.6540 0.3414 Baa -0.0089 -1.194 -0.426 -0.398 -0.6160 -0.4063 0.6749 8 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 -0.6247 0.7739 -0.1043 Bcc 0.0099 1.323 0.472 0.441 0.4800 0.4858 0.7305 Baa -0.0059 -3.158 -1.127 -1.053 -0.5838 0.5209 0.6228 9 H(1) Bbb -0.0044 -2.334 -0.833 -0.779 0.7596 0.6213 0.1924 Bcc 0.0103 5.492 1.960 1.832 0.2867 -0.5854 0.7584 Baa -0.0053 -2.823 -1.007 -0.942 0.8039 -0.2761 -0.5268 10 H(1) Bbb -0.0037 -1.948 -0.695 -0.650 0.2392 0.9610 -0.1387 Bcc 0.0089 4.771 1.702 1.591 0.5446 -0.0145 0.8386 Baa -0.0100 -1.336 -0.477 -0.446 0.3969 0.8229 0.4067 11 C(13) Bbb -0.0086 -1.148 -0.410 -0.383 -0.0455 -0.4249 0.9041 Bcc 0.0185 2.484 0.886 0.829 0.9168 -0.3773 -0.1312 Baa -0.0041 -2.200 -0.785 -0.734 0.0304 0.1411 0.9895 12 H(1) Bbb -0.0022 -1.198 -0.428 -0.400 0.1843 0.9722 -0.1443 Bcc 0.0064 3.398 1.213 1.134 0.9824 -0.1868 -0.0035 Baa -0.0023 -1.228 -0.438 -0.409 0.5388 0.8405 -0.0571 13 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 -0.2782 0.2415 0.9297 Bcc 0.0045 2.385 0.851 0.796 0.7952 -0.4850 0.3640 Baa -0.0047 -2.488 -0.888 -0.830 -0.2819 -0.4956 0.8215 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 0.5538 0.6152 0.5612 Bcc 0.0074 3.932 1.403 1.312 0.7835 -0.6131 -0.1010 Baa -0.0118 -1.577 -0.563 -0.526 0.7698 -0.4707 0.4310 15 C(13) Bbb -0.0092 -1.231 -0.439 -0.411 0.4724 0.8744 0.1113 Bcc 0.0209 2.808 1.002 0.937 -0.4292 0.1179 0.8955 Baa -0.0038 -2.017 -0.720 -0.673 -0.1154 0.9930 -0.0240 16 H(1) Bbb -0.0028 -1.484 -0.529 -0.495 0.9607 0.1177 0.2514 Bcc 0.0066 3.501 1.249 1.168 -0.2525 -0.0060 0.9676 Baa -0.0049 -2.618 -0.934 -0.873 -0.3104 0.6732 -0.6711 17 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 0.9265 0.3723 -0.0551 Bcc 0.0072 3.865 1.379 1.289 -0.2128 0.6389 0.7393 Baa -0.0033 -1.738 -0.620 -0.580 0.0331 0.8929 -0.4490 18 H(1) Bbb -0.0012 -0.624 -0.222 -0.208 0.7219 0.2893 0.6286 Bcc 0.0044 2.362 0.843 0.788 0.6912 -0.3450 -0.6350 Baa -0.2261 16.359 5.837 5.457 -0.2477 0.1965 0.9487 19 O(17) Bbb -0.1610 11.652 4.158 3.887 0.3025 0.9460 -0.1170 Bcc 0.3871 -28.011 -9.995 -9.343 0.9204 -0.2580 0.2938 Baa -0.9102 65.862 23.501 21.969 0.0232 -0.6030 0.7974 20 O(17) Bbb -0.8818 63.803 22.767 21.283 -0.3020 0.7561 0.5806 Bcc 1.7920 -129.665 -46.268 -43.252 0.9530 0.2543 0.1646 Baa -0.4556 32.966 11.763 10.996 0.2941 0.6290 0.7197 21 O(17) Bbb -0.0803 5.811 2.074 1.938 0.1493 0.7135 -0.6846 Bcc 0.5359 -38.778 -13.837 -12.935 0.9440 -0.3088 -0.1159 Baa -0.3579 25.896 9.240 8.638 0.9272 -0.3627 0.0941 22 O(17) Bbb -0.2512 18.173 6.485 6.062 -0.2790 -0.5007 0.8194 Bcc 0.6090 -44.069 -15.725 -14.700 0.2501 0.7860 0.5654 Baa -0.0204 -10.881 -3.883 -3.630 0.8210 -0.5029 0.2702 23 H(1) Bbb -0.0041 -2.199 -0.785 -0.733 0.1450 0.6414 0.7533 Bcc 0.0245 13.080 4.667 4.363 -0.5522 -0.5793 0.5996 --------------------------------------------------------------------------------- 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 0.000425249 -0.000436212 0.000922595 2 1 -0.001031321 -0.003473344 0.000053623 3 1 0.000151740 0.000512233 0.003572453 4 1 0.003965780 -0.000444267 -0.000442667 5 6 -0.001751335 -0.008535177 -0.002192287 6 6 0.000428571 0.004952092 0.003127169 7 1 -0.009021475 -0.005848591 -0.000430745 8 6 0.000126152 -0.000442913 -0.001146783 9 1 0.001379586 0.002890113 -0.001897408 10 1 -0.001571831 -0.001642122 -0.003322039 11 6 -0.000928867 0.000180185 0.000319211 12 1 -0.002437478 -0.002324940 0.001449350 13 1 -0.002575519 0.002234929 -0.002697457 14 1 0.000279528 0.002808648 0.002904436 15 6 0.000626566 0.000416406 -0.001071598 16 1 -0.000995242 0.002065213 -0.002740772 17 1 -0.001254729 -0.003310573 -0.001268874 18 1 0.003779721 -0.000497204 -0.001458297 19 8 0.008149285 0.005383877 -0.010554384 20 8 0.005825908 0.012047851 0.014214415 21 8 0.009528550 0.007101328 0.012793305 22 8 -0.006933689 -0.008013679 -0.018580081 23 1 -0.006165149 -0.005623852 0.008446836 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580081 RMS 0.005237071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021321385 RMS 0.003661545 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 --- -0.12396 0.00039 0.00160 0.00187 0.00257 Eigenvalues --- 0.00303 0.00512 0.00838 0.01495 0.02458 Eigenvalues --- 0.03170 0.03236 0.03552 0.03734 0.04279 Eigenvalues --- 0.04365 0.04434 0.04516 0.04568 0.04596 Eigenvalues --- 0.05508 0.06331 0.07049 0.07243 0.08977 Eigenvalues --- 0.10287 0.10323 0.11852 0.12016 0.12096 Eigenvalues --- 0.12345 0.13241 0.14032 0.14424 0.14928 Eigenvalues --- 0.15061 0.15697 0.16029 0.17638 0.19433 Eigenvalues --- 0.20491 0.21069 0.22048 0.25244 0.25782 Eigenvalues --- 0.26870 0.27556 0.28291 0.29934 0.31135 Eigenvalues --- 0.32412 0.32828 0.33019 0.33083 0.33215 Eigenvalues --- 0.33360 0.33442 0.33624 0.33893 0.33997 Eigenvalues --- 0.34154 0.44350 0.48941 Eigenvectors required to have negative eigenvalues: R11 R8 R21 R22 D43 1 0.73308 -0.57431 -0.18664 -0.11448 -0.10473 R10 A13 A39 D34 D35 1 0.09574 0.08428 -0.07518 0.06662 0.06106 RFO step: Lambda0=1.601077976D-04 Lambda=-7.18538185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03475942 RMS(Int)= 0.00123457 Iteration 2 RMS(Cart)= 0.00144586 RMS(Int)= 0.00002341 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00002326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06755 -0.00358 0.00000 -0.01060 -0.01060 2.05695 R2 2.06460 -0.00354 0.00000 -0.00989 -0.00989 2.05470 R3 2.07001 -0.00397 0.00000 -0.01129 -0.01129 2.05871 R4 2.88831 -0.00660 0.00000 -0.01619 -0.01619 2.87212 R5 2.99975 -0.00934 0.00000 -0.03580 -0.03581 2.96394 R6 2.88565 -0.00689 0.00000 -0.01788 -0.01788 2.86777 R7 2.73525 -0.01103 0.00000 -0.03588 -0.03589 2.69935 R8 2.56100 -0.00264 0.00000 -0.04096 -0.04097 2.52003 R9 2.85992 -0.00803 0.00000 -0.02201 -0.02201 2.83790 R10 2.56833 -0.00769 0.00000 0.02672 0.02672 2.59505 R11 2.37624 -0.01221 0.00000 -0.02331 -0.02331 2.35294 R12 2.07083 -0.00365 0.00000 -0.01017 -0.01017 2.06067 R13 2.07619 -0.00389 0.00000 -0.01170 -0.01170 2.06449 R14 2.90145 -0.00658 0.00000 -0.02025 -0.02025 2.88120 R15 2.06726 -0.00363 0.00000 -0.01031 -0.01031 2.05695 R16 2.07066 -0.00434 0.00000 -0.01252 -0.01252 2.05814 R17 2.07165 -0.00399 0.00000 -0.01137 -0.01137 2.06029 R18 2.06584 -0.00349 0.00000 -0.01004 -0.01004 2.05580 R19 2.06998 -0.00370 0.00000 -0.01071 -0.01071 2.05926 R20 2.07078 -0.00403 0.00000 -0.01148 -0.01148 2.05930 R21 2.66984 -0.01305 0.00000 -0.04816 -0.04814 2.62170 R22 2.87554 -0.02132 0.00000 -0.18488 -0.18488 2.69066 R23 1.84249 -0.01185 0.00000 -0.02551 -0.02551 1.81698 A1 1.89430 0.00064 0.00000 0.00181 0.00181 1.89611 A2 1.89881 0.00054 0.00000 0.00161 0.00161 1.90042 A3 1.92933 -0.00053 0.00000 -0.00163 -0.00163 1.92770 A4 1.89514 0.00072 0.00000 0.00337 0.00337 1.89850 A5 1.94314 -0.00077 0.00000 -0.00319 -0.00320 1.93994 A6 1.90234 -0.00054 0.00000 -0.00177 -0.00177 1.90057 A7 1.94308 0.00020 0.00000 0.00035 0.00032 1.94340 A8 1.95663 0.00053 0.00000 -0.00436 -0.00440 1.95223 A9 1.94743 -0.00017 0.00000 0.00408 0.00407 1.95150 A10 1.99973 -0.00121 0.00000 -0.00670 -0.00671 1.99301 A11 1.74757 0.00033 0.00000 -0.00005 -0.00004 1.74753 A12 1.85689 0.00029 0.00000 0.00807 0.00809 1.86498 A13 1.50156 -0.00105 0.00000 0.00036 0.00034 1.50190 A14 2.06015 -0.00067 0.00000 -0.00473 -0.00479 2.05536 A15 2.00827 0.00138 0.00000 -0.00218 -0.00231 2.00596 A16 1.87686 0.00030 0.00000 -0.00308 -0.00309 1.87377 A17 1.85375 0.00055 0.00000 0.02476 0.02480 1.87855 A18 2.05447 -0.00055 0.00000 -0.00618 -0.00628 2.04819 A19 2.34750 -0.00237 0.00000 -0.00269 -0.00271 2.34479 A20 1.86905 0.00013 0.00000 -0.00956 -0.00960 1.85946 A21 1.90988 -0.00009 0.00000 0.00824 0.00825 1.91813 A22 1.98121 -0.00178 0.00000 -0.00660 -0.00664 1.97457 A23 1.86557 -0.00006 0.00000 0.00064 0.00066 1.86622 A24 1.91899 0.00084 0.00000 -0.00064 -0.00072 1.91826 A25 1.91519 0.00102 0.00000 0.00795 0.00795 1.92314 A26 1.94444 -0.00052 0.00000 0.00149 0.00148 1.94592 A27 1.92086 -0.00013 0.00000 0.00379 0.00379 1.92465 A28 1.93817 -0.00080 0.00000 -0.00627 -0.00627 1.93190 A29 1.88466 0.00042 0.00000 -0.00059 -0.00060 1.88406 A30 1.89148 0.00053 0.00000 -0.00102 -0.00103 1.89046 A31 1.88225 0.00056 0.00000 0.00273 0.00274 1.88499 A32 1.94965 -0.00081 0.00000 -0.00393 -0.00394 1.94572 A33 1.91664 -0.00066 0.00000 -0.00375 -0.00376 1.91288 A34 1.91888 -0.00061 0.00000 0.00011 0.00011 1.91899 A35 1.89862 0.00065 0.00000 0.00141 0.00140 1.90002 A36 1.89206 0.00080 0.00000 0.00303 0.00303 1.89509 A37 1.88668 0.00072 0.00000 0.00347 0.00347 1.89015 A38 1.83728 0.00030 0.00000 0.00054 0.00053 1.83781 A39 1.62351 0.00256 0.00000 0.00275 0.00277 1.62627 A40 1.93075 -0.00572 0.00000 -0.00732 -0.00732 1.92343 A41 1.70020 -0.00118 0.00000 0.03847 0.03847 1.73867 D1 -1.17956 0.00049 0.00000 0.00141 0.00141 -1.17814 D2 1.08643 -0.00055 0.00000 -0.01117 -0.01118 1.07525 D3 -3.11591 0.00007 0.00000 -0.00105 -0.00105 -3.11696 D4 0.92736 0.00043 0.00000 0.00047 0.00047 0.92783 D5 -3.08984 -0.00062 0.00000 -0.01211 -0.01212 -3.10196 D6 -1.00900 0.00001 0.00000 -0.00199 -0.00199 -1.01099 D7 3.01746 0.00049 0.00000 0.00153 0.00153 3.01899 D8 -0.99973 -0.00056 0.00000 -0.01106 -0.01106 -1.01080 D9 1.08111 0.00007 0.00000 -0.00094 -0.00094 1.08018 D10 -1.44738 -0.00027 0.00000 -0.00808 -0.00809 -1.45547 D11 2.95479 0.00002 0.00000 -0.00430 -0.00430 2.95049 D12 0.40359 -0.00006 0.00000 0.01933 0.01933 0.42292 D13 2.59264 -0.00014 0.00000 0.00349 0.00348 2.59612 D14 0.71163 0.00014 0.00000 0.00727 0.00727 0.71889 D15 -1.83957 0.00006 0.00000 0.03090 0.03090 -1.80868 D16 0.61367 -0.00020 0.00000 -0.00327 -0.00330 0.61037 D17 -1.26734 0.00009 0.00000 0.00051 0.00049 -1.26685 D18 2.46464 0.00000 0.00000 0.02414 0.02412 2.48876 D19 3.04891 0.00027 0.00000 0.00354 0.00352 3.05242 D20 -1.12619 0.00011 0.00000 0.00019 0.00018 -1.12600 D21 0.94757 0.00021 0.00000 0.00222 0.00220 0.94977 D22 -0.99794 -0.00003 0.00000 -0.00576 -0.00574 -1.00369 D23 1.11015 -0.00020 0.00000 -0.00910 -0.00908 1.10107 D24 -3.09928 -0.00009 0.00000 -0.00708 -0.00706 -3.10634 D25 0.91563 -0.00004 0.00000 -0.00424 -0.00425 0.91138 D26 3.02372 -0.00020 0.00000 -0.00759 -0.00759 3.01614 D27 -1.18571 -0.00010 0.00000 -0.00556 -0.00556 -1.19127 D28 1.23496 -0.00022 0.00000 0.00216 0.00213 1.23709 D29 -0.82288 -0.00056 0.00000 0.00010 0.00010 -0.82278 D30 -2.90914 0.00053 0.00000 0.00453 0.00454 -2.90460 D31 -0.35110 0.00054 0.00000 0.00692 0.00692 -0.34417 D32 1.71152 -0.00047 0.00000 0.00177 0.00172 1.71324 D33 -2.35765 -0.00063 0.00000 0.00763 0.00762 -2.35003 D34 0.69254 -0.00067 0.00000 0.00458 0.00453 0.69707 D35 -1.32354 -0.00062 0.00000 0.00478 0.00476 -1.31878 D36 2.81377 -0.00063 0.00000 -0.00706 -0.00705 2.80672 D37 -0.96444 0.00065 0.00000 0.00760 0.00757 -0.95687 D38 -2.98053 0.00070 0.00000 0.00780 0.00781 -2.97272 D39 1.15678 0.00068 0.00000 -0.00403 -0.00401 1.15277 D40 -3.05507 0.00007 0.00000 -0.01832 -0.01832 -3.07339 D41 1.21203 0.00011 0.00000 -0.01811 -0.01808 1.19395 D42 -0.93384 0.00010 0.00000 -0.02995 -0.02990 -0.96374 D43 1.79715 0.00046 0.00000 0.02638 0.02641 1.82356 D44 -2.85876 -0.00004 0.00000 0.03811 0.03809 -2.82067 D45 -0.75606 0.00042 0.00000 0.04942 0.04941 -0.70664 D46 -0.11809 -0.00053 0.00000 -0.00708 -0.00710 -0.12520 D47 1.07637 -0.00016 0.00000 0.01118 0.01118 1.08755 D48 -3.11684 -0.00004 0.00000 0.01391 0.01391 -3.10293 D49 -1.03388 0.00007 0.00000 0.01578 0.01577 -1.01811 D50 -3.11373 -0.00058 0.00000 -0.00592 -0.00592 -3.11965 D51 -1.02375 -0.00047 0.00000 -0.00320 -0.00320 -1.02695 D52 1.05920 -0.00035 0.00000 -0.00133 -0.00133 1.05787 D53 -1.06658 0.00044 0.00000 -0.00081 -0.00080 -1.06738 D54 1.02340 0.00056 0.00000 0.00191 0.00192 1.02532 D55 3.10635 0.00067 0.00000 0.00379 0.00379 3.11014 D56 0.58264 0.00084 0.00000 0.00324 0.00325 0.58589 D57 2.81695 -0.00068 0.00000 -0.12444 -0.12444 2.69251 Item Value Threshold Converged? Maximum Force 0.021321 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 0.217307 0.001800 NO RMS Displacement 0.034568 0.001200 NO Predicted change in Energy=-3.772713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855753 1.146450 -0.688456 2 1 0 -1.447140 2.149192 -0.577291 3 1 0 -1.747613 0.840197 -1.726115 4 1 0 -2.915731 1.167805 -0.437791 5 6 0 -1.148523 0.178302 0.245618 6 6 0 0.347321 -0.032475 -0.176355 7 1 0 -0.120001 -0.932774 -1.042040 8 6 0 1.248794 -0.757489 0.781229 9 1 0 0.661080 -1.573000 1.203879 10 1 0 1.519238 -0.098000 1.609144 11 6 0 2.504856 -1.312027 0.118355 12 1 0 3.122736 -0.516316 -0.293812 13 1 0 3.103865 -1.860374 0.844091 14 1 0 2.244061 -1.996488 -0.689208 15 6 0 -1.335837 0.560101 1.702368 16 1 0 -0.903987 -0.184185 2.367977 17 1 0 -0.859371 1.521519 1.892463 18 1 0 -2.397701 0.653838 1.928603 19 8 0 -1.640713 -1.154756 0.100231 20 8 0 -1.177600 -1.583238 -1.135349 21 8 0 0.894759 0.997036 -0.901756 22 8 0 1.769360 1.765470 -0.082065 23 1 0 2.352050 2.121826 -0.758801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088491 0.000000 3 H 1.087301 1.767356 0.000000 4 H 1.089423 1.771818 1.769634 0.000000 5 C 1.519861 2.156562 2.164428 2.137566 0.000000 6 C 2.550616 2.853158 2.748102 3.486622 1.568450 7 H 2.731488 3.387595 2.502101 3.548754 1.987564 8 C 3.927234 4.190755 4.221117 4.747213 2.628633 9 H 4.160623 4.633774 4.495574 4.795901 2.694435 10 H 4.268276 4.316222 4.761984 5.045905 3.008737 11 C 5.070499 5.299267 5.110542 5.986788 3.947715 12 H 5.263638 5.298024 5.254705 6.270572 4.360863 13 H 5.998957 6.229654 6.118487 6.859200 4.753648 14 H 5.165901 5.551950 5.005539 6.058004 4.136815 15 C 2.515980 2.781087 3.464464 2.728672 1.517557 16 H 3.466732 3.796612 4.303796 3.707739 2.166934 17 H 2.791880 2.615173 3.787780 3.127909 2.144746 18 H 2.717604 3.069064 3.716761 2.476356 2.149191 19 O 2.442093 3.378251 2.706808 2.703596 1.428437 20 O 2.847947 3.783532 2.558702 3.328051 2.238512 21 O 2.762813 2.630063 2.772417 3.842429 2.482296 22 O 3.727242 3.276944 3.991006 4.736436 3.337742 23 H 4.319944 3.803622 4.402898 5.363089 4.127972 6 7 8 9 10 6 C 0.000000 7 H 1.333544 0.000000 8 C 1.501754 2.286620 0.000000 9 H 2.092058 2.462545 1.090458 0.000000 10 H 2.136747 3.226876 1.092479 1.753939 0.000000 11 C 2.525681 2.894862 1.524666 2.155454 2.160500 12 H 2.819721 3.353897 2.173830 3.069106 2.523378 13 H 3.461366 3.848537 2.159073 2.485806 2.490444 14 H 2.778127 2.616250 2.165147 2.503787 3.067907 15 C 2.591094 3.352419 3.043823 2.964167 2.931423 16 H 2.839439 3.578162 2.735126 2.394445 2.540724 17 H 2.854996 3.896348 3.297434 3.515958 2.891520 18 H 3.526616 4.065708 4.074952 3.852294 4.001216 19 O 2.299629 1.914843 2.995134 2.586738 3.657710 20 O 2.376956 1.245121 3.200394 2.975371 4.124453 21 O 1.373240 2.184852 2.456855 3.330673 2.809573 22 O 2.294273 3.430999 2.716907 3.745306 2.528887 23 H 2.999866 3.939777 3.446639 4.512564 3.350875 11 12 13 14 15 11 C 0.000000 12 H 1.088491 0.000000 13 H 1.089123 1.761156 0.000000 14 H 1.090257 1.766159 1.763178 0.000000 15 C 4.556851 5.002228 5.128966 5.007141 0.000000 16 H 4.237103 4.838381 4.603772 4.747740 1.087884 17 H 4.742833 4.978930 5.314463 5.354688 1.089715 18 H 5.583609 6.064950 6.145295 5.951733 1.089736 19 O 4.148591 4.822169 4.854095 4.052554 2.366544 20 O 3.899463 4.509922 4.725032 3.475281 3.559716 21 O 2.994129 2.761107 4.011598 3.290437 3.456578 22 O 3.170507 2.661393 3.973086 3.840090 3.778805 23 H 3.547407 2.787465 4.358027 4.120318 4.700729 16 17 18 19 20 16 H 0.000000 17 H 1.771307 0.000000 18 H 1.768195 1.766532 0.000000 19 O 2.574383 3.314368 2.680856 0.000000 20 O 3.782262 4.348382 3.985092 1.387345 0.000000 21 O 3.914323 3.340616 4.355343 3.473154 3.317687 22 O 4.117116 3.296741 4.758457 4.493278 4.583429 23 H 5.069143 4.207469 5.651307 5.236037 5.131054 21 22 23 21 O 0.000000 22 O 1.423837 0.000000 23 H 1.846426 0.961503 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859046 1.141041 -0.683631 2 1 0 -1.454812 2.144707 -0.565046 3 1 0 -1.748371 0.842424 -1.723247 4 1 0 -2.919405 1.156190 -0.434124 5 6 0 -1.148846 0.169457 0.244603 6 6 0 0.348379 -0.032083 -0.176980 7 1 0 -0.114094 -0.928344 -1.049433 8 6 0 1.251764 -0.759883 0.776680 9 1 0 0.666999 -1.580769 1.192969 10 1 0 1.518426 -0.104994 1.609459 11 6 0 2.510953 -1.304522 0.111533 12 1 0 3.125954 -0.503382 -0.294372 13 1 0 3.111406 -1.855336 0.834201 14 1 0 2.254021 -1.984483 -0.701055 15 6 0 -1.339517 0.540390 1.703724 16 1 0 -0.905320 -0.206648 2.364708 17 1 0 -0.867349 1.502473 1.901035 18 1 0 -2.402038 0.628078 1.929299 19 8 0 -1.635219 -1.164630 0.089414 20 8 0 -1.168820 -1.582607 -1.148526 21 8 0 0.892326 1.004716 -0.894586 22 8 0 1.762687 1.771154 -0.068538 23 1 0 2.344675 2.134633 -0.742083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6607989 1.0879415 0.9088231 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.5778539123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.5619262535 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003477 0.000357 -0.003321 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7675 S= 0.5087 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) = -537.128490034 A.U. after 19 cycles NFock= 19 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 -0.000002999 0.000097637 -0.000092363 2 1 -0.000032090 -0.000034399 0.000024983 3 1 0.000052810 0.000041010 0.000028959 4 1 0.000021720 -0.000054783 -0.000000619 5 6 -0.000600740 -0.000233821 -0.000162462 6 6 0.001757717 0.002888175 -0.001585392 7 1 -0.001550971 -0.001784628 -0.000947981 8 6 0.000230009 -0.000102919 0.000084437 9 1 -0.000035593 0.000032128 -0.000005470 10 1 -0.000106056 0.000121510 -0.000138520 11 6 0.000030620 -0.000234526 -0.000009497 12 1 -0.000029996 0.000119923 0.000010219 13 1 -0.000020778 -0.000028180 -0.000027577 14 1 -0.000006430 0.000058900 -0.000014317 15 6 0.000209851 0.000271101 0.000087748 16 1 -0.000028885 -0.000005966 -0.000025471 17 1 0.000048954 -0.000048863 -0.000000321 18 1 0.000026548 0.000020903 -0.000077331 19 8 -0.000631389 -0.000040999 0.001009899 20 8 0.001725768 0.000550207 -0.000753259 21 8 -0.010635441 -0.009683634 -0.004299209 22 8 0.008555193 0.007949552 0.006445594 23 1 0.001022179 0.000101672 0.000447952 ------------------------------------------------------------------- Cartesian Forces: Max 0.010635441 RMS 0.002499463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014197154 RMS 0.001364644 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 --- -0.12073 -0.00531 0.00155 0.00186 0.00250 Eigenvalues --- 0.00284 0.00514 0.00813 0.01498 0.02451 Eigenvalues --- 0.03158 0.03234 0.03563 0.03741 0.04279 Eigenvalues --- 0.04365 0.04434 0.04516 0.04568 0.04595 Eigenvalues --- 0.05503 0.06333 0.07060 0.07278 0.09738 Eigenvalues --- 0.10299 0.11528 0.12014 0.12095 0.12332 Eigenvalues --- 0.12925 0.14017 0.14189 0.14519 0.15024 Eigenvalues --- 0.15091 0.15725 0.16030 0.17654 0.19433 Eigenvalues --- 0.20939 0.21709 0.22714 0.25238 0.25981 Eigenvalues --- 0.26871 0.27556 0.28405 0.29922 0.31133 Eigenvalues --- 0.32414 0.32829 0.33019 0.33083 0.33216 Eigenvalues --- 0.33350 0.33433 0.33622 0.33896 0.33994 Eigenvalues --- 0.34148 0.44661 0.48947 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73920 0.57442 0.18574 0.11144 -0.08612 R10 A39 D34 D36 D35 1 -0.08170 0.07562 -0.06640 -0.06176 -0.06097 RFO step: Lambda0=9.051612062D-05 Lambda=-5.66565884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04029023 RMS(Int)= 0.04695707 Iteration 2 RMS(Cart)= 0.03014807 RMS(Int)= 0.02912652 Iteration 3 RMS(Cart)= 0.03091621 RMS(Int)= 0.01125975 Iteration 4 RMS(Cart)= 0.01874477 RMS(Int)= 0.00115441 Iteration 5 RMS(Cart)= 0.00112113 RMS(Int)= 0.00005705 Iteration 6 RMS(Cart)= 0.00000235 RMS(Int)= 0.00005704 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 -0.00004 0.00000 -0.00178 -0.00178 2.05517 R2 2.05470 -0.00003 0.00000 -0.00111 -0.00111 2.05359 R3 2.05871 -0.00002 0.00000 -0.00101 -0.00101 2.05770 R4 2.87212 0.00004 0.00000 -0.00142 -0.00142 2.87070 R5 2.96394 0.00029 0.00000 0.00854 0.00857 2.97251 R6 2.86777 0.00001 0.00000 -0.00246 -0.00246 2.86530 R7 2.69935 0.00027 0.00000 -0.00648 -0.00650 2.69286 R8 2.52003 0.00135 0.00000 -0.03708 -0.03706 2.48297 R9 2.83790 -0.00001 0.00000 0.00369 0.00369 2.84159 R10 2.59505 -0.00302 0.00000 -0.01830 -0.01830 2.57675 R11 2.35294 -0.00140 0.00000 0.04000 0.03999 2.39293 R12 2.06067 -0.00001 0.00000 -0.00100 -0.00100 2.05967 R13 2.06449 -0.00006 0.00000 -0.00453 -0.00453 2.05995 R14 2.88120 0.00003 0.00000 -0.00272 -0.00272 2.87849 R15 2.05695 0.00007 0.00000 0.00018 0.00018 2.05713 R16 2.05814 -0.00002 0.00000 -0.00145 -0.00145 2.05670 R17 2.06029 -0.00003 0.00000 -0.00122 -0.00122 2.05907 R18 2.05580 -0.00002 0.00000 -0.00078 -0.00078 2.05503 R19 2.05926 -0.00002 0.00000 -0.00112 -0.00112 2.05814 R20 2.05930 -0.00004 0.00000 -0.00130 -0.00130 2.05800 R21 2.62170 0.00105 0.00000 -0.01031 -0.01035 2.61136 R22 2.69066 0.01420 0.00000 0.07898 0.07898 2.76964 R23 1.81698 0.00034 0.00000 -0.00011 -0.00011 1.81687 A1 1.89611 0.00000 0.00000 -0.00096 -0.00096 1.89514 A2 1.90042 0.00003 0.00000 0.00183 0.00183 1.90225 A3 1.92770 0.00000 0.00000 -0.00239 -0.00240 1.92530 A4 1.89850 0.00003 0.00000 0.00097 0.00097 1.89948 A5 1.93994 0.00000 0.00000 0.00111 0.00111 1.94106 A6 1.90057 -0.00005 0.00000 -0.00047 -0.00048 1.90009 A7 1.94340 -0.00002 0.00000 -0.00397 -0.00400 1.93940 A8 1.95223 0.00000 0.00000 -0.00192 -0.00198 1.95026 A9 1.95150 0.00003 0.00000 0.00528 0.00525 1.95675 A10 1.99301 -0.00008 0.00000 -0.00557 -0.00558 1.98744 A11 1.74753 0.00000 0.00000 -0.00466 -0.00460 1.74293 A12 1.86498 0.00006 0.00000 0.01180 0.01178 1.87677 A13 1.50190 -0.00009 0.00000 0.00669 0.00671 1.50861 A14 2.05536 0.00017 0.00000 -0.01288 -0.01295 2.04240 A15 2.00596 0.00004 0.00000 -0.01231 -0.01242 1.99355 A16 1.87377 -0.00002 0.00000 -0.01754 -0.01769 1.85608 A17 1.87855 0.00010 0.00000 0.03063 0.03073 1.90928 A18 2.04819 -0.00018 0.00000 0.01087 0.01071 2.05890 A19 2.34479 0.00010 0.00000 -0.00933 -0.00931 2.33547 A20 1.85946 -0.00001 0.00000 -0.00810 -0.00815 1.85131 A21 1.91813 -0.00012 0.00000 0.00255 0.00254 1.92067 A22 1.97457 -0.00003 0.00000 -0.00096 -0.00101 1.97357 A23 1.86622 0.00002 0.00000 0.00578 0.00581 1.87203 A24 1.91826 0.00002 0.00000 -0.00828 -0.00832 1.90994 A25 1.92314 0.00011 0.00000 0.00876 0.00876 1.93190 A26 1.94592 -0.00016 0.00000 0.00432 0.00432 1.95025 A27 1.92465 0.00005 0.00000 0.00326 0.00326 1.92791 A28 1.93190 0.00000 0.00000 -0.00166 -0.00166 1.93025 A29 1.88406 0.00006 0.00000 -0.00382 -0.00383 1.88024 A30 1.89046 0.00005 0.00000 -0.00352 -0.00352 1.88694 A31 1.88499 0.00000 0.00000 0.00117 0.00117 1.88616 A32 1.94572 -0.00001 0.00000 -0.00039 -0.00039 1.94532 A33 1.91288 0.00000 0.00000 -0.00357 -0.00357 1.90931 A34 1.91899 -0.00008 0.00000 0.00288 0.00288 1.92187 A35 1.90002 0.00000 0.00000 -0.00077 -0.00078 1.89924 A36 1.89509 0.00005 0.00000 0.00136 0.00136 1.89645 A37 1.89015 0.00004 0.00000 0.00053 0.00053 1.89068 A38 1.83781 -0.00025 0.00000 0.00007 0.00002 1.83783 A39 1.62627 0.00023 0.00000 -0.00141 -0.00148 1.62480 A40 1.92343 0.00221 0.00000 0.02406 0.02406 1.94749 A41 1.73867 0.00163 0.00000 0.01358 0.01358 1.75225 D1 -1.17814 0.00002 0.00000 -0.01509 -0.01508 -1.19323 D2 1.07525 -0.00011 0.00000 -0.02756 -0.02756 1.04770 D3 -3.11696 0.00000 0.00000 -0.01013 -0.01014 -3.12710 D4 0.92783 0.00001 0.00000 -0.01717 -0.01717 0.91066 D5 -3.10196 -0.00011 0.00000 -0.02965 -0.02964 -3.13160 D6 -1.01099 0.00000 0.00000 -0.01222 -0.01222 -1.02321 D7 3.01899 0.00002 0.00000 -0.01559 -0.01559 3.00340 D8 -1.01080 -0.00010 0.00000 -0.02806 -0.02806 -1.03886 D9 1.08018 0.00001 0.00000 -0.01063 -0.01064 1.06954 D10 -1.45547 0.00000 0.00000 0.00602 0.00602 -1.44945 D11 2.95049 0.00006 0.00000 0.02357 0.02368 2.97417 D12 0.42292 0.00008 0.00000 0.04206 0.04195 0.46487 D13 2.59612 0.00008 0.00000 0.01684 0.01684 2.61295 D14 0.71889 0.00013 0.00000 0.03439 0.03449 0.75338 D15 -1.80868 0.00016 0.00000 0.05288 0.05277 -1.75591 D16 0.61037 0.00004 0.00000 0.00794 0.00793 0.61830 D17 -1.26685 0.00009 0.00000 0.02549 0.02559 -1.24126 D18 2.48876 0.00011 0.00000 0.04398 0.04386 2.53263 D19 3.05242 0.00003 0.00000 -0.01229 -0.01229 3.04013 D20 -1.12600 0.00003 0.00000 -0.01589 -0.01589 -1.14189 D21 0.94977 0.00003 0.00000 -0.01568 -0.01568 0.93409 D22 -1.00369 -0.00006 0.00000 -0.02423 -0.02422 -1.02791 D23 1.10107 -0.00006 0.00000 -0.02783 -0.02783 1.07325 D24 -3.10634 -0.00006 0.00000 -0.02762 -0.02762 -3.13395 D25 0.91138 -0.00006 0.00000 -0.02558 -0.02558 0.88579 D26 3.01614 -0.00006 0.00000 -0.02918 -0.02918 2.98695 D27 -1.19127 -0.00006 0.00000 -0.02897 -0.02897 -1.22025 D28 1.23709 0.00009 0.00000 -0.01337 -0.01340 1.22368 D29 -0.82278 0.00010 0.00000 -0.00843 -0.00842 -0.83120 D30 -2.90460 0.00016 0.00000 -0.00458 -0.00454 -2.90914 D31 -0.34417 -0.00001 0.00000 -0.00071 -0.00064 -0.34481 D32 1.71324 0.00014 0.00000 -0.01367 -0.01364 1.69960 D33 -2.35003 -0.00003 0.00000 0.00791 0.00771 -2.34232 D34 0.69707 -0.00007 0.00000 -0.01039 -0.01029 0.68678 D35 -1.31878 -0.00003 0.00000 -0.01407 -0.01395 -1.33273 D36 2.80672 -0.00006 0.00000 -0.02673 -0.02660 2.78012 D37 -0.95687 -0.00001 0.00000 -0.00400 -0.00409 -0.96097 D38 -2.97272 0.00003 0.00000 -0.00768 -0.00776 -2.98048 D39 1.15277 0.00000 0.00000 -0.02033 -0.02040 1.13237 D40 -3.07339 -0.00001 0.00000 -0.03773 -0.03778 -3.11117 D41 1.19395 0.00003 0.00000 -0.04141 -0.04144 1.15251 D42 -0.96374 0.00000 0.00000 -0.05406 -0.05409 -1.01783 D43 1.82356 0.00040 0.00000 0.05836 0.05841 1.88196 D44 -2.82067 0.00035 0.00000 0.07673 0.07648 -2.74419 D45 -0.70664 0.00029 0.00000 0.08545 0.08564 -0.62100 D46 -0.12520 -0.00001 0.00000 -0.00330 -0.00336 -0.12856 D47 1.08755 -0.00002 0.00000 0.02723 0.02722 1.11477 D48 -3.10293 -0.00002 0.00000 0.02742 0.02742 -3.07551 D49 -1.01811 0.00002 0.00000 0.02991 0.02991 -0.98821 D50 -3.11965 -0.00004 0.00000 0.01064 0.01066 -3.10899 D51 -1.02695 -0.00003 0.00000 0.01084 0.01086 -1.01609 D52 1.05787 0.00001 0.00000 0.01333 0.01334 1.07122 D53 -1.06738 0.00007 0.00000 0.01797 0.01796 -1.04943 D54 1.02532 0.00008 0.00000 0.01816 0.01815 1.04347 D55 3.11014 0.00011 0.00000 0.02065 0.02064 3.13078 D56 0.58589 0.00001 0.00000 0.00870 0.00871 0.59459 D57 2.69251 -0.00104 0.00000 -0.71525 -0.71525 1.97726 Item Value Threshold Converged? Maximum Force 0.014197 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.856848 0.001800 NO RMS Displacement 0.106378 0.001200 NO Predicted change in Energy=-2.988739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909994 1.112257 -0.689673 2 1 0 -1.539764 2.128809 -0.578691 3 1 0 -1.788308 0.810629 -1.726571 4 1 0 -2.969603 1.091780 -0.439696 5 6 0 -1.166240 0.175038 0.246355 6 6 0 0.334869 0.008589 -0.193245 7 1 0 -0.099449 -0.895774 -1.041720 8 6 0 1.250054 -0.709821 0.759362 9 1 0 0.667996 -1.532559 1.174397 10 1 0 1.517765 -0.053133 1.587230 11 6 0 2.499173 -1.262347 0.085090 12 1 0 3.126278 -0.467687 -0.315259 13 1 0 3.096486 -1.829230 0.796695 14 1 0 2.229762 -1.927057 -0.735175 15 6 0 -1.339532 0.577008 1.698049 16 1 0 -0.891602 -0.152249 2.368973 17 1 0 -0.867116 1.544132 1.864415 18 1 0 -2.398000 0.667124 1.937932 19 8 0 -1.608953 -1.173403 0.118564 20 8 0 -1.155411 -1.590430 -1.118350 21 8 0 0.837064 1.072289 -0.882900 22 8 0 1.789429 1.838250 -0.073964 23 1 0 2.603247 1.668402 -0.556899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087551 0.000000 3 H 1.086713 1.765504 0.000000 4 H 1.088889 1.771775 1.769337 0.000000 5 C 1.519111 2.153472 2.164112 2.136165 0.000000 6 C 2.550282 2.856248 2.739021 3.486198 1.572985 7 H 2.726573 3.381865 2.496612 3.542681 1.985905 8 C 3.924994 4.198963 4.209902 4.742258 2.623858 9 H 4.137129 4.620946 4.465375 4.767030 2.672372 10 H 4.276909 4.335962 4.759987 5.055267 3.008968 11 C 5.067520 5.315408 5.095276 5.977025 3.940474 12 H 5.291544 5.346320 5.270582 6.293424 4.376553 13 H 5.993870 6.249206 6.098929 6.845320 4.742447 14 H 5.135862 5.539302 4.962124 6.019475 4.112789 15 C 2.512595 2.762558 3.461791 2.737166 1.516254 16 H 3.462862 3.783129 4.301709 3.708682 2.165191 17 H 2.792396 2.600591 3.779127 3.151825 2.140563 18 H 2.709354 3.034219 3.717647 2.481971 2.149608 19 O 2.442972 3.375731 2.715341 2.700755 1.424998 20 O 2.838604 3.777790 2.556476 3.308491 2.231460 21 O 2.754136 2.618796 2.769986 3.832431 2.468502 22 O 3.819935 3.379749 4.072753 4.831084 3.406591 23 H 4.549316 4.168572 4.624896 5.603828 4.133327 6 7 8 9 10 6 C 0.000000 7 H 1.313931 0.000000 8 C 1.503707 2.258237 0.000000 9 H 2.087236 2.430153 1.089929 0.000000 10 H 2.138490 3.199501 1.090080 1.755346 0.000000 11 C 2.525264 2.856032 1.523229 2.147747 2.163743 12 H 2.834376 3.334114 2.175696 3.065319 2.525595 13 H 3.461804 3.803303 2.159579 2.475528 2.504362 14 H 2.762432 2.565685 2.162206 2.498242 3.067914 15 C 2.589153 3.348616 3.040233 2.958826 2.928055 16 H 2.845182 3.579548 2.736499 2.400960 2.534955 17 H 2.834894 3.871444 3.283878 3.506953 2.883703 18 H 3.527628 4.074839 4.073488 3.849925 3.996871 19 O 2.296252 1.924042 2.966387 2.535404 3.631577 20 O 2.373524 1.266283 3.176088 2.929992 4.102355 21 O 1.363555 2.185304 2.458353 3.323596 2.798476 22 O 2.340434 3.461113 2.734597 3.765418 2.531934 23 H 2.834213 3.756943 3.036382 4.121740 2.956221 11 12 13 14 15 11 C 0.000000 12 H 1.088588 0.000000 13 H 1.088357 1.758161 0.000000 14 H 1.089614 1.763472 1.762784 0.000000 15 C 4.551980 5.008818 5.126469 4.993074 0.000000 16 H 4.236248 4.842309 4.603170 4.746430 1.087473 17 H 4.730140 4.974494 5.313167 5.328947 1.089120 18 H 5.580160 6.073081 6.141953 5.940662 1.089045 19 O 4.109226 4.807146 4.799076 4.004073 2.373036 20 O 3.861592 4.498707 4.669374 3.423381 3.558622 21 O 3.024919 2.816778 4.042875 3.310213 3.412356 22 O 3.184766 2.676328 3.989593 3.848198 3.810664 23 H 3.002044 2.212425 3.782715 3.619199 4.671343 16 17 18 19 20 16 H 0.000000 17 H 1.769996 0.000000 18 H 1.768164 1.765829 0.000000 19 O 2.573265 3.314108 2.705593 0.000000 20 O 3.781452 4.336528 3.997678 1.381871 0.000000 21 O 3.881039 3.267202 4.311252 3.468294 3.333986 22 O 4.137385 3.301674 4.791015 4.544901 4.638822 23 H 4.908102 4.233395 5.677959 5.125889 5.006268 21 22 23 21 O 0.000000 22 O 1.465631 0.000000 23 H 1.892361 0.961444 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884217 1.109019 -0.720540 2 1 0 -1.497228 2.121339 -0.629910 3 1 0 -1.764525 0.783401 -1.750390 4 1 0 -2.944765 1.111669 -0.473744 5 6 0 -1.159188 0.179561 0.237655 6 6 0 0.340212 -0.021396 -0.193271 7 1 0 -0.106751 -0.936179 -1.023820 8 6 0 1.240288 -0.734653 0.777432 9 1 0 0.643192 -1.538482 1.207874 10 1 0 1.516552 -0.065094 1.592074 11 6 0 2.481927 -1.322304 0.119233 12 1 0 3.123543 -0.546987 -0.295780 13 1 0 3.067456 -1.883876 0.844707 14 1 0 2.203804 -1.999693 -0.687644 15 6 0 -1.330029 0.615174 1.679903 16 1 0 -0.896478 -0.107068 2.367650 17 1 0 -0.841869 1.577545 1.827297 18 1 0 -2.387542 0.728142 1.914265 19 8 0 -1.624197 -1.163666 0.137019 20 8 0 -1.174045 -1.614469 -1.089238 21 8 0 0.862344 1.018806 -0.903651 22 8 0 1.825062 1.785693 -0.107956 23 1 0 2.637345 1.591963 -0.584444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6671723 1.0869381 0.9028407 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.2480334756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.2318293767 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.013409 -0.001025 0.004460 Ang= 1.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -537.128409608 A.U. after 19 cycles NFock= 19 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 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 -0.000120992 -0.000557450 -0.000228944 2 1 0.000021965 0.000384978 0.000050543 3 1 -0.000087758 -0.000045008 -0.000385130 4 1 -0.000396414 0.000098766 0.000002557 5 6 0.001377212 0.002474461 0.000565083 6 6 -0.002327364 -0.001694201 0.003740454 7 1 0.002049869 0.002673100 -0.000662410 8 6 -0.001600580 -0.001722013 -0.001035742 9 1 0.000291310 -0.000221986 0.000724114 10 1 0.000211197 0.000650971 0.000412431 11 6 -0.000211398 -0.000041509 0.000141862 12 1 0.001150275 -0.000441778 -0.000498678 13 1 0.000389260 0.000004059 0.000207593 14 1 0.000202708 -0.000084735 -0.000294669 15 6 -0.000324661 -0.000739679 0.000088109 16 1 -0.000000115 -0.000228231 0.000336948 17 1 0.000122457 0.000312388 0.000087049 18 1 -0.000391222 0.000099467 0.000212106 19 8 -0.000714798 -0.001120121 0.000517642 20 8 -0.002335691 -0.002509216 -0.000947353 21 8 0.010887229 0.006648398 0.002717089 22 8 -0.008947614 -0.004418990 -0.004296369 23 1 0.000755123 0.000478330 -0.001454286 ------------------------------------------------------------------- Cartesian Forces: Max 0.010887229 RMS 0.002284889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010557535 RMS 0.001228431 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 --- -0.12060 0.00149 0.00170 0.00186 0.00250 Eigenvalues --- 0.00284 0.00514 0.00854 0.01499 0.02453 Eigenvalues --- 0.03166 0.03237 0.03563 0.03743 0.04279 Eigenvalues --- 0.04365 0.04434 0.04516 0.04568 0.04596 Eigenvalues --- 0.05503 0.06334 0.07062 0.07284 0.09746 Eigenvalues --- 0.10300 0.11528 0.12014 0.12099 0.12333 Eigenvalues --- 0.12980 0.14035 0.14296 0.14662 0.15034 Eigenvalues --- 0.15202 0.15731 0.16029 0.17663 0.19432 Eigenvalues --- 0.20948 0.21755 0.23210 0.25238 0.25984 Eigenvalues --- 0.26873 0.27556 0.28409 0.29954 0.31137 Eigenvalues --- 0.32415 0.32829 0.33019 0.33083 0.33216 Eigenvalues --- 0.33353 0.33436 0.33623 0.33897 0.33995 Eigenvalues --- 0.34149 0.44682 0.48957 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 0.73868 -0.57554 -0.18671 -0.10893 0.08739 R10 A39 D34 D36 D35 1 0.08040 -0.07695 0.06651 0.06118 0.06095 RFO step: Lambda0=8.109161703D-05 Lambda=-1.41210623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03535728 RMS(Int)= 0.00955062 Iteration 2 RMS(Cart)= 0.01625890 RMS(Int)= 0.00084104 Iteration 3 RMS(Cart)= 0.00081159 RMS(Int)= 0.00003883 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00003883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00037 0.00000 0.00157 0.00157 2.05674 R2 2.05359 0.00037 0.00000 0.00089 0.00089 2.05448 R3 2.05770 0.00038 0.00000 0.00103 0.00103 2.05873 R4 2.87070 0.00056 0.00000 0.00095 0.00095 2.87166 R5 2.97251 0.00072 0.00000 -0.00514 -0.00514 2.96737 R6 2.86530 0.00061 0.00000 0.00191 0.00191 2.86722 R7 2.69286 0.00173 0.00000 0.00890 0.00889 2.70174 R8 2.48297 0.00015 0.00000 0.02717 0.02716 2.51013 R9 2.84159 0.00093 0.00000 -0.00173 -0.00173 2.83987 R10 2.57675 0.00464 0.00000 0.00889 0.00889 2.58564 R11 2.39293 0.00302 0.00000 -0.01861 -0.01860 2.37432 R12 2.05967 0.00029 0.00000 0.00051 0.00051 2.06017 R13 2.05995 0.00076 0.00000 0.00387 0.00387 2.06383 R14 2.87849 0.00166 0.00000 0.00340 0.00340 2.88188 R15 2.05713 0.00052 0.00000 0.00152 0.00152 2.05865 R16 2.05670 0.00035 0.00000 0.00126 0.00126 2.05795 R17 2.05907 0.00022 0.00000 0.00092 0.00092 2.05999 R18 2.05503 0.00036 0.00000 0.00095 0.00095 2.05597 R19 2.05814 0.00034 0.00000 0.00111 0.00111 2.05925 R20 2.05800 0.00044 0.00000 0.00118 0.00118 2.05918 R21 2.61136 0.00086 0.00000 0.00717 0.00719 2.61855 R22 2.76964 -0.01056 0.00000 -0.03044 -0.03044 2.73920 R23 1.81687 0.00129 0.00000 0.00172 0.00172 1.81859 A1 1.89514 -0.00006 0.00000 0.00006 0.00006 1.89521 A2 1.90225 -0.00013 0.00000 -0.00124 -0.00124 1.90102 A3 1.92530 0.00005 0.00000 0.00078 0.00078 1.92608 A4 1.89948 -0.00015 0.00000 -0.00047 -0.00047 1.89901 A5 1.94106 0.00015 0.00000 0.00048 0.00048 1.94154 A6 1.90009 0.00013 0.00000 0.00032 0.00032 1.90042 A7 1.93940 -0.00004 0.00000 0.00250 0.00249 1.94189 A8 1.95026 0.00018 0.00000 0.00299 0.00295 1.95321 A9 1.95675 -0.00022 0.00000 -0.00407 -0.00409 1.95266 A10 1.98744 0.00022 0.00000 0.00402 0.00400 1.99143 A11 1.74293 0.00005 0.00000 0.00178 0.00179 1.74472 A12 1.87677 -0.00024 0.00000 -0.00809 -0.00807 1.86870 A13 1.50861 0.00023 0.00000 -0.00405 -0.00403 1.50458 A14 2.04240 -0.00034 0.00000 0.00849 0.00844 2.05085 A15 1.99355 -0.00021 0.00000 0.01109 0.01100 2.00455 A16 1.85608 -0.00016 0.00000 0.01237 0.01226 1.86835 A17 1.90928 -0.00063 0.00000 -0.02764 -0.02755 1.88174 A18 2.05890 0.00082 0.00000 -0.00551 -0.00565 2.05325 A19 2.33547 -0.00002 0.00000 0.00154 0.00149 2.33697 A20 1.85131 0.00021 0.00000 0.01055 0.01052 1.86182 A21 1.92067 -0.00071 0.00000 -0.00679 -0.00680 1.91387 A22 1.97357 0.00123 0.00000 0.00211 0.00206 1.97563 A23 1.87203 0.00008 0.00000 -0.00349 -0.00345 1.86858 A24 1.90994 -0.00071 0.00000 0.00457 0.00451 1.91445 A25 1.93190 -0.00014 0.00000 -0.00640 -0.00642 1.92548 A26 1.95025 0.00167 0.00000 0.00231 0.00231 1.95256 A27 1.92791 -0.00022 0.00000 -0.00204 -0.00204 1.92586 A28 1.93025 0.00009 0.00000 0.00192 0.00192 1.93217 A29 1.88024 -0.00079 0.00000 -0.00097 -0.00097 1.87927 A30 1.88694 -0.00079 0.00000 -0.00106 -0.00107 1.88587 A31 1.88616 -0.00005 0.00000 -0.00029 -0.00029 1.88586 A32 1.94532 0.00017 0.00000 -0.00004 -0.00004 1.94528 A33 1.90931 0.00001 0.00000 0.00179 0.00179 1.91110 A34 1.92187 0.00013 0.00000 -0.00088 -0.00088 1.92099 A35 1.89924 -0.00005 0.00000 0.00028 0.00028 1.89952 A36 1.89645 -0.00017 0.00000 -0.00064 -0.00064 1.89582 A37 1.89068 -0.00010 0.00000 -0.00054 -0.00054 1.89014 A38 1.83783 0.00024 0.00000 -0.00040 -0.00044 1.83739 A39 1.62480 -0.00050 0.00000 0.00236 0.00235 1.62715 A40 1.94749 0.00263 0.00000 -0.00818 -0.00818 1.93932 A41 1.75225 -0.00054 0.00000 -0.00511 -0.00511 1.74714 D1 -1.19323 -0.00020 0.00000 -0.00142 -0.00142 -1.19465 D2 1.04770 0.00022 0.00000 0.00845 0.00845 1.05614 D3 -3.12710 -0.00012 0.00000 -0.00273 -0.00273 -3.12982 D4 0.91066 -0.00014 0.00000 -0.00050 -0.00051 0.91015 D5 -3.13160 0.00027 0.00000 0.00937 0.00937 -3.12224 D6 -1.02321 -0.00006 0.00000 -0.00181 -0.00181 -1.02501 D7 3.00340 -0.00015 0.00000 -0.00058 -0.00058 3.00282 D8 -1.03886 0.00027 0.00000 0.00929 0.00929 -1.02957 D9 1.06954 -0.00007 0.00000 -0.00189 -0.00188 1.06766 D10 -1.44945 0.00026 0.00000 0.00496 0.00495 -1.44451 D11 2.97417 0.00035 0.00000 -0.00762 -0.00756 2.96661 D12 0.46487 -0.00035 0.00000 -0.02625 -0.02633 0.43854 D13 2.61295 -0.00014 0.00000 -0.00455 -0.00457 2.60838 D14 0.75338 -0.00005 0.00000 -0.01714 -0.01708 0.73631 D15 -1.75591 -0.00074 0.00000 -0.03577 -0.03585 -1.79176 D16 0.61830 0.00003 0.00000 0.00227 0.00223 0.62053 D17 -1.24126 0.00011 0.00000 -0.01032 -0.01028 -1.25154 D18 2.53263 -0.00058 0.00000 -0.02895 -0.02905 2.50358 D19 3.04013 -0.00025 0.00000 -0.00867 -0.00868 3.03146 D20 -1.14189 -0.00020 0.00000 -0.00716 -0.00717 -1.14906 D21 0.93409 -0.00024 0.00000 -0.00725 -0.00726 0.92683 D22 -1.02791 0.00004 0.00000 0.00066 0.00067 -1.02724 D23 1.07325 0.00008 0.00000 0.00217 0.00218 1.07543 D24 -3.13395 0.00005 0.00000 0.00208 0.00209 -3.13186 D25 0.88579 0.00007 0.00000 0.00006 0.00007 0.88586 D26 2.98695 0.00012 0.00000 0.00157 0.00158 2.98853 D27 -1.22025 0.00008 0.00000 0.00148 0.00149 -1.21876 D28 1.22368 -0.00024 0.00000 0.00383 0.00379 1.22747 D29 -0.83120 -0.00013 0.00000 0.00163 0.00161 -0.82959 D30 -2.90914 -0.00032 0.00000 -0.00063 -0.00063 -2.90977 D31 -0.34481 -0.00018 0.00000 -0.01228 -0.01226 -0.35707 D32 1.69960 -0.00048 0.00000 -0.00361 -0.00362 1.69598 D33 -2.34232 0.00002 0.00000 -0.02010 -0.02021 -2.36253 D34 0.68678 -0.00033 0.00000 -0.00979 -0.00976 0.67702 D35 -1.33273 -0.00019 0.00000 -0.00806 -0.00800 -1.34073 D36 2.78012 -0.00036 0.00000 0.00399 0.00405 2.78417 D37 -0.96097 -0.00041 0.00000 -0.01449 -0.01454 -0.97550 D38 -2.98048 -0.00027 0.00000 -0.01276 -0.01278 -2.99325 D39 1.13237 -0.00044 0.00000 -0.00071 -0.00073 1.13164 D40 -3.11117 -0.00001 0.00000 0.01589 0.01585 -3.09532 D41 1.15251 0.00013 0.00000 0.01762 0.01760 1.17011 D42 -1.01783 -0.00004 0.00000 0.02967 0.02966 -0.98818 D43 1.88196 -0.00118 0.00000 -0.06466 -0.06459 1.81737 D44 -2.74419 -0.00130 0.00000 -0.07835 -0.07852 -2.82271 D45 -0.62100 -0.00143 0.00000 -0.08892 -0.08882 -0.70981 D46 -0.12856 0.00014 0.00000 0.01292 0.01287 -0.11569 D47 1.11477 -0.00016 0.00000 -0.01375 -0.01375 1.10102 D48 -3.07551 -0.00020 0.00000 -0.01482 -0.01483 -3.09034 D49 -0.98821 -0.00035 0.00000 -0.01527 -0.01527 -1.00348 D50 -3.10899 0.00040 0.00000 0.00386 0.00387 -3.10512 D51 -1.01609 0.00036 0.00000 0.00279 0.00280 -1.01330 D52 1.07122 0.00021 0.00000 0.00234 0.00235 1.07356 D53 -1.04943 -0.00003 0.00000 -0.00145 -0.00145 -1.05088 D54 1.04347 -0.00006 0.00000 -0.00252 -0.00253 1.04095 D55 3.13078 -0.00021 0.00000 -0.00297 -0.00297 3.12781 D56 0.59459 -0.00020 0.00000 -0.00808 -0.00809 0.58651 D57 1.97726 0.00194 0.00000 0.29966 0.29966 2.27692 Item Value Threshold Converged? Maximum Force 0.010558 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.414444 0.001800 NO RMS Displacement 0.049839 0.001200 NO Predicted change in Energy=-7.491909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885491 1.126946 -0.689233 2 1 0 -1.504214 2.139749 -0.573350 3 1 0 -1.763005 0.827183 -1.727071 4 1 0 -2.947009 1.118927 -0.444324 5 6 0 -1.157353 0.177585 0.247657 6 6 0 0.341373 -0.008700 -0.182286 7 1 0 -0.110876 -0.909386 -1.047515 8 6 0 1.251976 -0.731161 0.770205 9 1 0 0.669854 -1.545036 1.202955 10 1 0 1.529697 -0.064827 1.589729 11 6 0 2.500335 -1.293071 0.098223 12 1 0 3.128178 -0.504830 -0.315614 13 1 0 3.099460 -1.849643 0.817421 14 1 0 2.230127 -1.970206 -0.712204 15 6 0 -1.340728 0.566593 1.702697 16 1 0 -0.910943 -0.176930 2.370637 17 1 0 -0.857398 1.525809 1.886427 18 1 0 -2.401192 0.668448 1.931655 19 8 0 -1.622947 -1.167247 0.110935 20 8 0 -1.165348 -1.587858 -1.127528 21 8 0 0.867888 1.031825 -0.897987 22 8 0 1.747737 1.838727 -0.075863 23 1 0 2.518028 1.887716 -0.650648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088381 0.000000 3 H 1.087183 1.766599 0.000000 4 H 1.089433 1.772112 1.769864 0.000000 5 C 1.519616 2.155099 2.165258 2.137248 0.000000 6 C 2.550610 2.859188 2.741070 3.486210 1.570266 7 H 2.724752 3.385772 2.491385 3.538579 1.988490 8 C 3.927623 4.200459 4.213660 4.746512 2.627498 9 H 4.153269 4.632437 4.486789 4.784550 2.686765 10 H 4.275220 4.329398 4.758017 5.057622 3.013331 11 C 5.070704 5.317112 5.099338 5.982110 3.945104 12 H 5.285751 5.340345 5.262142 6.289757 4.375928 13 H 5.998318 6.248465 6.106014 6.853042 4.749184 14 H 5.150843 5.554846 4.980004 6.034670 4.124241 15 C 2.516364 2.771631 3.465477 2.737683 1.517265 16 H 3.465926 3.792893 4.304122 3.707940 2.166436 17 H 2.801802 2.616448 3.790194 3.156648 2.143187 18 H 2.710207 3.040452 3.717358 2.479137 2.150332 19 O 2.443874 3.379138 2.715812 2.699638 1.429701 20 O 2.842687 3.783781 2.559115 3.311763 2.237854 21 O 2.762920 2.638135 2.766018 3.842764 2.478675 22 O 3.752760 3.303528 4.009366 4.763876 3.362084 23 H 4.468919 4.030872 4.539896 5.522701 4.152099 6 7 8 9 10 6 C 0.000000 7 H 1.328302 0.000000 8 C 1.502793 2.278868 0.000000 9 H 2.094546 2.465402 1.090197 0.000000 10 H 2.134315 3.218667 1.092130 1.754976 0.000000 11 C 2.527728 2.877213 1.525026 2.152807 2.162246 12 H 2.833761 3.345267 2.179533 3.071064 2.525682 13 H 3.463456 3.829925 2.160192 2.478791 2.499236 14 H 2.774114 2.591923 2.165537 2.506602 3.069196 15 C 2.591059 3.354805 3.045623 2.958235 2.941223 16 H 2.848511 3.586136 2.747139 2.394601 2.564978 17 H 2.841011 3.885291 3.284710 3.497102 2.883813 18 H 3.528305 4.075606 4.080870 3.855105 4.013290 19 O 2.299297 1.922202 2.981609 2.567522 3.652578 20 O 2.378536 1.256439 3.190419 2.966639 4.119026 21 O 1.368260 2.179137 2.457337 3.330673 2.798100 22 O 2.324257 3.456974 2.750624 3.774527 2.538751 23 H 2.924650 3.859069 3.237318 4.316871 3.131854 11 12 13 14 15 11 C 0.000000 12 H 1.089391 0.000000 13 H 1.089022 1.758725 0.000000 14 H 1.090099 1.763832 1.763527 0.000000 15 C 4.559216 5.019227 5.131976 5.001809 0.000000 16 H 4.248112 4.861888 4.614518 4.752480 1.087974 17 H 4.734779 4.985709 5.309724 5.339271 1.089706 18 H 5.588738 6.082822 6.151379 5.949924 1.089670 19 O 4.125221 4.816008 4.823475 4.021005 2.370560 20 O 3.876415 4.501835 4.694671 3.442083 3.561262 21 O 3.010392 2.794526 4.028076 3.301878 3.443542 22 O 3.225658 2.730450 4.028546 3.891734 3.784206 23 H 3.267802 2.491748 4.057234 3.869139 4.708884 16 17 18 19 20 16 H 0.000000 17 H 1.771058 0.000000 18 H 1.768675 1.766469 0.000000 19 O 2.567865 3.315266 2.700085 0.000000 20 O 3.780556 4.344385 3.997102 1.385678 0.000000 21 O 3.912701 3.312641 4.338871 3.472478 3.324076 22 O 4.137247 3.276466 4.755344 4.520209 4.618825 23 H 5.014855 4.238069 5.688025 5.201969 5.086677 21 22 23 21 O 0.000000 22 O 1.449521 0.000000 23 H 1.875283 0.962354 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869468 1.120944 -0.706634 2 1 0 -1.481159 2.131917 -0.598362 3 1 0 -1.745650 0.811130 -1.741358 4 1 0 -2.931844 1.122856 -0.465352 5 6 0 -1.151519 0.174604 0.241111 6 6 0 0.347255 -0.026433 -0.181966 7 1 0 -0.108646 -0.931401 -1.040786 8 6 0 1.249275 -0.747086 0.780015 9 1 0 0.659720 -1.552823 1.217899 10 1 0 1.529089 -0.075582 1.594592 11 6 0 2.495756 -1.324032 0.117352 12 1 0 3.130779 -0.544094 -0.301235 13 1 0 3.088322 -1.878591 0.843505 14 1 0 2.223346 -2.006310 -0.688008 15 6 0 -1.336989 0.577792 1.692020 16 1 0 -0.914956 -0.162921 2.367978 17 1 0 -0.847256 1.535034 1.868964 18 1 0 -2.397451 0.689420 1.916387 19 8 0 -1.626510 -1.167944 0.114635 20 8 0 -1.167794 -1.602823 -1.118475 21 8 0 0.883835 1.003845 -0.904978 22 8 0 1.766779 1.811526 -0.086950 23 1 0 2.539363 1.849796 -0.659466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6510207 1.0899799 0.9047115 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7581133893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7420222694 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005920 0.000974 -0.003195 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 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) = -537.129072860 A.U. after 18 cycles NFock= 18 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 -0.000004540 0.000029771 0.000051491 2 1 -0.000006961 -0.000010700 -0.000020201 3 1 0.000003285 0.000002332 0.000012096 4 1 0.000011351 0.000001810 0.000007941 5 6 -0.000057883 -0.000144407 0.000018541 6 6 0.000000226 -0.000065027 0.000101357 7 1 -0.000055380 0.000143767 0.000186405 8 6 0.000130487 -0.000029636 -0.000031029 9 1 -0.000035844 -0.000000127 -0.000047399 10 1 -0.000032146 -0.000074850 -0.000060252 11 6 0.000082934 0.000199321 -0.000065462 12 1 -0.000158894 0.000099985 0.000050133 13 1 -0.000033908 -0.000020674 0.000016277 14 1 -0.000029077 -0.000042950 0.000026197 15 6 -0.000030631 -0.000023829 0.000001420 16 1 0.000004017 0.000011748 -0.000012652 17 1 -0.000012735 -0.000004540 0.000011012 18 1 0.000011944 -0.000001491 0.000003513 19 8 0.000101642 0.000190842 -0.000077219 20 8 0.000049404 0.000071188 0.000110838 21 8 0.000939118 0.000422377 0.000038581 22 8 -0.000793693 -0.000637742 -0.000305655 23 1 -0.000082717 -0.000117165 -0.000015933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939118 RMS 0.000190958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134109 RMS 0.000152924 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12051 0.00156 0.00182 0.00209 0.00266 Eigenvalues --- 0.00323 0.00514 0.00890 0.01499 0.02454 Eigenvalues --- 0.03172 0.03236 0.03564 0.03745 0.04279 Eigenvalues --- 0.04365 0.04434 0.04517 0.04568 0.04596 Eigenvalues --- 0.05504 0.06335 0.07063 0.07285 0.09749 Eigenvalues --- 0.10303 0.11539 0.12014 0.12104 0.12333 Eigenvalues --- 0.12979 0.14039 0.14295 0.14654 0.15038 Eigenvalues --- 0.15196 0.15733 0.16032 0.17668 0.19440 Eigenvalues --- 0.20951 0.21756 0.23193 0.25239 0.25991 Eigenvalues --- 0.26882 0.27557 0.28431 0.29961 0.31139 Eigenvalues --- 0.32417 0.32829 0.33019 0.33084 0.33217 Eigenvalues --- 0.33354 0.33437 0.33623 0.33897 0.33995 Eigenvalues --- 0.34150 0.44751 0.48959 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73922 0.57489 0.18695 0.10979 -0.08665 R10 A39 D34 D36 D35 1 -0.08024 0.07668 -0.06591 -0.06064 -0.06032 RFO step: Lambda0=3.407559659D-07 Lambda=-5.45779184D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01815203 RMS(Int)= 0.00036944 Iteration 2 RMS(Cart)= 0.00049525 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 -0.00002 0.00000 0.00002 0.00002 2.05676 R2 2.05448 -0.00001 0.00000 0.00000 0.00000 2.05447 R3 2.05873 -0.00001 0.00000 -0.00001 -0.00001 2.05872 R4 2.87166 -0.00002 0.00000 -0.00028 -0.00028 2.87137 R5 2.96737 0.00004 0.00000 -0.00092 -0.00093 2.96645 R6 2.86722 0.00000 0.00000 0.00014 0.00014 2.86735 R7 2.70174 -0.00024 0.00000 0.00096 0.00096 2.70271 R8 2.51013 -0.00025 0.00000 0.00368 0.00368 2.51380 R9 2.83987 -0.00018 0.00000 -0.00057 -0.00057 2.83930 R10 2.58564 -0.00008 0.00000 0.00025 0.00025 2.58589 R11 2.37432 -0.00008 0.00000 -0.00874 -0.00873 2.36559 R12 2.06017 0.00000 0.00000 0.00039 0.00039 2.06057 R13 2.06383 -0.00010 0.00000 0.00008 0.00008 2.06391 R14 2.88188 -0.00021 0.00000 -0.00107 -0.00107 2.88081 R15 2.05865 -0.00004 0.00000 -0.00028 -0.00028 2.05837 R16 2.05795 0.00000 0.00000 0.00000 0.00000 2.05795 R17 2.05999 0.00001 0.00000 0.00012 0.00012 2.06011 R18 2.05597 -0.00001 0.00000 -0.00001 -0.00001 2.05596 R19 2.05925 -0.00001 0.00000 -0.00004 -0.00004 2.05921 R20 2.05918 -0.00001 0.00000 -0.00003 -0.00003 2.05915 R21 2.61855 -0.00011 0.00000 -0.00106 -0.00106 2.61749 R22 2.73920 -0.00113 0.00000 -0.00122 -0.00122 2.73798 R23 1.81859 -0.00006 0.00000 -0.00017 -0.00017 1.81841 A1 1.89521 -0.00001 0.00000 -0.00056 -0.00056 1.89465 A2 1.90102 0.00000 0.00000 0.00027 0.00027 1.90129 A3 1.92608 0.00002 0.00000 -0.00014 -0.00014 1.92594 A4 1.89901 0.00001 0.00000 0.00047 0.00047 1.89948 A5 1.94154 -0.00001 0.00000 -0.00032 -0.00032 1.94122 A6 1.90042 -0.00001 0.00000 0.00030 0.00030 1.90071 A7 1.94189 0.00001 0.00000 -0.00024 -0.00024 1.94165 A8 1.95321 -0.00002 0.00000 0.00032 0.00032 1.95353 A9 1.95266 0.00001 0.00000 0.00028 0.00028 1.95294 A10 1.99143 0.00002 0.00000 0.00056 0.00056 1.99199 A11 1.74472 -0.00001 0.00000 0.00105 0.00105 1.74577 A12 1.86870 -0.00001 0.00000 -0.00198 -0.00198 1.86672 A13 1.50458 -0.00003 0.00000 -0.00119 -0.00119 1.50339 A14 2.05085 0.00007 0.00000 0.00106 0.00105 2.05190 A15 2.00455 0.00018 0.00000 0.00524 0.00524 2.00979 A16 1.86835 0.00005 0.00000 0.00482 0.00481 1.87315 A17 1.88174 0.00002 0.00000 -0.00852 -0.00851 1.87322 A18 2.05325 -0.00024 0.00000 -0.00271 -0.00272 2.05053 A19 2.33697 0.00003 0.00000 0.00249 0.00249 2.33945 A20 1.86182 0.00005 0.00000 0.00134 0.00134 1.86316 A21 1.91387 0.00010 0.00000 -0.00056 -0.00056 1.91331 A22 1.97563 -0.00028 0.00000 -0.00112 -0.00112 1.97451 A23 1.86858 -0.00004 0.00000 -0.00137 -0.00137 1.86721 A24 1.91445 0.00018 0.00000 0.00326 0.00326 1.91771 A25 1.92548 0.00000 0.00000 -0.00145 -0.00146 1.92402 A26 1.95256 -0.00026 0.00000 -0.00236 -0.00236 1.95019 A27 1.92586 0.00001 0.00000 0.00028 0.00028 1.92614 A28 1.93217 0.00001 0.00000 0.00097 0.00097 1.93314 A29 1.87927 0.00013 0.00000 0.00099 0.00099 1.88026 A30 1.88587 0.00012 0.00000 0.00033 0.00033 1.88620 A31 1.88586 0.00000 0.00000 -0.00014 -0.00014 1.88572 A32 1.94528 -0.00001 0.00000 -0.00030 -0.00030 1.94498 A33 1.91110 0.00002 0.00000 0.00041 0.00041 1.91150 A34 1.92099 0.00001 0.00000 -0.00031 -0.00031 1.92068 A35 1.89952 -0.00001 0.00000 0.00014 0.00014 1.89967 A36 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A37 1.89014 -0.00001 0.00000 0.00008 0.00008 1.89022 A38 1.83739 0.00000 0.00000 -0.00028 -0.00029 1.83711 A39 1.62715 0.00001 0.00000 0.00130 0.00130 1.62845 A40 1.93932 -0.00086 0.00000 -0.00857 -0.00857 1.93074 A41 1.74714 -0.00021 0.00000 0.00094 0.00094 1.74808 D1 -1.19465 0.00000 0.00000 0.00592 0.00592 -1.18873 D2 1.05614 0.00002 0.00000 0.00674 0.00674 1.06289 D3 -3.12982 0.00000 0.00000 0.00462 0.00462 -3.12520 D4 0.91015 0.00000 0.00000 0.00491 0.00491 0.91507 D5 -3.12224 0.00002 0.00000 0.00573 0.00573 -3.11650 D6 -1.02501 0.00000 0.00000 0.00361 0.00361 -1.02140 D7 3.00282 0.00000 0.00000 0.00549 0.00549 3.00831 D8 -1.02957 0.00001 0.00000 0.00631 0.00631 -1.02326 D9 1.06766 -0.00001 0.00000 0.00419 0.00419 1.07184 D10 -1.44451 -0.00001 0.00000 -0.00453 -0.00453 -1.44904 D11 2.96661 -0.00007 0.00000 -0.00945 -0.00945 2.95716 D12 0.43854 0.00002 0.00000 -0.01408 -0.01409 0.42445 D13 2.60838 -0.00001 0.00000 -0.00523 -0.00523 2.60315 D14 0.73631 -0.00006 0.00000 -0.01015 -0.01014 0.72617 D15 -1.79176 0.00002 0.00000 -0.01478 -0.01479 -1.80655 D16 0.62053 0.00000 0.00000 -0.00374 -0.00374 0.61679 D17 -1.25154 -0.00005 0.00000 -0.00866 -0.00866 -1.26020 D18 2.50358 0.00003 0.00000 -0.01330 -0.01330 2.49027 D19 3.03146 0.00000 0.00000 0.00159 0.00159 3.03305 D20 -1.14906 0.00000 0.00000 0.00185 0.00185 -1.14721 D21 0.92683 0.00000 0.00000 0.00200 0.00200 0.92883 D22 -1.02724 0.00001 0.00000 0.00201 0.00201 -1.02523 D23 1.07543 0.00001 0.00000 0.00226 0.00226 1.07769 D24 -3.13186 0.00001 0.00000 0.00241 0.00242 -3.12945 D25 0.88586 0.00000 0.00000 0.00238 0.00238 0.88824 D26 2.98853 0.00000 0.00000 0.00264 0.00264 2.99116 D27 -1.21876 0.00000 0.00000 0.00279 0.00279 -1.21597 D28 1.22747 0.00003 0.00000 0.00390 0.00391 1.23138 D29 -0.82959 0.00001 0.00000 0.00349 0.00349 -0.82609 D30 -2.90977 0.00000 0.00000 0.00314 0.00314 -2.90663 D31 -0.35707 0.00003 0.00000 0.00306 0.00307 -0.35400 D32 1.69598 0.00009 0.00000 0.00421 0.00422 1.70020 D33 -2.36253 -0.00015 0.00000 -0.00142 -0.00143 -2.36396 D34 0.67702 0.00004 0.00000 0.02711 0.02712 0.70414 D35 -1.34073 0.00001 0.00000 0.02828 0.02828 -1.31244 D36 2.78417 0.00013 0.00000 0.03139 0.03140 2.81556 D37 -0.97550 0.00002 0.00000 0.02551 0.02551 -0.94999 D38 -2.99325 -0.00002 0.00000 0.02668 0.02668 -2.96658 D39 1.13164 0.00010 0.00000 0.02979 0.02979 1.16143 D40 -3.09532 0.00011 0.00000 0.03472 0.03472 -3.06060 D41 1.17011 0.00007 0.00000 0.03589 0.03589 1.20600 D42 -0.98818 0.00019 0.00000 0.03900 0.03900 -0.94917 D43 1.81737 -0.00010 0.00000 -0.04971 -0.04970 1.76767 D44 -2.82271 -0.00006 0.00000 -0.05338 -0.05341 -2.87612 D45 -0.70981 -0.00013 0.00000 -0.05574 -0.05573 -0.76554 D46 -0.11569 0.00000 0.00000 -0.00166 -0.00166 -0.11734 D47 1.10102 -0.00004 0.00000 -0.00285 -0.00285 1.09817 D48 -3.09034 -0.00004 0.00000 -0.00297 -0.00297 -3.09331 D49 -1.00348 -0.00003 0.00000 -0.00234 -0.00234 -1.00582 D50 -3.10512 -0.00004 0.00000 0.00036 0.00036 -3.10476 D51 -1.01330 -0.00004 0.00000 0.00025 0.00025 -1.01305 D52 1.07356 -0.00002 0.00000 0.00087 0.00087 1.07444 D53 -1.05088 0.00003 0.00000 -0.00021 -0.00021 -1.05109 D54 1.04095 0.00003 0.00000 -0.00033 -0.00033 1.04062 D55 3.12781 0.00004 0.00000 0.00030 0.00030 3.12811 D56 0.58651 0.00003 0.00000 -0.00159 -0.00159 0.58491 D57 2.27692 -0.00011 0.00000 -0.01736 -0.01736 2.25956 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.074596 0.001800 NO RMS Displacement 0.018202 0.001200 NO Predicted change in Energy=-2.764135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878316 1.133787 -0.688930 2 1 0 -1.482588 2.141719 -0.579071 3 1 0 -1.765511 0.828997 -1.726398 4 1 0 -2.938372 1.140850 -0.437751 5 6 0 -1.157103 0.178120 0.246660 6 6 0 0.338035 -0.022932 -0.187317 7 1 0 -0.126941 -0.925136 -1.047190 8 6 0 1.248391 -0.742270 0.767300 9 1 0 0.672514 -1.565796 1.190566 10 1 0 1.511178 -0.078721 1.594034 11 6 0 2.509822 -1.280297 0.101495 12 1 0 3.127473 -0.478076 -0.300242 13 1 0 3.111549 -1.833544 0.821082 14 1 0 2.257199 -1.954779 -0.716865 15 6 0 -1.333410 0.569013 1.702144 16 1 0 -0.907518 -0.177824 2.368874 17 1 0 -0.842441 1.524564 1.884586 18 1 0 -2.392490 0.678745 1.933780 19 8 0 -1.637365 -1.162469 0.113711 20 8 0 -1.184227 -1.591049 -1.123032 21 8 0 0.873511 1.000852 -0.920551 22 8 0 1.708263 1.842802 -0.087752 23 1 0 2.506498 1.874061 -0.624217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088393 0.000000 3 H 1.087181 1.766252 0.000000 4 H 1.089430 1.772292 1.770159 0.000000 5 C 1.519465 2.154877 2.164892 2.137331 0.000000 6 C 2.549867 2.855495 2.742163 3.485964 1.569776 7 H 2.726688 3.385634 2.494638 3.541731 1.988079 8 C 3.926384 4.193847 4.215568 4.746290 2.627658 9 H 4.162569 4.639154 4.493070 4.797483 2.698092 10 H 4.262718 4.314554 4.752464 5.041230 3.000185 11 C 5.070338 5.302142 5.105760 5.986281 3.948974 12 H 5.273244 5.309777 5.261526 6.279674 4.368900 13 H 5.998662 6.234520 6.112650 6.858077 4.753751 14 H 5.161638 5.548540 4.995074 6.054319 4.139457 15 C 2.516570 2.774816 3.465430 2.735334 1.517338 16 H 3.465968 3.794914 4.303614 3.706807 2.166283 17 H 2.801558 2.619213 3.791448 3.151732 2.143531 18 H 2.711096 3.046742 3.716528 2.477032 2.150158 19 O 2.444397 3.379580 2.714472 2.702223 1.430211 20 O 2.845160 3.783976 2.560969 3.318118 2.237577 21 O 2.764755 2.639960 2.764663 3.844885 2.482472 22 O 3.705087 3.242264 3.972413 4.712372 3.330664 23 H 4.447334 3.998310 4.533985 5.497178 4.129965 6 7 8 9 10 6 C 0.000000 7 H 1.330247 0.000000 8 C 1.502494 2.284153 0.000000 9 H 2.095440 2.461123 1.090406 0.000000 10 H 2.133680 3.221168 1.092174 1.754291 0.000000 11 C 2.526072 2.897954 1.524460 2.154829 2.160728 12 H 2.828582 3.368829 2.177245 3.071233 2.521939 13 H 3.462307 3.847527 2.159891 2.481351 2.497608 14 H 2.774103 2.617901 2.165783 2.510145 3.068615 15 C 2.591175 3.353638 3.042876 2.973693 2.919406 16 H 2.847720 3.582915 2.744374 2.410680 2.541710 17 H 2.842718 3.886938 3.280007 3.510993 2.862597 18 H 3.528055 4.073246 4.078722 3.870992 3.990966 19 O 2.300296 1.919739 2.988533 2.580277 3.644062 20 O 2.377359 1.251817 3.195530 2.966625 4.115191 21 O 1.368394 2.174022 2.455168 3.329399 2.809846 22 O 2.316981 3.456874 2.761375 3.784893 2.561151 23 H 2.914051 3.866447 3.219369 4.299947 3.118438 11 12 13 14 15 11 C 0.000000 12 H 1.089240 0.000000 13 H 1.089019 1.759237 0.000000 14 H 1.090164 1.763974 1.763489 0.000000 15 C 4.555487 5.000542 5.128958 5.011348 0.000000 16 H 4.246725 4.847215 4.614106 4.763905 1.087969 17 H 4.720628 4.954216 5.295467 5.336773 1.089685 18 H 5.588182 6.066225 6.151759 5.964979 1.089655 19 O 4.148879 4.831504 4.847979 4.060202 2.369291 20 O 3.904105 4.528405 4.721449 3.484349 3.559458 21 O 2.987596 2.766289 4.009476 3.269837 3.454782 22 O 3.229869 2.728696 4.038652 3.888282 3.752072 23 H 3.236764 2.454203 4.025085 3.838065 4.675468 16 17 18 19 20 16 H 0.000000 17 H 1.771128 0.000000 18 H 1.768660 1.766489 0.000000 19 O 2.566703 3.314823 2.696838 0.000000 20 O 3.777193 4.343919 3.994492 1.385116 0.000000 21 O 3.921946 3.329799 4.349451 3.471909 3.315605 22 O 4.118282 3.239982 4.717817 4.501718 4.607563 23 H 4.982402 4.199003 5.654397 5.190052 5.086969 21 22 23 21 O 0.000000 22 O 1.448877 0.000000 23 H 1.875354 0.962263 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861444 1.125796 -0.700100 2 1 0 -1.462572 2.132848 -0.593587 3 1 0 -1.745657 0.815555 -1.735623 4 1 0 -2.922443 1.137829 -0.453133 5 6 0 -1.147301 0.172161 0.242956 6 6 0 0.348803 -0.036285 -0.184151 7 1 0 -0.116002 -0.941023 -1.041451 8 6 0 1.252851 -0.754171 0.777527 9 1 0 0.672398 -1.573584 1.202523 10 1 0 1.514752 -0.087531 1.602053 11 6 0 2.514963 -1.299890 0.119316 12 1 0 3.137028 -0.501824 -0.283883 13 1 0 3.111897 -1.851744 0.843947 14 1 0 2.263154 -1.977458 -0.696743 15 6 0 -1.327920 0.570766 1.695817 16 1 0 -0.907299 -0.174310 2.367841 17 1 0 -0.834279 1.525455 1.875542 18 1 0 -2.387503 0.685367 1.922747 19 8 0 -1.631796 -1.167356 0.114637 20 8 0 -1.175341 -1.603559 -1.118215 21 8 0 0.890780 0.982014 -0.920241 22 8 0 1.725248 1.825060 -0.088266 23 1 0 2.525684 1.850883 -0.621732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6521417 1.0913850 0.9073642 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0676187021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0514830713 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000315 -0.000667 -0.001789 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 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) = -537.129092466 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 -0.000001201 -0.000005315 -0.000001564 2 1 -0.000011499 0.000000528 -0.000001315 3 1 0.000008323 0.000005697 0.000010086 4 1 0.000016772 0.000005244 -0.000002006 5 6 -0.000034958 -0.000049225 0.000107625 6 6 -0.000231713 -0.000194126 -0.000435763 7 1 0.000136482 -0.000036171 0.000135060 8 6 0.000034142 0.000107700 0.000028128 9 1 0.000009856 0.000011576 -0.000023876 10 1 -0.000014246 0.000048354 0.000014475 11 6 -0.000065350 -0.000127151 0.000016301 12 1 0.000079079 -0.000089937 -0.000035453 13 1 0.000004739 0.000022294 -0.000018754 14 1 0.000015231 0.000055271 -0.000005650 15 6 -0.000017014 0.000063871 -0.000006010 16 1 -0.000006022 0.000010960 -0.000005674 17 1 0.000005106 -0.000017996 -0.000005651 18 1 0.000007488 -0.000010738 0.000002449 19 8 0.000042343 0.000016886 0.000031429 20 8 -0.000094173 -0.000031990 -0.000070574 21 8 -0.000063911 -0.000019909 0.000259799 22 8 0.000082485 0.000186056 -0.000053203 23 1 0.000098044 0.000048123 0.000060141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435763 RMS 0.000089103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322261 RMS 0.000057700 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12049 0.00155 0.00184 0.00244 0.00247 Eigenvalues --- 0.00278 0.00514 0.00886 0.01508 0.02466 Eigenvalues --- 0.03181 0.03236 0.03574 0.03746 0.04279 Eigenvalues --- 0.04365 0.04434 0.04517 0.04568 0.04596 Eigenvalues --- 0.05504 0.06335 0.07064 0.07285 0.09756 Eigenvalues --- 0.10308 0.11547 0.12015 0.12107 0.12333 Eigenvalues --- 0.12984 0.14042 0.14307 0.14660 0.15042 Eigenvalues --- 0.15200 0.15736 0.16035 0.17671 0.19442 Eigenvalues --- 0.20954 0.21758 0.23219 0.25240 0.25999 Eigenvalues --- 0.26884 0.27559 0.28463 0.29962 0.31140 Eigenvalues --- 0.32418 0.32829 0.33019 0.33084 0.33217 Eigenvalues --- 0.33354 0.33437 0.33623 0.33897 0.33995 Eigenvalues --- 0.34150 0.44793 0.48960 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73908 0.57468 0.18687 0.11171 -0.08641 R10 A39 D34 D36 D35 1 -0.08029 0.07624 -0.06620 -0.06136 -0.06059 RFO step: Lambda0=5.874703618D-08 Lambda=-7.35793040D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00595098 RMS(Int)= 0.00003856 Iteration 2 RMS(Cart)= 0.00003941 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00000 0.00000 -0.00002 -0.00002 2.05675 R2 2.05447 -0.00001 0.00000 -0.00003 -0.00003 2.05445 R3 2.05872 -0.00002 0.00000 -0.00003 -0.00003 2.05869 R4 2.87137 -0.00001 0.00000 0.00008 0.00008 2.87146 R5 2.96645 0.00003 0.00000 -0.00012 -0.00012 2.96632 R6 2.86735 0.00000 0.00000 -0.00001 -0.00001 2.86734 R7 2.70271 -0.00001 0.00000 -0.00026 -0.00027 2.70244 R8 2.51380 -0.00004 0.00000 0.00050 0.00050 2.51430 R9 2.83930 0.00001 0.00000 0.00012 0.00012 2.83942 R10 2.58589 0.00006 0.00000 0.00060 0.00060 2.58649 R11 2.36559 0.00008 0.00000 -0.00020 -0.00020 2.36539 R12 2.06057 -0.00002 0.00000 -0.00014 -0.00014 2.06042 R13 2.06391 0.00004 0.00000 -0.00004 -0.00004 2.06387 R14 2.88081 0.00010 0.00000 0.00034 0.00034 2.88115 R15 2.05837 -0.00001 0.00000 0.00023 0.00023 2.05859 R16 2.05795 -0.00002 0.00000 -0.00005 -0.00005 2.05790 R17 2.06011 -0.00003 0.00000 -0.00010 -0.00010 2.06001 R18 2.05596 -0.00001 0.00000 -0.00001 -0.00001 2.05596 R19 2.05921 -0.00002 0.00000 -0.00004 -0.00004 2.05917 R20 2.05915 -0.00001 0.00000 -0.00002 -0.00002 2.05913 R21 2.61749 0.00002 0.00000 0.00069 0.00069 2.61818 R22 2.73798 0.00024 0.00000 -0.00145 -0.00145 2.73653 R23 1.81841 0.00005 0.00000 0.00013 0.00013 1.81855 A1 1.89465 0.00000 0.00000 -0.00001 -0.00001 1.89464 A2 1.90129 -0.00001 0.00000 -0.00008 -0.00008 1.90121 A3 1.92594 0.00001 0.00000 0.00007 0.00007 1.92601 A4 1.89948 0.00000 0.00000 -0.00002 -0.00002 1.89946 A5 1.94122 -0.00001 0.00000 0.00011 0.00011 1.94133 A6 1.90071 0.00000 0.00000 -0.00008 -0.00008 1.90064 A7 1.94165 -0.00001 0.00000 -0.00002 -0.00002 1.94163 A8 1.95353 -0.00002 0.00000 -0.00020 -0.00020 1.95333 A9 1.95294 0.00002 0.00000 0.00002 0.00002 1.95296 A10 1.99199 0.00003 0.00000 -0.00016 -0.00016 1.99184 A11 1.74577 -0.00002 0.00000 -0.00024 -0.00024 1.74553 A12 1.86672 0.00001 0.00000 0.00063 0.00063 1.86735 A13 1.50339 0.00003 0.00000 0.00009 0.00009 1.50348 A14 2.05190 -0.00003 0.00000 -0.00017 -0.00017 2.05173 A15 2.00979 0.00002 0.00000 -0.00069 -0.00069 2.00910 A16 1.87315 -0.00005 0.00000 -0.00181 -0.00181 1.87134 A17 1.87322 0.00008 0.00000 0.00358 0.00358 1.87680 A18 2.05053 -0.00002 0.00000 -0.00030 -0.00030 2.05023 A19 2.33945 0.00001 0.00000 -0.00034 -0.00034 2.33911 A20 1.86316 -0.00004 0.00000 -0.00008 -0.00008 1.86308 A21 1.91331 -0.00006 0.00000 -0.00004 -0.00004 1.91327 A22 1.97451 0.00012 0.00000 0.00007 0.00007 1.97458 A23 1.86721 0.00003 0.00000 0.00055 0.00055 1.86776 A24 1.91771 -0.00009 0.00000 -0.00125 -0.00125 1.91645 A25 1.92402 0.00004 0.00000 0.00075 0.00075 1.92477 A26 1.95019 0.00017 0.00000 0.00142 0.00142 1.95161 A27 1.92614 -0.00001 0.00000 0.00010 0.00010 1.92624 A28 1.93314 -0.00002 0.00000 -0.00026 -0.00026 1.93288 A29 1.88026 -0.00008 0.00000 -0.00073 -0.00073 1.87953 A30 1.88620 -0.00008 0.00000 -0.00079 -0.00079 1.88542 A31 1.88572 0.00001 0.00000 0.00020 0.00020 1.88592 A32 1.94498 0.00000 0.00000 0.00006 0.00006 1.94504 A33 1.91150 -0.00001 0.00000 -0.00016 -0.00016 1.91135 A34 1.92068 0.00000 0.00000 0.00008 0.00008 1.92076 A35 1.89967 0.00000 0.00000 -0.00007 -0.00007 1.89960 A36 1.89582 -0.00001 0.00000 -0.00003 -0.00003 1.89579 A37 1.89022 0.00001 0.00000 0.00011 0.00011 1.89033 A38 1.83711 0.00004 0.00000 -0.00014 -0.00014 1.83696 A39 1.62845 -0.00003 0.00000 -0.00010 -0.00010 1.62835 A40 1.93074 0.00032 0.00000 0.00216 0.00216 1.93290 A41 1.74808 0.00020 0.00000 0.00177 0.00177 1.74985 D1 -1.18873 -0.00001 0.00000 -0.00201 -0.00201 -1.19074 D2 1.06289 0.00000 0.00000 -0.00241 -0.00241 1.06048 D3 -3.12520 0.00000 0.00000 -0.00172 -0.00172 -3.12692 D4 0.91507 -0.00001 0.00000 -0.00190 -0.00190 0.91317 D5 -3.11650 0.00000 0.00000 -0.00229 -0.00229 -3.11879 D6 -1.02140 0.00000 0.00000 -0.00160 -0.00160 -1.02301 D7 3.00831 -0.00001 0.00000 -0.00191 -0.00191 3.00641 D8 -1.02326 0.00000 0.00000 -0.00230 -0.00230 -1.02556 D9 1.07184 0.00001 0.00000 -0.00161 -0.00161 1.07023 D10 -1.44904 -0.00004 0.00000 0.00081 0.00081 -1.44822 D11 2.95716 0.00000 0.00000 0.00283 0.00283 2.95999 D12 0.42445 0.00007 0.00000 0.00477 0.00477 0.42922 D13 2.60315 -0.00002 0.00000 0.00124 0.00124 2.60439 D14 0.72617 0.00002 0.00000 0.00326 0.00326 0.72942 D15 -1.80655 0.00009 0.00000 0.00519 0.00519 -1.80136 D16 0.61679 -0.00003 0.00000 0.00070 0.00070 0.61749 D17 -1.26020 0.00001 0.00000 0.00272 0.00272 -1.25748 D18 2.49027 0.00008 0.00000 0.00465 0.00465 2.49493 D19 3.03305 0.00001 0.00000 -0.00089 -0.00089 3.03216 D20 -1.14721 0.00000 0.00000 -0.00104 -0.00104 -1.14825 D21 0.92883 0.00001 0.00000 -0.00095 -0.00095 0.92789 D22 -1.02523 0.00000 0.00000 -0.00122 -0.00122 -1.02645 D23 1.07769 -0.00001 0.00000 -0.00137 -0.00137 1.07632 D24 -3.12945 0.00000 0.00000 -0.00128 -0.00128 -3.13073 D25 0.88824 0.00000 0.00000 -0.00122 -0.00122 0.88702 D26 2.99116 -0.00001 0.00000 -0.00137 -0.00137 2.98980 D27 -1.21597 0.00000 0.00000 -0.00128 -0.00128 -1.21725 D28 1.23138 0.00001 0.00000 -0.00087 -0.00087 1.23051 D29 -0.82609 0.00002 0.00000 -0.00073 -0.00073 -0.82682 D30 -2.90663 -0.00001 0.00000 -0.00068 -0.00068 -2.90731 D31 -0.35400 0.00004 0.00000 -0.00046 -0.00046 -0.35446 D32 1.70020 0.00001 0.00000 -0.00076 -0.00076 1.69943 D33 -2.36396 0.00001 0.00000 -0.00002 -0.00003 -2.36399 D34 0.70414 -0.00001 0.00000 -0.00752 -0.00752 0.69662 D35 -1.31244 0.00001 0.00000 -0.00810 -0.00810 -1.32054 D36 2.81556 -0.00008 0.00000 -0.00909 -0.00909 2.80647 D37 -0.94999 0.00000 0.00000 -0.00657 -0.00657 -0.95656 D38 -2.96658 0.00002 0.00000 -0.00715 -0.00715 -2.97373 D39 1.16143 -0.00008 0.00000 -0.00814 -0.00814 1.15329 D40 -3.06060 -0.00006 0.00000 -0.00963 -0.00963 -3.07023 D41 1.20600 -0.00004 0.00000 -0.01021 -0.01021 1.19579 D42 -0.94917 -0.00014 0.00000 -0.01121 -0.01121 -0.96038 D43 1.76767 -0.00010 0.00000 0.00371 0.00371 1.77138 D44 -2.87612 -0.00002 0.00000 0.00534 0.00534 -2.87078 D45 -0.76554 -0.00003 0.00000 0.00559 0.00559 -0.75995 D46 -0.11734 -0.00003 0.00000 0.00008 0.00008 -0.11727 D47 1.09817 0.00003 0.00000 0.00186 0.00186 1.10003 D48 -3.09331 0.00004 0.00000 0.00194 0.00194 -3.09137 D49 -1.00582 0.00003 0.00000 0.00208 0.00208 -1.00374 D50 -3.10476 -0.00001 0.00000 0.00093 0.00093 -3.10383 D51 -1.01305 0.00000 0.00000 0.00101 0.00101 -1.01204 D52 1.07444 -0.00001 0.00000 0.00115 0.00116 1.07559 D53 -1.05109 -0.00001 0.00000 0.00129 0.00129 -1.04980 D54 1.04062 0.00000 0.00000 0.00137 0.00137 1.04199 D55 3.12811 -0.00001 0.00000 0.00152 0.00152 3.12962 D56 0.58491 0.00001 0.00000 0.00048 0.00048 0.58539 D57 2.25956 -0.00004 0.00000 -0.02593 -0.02593 2.23363 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.025924 0.001800 NO RMS Displacement 0.005950 0.001200 NO Predicted change in Energy=-3.655635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881055 1.130835 -0.689799 2 1 0 -1.489796 2.140441 -0.579382 3 1 0 -1.765778 0.826669 -1.727163 4 1 0 -2.941409 1.133405 -0.439869 5 6 0 -1.156993 0.178106 0.246656 6 6 0 0.338691 -0.018808 -0.187104 7 1 0 -0.123644 -0.922565 -1.047178 8 6 0 1.250131 -0.737941 0.766733 9 1 0 0.673373 -1.558705 1.193949 10 1 0 1.517641 -0.072609 1.590484 11 6 0 2.507231 -1.283104 0.098135 12 1 0 3.128276 -0.485482 -0.307831 13 1 0 3.108743 -1.837518 0.816962 14 1 0 2.248804 -1.958000 -0.717998 15 6 0 -1.334237 0.570264 1.701681 16 1 0 -0.907024 -0.174982 2.369340 17 1 0 -0.844952 1.526869 1.883003 18 1 0 -2.393523 0.678302 1.933128 19 8 0 -1.632895 -1.163975 0.114595 20 8 0 -1.178895 -1.591547 -1.122586 21 8 0 0.872196 1.009278 -0.916334 22 8 0 1.708935 1.848392 -0.084003 23 1 0 2.514332 1.863291 -0.610498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088384 0.000000 3 H 1.087166 1.766229 0.000000 4 H 1.089414 1.772220 1.770120 0.000000 5 C 1.519510 2.154961 2.164998 2.137301 0.000000 6 C 2.549835 2.856502 2.741423 3.485763 1.569711 7 H 2.726292 3.386327 2.493753 3.540570 1.988289 8 C 3.926594 4.195749 4.214644 4.746244 2.627521 9 H 4.160197 4.637638 4.491366 4.794108 2.695202 10 H 4.266042 4.318633 4.753559 5.045784 3.003731 11 C 5.070010 5.306214 5.103083 5.984700 3.947623 12 H 5.277479 5.319380 5.261939 6.283256 4.371651 13 H 5.998294 6.238629 6.109944 6.856409 4.752314 14 H 5.157270 5.549195 4.988954 6.047516 4.134363 15 C 2.516432 2.773609 3.465392 2.736122 1.517333 16 H 3.465866 3.794175 4.303731 3.707054 2.166319 17 H 2.801725 2.618327 3.790976 3.153677 2.143400 18 H 2.710564 3.044220 3.716693 2.477581 2.150206 19 O 2.444338 3.379533 2.715215 2.701406 1.430071 20 O 2.844591 3.784106 2.560803 3.316311 2.237627 21 O 2.765228 2.640468 2.765808 3.845258 2.482137 22 O 3.710783 3.250011 3.977125 4.718426 3.333577 23 H 4.456704 4.013829 4.543222 5.506992 4.129551 6 7 8 9 10 6 C 0.000000 7 H 1.330510 0.000000 8 C 1.502558 2.282897 0.000000 9 H 2.095377 2.462227 1.090329 0.000000 10 H 2.133691 3.220793 1.092152 1.754568 0.000000 11 C 2.526335 2.891925 1.524639 2.154019 2.161409 12 H 2.830926 3.363429 2.178497 3.071433 2.523531 13 H 3.462519 3.841937 2.160099 2.480097 2.498969 14 H 2.773237 2.609405 2.165714 2.509375 3.068939 15 C 2.590985 3.354147 3.043762 2.969983 2.925553 16 H 2.848087 3.584015 2.745650 2.407050 2.548745 17 H 2.841737 3.886640 3.280975 3.507260 2.868055 18 H 3.527937 4.073984 4.079514 3.867355 3.997309 19 O 2.299909 1.919853 2.986408 2.576760 3.646260 20 O 2.377330 1.251710 3.193483 2.966195 4.115730 21 O 1.368710 2.177346 2.455265 3.329770 2.805569 22 O 2.318326 3.458938 2.761046 3.783367 2.555532 23 H 2.907744 3.861425 3.203339 4.284300 3.096034 11 12 13 14 15 11 C 0.000000 12 H 1.089360 0.000000 13 H 1.088992 1.758846 0.000000 14 H 1.090111 1.763524 1.763551 0.000000 15 C 4.556666 5.006672 5.130323 5.008508 0.000000 16 H 4.247757 4.852556 4.615224 4.761309 1.087966 17 H 4.724280 4.963451 5.299740 5.336744 1.089666 18 H 5.588532 6.071783 6.152244 5.960684 1.089645 19 O 4.141872 4.827789 4.840466 4.048614 2.369731 20 O 3.895230 4.520943 4.712344 3.470893 3.560062 21 O 2.992908 2.773892 4.013814 3.277061 3.451823 22 O 3.236776 2.740729 4.044395 3.896413 3.752756 23 H 3.225215 2.446481 4.010855 3.832014 4.672214 16 17 18 19 20 16 H 0.000000 17 H 1.771066 0.000000 18 H 1.768630 1.766537 0.000000 19 O 2.566879 3.314930 2.698073 0.000000 20 O 3.778110 4.343915 3.995613 1.385479 0.000000 21 O 3.919662 3.324572 4.346711 3.472942 3.318705 22 O 4.117787 3.239571 4.718907 4.503513 4.609924 23 H 4.973899 4.197084 5.653430 5.185518 5.083116 21 22 23 21 O 0.000000 22 O 1.448109 0.000000 23 H 1.876029 0.962333 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864320 1.120358 -0.704548 2 1 0 -1.469474 2.129234 -0.600412 3 1 0 -1.746256 0.807720 -1.739076 4 1 0 -2.925611 1.129050 -0.458766 5 6 0 -1.147671 0.172051 0.242044 6 6 0 0.348878 -0.034121 -0.184368 7 1 0 -0.113731 -0.942673 -1.039226 8 6 0 1.253765 -0.749446 0.778529 9 1 0 0.672102 -1.564595 1.209827 10 1 0 1.520744 -0.078821 1.598150 11 6 0 2.511253 -1.304728 0.119051 12 1 0 3.137028 -0.512731 -0.290648 13 1 0 3.107778 -1.855935 0.844470 14 1 0 2.253290 -1.984894 -0.692843 15 6 0 -1.328960 0.576154 1.693297 16 1 0 -0.907294 -0.165584 2.368346 17 1 0 -0.836574 1.532193 1.869125 18 1 0 -2.388692 0.690164 1.919785 19 8 0 -1.628399 -1.169121 0.118504 20 8 0 -1.171338 -1.608044 -1.113565 21 8 0 0.889278 0.986176 -0.919438 22 8 0 1.726136 1.828394 -0.090367 23 1 0 2.533609 1.836036 -0.613829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6502999 1.0925203 0.9069482 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0430224620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0268787177 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001137 0.000053 -0.000202 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 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) = -537.129096090 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 0.000007251 0.000002846 0.000003080 2 1 -0.000003195 -0.000001164 -0.000001359 3 1 0.000000132 0.000000963 0.000002652 4 1 0.000005333 0.000002132 0.000001129 5 6 -0.000031883 -0.000045859 0.000010654 6 6 -0.000057186 0.000010361 -0.000065918 7 1 0.000000025 -0.000016340 0.000017435 8 6 0.000010893 -0.000003945 -0.000019164 9 1 -0.000003035 0.000009191 -0.000000889 10 1 -0.000017251 0.000006974 0.000009303 11 6 0.000000508 -0.000006854 0.000004797 12 1 0.000005051 -0.000002070 -0.000024363 13 1 -0.000004326 0.000001136 -0.000000041 14 1 0.000002434 0.000007852 0.000002628 15 6 0.000001951 0.000009415 -0.000003054 16 1 0.000003650 0.000003870 -0.000002908 17 1 -0.000001408 -0.000002499 -0.000001679 18 1 0.000003355 -0.000004539 0.000000388 19 8 0.000021525 0.000013464 -0.000029295 20 8 0.000006168 0.000040285 0.000041458 21 8 -0.000105367 -0.000172467 -0.000049755 22 8 0.000124976 0.000120286 0.000085671 23 1 0.000030399 0.000026963 0.000019232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172467 RMS 0.000038317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235638 RMS 0.000025431 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12055 0.00162 0.00185 0.00239 0.00264 Eigenvalues --- 0.00323 0.00515 0.00904 0.01495 0.02463 Eigenvalues --- 0.03176 0.03236 0.03580 0.03748 0.04279 Eigenvalues --- 0.04365 0.04434 0.04518 0.04568 0.04596 Eigenvalues --- 0.05504 0.06335 0.07063 0.07286 0.09754 Eigenvalues --- 0.10307 0.11550 0.12015 0.12110 0.12333 Eigenvalues --- 0.12986 0.14045 0.14310 0.14668 0.15041 Eigenvalues --- 0.15210 0.15736 0.16037 0.17670 0.19444 Eigenvalues --- 0.20951 0.21759 0.23259 0.25241 0.26002 Eigenvalues --- 0.26886 0.27559 0.28483 0.29968 0.31141 Eigenvalues --- 0.32419 0.32829 0.33019 0.33084 0.33217 Eigenvalues --- 0.33354 0.33437 0.33623 0.33898 0.33995 Eigenvalues --- 0.34150 0.44832 0.48962 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73909 0.57464 0.18684 0.11199 -0.08643 R10 A39 D34 D36 D35 1 -0.08025 0.07631 -0.06672 -0.06190 -0.06118 RFO step: Lambda0=1.754817965D-09 Lambda=-5.59156817D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091942 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R2 2.05445 0.00000 0.00000 -0.00001 -0.00001 2.05444 R3 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05868 R4 2.87146 -0.00001 0.00000 -0.00003 -0.00003 2.87142 R5 2.96632 0.00001 0.00000 0.00007 0.00007 2.96639 R6 2.86734 -0.00001 0.00000 -0.00004 -0.00004 2.86730 R7 2.70244 -0.00003 0.00000 -0.00013 -0.00013 2.70232 R8 2.51430 -0.00002 0.00000 -0.00004 -0.00004 2.51426 R9 2.83942 -0.00003 0.00000 0.00002 0.00002 2.83944 R10 2.58649 -0.00003 0.00000 -0.00035 -0.00035 2.58614 R11 2.36539 -0.00002 0.00000 -0.00025 -0.00025 2.36514 R12 2.06042 -0.00001 0.00000 -0.00001 -0.00001 2.06041 R13 2.06387 0.00001 0.00000 0.00002 0.00002 2.06389 R14 2.88115 0.00001 0.00000 -0.00002 -0.00002 2.88113 R15 2.05859 0.00001 0.00000 0.00003 0.00003 2.05863 R16 2.05790 0.00000 0.00000 -0.00002 -0.00002 2.05788 R17 2.06001 -0.00001 0.00000 -0.00002 -0.00002 2.05999 R18 2.05596 0.00000 0.00000 -0.00001 -0.00001 2.05594 R19 2.05917 0.00000 0.00000 -0.00003 -0.00003 2.05914 R20 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 R21 2.61818 -0.00004 0.00000 -0.00030 -0.00030 2.61788 R22 2.73653 0.00024 0.00000 0.00141 0.00141 2.73794 R23 1.81855 0.00001 0.00000 0.00003 0.00003 1.81857 A1 1.89464 0.00000 0.00000 -0.00002 -0.00002 1.89462 A2 1.90121 0.00000 0.00000 -0.00002 -0.00002 1.90119 A3 1.92601 0.00000 0.00000 -0.00002 -0.00002 1.92600 A4 1.89946 0.00000 0.00000 0.00003 0.00003 1.89949 A5 1.94133 0.00000 0.00000 -0.00003 -0.00003 1.94130 A6 1.90064 0.00000 0.00000 0.00005 0.00005 1.90068 A7 1.94163 0.00000 0.00000 -0.00009 -0.00009 1.94154 A8 1.95333 0.00000 0.00000 -0.00001 -0.00001 1.95332 A9 1.95296 0.00000 0.00000 0.00010 0.00010 1.95306 A10 1.99184 0.00000 0.00000 -0.00001 -0.00001 1.99182 A11 1.74553 0.00000 0.00000 -0.00005 -0.00005 1.74548 A12 1.86735 0.00000 0.00000 0.00007 0.00007 1.86743 A13 1.50348 0.00000 0.00000 0.00004 0.00004 1.50352 A14 2.05173 0.00000 0.00000 -0.00002 -0.00002 2.05171 A15 2.00910 0.00004 0.00000 0.00043 0.00043 2.00953 A16 1.87134 0.00000 0.00000 -0.00009 -0.00009 1.87125 A17 1.87680 0.00002 0.00000 0.00010 0.00010 1.87691 A18 2.05023 -0.00004 0.00000 -0.00037 -0.00037 2.04985 A19 2.33911 -0.00001 0.00000 -0.00010 -0.00010 2.33900 A20 1.86308 0.00000 0.00000 0.00017 0.00017 1.86325 A21 1.91327 -0.00001 0.00000 -0.00021 -0.00021 1.91306 A22 1.97458 -0.00002 0.00000 -0.00015 -0.00015 1.97443 A23 1.86776 -0.00001 0.00000 -0.00007 -0.00007 1.86769 A24 1.91645 0.00001 0.00000 0.00009 0.00009 1.91654 A25 1.92477 0.00002 0.00000 0.00017 0.00017 1.92494 A26 1.95161 0.00002 0.00000 0.00008 0.00008 1.95169 A27 1.92624 0.00000 0.00000 0.00005 0.00005 1.92629 A28 1.93288 0.00000 0.00000 -0.00006 -0.00006 1.93281 A29 1.87953 0.00000 0.00000 0.00008 0.00008 1.87961 A30 1.88542 -0.00001 0.00000 -0.00018 -0.00018 1.88523 A31 1.88592 0.00000 0.00000 0.00003 0.00003 1.88595 A32 1.94504 0.00000 0.00000 0.00005 0.00005 1.94509 A33 1.91135 0.00000 0.00000 -0.00003 -0.00003 1.91132 A34 1.92076 0.00000 0.00000 -0.00004 -0.00004 1.92072 A35 1.89960 0.00000 0.00000 -0.00001 -0.00001 1.89959 A36 1.89579 0.00000 0.00000 -0.00002 -0.00002 1.89576 A37 1.89033 0.00000 0.00000 0.00005 0.00005 1.89039 A38 1.83696 0.00000 0.00000 -0.00002 -0.00002 1.83694 A39 1.62835 0.00001 0.00000 0.00016 0.00016 1.62851 A40 1.93290 0.00005 0.00000 -0.00018 -0.00018 1.93272 A41 1.74985 0.00008 0.00000 0.00004 0.00004 1.74989 D1 -1.19074 0.00000 0.00000 0.00055 0.00055 -1.19019 D2 1.06048 0.00000 0.00000 0.00045 0.00045 1.06093 D3 -3.12692 0.00000 0.00000 0.00060 0.00060 -3.12631 D4 0.91317 0.00000 0.00000 0.00050 0.00050 0.91367 D5 -3.11879 0.00000 0.00000 0.00040 0.00040 -3.11840 D6 -1.02301 0.00000 0.00000 0.00055 0.00055 -1.02245 D7 3.00641 0.00000 0.00000 0.00056 0.00056 3.00696 D8 -1.02556 0.00000 0.00000 0.00045 0.00045 -1.02510 D9 1.07023 0.00000 0.00000 0.00061 0.00061 1.07084 D10 -1.44822 -0.00001 0.00000 -0.00018 -0.00018 -1.44840 D11 2.95999 -0.00001 0.00000 -0.00009 -0.00009 2.95991 D12 0.42922 0.00001 0.00000 -0.00001 -0.00001 0.42920 D13 2.60439 0.00000 0.00000 -0.00007 -0.00007 2.60432 D14 0.72942 0.00000 0.00000 0.00002 0.00002 0.72944 D15 -1.80136 0.00002 0.00000 0.00009 0.00009 -1.80126 D16 0.61749 0.00000 0.00000 -0.00013 -0.00013 0.61736 D17 -1.25748 0.00000 0.00000 -0.00004 -0.00004 -1.25752 D18 2.49493 0.00002 0.00000 0.00004 0.00004 2.49497 D19 3.03216 0.00000 0.00000 0.00139 0.00139 3.03355 D20 -1.14825 0.00000 0.00000 0.00140 0.00140 -1.14686 D21 0.92789 0.00000 0.00000 0.00142 0.00142 0.92930 D22 -1.02645 0.00000 0.00000 0.00125 0.00125 -1.02521 D23 1.07632 0.00000 0.00000 0.00125 0.00125 1.07757 D24 -3.13073 0.00000 0.00000 0.00127 0.00127 -3.12946 D25 0.88702 0.00000 0.00000 0.00123 0.00123 0.88825 D26 2.98980 0.00000 0.00000 0.00123 0.00123 2.99103 D27 -1.21725 0.00000 0.00000 0.00125 0.00125 -1.21600 D28 1.23051 0.00000 0.00000 -0.00007 -0.00007 1.23044 D29 -0.82682 0.00000 0.00000 0.00002 0.00002 -0.82679 D30 -2.90731 0.00001 0.00000 0.00003 0.00003 -2.90728 D31 -0.35446 0.00001 0.00000 0.00031 0.00031 -0.35414 D32 1.69943 0.00001 0.00000 0.00030 0.00030 1.69973 D33 -2.36399 -0.00003 0.00000 -0.00015 -0.00015 -2.36414 D34 0.69662 -0.00001 0.00000 0.00028 0.00028 0.69690 D35 -1.32054 0.00000 0.00000 0.00037 0.00037 -1.32017 D36 2.80647 -0.00001 0.00000 0.00041 0.00041 2.80689 D37 -0.95656 0.00000 0.00000 0.00030 0.00030 -0.95627 D38 -2.97373 0.00000 0.00000 0.00039 0.00039 -2.97334 D39 1.15329 0.00000 0.00000 0.00043 0.00043 1.15372 D40 -3.07023 0.00000 0.00000 0.00049 0.00049 -3.06974 D41 1.19579 0.00001 0.00000 0.00058 0.00058 1.19637 D42 -0.96038 0.00000 0.00000 0.00062 0.00062 -0.95976 D43 1.77138 -0.00001 0.00000 -0.00254 -0.00254 1.76884 D44 -2.87078 0.00000 0.00000 -0.00229 -0.00229 -2.87307 D45 -0.75995 -0.00001 0.00000 -0.00259 -0.00259 -0.76254 D46 -0.11727 -0.00001 0.00000 -0.00033 -0.00033 -0.11760 D47 1.10003 -0.00001 0.00000 -0.00158 -0.00158 1.09845 D48 -3.09137 0.00000 0.00000 -0.00139 -0.00139 -3.09276 D49 -1.00374 0.00000 0.00000 -0.00136 -0.00136 -1.00510 D50 -3.10383 -0.00001 0.00000 -0.00140 -0.00140 -3.10522 D51 -1.01204 0.00000 0.00000 -0.00121 -0.00121 -1.01325 D52 1.07559 0.00000 0.00000 -0.00118 -0.00118 1.07442 D53 -1.04980 0.00000 0.00000 -0.00133 -0.00133 -1.05113 D54 1.04199 0.00001 0.00000 -0.00114 -0.00114 1.04085 D55 3.12962 0.00000 0.00000 -0.00111 -0.00111 3.12851 D56 0.58539 0.00001 0.00000 0.00018 0.00018 0.58557 D57 2.23363 0.00001 0.00000 0.00070 0.00070 2.23433 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004556 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.787010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880763 1.130912 -0.689958 2 1 0 -1.488828 2.140300 -0.580029 3 1 0 -1.765992 0.826313 -1.727246 4 1 0 -2.941027 1.134269 -0.439682 5 6 0 -1.156964 0.178077 0.246565 6 6 0 0.338672 -0.019214 -0.187322 7 1 0 -0.123864 -0.923085 -1.047131 8 6 0 1.250038 -0.738395 0.766562 9 1 0 0.673380 -1.559191 1.193837 10 1 0 1.517327 -0.072940 1.590302 11 6 0 2.507166 -1.283347 0.097869 12 1 0 3.127435 -0.485760 -0.309396 13 1 0 3.109454 -1.836647 0.816889 14 1 0 2.248725 -1.959183 -0.717470 15 6 0 -1.333963 0.570509 1.701523 16 1 0 -0.905740 -0.174068 2.369269 17 1 0 -0.845545 1.527647 1.882294 18 1 0 -2.393261 0.677536 1.933358 19 8 0 -1.633085 -1.163873 0.114693 20 8 0 -1.179276 -1.591589 -1.122331 21 8 0 0.872782 1.008267 -0.916616 22 8 0 1.707587 1.849296 -0.082976 23 1 0 2.513894 1.864781 -0.608087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088376 0.000000 3 H 1.087161 1.766208 0.000000 4 H 1.089408 1.772196 1.770132 0.000000 5 C 1.519492 2.154927 2.164961 2.137316 0.000000 6 C 2.549770 2.856130 2.741513 3.485777 1.569748 7 H 2.726384 3.386095 2.493899 3.540919 1.988342 8 C 3.926535 4.195424 4.214716 4.746254 2.627542 9 H 4.160407 4.637669 4.491536 4.794482 2.695475 10 H 4.265661 4.318071 4.753416 5.045306 3.003410 11 C 5.069837 5.305551 5.103096 5.984701 3.947622 12 H 5.276410 5.317830 5.260937 6.282333 4.371023 13 H 5.998271 6.237923 6.110151 6.856649 4.752547 14 H 5.157724 5.549230 4.989648 6.048152 4.134727 15 C 2.516391 2.773753 3.465334 2.735917 1.517311 16 H 3.465907 3.794028 4.303746 3.707337 2.166331 17 H 2.800992 2.617669 3.790498 3.152358 2.143345 18 H 2.711087 3.045454 3.716937 2.477897 2.150153 19 O 2.444350 3.379498 2.715004 2.701759 1.430004 20 O 2.844476 3.783769 2.560548 3.316637 2.237430 21 O 2.765579 2.640453 2.766471 3.845580 2.482353 22 O 3.709550 3.247894 3.976918 4.716791 3.332750 23 H 4.456263 4.012291 4.544046 5.506194 4.129237 6 7 8 9 10 6 C 0.000000 7 H 1.330487 0.000000 8 C 1.502566 2.282806 0.000000 9 H 2.095509 2.462147 1.090323 0.000000 10 H 2.133556 3.220607 1.092163 1.754528 0.000000 11 C 2.526209 2.891909 1.524629 2.154067 2.161533 12 H 2.830153 3.362507 2.178561 3.071538 2.524227 13 H 3.462475 3.842332 2.160119 2.480630 2.498739 14 H 2.773597 2.609858 2.165652 2.508944 3.068985 15 C 2.590987 3.354141 3.043755 2.970318 2.925106 16 H 2.847578 3.583873 2.744907 2.407037 2.547208 17 H 2.842263 3.886958 3.281962 3.508514 2.868850 18 H 3.527918 4.073753 4.079204 3.867057 3.996699 19 O 2.299844 1.919782 2.986363 2.576938 3.645909 20 O 2.377135 1.251577 3.193340 2.966145 4.115378 21 O 1.368525 2.177260 2.454840 3.329506 2.805189 22 O 2.318652 3.459755 2.761740 3.783862 2.555592 23 H 2.908276 3.862994 3.203672 4.284624 3.095291 11 12 13 14 15 11 C 0.000000 12 H 1.089378 0.000000 13 H 1.088981 1.758902 0.000000 14 H 1.090102 1.763415 1.763555 0.000000 15 C 4.556617 5.006352 5.130392 5.008644 0.000000 16 H 4.247080 4.851690 4.614741 4.760803 1.087959 17 H 4.725096 4.964059 5.300526 5.337721 1.089652 18 H 5.588226 6.071350 6.152031 5.960471 1.089640 19 O 4.142009 4.827239 4.841217 4.048884 2.369722 20 O 3.895350 4.520119 4.713155 3.471344 3.559880 21 O 2.991971 2.772056 4.012639 3.276986 3.451956 22 O 3.238130 2.742210 4.044893 3.898708 3.751100 23 H 3.226318 2.447589 4.010713 3.834707 4.670700 16 17 18 19 20 16 H 0.000000 17 H 1.771045 0.000000 18 H 1.768606 1.766556 0.000000 19 O 2.567461 3.314953 2.697442 0.000000 20 O 3.778288 4.343821 3.994987 1.385320 0.000000 21 O 3.918941 3.325101 4.347272 3.472918 3.318510 22 O 4.115457 3.237936 4.717582 4.503149 4.610198 23 H 4.971464 4.195413 5.652315 5.185807 5.084332 21 22 23 21 O 0.000000 22 O 1.448856 0.000000 23 H 1.876713 0.962347 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864122 1.119968 -0.705072 2 1 0 -1.468696 2.128709 -0.601913 3 1 0 -1.746628 0.806444 -1.739392 4 1 0 -2.925299 1.129449 -0.458857 5 6 0 -1.147548 0.172062 0.241952 6 6 0 0.348935 -0.034522 -0.184628 7 1 0 -0.113860 -0.943621 -1.038768 8 6 0 1.253912 -0.749362 0.778556 9 1 0 0.672475 -1.564408 1.210336 10 1 0 1.520673 -0.078214 1.597836 11 6 0 2.511428 -1.304599 0.119117 12 1 0 3.136309 -0.512763 -0.292299 13 1 0 3.108857 -1.854300 0.844918 14 1 0 2.253442 -1.986092 -0.691643 15 6 0 -1.328500 0.577076 1.692969 16 1 0 -0.905682 -0.163646 2.368402 17 1 0 -0.837064 1.533778 1.867761 18 1 0 -2.388242 0.690067 1.919899 19 8 0 -1.628364 -1.169084 0.119250 20 8 0 -1.171562 -1.608658 -1.112504 21 8 0 0.889762 0.984892 -0.920267 22 8 0 1.724675 1.829507 -0.090369 23 1 0 2.533006 1.837592 -0.612526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500850 1.0927448 0.9069826 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0457647552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0296203495 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000037 -0.000052 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 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) = -537.129096314 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 -0.000000967 0.000000165 -0.000000555 2 1 0.000000420 0.000001878 0.000000159 3 1 -0.000000022 0.000000538 -0.000000875 4 1 -0.000000654 0.000001286 -0.000000154 5 6 0.000006462 0.000014678 0.000005022 6 6 -0.000004336 -0.000007679 0.000014304 7 1 0.000009177 0.000012662 -0.000002520 8 6 -0.000000839 -0.000004318 -0.000002234 9 1 -0.000001015 0.000000423 0.000002261 10 1 0.000000104 -0.000000144 0.000002162 11 6 0.000004873 0.000001312 0.000002606 12 1 -0.000003120 0.000000723 -0.000006652 13 1 -0.000001168 -0.000003619 0.000002325 14 1 0.000000016 -0.000000724 -0.000000876 15 6 -0.000000977 -0.000001375 0.000001067 16 1 -0.000000429 -0.000000510 0.000000378 17 1 0.000001571 0.000000783 0.000000659 18 1 -0.000000856 0.000001858 0.000000607 19 8 -0.000008427 -0.000001083 0.000013757 20 8 -0.000006271 -0.000019346 -0.000019045 21 8 0.000049056 0.000044677 0.000019551 22 8 -0.000044052 -0.000036995 -0.000025831 23 1 0.000001454 -0.000005191 -0.000006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049056 RMS 0.000012537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067220 RMS 0.000007015 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12071 -0.00016 0.00173 0.00224 0.00261 Eigenvalues --- 0.00320 0.00514 0.00875 0.01512 0.02465 Eigenvalues --- 0.03183 0.03237 0.03584 0.03746 0.04280 Eigenvalues --- 0.04365 0.04434 0.04515 0.04567 0.04596 Eigenvalues --- 0.05503 0.06336 0.07064 0.07290 0.09771 Eigenvalues --- 0.10303 0.11562 0.12015 0.12113 0.12334 Eigenvalues --- 0.13013 0.14045 0.14343 0.14726 0.15045 Eigenvalues --- 0.15271 0.15743 0.16040 0.17676 0.19448 Eigenvalues --- 0.20952 0.21765 0.23525 0.25249 0.26007 Eigenvalues --- 0.26894 0.27561 0.28532 0.29980 0.31145 Eigenvalues --- 0.32420 0.32829 0.33019 0.33084 0.33217 Eigenvalues --- 0.33355 0.33439 0.33623 0.33898 0.33995 Eigenvalues --- 0.34150 0.44891 0.48962 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73864 0.57394 0.18663 0.11670 -0.08647 R10 A39 D34 D36 D35 1 -0.08022 0.07622 -0.06718 -0.06261 -0.06169 RFO step: Lambda0=1.338736795D-09 Lambda=-1.59827065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07856150 RMS(Int)= 0.00901618 Iteration 2 RMS(Cart)= 0.00945807 RMS(Int)= 0.00023089 Iteration 3 RMS(Cart)= 0.00030009 RMS(Int)= 0.00003593 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 0.00000 0.00000 0.00017 0.00017 2.05690 R2 2.05444 0.00000 0.00000 0.00041 0.00041 2.05485 R3 2.05868 0.00000 0.00000 0.00035 0.00035 2.05903 R4 2.87142 0.00000 0.00000 0.00016 0.00016 2.87158 R5 2.96639 0.00000 0.00000 -0.00570 -0.00570 2.96069 R6 2.86730 0.00000 0.00000 0.00035 0.00035 2.86765 R7 2.70232 0.00001 0.00000 0.01130 0.01129 2.71360 R8 2.51426 0.00000 0.00000 0.02249 0.02249 2.53674 R9 2.83944 0.00000 0.00000 0.00009 0.00009 2.83952 R10 2.58614 0.00001 0.00000 0.00820 0.00820 2.59434 R11 2.36514 0.00001 0.00000 -0.02287 -0.02286 2.34227 R12 2.06041 0.00000 0.00000 0.00056 0.00056 2.06097 R13 2.06389 0.00000 0.00000 0.00150 0.00150 2.06539 R14 2.88113 0.00000 0.00000 0.00067 0.00067 2.88180 R15 2.05863 0.00000 0.00000 0.00176 0.00176 2.06038 R16 2.05788 0.00000 0.00000 0.00021 0.00021 2.05808 R17 2.05999 0.00000 0.00000 -0.00003 -0.00003 2.05997 R18 2.05594 0.00000 0.00000 -0.00019 -0.00019 2.05576 R19 2.05914 0.00000 0.00000 -0.00021 -0.00021 2.05893 R20 2.05912 0.00000 0.00000 0.00063 0.00063 2.05975 R21 2.61788 0.00002 0.00000 0.00805 0.00807 2.62595 R22 2.73794 -0.00007 0.00000 -0.02030 -0.02030 2.71764 R23 1.81857 0.00000 0.00000 0.00103 0.00103 1.81960 A1 1.89462 0.00000 0.00000 -0.00120 -0.00120 1.89342 A2 1.90119 0.00000 0.00000 0.00036 0.00036 1.90155 A3 1.92600 0.00000 0.00000 0.00087 0.00087 1.92686 A4 1.89949 0.00000 0.00000 0.00104 0.00104 1.90053 A5 1.94130 0.00000 0.00000 -0.00389 -0.00389 1.93741 A6 1.90068 0.00000 0.00000 0.00288 0.00288 1.90357 A7 1.94154 0.00000 0.00000 -0.00004 -0.00005 1.94149 A8 1.95332 0.00000 0.00000 0.00067 0.00063 1.95395 A9 1.95306 0.00000 0.00000 -0.00187 -0.00190 1.95117 A10 1.99182 0.00000 0.00000 0.00746 0.00746 1.99928 A11 1.74548 0.00000 0.00000 0.00197 0.00198 1.74746 A12 1.86743 0.00000 0.00000 -0.00866 -0.00864 1.85879 A13 1.50352 0.00000 0.00000 -0.00162 -0.00159 1.50193 A14 2.05171 0.00000 0.00000 0.00748 0.00744 2.05915 A15 2.00953 0.00000 0.00000 0.01252 0.01249 2.02202 A16 1.87125 0.00000 0.00000 0.01021 0.01009 1.88134 A17 1.87691 0.00000 0.00000 -0.02373 -0.02366 1.85324 A18 2.04985 0.00000 0.00000 -0.00872 -0.00885 2.04100 A19 2.33900 0.00000 0.00000 0.00359 0.00354 2.34254 A20 1.86325 0.00000 0.00000 0.00755 0.00755 1.87080 A21 1.91306 0.00000 0.00000 -0.00397 -0.00397 1.90909 A22 1.97443 0.00000 0.00000 -0.00171 -0.00171 1.97272 A23 1.86769 0.00000 0.00000 -0.00311 -0.00310 1.86459 A24 1.91654 0.00000 0.00000 0.00089 0.00088 1.91742 A25 1.92494 0.00000 0.00000 0.00045 0.00044 1.92538 A26 1.95169 0.00000 0.00000 0.00390 0.00390 1.95559 A27 1.92629 0.00000 0.00000 0.00238 0.00237 1.92866 A28 1.93281 0.00000 0.00000 -0.00099 -0.00099 1.93183 A29 1.87961 0.00000 0.00000 0.00047 0.00046 1.88007 A30 1.88523 0.00000 0.00000 -0.00825 -0.00824 1.87699 A31 1.88595 0.00000 0.00000 0.00229 0.00229 1.88824 A32 1.94509 0.00000 0.00000 0.00568 0.00567 1.95077 A33 1.91132 0.00000 0.00000 0.00119 0.00118 1.91249 A34 1.92072 0.00000 0.00000 -0.00686 -0.00686 1.91386 A35 1.89959 0.00000 0.00000 0.00145 0.00144 1.90103 A36 1.89576 0.00000 0.00000 -0.00249 -0.00248 1.89328 A37 1.89039 0.00000 0.00000 0.00098 0.00098 1.89137 A38 1.83694 0.00000 0.00000 -0.00001 -0.00007 1.83687 A39 1.62851 -0.00001 0.00000 0.00383 0.00381 1.63232 A40 1.93272 -0.00001 0.00000 -0.01224 -0.01224 1.92048 A41 1.74989 -0.00001 0.00000 0.01090 0.01090 1.76079 D1 -1.19019 0.00000 0.00000 0.05983 0.05983 -1.13036 D2 1.06093 0.00000 0.00000 0.07048 0.07047 1.13140 D3 -3.12631 0.00000 0.00000 0.05852 0.05853 -3.06779 D4 0.91367 0.00000 0.00000 0.05633 0.05633 0.97000 D5 -3.11840 0.00000 0.00000 0.06698 0.06698 -3.05142 D6 -1.02245 0.00000 0.00000 0.05502 0.05503 -0.96742 D7 3.00696 0.00000 0.00000 0.05707 0.05707 3.06403 D8 -1.02510 0.00000 0.00000 0.06772 0.06771 -0.95739 D9 1.07084 0.00000 0.00000 0.05576 0.05577 1.12661 D10 -1.44840 0.00000 0.00000 -0.00204 -0.00205 -1.45045 D11 2.95991 0.00000 0.00000 -0.01344 -0.01337 2.94653 D12 0.42920 0.00000 0.00000 -0.02811 -0.02817 0.40103 D13 2.60432 0.00000 0.00000 -0.00919 -0.00920 2.59511 D14 0.72944 0.00000 0.00000 -0.02059 -0.02052 0.70891 D15 -1.80126 0.00000 0.00000 -0.03525 -0.03532 -1.83659 D16 0.61736 0.00000 0.00000 -0.00315 -0.00319 0.61418 D17 -1.25752 0.00000 0.00000 -0.01455 -0.01451 -1.27202 D18 2.49497 0.00000 0.00000 -0.02921 -0.02931 2.46566 D19 3.03355 0.00000 0.00000 0.10767 0.10765 3.14121 D20 -1.14686 0.00000 0.00000 0.11392 0.11392 -1.03294 D21 0.92930 0.00000 0.00000 0.11169 0.11169 1.04099 D22 -1.02521 0.00000 0.00000 0.11453 0.11454 -0.91067 D23 1.07757 0.00000 0.00000 0.12079 0.12081 1.19837 D24 -3.12946 0.00000 0.00000 0.11856 0.11858 -3.01088 D25 0.88825 0.00000 0.00000 0.11544 0.11542 1.00367 D26 2.99103 0.00000 0.00000 0.12170 0.12169 3.11271 D27 -1.21600 0.00000 0.00000 0.11947 0.11946 -1.09654 D28 1.23044 0.00000 0.00000 0.00991 0.00989 1.24033 D29 -0.82679 0.00000 0.00000 0.00965 0.00964 -0.81715 D30 -2.90728 0.00000 0.00000 0.00371 0.00371 -2.90357 D31 -0.35414 0.00000 0.00000 -0.00942 -0.00941 -0.36355 D32 1.69973 0.00000 0.00000 -0.00119 -0.00119 1.69854 D33 -2.36414 0.00000 0.00000 -0.02031 -0.02038 -2.38452 D34 0.69690 0.00000 0.00000 0.01653 0.01657 0.71348 D35 -1.32017 0.00000 0.00000 0.01811 0.01817 -1.30200 D36 2.80689 0.00000 0.00000 0.02171 0.02176 2.82865 D37 -0.95627 0.00000 0.00000 0.01019 0.01017 -0.94610 D38 -2.97334 0.00000 0.00000 0.01177 0.01176 -2.96158 D39 1.15372 0.00000 0.00000 0.01538 0.01536 1.16908 D40 -3.06974 0.00000 0.00000 0.03914 0.03910 -3.03064 D41 1.19637 0.00000 0.00000 0.04073 0.04070 1.23706 D42 -0.95976 0.00000 0.00000 0.04433 0.04429 -0.91547 D43 1.76884 0.00000 0.00000 -0.14139 -0.14132 1.62752 D44 -2.87307 0.00000 0.00000 -0.15058 -0.15076 -3.02383 D45 -0.76254 0.00000 0.00000 -0.16192 -0.16180 -0.92434 D46 -0.11760 0.00000 0.00000 0.01335 0.01334 -0.10426 D47 1.09845 0.00000 0.00000 -0.18258 -0.18259 0.91586 D48 -3.09276 0.00000 0.00000 -0.17781 -0.17781 3.01262 D49 -1.00510 0.00000 0.00000 -0.17406 -0.17405 -1.17915 D50 -3.10522 0.00000 0.00000 -0.17351 -0.17352 3.00444 D51 -1.01325 0.00000 0.00000 -0.16874 -0.16874 -1.18199 D52 1.07442 0.00000 0.00000 -0.16499 -0.16499 0.90943 D53 -1.05113 0.00000 0.00000 -0.17651 -0.17651 -1.22764 D54 1.04085 0.00000 0.00000 -0.17174 -0.17174 0.86911 D55 3.12851 0.00000 0.00000 -0.16798 -0.16798 2.96053 D56 0.58557 0.00000 0.00000 -0.01276 -0.01277 0.57280 D57 2.23433 0.00000 0.00000 -0.23213 -0.23213 2.00220 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.412734 0.001800 NO RMS Displacement 0.082131 0.001200 NO Predicted change in Energy=-4.894111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856229 1.157886 -0.691579 2 1 0 -1.407932 2.147351 -0.622658 3 1 0 -1.793107 0.821933 -1.723831 4 1 0 -2.905549 1.224132 -0.405661 5 6 0 -1.147897 0.189310 0.240753 6 6 0 0.341110 -0.030756 -0.194072 7 1 0 -0.142960 -0.932897 -1.062300 8 6 0 1.253892 -0.752340 0.756709 9 1 0 0.684586 -1.577324 1.186524 10 1 0 1.517984 -0.086206 1.581982 11 6 0 2.513681 -1.287241 0.084107 12 1 0 3.039360 -0.512820 -0.475094 13 1 0 3.203171 -1.685372 0.827219 14 1 0 2.267276 -2.087004 -0.614430 15 6 0 -1.329389 0.569768 1.698527 16 1 0 -0.821522 -0.125672 2.363263 17 1 0 -0.934476 1.571251 1.866367 18 1 0 -2.390600 0.572890 1.947253 19 8 0 -1.651477 -1.148357 0.102606 20 8 0 -1.194673 -1.584746 -1.135077 21 8 0 0.897506 0.969552 -0.952076 22 8 0 1.582398 1.907500 -0.103932 23 1 0 2.492999 1.779777 -0.389678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088467 0.000000 3 H 1.087379 1.765694 0.000000 4 H 1.089592 1.772647 1.771120 0.000000 5 C 1.519577 2.155694 2.162429 2.139637 0.000000 6 C 2.547289 2.826125 2.760820 3.487164 1.566730 7 H 2.728388 3.358774 2.498007 3.565929 1.991781 8 C 3.926748 4.170871 4.232685 4.749578 2.630875 9 H 4.179041 4.639501 4.512823 4.824135 2.715414 10 H 4.254663 4.290710 4.766177 5.023480 2.996953 11 C 5.067193 5.260701 5.125005 5.992906 3.951188 12 H 5.177346 5.184273 5.166589 6.193849 4.305640 13 H 5.999032 6.168806 6.144691 6.877621 4.773905 14 H 5.247719 5.606869 5.116581 6.145350 4.192416 15 C 2.517151 2.807639 3.462825 2.709258 1.517496 16 H 3.471339 3.798188 4.306538 3.719150 2.170434 17 H 2.750198 2.598326 3.766730 3.027826 2.144279 18 H 2.755214 3.170016 3.727718 2.495093 2.145597 19 O 2.447735 3.383343 2.690348 2.731251 1.435977 20 O 2.855938 3.773142 2.548894 3.368820 2.245523 21 O 2.772433 2.609745 2.802998 3.850534 2.493048 22 O 3.568109 3.044450 3.898277 4.549692 3.244301 23 H 4.403826 3.925131 4.590004 5.427092 4.022829 6 7 8 9 10 6 C 0.000000 7 H 1.342386 0.000000 8 C 1.502611 2.300562 0.000000 9 H 2.101403 2.481396 1.090618 0.000000 10 H 2.131308 3.235405 1.092957 1.753389 0.000000 11 C 2.525114 2.915055 1.524985 2.155240 2.162759 12 H 2.755342 3.263193 2.182339 3.072312 2.593867 13 H 3.460084 3.915749 2.162223 2.546378 2.442714 14 H 2.848679 2.709573 2.165247 2.451145 3.064124 15 C 2.594827 3.359729 3.050956 2.988017 2.924281 16 H 2.810816 3.584207 2.698346 2.400078 2.466829 17 H 2.904988 3.933744 3.379256 3.605145 2.973650 18 H 3.523053 4.046812 4.056594 3.828695 3.980561 19 O 2.303791 1.918086 3.004305 2.610763 3.655435 20 O 2.378867 1.239478 3.204251 2.986888 4.121473 21 O 1.372866 2.171181 2.451911 3.332495 2.814439 22 O 2.303423 3.458783 2.814848 3.823001 2.611765 23 H 2.819028 3.841783 3.043223 4.126123 2.884439 11 12 13 14 15 11 C 0.000000 12 H 1.090308 0.000000 13 H 1.089092 1.760038 0.000000 14 H 1.090087 1.758858 1.765094 0.000000 15 C 4.563334 4.998259 5.137016 5.034303 0.000000 16 H 4.203257 4.807553 4.581512 4.717431 1.087860 17 H 4.820499 5.061340 5.367079 5.457874 1.089539 18 H 5.566271 6.044088 6.135511 5.944162 1.089974 19 O 4.167514 4.768815 4.937718 4.092900 2.366993 20 O 3.914947 4.417198 4.816821 3.536726 3.562217 21 O 2.962905 2.648107 3.940888 3.366423 3.484908 22 O 3.333019 2.849289 4.050022 4.084817 3.676532 23 H 3.103465 2.358348 3.740646 3.879878 4.520550 16 17 18 19 20 16 H 0.000000 17 H 1.771781 0.000000 18 H 1.767218 1.767361 0.000000 19 O 2.616349 3.319821 2.629014 0.000000 20 O 3.808743 4.363105 3.947961 1.389592 0.000000 21 O 3.891792 3.414941 4.401715 3.477816 3.306832 22 O 3.999958 3.213999 4.666182 4.454084 4.579429 23 H 4.711207 4.108626 5.546834 5.098333 5.047233 21 22 23 21 O 0.000000 22 O 1.438114 0.000000 23 H 1.875728 0.962891 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855044 1.099300 -0.703706 2 1 0 -1.424751 2.097433 -0.645907 3 1 0 -1.781319 0.751053 -1.731170 4 1 0 -2.906649 1.150524 -0.423149 5 6 0 -1.133766 0.155813 0.244295 6 6 0 0.360860 -0.043286 -0.181260 7 1 0 -0.103168 -0.965212 -1.039590 8 6 0 1.282072 -0.735949 0.782808 9 1 0 0.725625 -1.565278 1.221018 10 1 0 1.530554 -0.054463 1.600359 11 6 0 2.554191 -1.257011 0.122667 12 1 0 3.068500 -0.480704 -0.444436 13 1 0 3.247321 -1.633005 0.873880 14 1 0 2.325204 -2.070118 -0.566325 15 6 0 -1.328543 0.552006 1.696152 16 1 0 -0.811360 -0.125493 2.372136 17 1 0 -0.952283 1.562494 1.852476 18 1 0 -2.390747 0.539423 1.940300 19 8 0 -1.612821 -1.192329 0.121624 20 8 0 -1.142769 -1.636643 -1.108255 21 8 0 0.902750 0.956800 -0.949989 22 8 0 1.567018 1.917850 -0.111357 23 1 0 2.481023 1.802687 -0.391523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6285615 1.1059481 0.9122097 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.2915924355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.2753558578 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.003077 -0.000537 -0.012050 Ang= 1.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 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) = -537.128481398 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 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 -0.000107493 -0.000093375 0.000097956 2 1 -0.000181682 -0.000064585 0.000114206 3 1 0.000104900 0.000099029 0.000080784 4 1 0.000120680 -0.000138208 -0.000063969 5 6 -0.000592836 -0.001910628 -0.000754067 6 6 -0.000671709 -0.000121709 -0.001815644 7 1 -0.000938836 -0.001714707 0.000367771 8 6 -0.000055979 0.000420824 -0.000159356 9 1 0.000084835 0.000375669 0.000342156 10 1 -0.000064339 0.000427131 -0.000283437 11 6 0.000322201 -0.000355675 0.000059437 12 1 0.000015659 -0.000009860 0.000326761 13 1 -0.000288200 -0.000501935 -0.000218734 14 1 0.000068937 0.000415504 -0.000202377 15 6 0.000101230 0.000290089 -0.000056043 16 1 -0.000221335 -0.000128038 -0.000084150 17 1 0.000246275 -0.000262847 0.000043983 18 1 0.000126038 0.000273206 -0.000152954 19 8 0.000963217 0.000558813 -0.001022664 20 8 0.001101312 0.002337353 0.001917262 21 8 -0.004180613 -0.003610721 -0.001826301 22 8 0.003804147 0.002917976 0.002853686 23 1 0.000243592 0.000796694 0.000435695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180613 RMS 0.001161162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006289282 RMS 0.000693886 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12065 0.00143 0.00178 0.00244 0.00264 Eigenvalues --- 0.00323 0.00515 0.00875 0.01514 0.02468 Eigenvalues --- 0.03184 0.03237 0.03584 0.03747 0.04280 Eigenvalues --- 0.04365 0.04434 0.04515 0.04567 0.04596 Eigenvalues --- 0.05503 0.06336 0.07065 0.07290 0.09775 Eigenvalues --- 0.10303 0.11562 0.12015 0.12112 0.12335 Eigenvalues --- 0.13019 0.14045 0.14349 0.14743 0.15046 Eigenvalues --- 0.15287 0.15744 0.16040 0.17687 0.19448 Eigenvalues --- 0.20953 0.21767 0.23666 0.25255 0.26011 Eigenvalues --- 0.26902 0.27561 0.28548 0.29981 0.31152 Eigenvalues --- 0.32420 0.32829 0.33019 0.33084 0.33217 Eigenvalues --- 0.33355 0.33439 0.33623 0.33898 0.33995 Eigenvalues --- 0.34150 0.44901 0.48962 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73937 0.57423 0.18711 0.11310 -0.08565 R10 A39 D34 D36 D35 1 -0.07989 0.07583 -0.06644 -0.06170 -0.06089 RFO step: Lambda0=1.931399168D-05 Lambda=-9.15952959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05373179 RMS(Int)= 0.00453974 Iteration 2 RMS(Cart)= 0.00436154 RMS(Int)= 0.00004014 Iteration 3 RMS(Cart)= 0.00005340 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 -0.00013 0.00000 -0.00032 -0.00032 2.05658 R2 2.05485 -0.00010 0.00000 -0.00034 -0.00034 2.05451 R3 2.05903 -0.00014 0.00000 -0.00035 -0.00035 2.05868 R4 2.87158 -0.00024 0.00000 -0.00028 -0.00028 2.87130 R5 2.96069 -0.00046 0.00000 0.00458 0.00458 2.96527 R6 2.86765 -0.00023 0.00000 -0.00042 -0.00042 2.86723 R7 2.71360 -0.00156 0.00000 -0.00977 -0.00978 2.70382 R8 2.53674 -0.00047 0.00000 -0.02040 -0.02041 2.51633 R9 2.83952 -0.00040 0.00000 0.00012 0.00012 2.83964 R10 2.59434 -0.00079 0.00000 -0.00707 -0.00707 2.58727 R11 2.34227 -0.00196 0.00000 0.01796 0.01796 2.36023 R12 2.06097 -0.00019 0.00000 -0.00060 -0.00060 2.06037 R13 2.06539 0.00003 0.00000 -0.00117 -0.00117 2.06422 R14 2.88180 0.00027 0.00000 -0.00021 -0.00021 2.88160 R15 2.06038 -0.00017 0.00000 -0.00129 -0.00129 2.05909 R16 2.05808 -0.00015 0.00000 -0.00033 -0.00033 2.05775 R17 2.05997 -0.00019 0.00000 -0.00016 -0.00016 2.05981 R18 2.05576 -0.00007 0.00000 0.00002 0.00002 2.05577 R19 2.05893 -0.00014 0.00000 -0.00004 -0.00004 2.05889 R20 2.05975 -0.00016 0.00000 -0.00056 -0.00056 2.05919 R21 2.62595 -0.00175 0.00000 -0.00901 -0.00900 2.61695 R22 2.71764 0.00629 0.00000 0.02266 0.02266 2.74031 R23 1.81960 0.00000 0.00000 -0.00066 -0.00066 1.81894 A1 1.89342 0.00000 0.00000 0.00094 0.00094 1.89436 A2 1.90155 0.00001 0.00000 -0.00037 -0.00037 1.90118 A3 1.92686 0.00004 0.00000 -0.00055 -0.00055 1.92631 A4 1.90053 0.00004 0.00000 -0.00066 -0.00066 1.89987 A5 1.93741 0.00002 0.00000 0.00257 0.00257 1.93998 A6 1.90357 -0.00011 0.00000 -0.00197 -0.00197 1.90160 A7 1.94149 0.00009 0.00000 -0.00002 -0.00002 1.94147 A8 1.95395 -0.00004 0.00000 -0.00085 -0.00086 1.95308 A9 1.95117 0.00007 0.00000 0.00176 0.00174 1.95291 A10 1.99928 -0.00011 0.00000 -0.00510 -0.00511 1.99418 A11 1.74746 0.00001 0.00000 -0.00180 -0.00179 1.74567 A12 1.85879 -0.00001 0.00000 0.00646 0.00648 1.86526 A13 1.50193 -0.00021 0.00000 0.00212 0.00214 1.50407 A14 2.05915 -0.00001 0.00000 -0.00616 -0.00618 2.05296 A15 2.02202 0.00013 0.00000 -0.00934 -0.00938 2.01264 A16 1.88134 -0.00002 0.00000 -0.00837 -0.00844 1.87290 A17 1.85324 0.00046 0.00000 0.02027 0.02033 1.87357 A18 2.04100 -0.00024 0.00000 0.00585 0.00576 2.04676 A19 2.34254 -0.00039 0.00000 -0.00363 -0.00367 2.33887 A20 1.87080 -0.00025 0.00000 -0.00551 -0.00551 1.86530 A21 1.90909 -0.00017 0.00000 0.00229 0.00229 1.91138 A22 1.97272 0.00032 0.00000 0.00130 0.00130 1.97401 A23 1.86459 0.00003 0.00000 0.00215 0.00215 1.86674 A24 1.91742 -0.00003 0.00000 -0.00085 -0.00085 1.91657 A25 1.92538 0.00008 0.00000 0.00053 0.00052 1.92590 A26 1.95559 -0.00012 0.00000 -0.00295 -0.00296 1.95263 A27 1.92866 0.00016 0.00000 -0.00096 -0.00096 1.92770 A28 1.93183 0.00006 0.00000 0.00032 0.00032 1.93214 A29 1.88007 0.00008 0.00000 0.00044 0.00044 1.88051 A30 1.87699 -0.00004 0.00000 0.00509 0.00509 1.88208 A31 1.88824 -0.00014 0.00000 -0.00178 -0.00178 1.88646 A32 1.95077 -0.00009 0.00000 -0.00362 -0.00363 1.94714 A33 1.91249 0.00001 0.00000 -0.00090 -0.00090 1.91159 A34 1.91386 -0.00004 0.00000 0.00452 0.00452 1.91838 A35 1.90103 0.00001 0.00000 -0.00104 -0.00105 1.89998 A36 1.89328 0.00007 0.00000 0.00168 0.00168 1.89496 A37 1.89137 0.00003 0.00000 -0.00056 -0.00057 1.89080 A38 1.83687 -0.00018 0.00000 0.00017 0.00013 1.83700 A39 1.63232 0.00075 0.00000 -0.00187 -0.00188 1.63043 A40 1.92048 0.00047 0.00000 0.00902 0.00902 1.92950 A41 1.76079 0.00165 0.00000 -0.00700 -0.00700 1.75378 D1 -1.13036 -0.00005 0.00000 -0.03718 -0.03718 -1.16754 D2 1.13140 -0.00016 0.00000 -0.04487 -0.04487 1.08653 D3 -3.06779 -0.00015 0.00000 -0.03598 -0.03598 -3.10376 D4 0.97000 0.00000 0.00000 -0.03467 -0.03467 0.93533 D5 -3.05142 -0.00012 0.00000 -0.04237 -0.04237 -3.09379 D6 -0.96742 -0.00011 0.00000 -0.03347 -0.03347 -1.00089 D7 3.06403 -0.00001 0.00000 -0.03516 -0.03516 3.02887 D8 -0.95739 -0.00013 0.00000 -0.04285 -0.04286 -1.00025 D9 1.12661 -0.00012 0.00000 -0.03396 -0.03396 1.09264 D10 -1.45045 -0.00016 0.00000 0.00023 0.00022 -1.45023 D11 2.94653 -0.00003 0.00000 0.00923 0.00927 2.95580 D12 0.40103 0.00026 0.00000 0.02319 0.02315 0.42418 D13 2.59511 -0.00008 0.00000 0.00579 0.00578 2.60089 D14 0.70891 0.00005 0.00000 0.01478 0.01482 0.72374 D15 -1.83659 0.00034 0.00000 0.02875 0.02870 -1.80789 D16 0.61418 -0.00003 0.00000 0.00128 0.00125 0.61543 D17 -1.27202 0.00010 0.00000 0.01028 0.01030 -1.26172 D18 2.46566 0.00039 0.00000 0.02424 0.02418 2.48983 D19 3.14121 -0.00015 0.00000 -0.06802 -0.06803 3.07318 D20 -1.03294 -0.00019 0.00000 -0.07231 -0.07231 -1.10525 D21 1.04099 -0.00016 0.00000 -0.07082 -0.07082 0.97017 D22 -0.91067 -0.00016 0.00000 -0.07322 -0.07321 -0.98388 D23 1.19837 -0.00020 0.00000 -0.07751 -0.07750 1.12088 D24 -3.01088 -0.00017 0.00000 -0.07602 -0.07601 -3.08689 D25 1.00367 -0.00021 0.00000 -0.07399 -0.07400 0.92968 D26 3.11271 -0.00024 0.00000 -0.07828 -0.07828 3.03443 D27 -1.09654 -0.00022 0.00000 -0.07679 -0.07679 -1.17333 D28 1.24033 0.00020 0.00000 -0.00676 -0.00678 1.23355 D29 -0.81715 0.00006 0.00000 -0.00648 -0.00649 -0.82365 D30 -2.90357 0.00018 0.00000 -0.00245 -0.00245 -2.90602 D31 -0.36355 0.00022 0.00000 0.00958 0.00958 -0.35397 D32 1.69854 0.00014 0.00000 0.00300 0.00300 1.70154 D33 -2.38452 0.00011 0.00000 0.01742 0.01736 -2.36716 D34 0.71348 -0.00023 0.00000 -0.01752 -0.01749 0.69598 D35 -1.30200 -0.00004 0.00000 -0.01826 -0.01823 -1.32023 D36 2.82865 -0.00024 0.00000 -0.02155 -0.02151 2.80714 D37 -0.94610 0.00003 0.00000 -0.01307 -0.01309 -0.95919 D38 -2.96158 0.00022 0.00000 -0.01381 -0.01382 -2.97540 D39 1.16908 0.00002 0.00000 -0.01710 -0.01711 1.15197 D40 -3.03064 -0.00039 0.00000 -0.03684 -0.03687 -3.06751 D41 1.23706 -0.00020 0.00000 -0.03758 -0.03760 1.19946 D42 -0.91547 -0.00041 0.00000 -0.04086 -0.04089 -0.95636 D43 1.62752 0.00045 0.00000 0.10114 0.10118 1.72870 D44 -3.02383 0.00048 0.00000 0.11080 0.11069 -2.91314 D45 -0.92434 0.00066 0.00000 0.11909 0.11916 -0.80517 D46 -0.10426 -0.00019 0.00000 -0.01229 -0.01231 -0.11657 D47 0.91586 0.00027 0.00000 0.11137 0.11137 1.02723 D48 3.01262 0.00039 0.00000 0.10930 0.10930 3.12192 D49 -1.17915 0.00036 0.00000 0.10666 0.10667 -1.07249 D50 3.00444 0.00014 0.00000 0.10464 0.10464 3.10908 D51 -1.18199 0.00026 0.00000 0.10257 0.10258 -1.07941 D52 0.90943 0.00023 0.00000 0.09994 0.09994 1.00937 D53 -1.22764 0.00020 0.00000 0.10707 0.10707 -1.12057 D54 0.86911 0.00032 0.00000 0.10501 0.10501 0.97412 D55 2.96053 0.00029 0.00000 0.10237 0.10237 3.06290 D56 0.57280 0.00023 0.00000 0.01052 0.01052 0.58332 D57 2.00220 0.00042 0.00000 0.15769 0.15769 2.15989 Item Value Threshold Converged? Maximum Force 0.006289 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.276425 0.001800 NO RMS Displacement 0.053271 0.001200 NO Predicted change in Energy=-5.563794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875006 1.138528 -0.690743 2 1 0 -1.464199 2.141790 -0.595389 3 1 0 -1.778861 0.822640 -1.726585 4 1 0 -2.931649 1.162734 -0.426680 5 6 0 -1.154632 0.181052 0.243581 6 6 0 0.339686 -0.020511 -0.190743 7 1 0 -0.125600 -0.923408 -1.051793 8 6 0 1.251399 -0.740164 0.762624 9 1 0 0.675422 -1.559305 1.193923 10 1 0 1.520426 -0.072636 1.584349 11 6 0 2.506518 -1.287950 0.091917 12 1 0 3.092010 -0.499243 -0.379699 13 1 0 3.143929 -1.782210 0.823457 14 1 0 2.246332 -2.015660 -0.676752 15 6 0 -1.333753 0.568793 1.699497 16 1 0 -0.874046 -0.157612 2.366176 17 1 0 -0.880769 1.544010 1.875008 18 1 0 -2.394913 0.635834 1.937906 19 8 0 -1.636090 -1.159534 0.108612 20 8 0 -1.180719 -1.587480 -1.127208 21 8 0 0.879408 1.002295 -0.923594 22 8 0 1.673925 1.871095 -0.076989 23 1 0 2.519333 1.837558 -0.535956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088296 0.000000 3 H 1.087198 1.766005 0.000000 4 H 1.089408 1.772124 1.770406 0.000000 5 C 1.519428 2.155040 2.163990 2.137929 0.000000 6 C 2.549163 2.844870 2.749173 3.486741 1.569156 7 H 2.728069 3.375736 2.497458 3.551994 1.989154 8 C 3.926343 4.186208 4.221492 4.746931 2.628123 9 H 4.163526 4.634406 4.497391 4.800709 2.698349 10 H 4.262853 4.308472 4.759106 5.038982 3.002990 11 C 5.069330 5.291701 5.111361 5.987358 3.947783 12 H 5.239303 5.270732 5.223683 6.248907 4.345716 13 H 6.001102 6.216570 6.125505 6.866453 4.761121 14 H 5.189849 5.573065 5.035899 6.080807 4.152001 15 C 2.516107 2.785290 3.464188 2.725190 1.517273 16 H 3.467946 3.795577 4.304681 3.711750 2.167679 17 H 2.781366 2.607795 3.781325 3.106324 2.143410 18 H 2.726316 3.090585 3.720606 2.481325 2.148455 19 O 2.444819 3.379927 2.705059 2.712552 1.430801 20 O 2.846693 3.777652 2.554546 3.334692 2.237734 21 O 2.767594 2.626530 2.782708 3.846663 2.484764 22 O 3.675358 3.192152 3.967638 4.672833 3.310550 23 H 4.452282 3.995574 4.574071 5.493680 4.104839 6 7 8 9 10 6 C 0.000000 7 H 1.331586 0.000000 8 C 1.502675 2.285129 0.000000 9 H 2.097118 2.467638 1.090303 0.000000 10 H 2.132561 3.222182 1.092337 1.754038 0.000000 11 C 2.526156 2.892924 1.524875 2.154290 2.162573 12 H 2.800032 3.314309 2.179632 3.072445 2.551344 13 H 3.463519 3.865737 2.161303 2.506084 2.477370 14 H 2.802165 2.638131 2.165314 2.485044 3.068365 15 C 2.592428 3.354980 3.045343 2.970049 2.927632 16 H 2.833686 3.581777 2.725484 2.395782 2.520312 17 H 2.864360 3.901871 3.316774 3.537820 2.909255 18 H 3.527033 4.064396 4.070657 3.846960 3.994598 19 O 2.300148 1.919342 2.990183 2.584725 3.650033 20 O 2.375709 1.248982 3.194466 2.972155 4.116246 21 O 1.369124 2.175962 2.453135 3.329757 2.802884 22 O 2.317608 3.463782 2.775275 3.792080 2.561581 23 H 2.884866 3.858069 3.152557 4.234520 3.023632 11 12 13 14 15 11 C 0.000000 12 H 1.089624 0.000000 13 H 1.088915 1.759626 0.000000 14 H 1.090005 1.761515 1.763748 0.000000 15 C 4.558453 5.005111 5.132670 5.014277 0.000000 16 H 4.228255 4.835922 4.600372 4.737987 1.087868 17 H 4.761631 5.004154 5.326133 5.381588 1.089517 18 H 5.579664 6.063499 6.145543 5.950464 1.089676 19 O 4.144632 4.798892 4.873121 4.052524 2.368425 20 O 3.895087 4.472052 4.748220 3.482949 3.558538 21 O 2.987302 2.728745 3.991705 3.322268 3.459279 22 O 3.271286 2.778687 4.039599 3.974196 3.728005 23 H 3.187976 2.411019 3.916739 3.865442 4.631769 16 17 18 19 20 16 H 0.000000 17 H 1.771104 0.000000 18 H 1.768052 1.766741 0.000000 19 O 2.584793 3.316597 2.673102 0.000000 20 O 3.787124 4.348506 3.976470 1.384830 0.000000 21 O 3.904174 3.350201 4.363903 3.473713 3.315497 22 O 4.071470 3.231677 4.705434 4.491699 4.605833 23 H 4.890613 4.178469 5.631513 5.163871 5.076500 21 22 23 21 O 0.000000 22 O 1.450107 0.000000 23 H 1.880766 0.962543 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863050 1.111340 -0.708001 2 1 0 -1.454041 2.116471 -0.625474 3 1 0 -1.763597 0.781257 -1.739094 4 1 0 -2.920445 1.137551 -0.447160 5 6 0 -1.143762 0.168053 0.241471 6 6 0 0.352041 -0.037174 -0.185969 7 1 0 -0.109513 -0.952663 -1.035657 8 6 0 1.262251 -0.742097 0.779760 9 1 0 0.686354 -1.556075 1.220829 10 1 0 1.528013 -0.062808 1.592864 11 6 0 2.520031 -1.297170 0.120121 12 1 0 3.105600 -0.514166 -0.360812 13 1 0 3.156200 -1.780230 0.860174 14 1 0 2.263057 -2.035885 -0.639073 15 6 0 -1.327448 0.575681 1.691373 16 1 0 -0.868449 -0.140680 2.369314 17 1 0 -0.876436 1.553949 1.854554 18 1 0 -2.389355 0.644360 1.925956 19 8 0 -1.622799 -1.175031 0.123823 20 8 0 -1.163405 -1.619372 -1.104701 21 8 0 0.892194 0.976207 -0.931485 22 8 0 1.683068 1.857918 -0.094876 23 1 0 2.529775 1.819340 -0.551044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6430339 1.0973631 0.9081112 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.1078648401 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0916906585 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000871 0.000165 0.008880 Ang= -1.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 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) = -537.129033522 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 -0.000067795 -0.000053401 0.000005267 2 1 -0.000022655 0.000010401 0.000037097 3 1 0.000053311 0.000031944 -0.000006738 4 1 -0.000019949 -0.000042825 -0.000040064 5 6 -0.000069524 0.000013360 0.000012914 6 6 0.000033200 -0.000024081 -0.000134361 7 1 0.000222143 0.000169998 0.000060623 8 6 -0.000020691 0.000020095 0.000108272 9 1 0.000085705 -0.000028416 0.000134936 10 1 0.000043437 0.000110680 -0.000158333 11 6 -0.000154767 0.000026649 -0.000025338 12 1 0.000119443 -0.000010938 0.000154786 13 1 -0.000066440 -0.000111400 -0.000007154 14 1 -0.000028658 0.000121484 -0.000126851 15 6 0.000036605 0.000043148 -0.000021933 16 1 -0.000089311 -0.000058010 0.000000703 17 1 0.000105353 -0.000043410 0.000021234 18 1 -0.000007746 0.000112322 -0.000019857 19 8 0.000059848 -0.000112443 0.000052523 20 8 -0.000227679 -0.000167968 -0.000084293 21 8 0.000185498 0.000255109 0.000298815 22 8 -0.000074678 -0.000309360 -0.000223074 23 1 -0.000094650 0.000047061 -0.000039172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309360 RMS 0.000108653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402248 RMS 0.000065350 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12081 0.00106 0.00174 0.00244 0.00257 Eigenvalues --- 0.00291 0.00515 0.00843 0.01516 0.02469 Eigenvalues --- 0.03185 0.03238 0.03584 0.03747 0.04280 Eigenvalues --- 0.04365 0.04434 0.04515 0.04567 0.04596 Eigenvalues --- 0.05504 0.06337 0.07066 0.07292 0.09779 Eigenvalues --- 0.10303 0.11566 0.12015 0.12113 0.12335 Eigenvalues --- 0.13028 0.14046 0.14359 0.14765 0.15048 Eigenvalues --- 0.15321 0.15749 0.16042 0.17691 0.19450 Eigenvalues --- 0.20954 0.21771 0.23786 0.25258 0.26016 Eigenvalues --- 0.26905 0.27561 0.28576 0.29986 0.31153 Eigenvalues --- 0.32422 0.32830 0.33019 0.33084 0.33217 Eigenvalues --- 0.33355 0.33439 0.33623 0.33898 0.33995 Eigenvalues --- 0.34150 0.44931 0.48963 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73910 0.57434 0.18688 0.11244 -0.08646 R10 A39 D34 D36 D35 1 -0.08005 0.07631 -0.06621 -0.06142 -0.06062 RFO step: Lambda0=3.670876308D-07 Lambda=-1.45386013D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03406031 RMS(Int)= 0.00115975 Iteration 2 RMS(Cart)= 0.00121403 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00000 0.00000 0.00025 0.00025 2.05683 R2 2.05451 0.00000 0.00000 -0.00008 -0.00008 2.05443 R3 2.05868 0.00001 0.00000 0.00003 0.00003 2.05871 R4 2.87130 0.00000 0.00000 0.00011 0.00011 2.87141 R5 2.96527 0.00005 0.00000 0.00081 0.00081 2.96609 R6 2.86723 -0.00001 0.00000 0.00007 0.00007 2.86731 R7 2.70382 0.00011 0.00000 -0.00087 -0.00087 2.70295 R8 2.51633 -0.00003 0.00000 0.00159 0.00159 2.51792 R9 2.83964 -0.00002 0.00000 -0.00071 -0.00071 2.83894 R10 2.58727 -0.00002 0.00000 -0.00018 -0.00018 2.58709 R11 2.36023 0.00024 0.00000 0.00280 0.00280 2.36303 R12 2.06037 0.00003 0.00000 0.00011 0.00011 2.06049 R13 2.06422 -0.00004 0.00000 -0.00056 -0.00056 2.06366 R14 2.88160 -0.00011 0.00000 -0.00089 -0.00089 2.88071 R15 2.05909 -0.00001 0.00000 -0.00025 -0.00025 2.05884 R16 2.05775 0.00001 0.00000 0.00021 0.00021 2.05796 R17 2.05981 0.00001 0.00000 0.00025 0.00025 2.06006 R18 2.05577 0.00000 0.00000 0.00027 0.00027 2.05604 R19 2.05889 0.00001 0.00000 0.00038 0.00038 2.05927 R20 2.05919 0.00001 0.00000 -0.00003 -0.00003 2.05916 R21 2.61695 0.00003 0.00000 0.00259 0.00259 2.61954 R22 2.74031 -0.00040 0.00000 -0.00896 -0.00896 2.73135 R23 1.81894 -0.00007 0.00000 -0.00053 -0.00053 1.81842 A1 1.89436 0.00000 0.00000 -0.00007 -0.00007 1.89429 A2 1.90118 0.00001 0.00000 0.00031 0.00031 1.90148 A3 1.92631 -0.00001 0.00000 -0.00052 -0.00052 1.92580 A4 1.89987 0.00000 0.00000 -0.00040 -0.00040 1.89948 A5 1.93998 0.00000 0.00000 0.00166 0.00166 1.94164 A6 1.90160 0.00001 0.00000 -0.00099 -0.00099 1.90061 A7 1.94147 0.00000 0.00000 0.00005 0.00005 1.94151 A8 1.95308 0.00001 0.00000 0.00056 0.00055 1.95364 A9 1.95291 -0.00001 0.00000 0.00025 0.00025 1.95316 A10 1.99418 -0.00002 0.00000 -0.00347 -0.00347 1.99071 A11 1.74567 0.00001 0.00000 0.00004 0.00004 1.74571 A12 1.86526 0.00001 0.00000 0.00268 0.00268 1.86794 A13 1.50407 -0.00001 0.00000 -0.00212 -0.00212 1.50195 A14 2.05296 -0.00002 0.00000 -0.00087 -0.00087 2.05209 A15 2.01264 0.00000 0.00000 -0.00256 -0.00256 2.01008 A16 1.87290 0.00000 0.00000 -0.00177 -0.00177 1.87113 A17 1.87357 -0.00001 0.00000 0.00208 0.00208 1.87565 A18 2.04676 0.00003 0.00000 0.00389 0.00389 2.05065 A19 2.33887 0.00003 0.00000 0.00106 0.00106 2.33993 A20 1.86530 0.00004 0.00000 -0.00160 -0.00160 1.86370 A21 1.91138 0.00004 0.00000 0.00229 0.00229 1.91366 A22 1.97401 -0.00008 0.00000 -0.00030 -0.00030 1.97371 A23 1.86674 0.00001 0.00000 0.00188 0.00188 1.86862 A24 1.91657 -0.00002 0.00000 -0.00112 -0.00112 1.91545 A25 1.92590 0.00002 0.00000 -0.00103 -0.00103 1.92487 A26 1.95263 0.00006 0.00000 0.00083 0.00082 1.95346 A27 1.92770 -0.00003 0.00000 -0.00173 -0.00173 1.92597 A28 1.93214 -0.00002 0.00000 0.00074 0.00074 1.93288 A29 1.88051 -0.00003 0.00000 -0.00247 -0.00247 1.87804 A30 1.88208 -0.00001 0.00000 0.00269 0.00269 1.88477 A31 1.88646 0.00003 0.00000 -0.00006 -0.00006 1.88640 A32 1.94714 -0.00001 0.00000 -0.00269 -0.00269 1.94445 A33 1.91159 -0.00001 0.00000 -0.00049 -0.00049 1.91110 A34 1.91838 0.00001 0.00000 0.00313 0.00313 1.92151 A35 1.89998 0.00000 0.00000 -0.00047 -0.00048 1.89950 A36 1.89496 0.00000 0.00000 0.00105 0.00105 1.89601 A37 1.89080 0.00000 0.00000 -0.00050 -0.00050 1.89030 A38 1.83700 0.00002 0.00000 -0.00033 -0.00034 1.83666 A39 1.63043 -0.00006 0.00000 -0.00240 -0.00240 1.62803 A40 1.92950 0.00011 0.00000 0.00549 0.00549 1.93500 A41 1.75378 -0.00006 0.00000 -0.00113 -0.00113 1.75265 D1 -1.16754 -0.00002 0.00000 -0.02883 -0.02883 -1.19637 D2 1.08653 -0.00004 0.00000 -0.03305 -0.03305 1.05348 D3 -3.10376 -0.00002 0.00000 -0.02905 -0.02905 -3.13281 D4 0.93533 -0.00003 0.00000 -0.02818 -0.02818 0.90715 D5 -3.09379 -0.00005 0.00000 -0.03240 -0.03240 -3.12619 D6 -1.00089 -0.00003 0.00000 -0.02840 -0.02840 -1.02929 D7 3.02887 -0.00003 0.00000 -0.02828 -0.02828 3.00059 D8 -1.00025 -0.00005 0.00000 -0.03250 -0.03250 -1.03275 D9 1.09264 -0.00003 0.00000 -0.02850 -0.02850 1.06414 D10 -1.45023 0.00001 0.00000 0.00347 0.00347 -1.44676 D11 2.95580 0.00002 0.00000 0.00667 0.00667 2.96248 D12 0.42418 -0.00001 0.00000 0.00458 0.00458 0.42875 D13 2.60089 0.00001 0.00000 0.00558 0.00558 2.60647 D14 0.72374 0.00002 0.00000 0.00879 0.00879 0.73252 D15 -1.80789 0.00000 0.00000 0.00669 0.00669 -1.80120 D16 0.61543 0.00000 0.00000 0.00380 0.00380 0.61923 D17 -1.26172 0.00001 0.00000 0.00700 0.00700 -1.25472 D18 2.48983 -0.00002 0.00000 0.00491 0.00491 2.49474 D19 3.07318 -0.00006 0.00000 -0.05091 -0.05091 3.02227 D20 -1.10525 -0.00007 0.00000 -0.05356 -0.05356 -1.15881 D21 0.97017 -0.00007 0.00000 -0.05257 -0.05257 0.91760 D22 -0.98388 -0.00007 0.00000 -0.05332 -0.05331 -1.03719 D23 1.12088 -0.00008 0.00000 -0.05597 -0.05597 1.06491 D24 -3.08689 -0.00008 0.00000 -0.05498 -0.05498 3.14132 D25 0.92968 -0.00007 0.00000 -0.05337 -0.05338 0.87630 D26 3.03443 -0.00007 0.00000 -0.05603 -0.05603 2.97840 D27 -1.17333 -0.00007 0.00000 -0.05504 -0.05504 -1.22838 D28 1.23355 -0.00003 0.00000 -0.00411 -0.00411 1.22944 D29 -0.82365 -0.00003 0.00000 -0.00429 -0.00429 -0.82793 D30 -2.90602 -0.00001 0.00000 -0.00145 -0.00145 -2.90748 D31 -0.35397 0.00000 0.00000 -0.00405 -0.00405 -0.35803 D32 1.70154 -0.00003 0.00000 -0.00580 -0.00580 1.69574 D33 -2.36716 0.00000 0.00000 -0.00085 -0.00085 -2.36802 D34 0.69598 0.00000 0.00000 -0.00094 -0.00094 0.69504 D35 -1.32023 -0.00005 0.00000 -0.00345 -0.00345 -1.32368 D36 2.80714 -0.00004 0.00000 -0.00360 -0.00360 2.80353 D37 -0.95919 0.00002 0.00000 0.00285 0.00285 -0.95634 D38 -2.97540 -0.00003 0.00000 0.00034 0.00035 -2.97505 D39 1.15197 -0.00003 0.00000 0.00019 0.00019 1.15216 D40 -3.06751 0.00001 0.00000 -0.00110 -0.00110 -3.06861 D41 1.19946 -0.00004 0.00000 -0.00360 -0.00360 1.19586 D42 -0.95636 -0.00003 0.00000 -0.00376 -0.00376 -0.96012 D43 1.72870 0.00008 0.00000 0.04076 0.04076 1.76946 D44 -2.91314 0.00007 0.00000 0.03845 0.03845 -2.87470 D45 -0.80517 0.00008 0.00000 0.04039 0.04039 -0.76478 D46 -0.11657 -0.00001 0.00000 0.00246 0.00246 -0.11411 D47 1.02723 0.00012 0.00000 0.08911 0.08911 1.11634 D48 3.12192 0.00011 0.00000 0.08536 0.08536 -3.07590 D49 -1.07249 0.00011 0.00000 0.08464 0.08464 -0.98785 D50 3.10908 0.00011 0.00000 0.08612 0.08612 -3.08798 D51 -1.07941 0.00009 0.00000 0.08237 0.08237 -0.99705 D52 1.00937 0.00010 0.00000 0.08164 0.08164 1.09101 D53 -1.12057 0.00012 0.00000 0.08712 0.08712 -1.03345 D54 0.97412 0.00010 0.00000 0.08337 0.08337 1.05749 D55 3.06290 0.00010 0.00000 0.08264 0.08264 -3.13764 D56 0.58332 0.00000 0.00000 0.00115 0.00115 0.58447 D57 2.15989 0.00015 0.00000 0.01865 0.01865 2.17854 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.152153 0.001800 NO RMS Displacement 0.034049 0.001200 NO Predicted change in Energy=-8.012614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884176 1.127330 -0.690554 2 1 0 -1.499092 2.139081 -0.577666 3 1 0 -1.763520 0.825383 -1.727943 4 1 0 -2.945386 1.123221 -0.444256 5 6 0 -1.157627 0.177965 0.247351 6 6 0 0.338301 -0.015908 -0.186480 7 1 0 -0.124793 -0.921816 -1.046848 8 6 0 1.251278 -0.733876 0.766359 9 1 0 0.676281 -1.555337 1.194696 10 1 0 1.520485 -0.068016 1.588985 11 6 0 2.506695 -1.278998 0.095108 12 1 0 3.135995 -0.481810 -0.299183 13 1 0 3.102162 -1.845994 0.809192 14 1 0 2.246437 -1.941900 -0.730254 15 6 0 -1.333691 0.572882 1.701751 16 1 0 -0.913079 -0.175471 2.370193 17 1 0 -0.836413 1.525479 1.882740 18 1 0 -2.392199 0.690106 1.932353 19 8 0 -1.630436 -1.165765 0.118071 20 8 0 -1.176683 -1.594027 -1.119769 21 8 0 0.870145 1.011631 -0.918293 22 8 0 1.702255 1.855875 -0.091290 23 1 0 2.525210 1.830580 -0.589345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088427 0.000000 3 H 1.087155 1.766030 0.000000 4 H 1.089425 1.772438 1.770132 0.000000 5 C 1.519484 2.154815 2.165189 2.137266 0.000000 6 C 2.549606 2.858849 2.738893 3.485207 1.569585 7 H 2.724220 3.387908 2.490386 3.535680 1.987766 8 C 3.926545 4.198192 4.212106 4.746197 2.627479 9 H 4.160145 4.639206 4.490242 4.793464 2.695369 10 H 4.268123 4.322442 4.752354 5.049467 3.005458 11 C 5.068277 5.308693 5.097713 5.982203 3.946287 12 H 5.286268 5.332041 5.268336 6.291293 4.378264 13 H 5.996121 6.243055 6.103128 6.852752 4.749514 14 H 5.146233 5.541360 4.973227 6.035874 4.127613 15 C 2.516658 2.770573 3.465734 2.739667 1.517312 16 H 3.465327 3.793473 4.303450 3.706480 2.165913 17 H 2.806808 2.620925 3.792980 3.166147 2.143238 18 H 2.707192 3.032715 3.716356 2.478280 2.150741 19 O 2.444697 3.379839 2.718484 2.699029 1.430340 20 O 2.844390 3.786016 2.562772 3.311807 2.238154 21 O 2.766141 2.645837 2.761596 3.846484 2.483060 22 O 3.708420 3.250444 3.968897 4.718255 3.333014 23 H 4.466261 4.036126 4.549729 5.518045 4.122437 6 7 8 9 10 6 C 0.000000 7 H 1.332426 0.000000 8 C 1.502300 2.283990 0.000000 9 H 2.095642 2.463247 1.090364 0.000000 10 H 2.133671 3.222349 1.092043 1.755069 0.000000 11 C 2.525197 2.890739 1.524404 2.153108 2.161193 12 H 2.838460 3.374218 2.179696 3.071535 2.519182 13 H 3.461142 3.835652 2.159726 2.473459 2.504194 14 H 2.765161 2.600679 2.165528 2.514012 3.068764 15 C 2.589913 3.354154 3.043787 2.970926 2.927420 16 H 2.850963 3.585330 2.751098 2.410785 2.558138 17 H 2.835048 3.883058 3.272529 3.500438 2.860155 18 H 3.527540 4.076157 4.081935 3.873205 4.000218 19 O 2.300185 1.919247 2.985143 2.575234 3.646498 20 O 2.378374 1.250463 3.192543 2.965084 4.115918 21 O 1.369031 2.178221 2.455628 3.330410 2.806248 22 O 2.317974 3.459301 2.765095 3.787182 2.560805 23 H 2.890396 3.848053 3.168165 4.250385 3.059291 11 12 13 14 15 11 C 0.000000 12 H 1.089491 0.000000 13 H 1.089028 1.758021 0.000000 14 H 1.090136 1.763235 1.763904 0.000000 15 C 4.556240 5.009412 5.130733 5.005605 0.000000 16 H 4.253074 4.859466 4.620556 4.766086 1.088008 17 H 4.715622 4.956816 5.294498 5.324886 1.089717 18 H 5.590349 6.075695 6.154778 5.961029 1.089659 19 O 4.138745 4.833297 4.830926 4.043783 2.370441 20 O 3.891329 4.528750 4.700308 3.462728 3.561056 21 O 2.992033 2.783477 4.016482 3.263875 3.451670 22 O 3.241804 2.750201 4.058872 3.889409 3.752070 23 H 3.184069 2.409233 3.975674 3.785389 4.660691 16 17 18 19 20 16 H 0.000000 17 H 1.771078 0.000000 18 H 1.768820 1.766572 0.000000 19 O 2.562681 3.314712 2.704839 0.000000 20 O 3.776456 4.343059 4.001274 1.386200 0.000000 21 O 3.924696 3.319965 4.344243 3.473905 3.319571 22 O 4.126165 3.232768 4.713671 4.503440 4.609542 23 H 4.960337 4.183874 5.642743 5.171839 5.070827 21 22 23 21 O 0.000000 22 O 1.445368 0.000000 23 H 1.875666 0.962265 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865202 1.117386 -0.706826 2 1 0 -1.475833 2.128119 -0.599655 3 1 0 -1.740812 0.807006 -1.741282 4 1 0 -2.927638 1.120201 -0.465852 5 6 0 -1.147919 0.171714 0.241878 6 6 0 0.349211 -0.032570 -0.182934 7 1 0 -0.113920 -0.942762 -1.038747 8 6 0 1.253954 -0.747629 0.779893 9 1 0 0.672884 -1.563068 1.211530 10 1 0 1.522239 -0.076837 1.598806 11 6 0 2.510080 -1.303802 0.119115 12 1 0 3.145164 -0.512636 -0.278018 13 1 0 3.099239 -1.868196 0.840457 14 1 0 2.250771 -1.971700 -0.702510 15 6 0 -1.329355 0.578487 1.692345 16 1 0 -0.915689 -0.166768 2.368538 17 1 0 -0.828420 1.530050 1.868627 18 1 0 -2.388427 0.702499 1.916720 19 8 0 -1.626523 -1.170691 0.120385 20 8 0 -1.168648 -1.610488 -1.111880 21 8 0 0.889636 0.986843 -0.919809 22 8 0 1.721644 1.833362 -0.095034 23 1 0 2.546949 1.800370 -0.588733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6493702 1.0934172 0.9071787 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0997616097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0835865105 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001966 0.000574 0.003003 Ang= -0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 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) = -537.129082150 A.U. after 17 cycles NFock= 17 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7621, after 0.7501 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 0.000037266 0.000023830 -0.000015173 2 1 -0.000023942 -0.000004706 -0.000002969 3 1 -0.000031922 -0.000011814 0.000009101 4 1 0.000031127 0.000018862 0.000024828 5 6 0.000049600 -0.000205419 -0.000099022 6 6 -0.000379350 0.000000602 -0.000077390 7 1 -0.000328435 -0.000458190 -0.000030377 8 6 -0.000012049 -0.000022357 -0.000183524 9 1 -0.000048004 0.000123905 -0.000002992 10 1 -0.000063265 0.000026028 0.000134307 11 6 0.000268591 -0.000137028 0.000015596 12 1 -0.000058559 0.000033990 -0.000079569 13 1 0.000000473 -0.000009935 -0.000043324 14 1 0.000046375 -0.000034181 0.000073457 15 6 -0.000019766 0.000008141 0.000032030 16 1 0.000026850 0.000018668 -0.000003018 17 1 -0.000041784 -0.000004602 -0.000002227 18 1 0.000021213 -0.000042313 -0.000008317 19 8 0.000018436 0.000198906 -0.000059570 20 8 0.000430290 0.000454023 0.000212614 21 8 -0.000732294 -0.000689531 -0.000612947 22 8 0.000637971 0.000542741 0.000754765 23 1 0.000171177 0.000170380 -0.000036277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754765 RMS 0.000238395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293558 RMS 0.000144011 Search for a saddle point. Step number 10 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 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12097 0.00126 0.00176 0.00190 0.00261 Eigenvalues --- 0.00347 0.00515 0.00846 0.01515 0.02472 Eigenvalues --- 0.03185 0.03239 0.03583 0.03750 0.04280 Eigenvalues --- 0.04365 0.04434 0.04514 0.04568 0.04596 Eigenvalues --- 0.05504 0.06337 0.07068 0.07292 0.09782 Eigenvalues --- 0.10304 0.11569 0.12015 0.12115 0.12335 Eigenvalues --- 0.13033 0.14046 0.14366 0.14783 0.15049 Eigenvalues --- 0.15349 0.15753 0.16044 0.17701 0.19451 Eigenvalues --- 0.20954 0.21774 0.23958 0.25264 0.26017 Eigenvalues --- 0.26917 0.27561 0.28605 0.29986 0.31155 Eigenvalues --- 0.32424 0.32830 0.33019 0.33084 0.33217 Eigenvalues --- 0.33356 0.33439 0.33623 0.33898 0.33995 Eigenvalues --- 0.34150 0.44963 0.48965 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73953 0.57456 0.18674 0.11043 -0.08650 R10 A39 D34 D36 D35 1 -0.07989 0.07627 -0.06610 -0.06131 -0.06063 RFO step: Lambda0=1.758695118D-06 Lambda=-2.98868155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033037 RMS(Int)= 0.00025242 Iteration 2 RMS(Cart)= 0.00024851 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 -0.00001 0.00000 -0.00009 -0.00009 2.05674 R2 2.05443 -0.00001 0.00000 0.00002 0.00002 2.05444 R3 2.05871 -0.00002 0.00000 -0.00003 -0.00003 2.05869 R4 2.87141 0.00000 0.00000 0.00002 0.00002 2.87143 R5 2.96609 -0.00010 0.00000 0.00033 0.00033 2.96642 R6 2.86731 0.00001 0.00000 0.00000 0.00000 2.86730 R7 2.70295 -0.00029 0.00000 -0.00062 -0.00063 2.70233 R8 2.51792 0.00001 0.00000 -0.00353 -0.00353 2.51439 R9 2.83894 0.00004 0.00000 0.00047 0.00047 2.83941 R10 2.58709 -0.00001 0.00000 -0.00089 -0.00089 2.58620 R11 2.36303 -0.00052 0.00000 0.00212 0.00212 2.36515 R12 2.06049 -0.00007 0.00000 -0.00008 -0.00008 2.06041 R13 2.06366 0.00010 0.00000 0.00020 0.00020 2.06386 R14 2.88071 0.00028 0.00000 0.00041 0.00041 2.88112 R15 2.05884 0.00002 0.00000 -0.00021 -0.00021 2.05863 R16 2.05796 -0.00002 0.00000 -0.00008 -0.00008 2.05789 R17 2.06006 -0.00005 0.00000 -0.00006 -0.00006 2.06000 R18 2.05604 0.00000 0.00000 -0.00009 -0.00009 2.05594 R19 2.05927 -0.00002 0.00000 -0.00012 -0.00012 2.05915 R20 2.05916 -0.00003 0.00000 -0.00003 -0.00003 2.05913 R21 2.61954 -0.00013 0.00000 -0.00142 -0.00142 2.61812 R22 2.73135 0.00129 0.00000 0.00593 0.00593 2.73728 R23 1.81842 0.00016 0.00000 0.00014 0.00014 1.81856 A1 1.89429 0.00000 0.00000 0.00033 0.00033 1.89462 A2 1.90148 -0.00002 0.00000 -0.00028 -0.00028 1.90120 A3 1.92580 0.00003 0.00000 0.00022 0.00022 1.92602 A4 1.89948 0.00000 0.00000 -0.00001 -0.00001 1.89947 A5 1.94164 0.00001 0.00000 -0.00036 -0.00036 1.94127 A6 1.90061 -0.00003 0.00000 0.00009 0.00009 1.90070 A7 1.94151 0.00001 0.00000 0.00005 0.00005 1.94156 A8 1.95364 -0.00002 0.00000 -0.00031 -0.00031 1.95333 A9 1.95316 0.00002 0.00000 -0.00011 -0.00011 1.95305 A10 1.99071 0.00002 0.00000 0.00105 0.00105 1.99176 A11 1.74571 -0.00001 0.00000 -0.00022 -0.00022 1.74549 A12 1.86794 -0.00002 0.00000 -0.00049 -0.00049 1.86745 A13 1.50195 0.00000 0.00000 0.00149 0.00149 1.50344 A14 2.05209 0.00004 0.00000 -0.00031 -0.00031 2.05178 A15 2.01008 0.00000 0.00000 -0.00062 -0.00062 2.00945 A16 1.87113 0.00000 0.00000 0.00000 0.00000 1.87113 A17 1.87565 0.00007 0.00000 0.00133 0.00133 1.87699 A18 2.05065 -0.00007 0.00000 -0.00073 -0.00073 2.04992 A19 2.33993 -0.00008 0.00000 -0.00081 -0.00081 2.33912 A20 1.86370 -0.00009 0.00000 -0.00043 -0.00043 1.86327 A21 1.91366 -0.00011 0.00000 -0.00052 -0.00052 1.91314 A22 1.97371 0.00020 0.00000 0.00061 0.00061 1.97432 A23 1.86862 -0.00001 0.00000 -0.00081 -0.00081 1.86781 A24 1.91545 0.00001 0.00000 0.00093 0.00093 1.91637 A25 1.92487 -0.00001 0.00000 0.00014 0.00014 1.92501 A26 1.95346 -0.00006 0.00000 -0.00162 -0.00162 1.95184 A27 1.92597 0.00005 0.00000 0.00031 0.00031 1.92628 A28 1.93288 0.00004 0.00000 -0.00016 -0.00016 1.93272 A29 1.87804 0.00003 0.00000 0.00155 0.00155 1.87959 A30 1.88477 -0.00001 0.00000 0.00040 0.00040 1.88516 A31 1.88640 -0.00006 0.00000 -0.00039 -0.00039 1.88601 A32 1.94445 0.00000 0.00000 0.00064 0.00064 1.94509 A33 1.91110 0.00002 0.00000 0.00021 0.00021 1.91131 A34 1.92151 -0.00002 0.00000 -0.00079 -0.00079 1.92073 A35 1.89950 -0.00001 0.00000 0.00009 0.00009 1.89959 A36 1.89601 0.00001 0.00000 -0.00025 -0.00025 1.89576 A37 1.89030 0.00000 0.00000 0.00008 0.00008 1.89038 A38 1.83666 -0.00005 0.00000 0.00030 0.00030 1.83696 A39 1.62803 0.00015 0.00000 0.00036 0.00036 1.62839 A40 1.93500 -0.00011 0.00000 -0.00198 -0.00198 1.93302 A41 1.75265 0.00027 0.00000 -0.00265 -0.00265 1.75000 D1 -1.19637 -0.00001 0.00000 0.00632 0.00632 -1.19005 D2 1.05348 0.00001 0.00000 0.00754 0.00754 1.06102 D3 -3.13281 -0.00002 0.00000 0.00662 0.00662 -3.12619 D4 0.90715 0.00002 0.00000 0.00665 0.00665 0.91381 D5 -3.12619 0.00004 0.00000 0.00787 0.00787 -3.11831 D6 -1.02929 0.00001 0.00000 0.00695 0.00695 -1.02234 D7 3.00059 0.00001 0.00000 0.00648 0.00648 3.00706 D8 -1.03275 0.00003 0.00000 0.00770 0.00770 -1.02506 D9 1.06414 0.00001 0.00000 0.00677 0.00677 1.07092 D10 -1.44676 -0.00002 0.00000 -0.00152 -0.00152 -1.44828 D11 2.96248 -0.00003 0.00000 -0.00227 -0.00227 2.96020 D12 0.42875 0.00006 0.00000 0.00061 0.00061 0.42937 D13 2.60647 -0.00002 0.00000 -0.00202 -0.00202 2.60445 D14 0.73252 -0.00003 0.00000 -0.00277 -0.00277 0.72975 D15 -1.80120 0.00006 0.00000 0.00011 0.00011 -1.80109 D16 0.61923 0.00000 0.00000 -0.00174 -0.00174 0.61749 D17 -1.25472 0.00000 0.00000 -0.00249 -0.00249 -1.25721 D18 2.49474 0.00008 0.00000 0.00039 0.00039 2.49513 D19 3.02227 0.00001 0.00000 0.01158 0.01158 3.03386 D20 -1.15881 0.00002 0.00000 0.01226 0.01226 -1.14655 D21 0.91760 0.00002 0.00000 0.01200 0.01200 0.92960 D22 -1.03719 0.00003 0.00000 0.01228 0.01228 -1.02491 D23 1.06491 0.00004 0.00000 0.01295 0.01295 1.07786 D24 3.14132 0.00004 0.00000 0.01270 0.01270 -3.12917 D25 0.87630 0.00001 0.00000 0.01224 0.01224 0.88854 D26 2.97840 0.00002 0.00000 0.01292 0.01292 2.99132 D27 -1.22838 0.00002 0.00000 0.01266 0.01266 -1.21571 D28 1.22944 0.00007 0.00000 0.00098 0.00098 1.23042 D29 -0.82793 0.00005 0.00000 0.00109 0.00108 -0.82685 D30 -2.90748 0.00004 0.00000 0.00020 0.00020 -2.90728 D31 -0.35803 0.00003 0.00000 0.00361 0.00361 -0.35442 D32 1.69574 0.00007 0.00000 0.00375 0.00375 1.69949 D33 -2.36802 0.00002 0.00000 0.00370 0.00370 -2.36432 D34 0.69504 -0.00004 0.00000 0.00057 0.00057 0.69561 D35 -1.32368 0.00008 0.00000 0.00202 0.00202 -1.32165 D36 2.80353 0.00003 0.00000 0.00180 0.00180 2.80534 D37 -0.95634 -0.00005 0.00000 -0.00108 -0.00108 -0.95742 D38 -2.97505 0.00006 0.00000 0.00037 0.00037 -2.97468 D39 1.15216 0.00001 0.00000 0.00015 0.00015 1.15231 D40 -3.06861 -0.00010 0.00000 -0.00234 -0.00234 -3.07095 D41 1.19586 0.00002 0.00000 -0.00089 -0.00089 1.19497 D42 -0.96012 -0.00003 0.00000 -0.00111 -0.00111 -0.96122 D43 1.76946 -0.00002 0.00000 0.00141 0.00141 1.77087 D44 -2.87470 0.00002 0.00000 0.00357 0.00357 -2.87113 D45 -0.76478 0.00003 0.00000 0.00414 0.00413 -0.76065 D46 -0.11411 -0.00001 0.00000 -0.00321 -0.00321 -0.11732 D47 1.11634 -0.00006 0.00000 -0.01935 -0.01935 1.09700 D48 -3.07590 -0.00002 0.00000 -0.01825 -0.01825 -3.09416 D49 -0.98785 -0.00004 0.00000 -0.01864 -0.01864 -1.00649 D50 -3.08798 -0.00004 0.00000 -0.01886 -0.01886 -3.10684 D51 -0.99705 0.00000 0.00000 -0.01776 -0.01776 -1.01481 D52 1.09101 -0.00002 0.00000 -0.01815 -0.01815 1.07286 D53 -1.03345 -0.00006 0.00000 -0.01920 -0.01920 -1.05265 D54 1.05749 -0.00002 0.00000 -0.01811 -0.01811 1.03938 D55 -3.13764 -0.00004 0.00000 -0.01850 -0.01850 3.12705 D56 0.58447 0.00002 0.00000 0.00100 0.00100 0.58547 D57 2.17854 0.00019 0.00000 0.05533 0.05533 2.23387 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.063694 0.001800 NO RMS Displacement 0.010335 0.001200 NO Predicted change in Energy=-1.418736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880921 1.130871 -0.689943 2 1 0 -1.489352 2.140380 -0.579797 3 1 0 -1.765831 0.826453 -1.727252 4 1 0 -2.941244 1.133820 -0.439904 5 6 0 -1.156985 0.178121 0.246571 6 6 0 0.338871 -0.018477 -0.186914 7 1 0 -0.123193 -0.922256 -1.047180 8 6 0 1.250217 -0.737828 0.766833 9 1 0 0.673338 -1.558245 1.194533 10 1 0 1.518304 -0.072294 1.590228 11 6 0 2.506623 -1.283791 0.097626 12 1 0 3.126533 -0.486929 -0.311610 13 1 0 3.109675 -1.836000 0.816853 14 1 0 2.247211 -1.960845 -0.716395 15 6 0 -1.334477 0.570179 1.701568 16 1 0 -0.905861 -0.174228 2.369251 17 1 0 -0.846726 1.527615 1.882583 18 1 0 -2.393887 0.676462 1.933259 19 8 0 -1.632546 -1.163990 0.114270 20 8 0 -1.178233 -1.591302 -1.122852 21 8 0 0.872775 1.009541 -0.915664 22 8 0 1.709050 1.849074 -0.082602 23 1 0 2.514811 1.864286 -0.608545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088378 0.000000 3 H 1.087164 1.766210 0.000000 4 H 1.089410 1.772208 1.770123 0.000000 5 C 1.519497 2.154950 2.164949 2.137332 0.000000 6 C 2.549806 2.856119 2.741590 3.485820 1.569759 7 H 2.726272 3.385939 2.493741 3.540854 1.988303 8 C 3.926609 4.195562 4.214734 4.746328 2.627596 9 H 4.160147 4.637381 4.491454 4.794142 2.695122 10 H 4.266323 4.318672 4.753836 5.046158 3.004212 11 C 5.069655 5.305815 5.102664 5.984400 3.947328 12 H 5.275889 5.317995 5.259680 6.281815 4.370628 13 H 5.998233 6.238051 6.109967 6.856595 4.752505 14 H 5.157603 5.549830 4.989526 6.047599 4.134130 15 C 2.516406 2.773832 3.465336 2.735926 1.517310 16 H 3.465933 3.794042 4.303748 3.707442 2.166330 17 H 2.800867 2.617588 3.790421 3.152146 2.143345 18 H 2.711238 3.045766 3.717027 2.478039 2.150159 19 O 2.444348 3.379511 2.714928 2.701802 1.430009 20 O 2.844540 3.783802 2.560491 3.316763 2.237550 21 O 2.765594 2.640313 2.766665 3.845586 2.482333 22 O 3.711141 3.249898 3.978118 4.718525 3.333856 23 H 4.457239 4.013774 4.544502 5.507318 4.129947 6 7 8 9 10 6 C 0.000000 7 H 1.330555 0.000000 8 C 1.502549 2.282743 0.000000 9 H 2.095508 2.462564 1.090321 0.000000 10 H 2.133587 3.220693 1.092147 1.754591 0.000000 11 C 2.526091 2.890886 1.524622 2.153942 2.161565 12 H 2.829498 3.360251 2.178658 3.071539 2.524938 13 H 3.462413 3.842003 2.160108 2.481034 2.498245 14 H 2.773969 2.609003 2.165579 2.508148 3.068947 15 C 2.590941 3.354130 3.043889 2.969612 2.926350 16 H 2.847384 3.583869 2.744824 2.406103 2.548302 17 H 2.842334 3.887015 3.282423 3.508067 2.870287 18 H 3.527894 4.073692 4.079248 3.866199 3.997942 19 O 2.299869 1.919779 2.986265 2.576724 3.646657 20 O 2.377260 1.251583 3.193227 2.966426 4.115762 21 O 1.368558 2.177405 2.454905 3.329599 2.804740 22 O 2.318624 3.459450 2.761183 3.783331 2.554682 23 H 2.908141 3.862160 3.203414 4.284370 3.094829 11 12 13 14 15 11 C 0.000000 12 H 1.089381 0.000000 13 H 1.088988 1.758894 0.000000 14 H 1.090103 1.763373 1.763599 0.000000 15 C 4.556741 5.007092 5.130586 5.008105 0.000000 16 H 4.246935 4.852319 4.614754 4.759734 1.087959 17 H 4.725995 4.965850 5.301207 5.338210 1.089656 18 H 5.588125 6.071899 6.152075 5.959517 1.089645 19 O 4.140936 4.825828 4.840856 4.046912 2.369748 20 O 3.893880 4.517606 4.712589 3.469213 3.560023 21 O 2.992589 2.771954 4.012785 3.279020 3.451797 22 O 3.237815 2.742009 4.043580 3.899588 3.752584 23 H 3.226319 2.447567 4.009706 3.835996 4.672082 16 17 18 19 20 16 H 0.000000 17 H 1.771048 0.000000 18 H 1.768611 1.766561 0.000000 19 O 2.567613 3.314993 2.697336 0.000000 20 O 3.778501 4.343982 3.995045 1.385449 0.000000 21 O 3.918612 3.324947 4.347228 3.472987 3.318727 22 O 4.116199 3.239951 4.719407 4.503729 4.610283 23 H 4.972304 4.197499 5.653937 5.185893 5.083717 21 22 23 21 O 0.000000 22 O 1.448504 0.000000 23 H 1.876484 0.962340 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864372 1.119838 -0.705351 2 1 0 -1.469210 2.128684 -0.602183 3 1 0 -1.746591 0.806271 -1.739628 4 1 0 -2.925609 1.129069 -0.459374 5 6 0 -1.147762 0.172137 0.241857 6 6 0 0.348922 -0.033993 -0.184283 7 1 0 -0.113491 -0.943134 -1.038692 8 6 0 1.253804 -0.748902 0.778914 9 1 0 0.672061 -1.563416 1.211281 10 1 0 1.521434 -0.077541 1.597714 11 6 0 2.510539 -1.305416 0.119081 12 1 0 3.135148 -0.514470 -0.294462 13 1 0 3.108679 -1.853941 0.845197 14 1 0 2.251502 -1.988251 -0.690215 15 6 0 -1.329168 0.577094 1.692833 16 1 0 -0.906032 -0.163367 2.368353 17 1 0 -0.838299 1.534084 1.867668 18 1 0 -2.389012 0.689496 1.919600 19 8 0 -1.628154 -1.169152 0.119004 20 8 0 -1.170891 -1.608625 -1.112760 21 8 0 0.889649 0.985755 -0.919590 22 8 0 1.726114 1.828947 -0.090424 23 1 0 2.533903 1.836564 -0.613412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500696 1.0927064 0.9069340 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0420632256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0259199620 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000139 0.000224 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 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) = -537.129096284 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 0.000001512 0.000001511 -0.000001894 2 1 -0.000002097 0.000001363 0.000001410 3 1 -0.000001227 0.000000411 0.000000190 4 1 0.000001865 0.000000840 0.000000915 5 6 0.000005568 -0.000008813 -0.000006631 6 6 -0.000018843 -0.000000017 0.000020745 7 1 -0.000040236 -0.000041819 -0.000016976 8 6 -0.000003886 -0.000013263 -0.000017013 9 1 -0.000001846 0.000008906 0.000003438 10 1 -0.000003885 0.000003246 0.000006028 11 6 0.000025749 -0.000006929 0.000001058 12 1 -0.000006432 0.000008712 0.000001547 13 1 -0.000003862 -0.000008512 -0.000004448 14 1 0.000002615 -0.000002533 0.000001964 15 6 0.000000518 0.000000104 0.000002199 16 1 -0.000002321 0.000000543 0.000001204 17 1 0.000000350 -0.000000243 0.000001322 18 1 0.000001859 0.000001567 -0.000001327 19 8 -0.000001323 0.000015603 0.000003936 20 8 0.000043897 0.000035013 0.000011938 21 8 -0.000029148 -0.000026169 -0.000047607 22 8 0.000021557 0.000031395 0.000043789 23 1 0.000009618 -0.000000917 -0.000005788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047607 RMS 0.000015735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057737 RMS 0.000008500 Search for a saddle point. Step number 11 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 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12116 0.00149 0.00178 0.00245 0.00263 Eigenvalues --- 0.00320 0.00514 0.00865 0.01518 0.02475 Eigenvalues --- 0.03184 0.03239 0.03581 0.03750 0.04280 Eigenvalues --- 0.04365 0.04434 0.04515 0.04568 0.04596 Eigenvalues --- 0.05503 0.06337 0.07068 0.07292 0.09786 Eigenvalues --- 0.10303 0.11575 0.12015 0.12117 0.12335 Eigenvalues --- 0.13041 0.14047 0.14375 0.14800 0.15052 Eigenvalues --- 0.15378 0.15759 0.16045 0.17710 0.19454 Eigenvalues --- 0.20955 0.21777 0.24090 0.25270 0.26023 Eigenvalues --- 0.26922 0.27562 0.28647 0.29987 0.31156 Eigenvalues --- 0.32426 0.32830 0.33019 0.33084 0.33217 Eigenvalues --- 0.33356 0.33439 0.33623 0.33899 0.33995 Eigenvalues --- 0.34150 0.45019 0.48967 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73915 0.57387 0.18658 0.11464 -0.08664 R10 A39 D34 D36 D35 1 -0.07978 0.07623 -0.06728 -0.06298 -0.06196 RFO step: Lambda0=1.771775317D-08 Lambda=-1.29174360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086621 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 R2 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R3 2.05869 0.00000 0.00000 0.00000 0.00000 2.05868 R4 2.87143 0.00000 0.00000 0.00000 0.00000 2.87143 R5 2.96642 -0.00001 0.00000 -0.00007 -0.00007 2.96634 R6 2.86730 0.00000 0.00000 0.00001 0.00001 2.86731 R7 2.70233 -0.00002 0.00000 0.00004 0.00004 2.70236 R8 2.51439 0.00001 0.00000 -0.00003 -0.00003 2.51435 R9 2.83941 0.00001 0.00000 0.00003 0.00003 2.83943 R10 2.58620 0.00001 0.00000 0.00004 0.00004 2.58624 R11 2.36515 -0.00005 0.00000 -0.00011 -0.00011 2.36504 R12 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R13 2.06386 0.00001 0.00000 0.00004 0.00004 2.06390 R14 2.88112 0.00002 0.00000 0.00003 0.00003 2.88115 R15 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R16 2.05789 0.00000 0.00000 -0.00001 -0.00001 2.05788 R17 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R18 2.05594 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 R21 2.61812 0.00000 0.00000 -0.00013 -0.00013 2.61799 R22 2.73728 0.00006 0.00000 0.00036 0.00036 2.73764 R23 1.81856 0.00001 0.00000 0.00002 0.00002 1.81858 A1 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A2 1.90120 0.00000 0.00000 -0.00002 -0.00002 1.90119 A3 1.92602 0.00000 0.00000 -0.00001 -0.00001 1.92601 A4 1.89947 0.00000 0.00000 0.00002 0.00002 1.89948 A5 1.94127 0.00000 0.00000 0.00003 0.00003 1.94130 A6 1.90070 0.00000 0.00000 -0.00002 -0.00002 1.90068 A7 1.94156 0.00000 0.00000 -0.00001 -0.00001 1.94156 A8 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A9 1.95305 0.00000 0.00000 -0.00001 -0.00001 1.95304 A10 1.99176 0.00000 0.00000 0.00007 0.00007 1.99183 A11 1.74549 0.00000 0.00000 0.00000 0.00000 1.74549 A12 1.86745 0.00000 0.00000 -0.00005 -0.00005 1.86740 A13 1.50344 0.00000 0.00000 0.00009 0.00009 1.50352 A14 2.05178 0.00000 0.00000 -0.00002 -0.00002 2.05176 A15 2.00945 0.00000 0.00000 0.00008 0.00008 2.00954 A16 1.87113 0.00000 0.00000 0.00016 0.00016 1.87129 A17 1.87699 0.00000 0.00000 -0.00013 -0.00013 1.87685 A18 2.04992 0.00000 0.00000 -0.00012 -0.00012 2.04981 A19 2.33912 -0.00001 0.00000 -0.00009 -0.00009 2.33903 A20 1.86327 -0.00001 0.00000 0.00001 0.00001 1.86329 A21 1.91314 -0.00001 0.00000 -0.00010 -0.00010 1.91304 A22 1.97432 0.00001 0.00000 0.00011 0.00011 1.97442 A23 1.86781 0.00000 0.00000 -0.00014 -0.00014 1.86767 A24 1.91637 0.00001 0.00000 0.00017 0.00017 1.91655 A25 1.92501 -0.00001 0.00000 -0.00006 -0.00006 1.92495 A26 1.95184 -0.00002 0.00000 -0.00013 -0.00013 1.95171 A27 1.92628 0.00001 0.00000 0.00002 0.00002 1.92630 A28 1.93272 0.00001 0.00000 0.00008 0.00008 1.93280 A29 1.87959 0.00001 0.00000 0.00007 0.00007 1.87966 A30 1.88516 0.00000 0.00000 0.00001 0.00001 1.88518 A31 1.88601 -0.00001 0.00000 -0.00006 -0.00006 1.88596 A32 1.94509 0.00000 0.00000 -0.00001 -0.00001 1.94508 A33 1.91131 0.00000 0.00000 0.00001 0.00001 1.91132 A34 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A35 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A36 1.89576 0.00000 0.00000 0.00000 0.00000 1.89577 A37 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A38 1.83696 0.00000 0.00000 -0.00002 -0.00002 1.83694 A39 1.62839 0.00001 0.00000 0.00011 0.00011 1.62850 A40 1.93302 -0.00002 0.00000 -0.00032 -0.00032 1.93270 A41 1.75000 0.00000 0.00000 -0.00004 -0.00004 1.74996 D1 -1.19005 0.00000 0.00000 -0.00023 -0.00023 -1.19027 D2 1.06102 0.00000 0.00000 -0.00014 -0.00014 1.06088 D3 -3.12619 0.00000 0.00000 -0.00021 -0.00021 -3.12641 D4 0.91381 0.00000 0.00000 -0.00021 -0.00021 0.91360 D5 -3.11831 0.00000 0.00000 -0.00013 -0.00013 -3.11844 D6 -1.02234 0.00000 0.00000 -0.00020 -0.00020 -1.02254 D7 3.00706 0.00000 0.00000 -0.00019 -0.00019 3.00688 D8 -1.02506 0.00000 0.00000 -0.00010 -0.00010 -1.02516 D9 1.07092 0.00000 0.00000 -0.00017 -0.00017 1.07075 D10 -1.44828 0.00000 0.00000 -0.00010 -0.00010 -1.44838 D11 2.96020 0.00000 0.00000 -0.00033 -0.00033 2.95988 D12 0.42937 0.00000 0.00000 -0.00020 -0.00020 0.42917 D13 2.60445 0.00000 0.00000 -0.00015 -0.00015 2.60431 D14 0.72975 0.00000 0.00000 -0.00037 -0.00037 0.72938 D15 -1.80109 0.00000 0.00000 -0.00024 -0.00024 -1.80133 D16 0.61749 0.00000 0.00000 -0.00011 -0.00011 0.61738 D17 -1.25721 0.00000 0.00000 -0.00034 -0.00034 -1.25755 D18 2.49513 0.00000 0.00000 -0.00021 -0.00021 2.49493 D19 3.03386 0.00000 0.00000 -0.00049 -0.00049 3.03337 D20 -1.14655 0.00000 0.00000 -0.00049 -0.00049 -1.14705 D21 0.92960 0.00000 0.00000 -0.00048 -0.00048 0.92912 D22 -1.02491 0.00000 0.00000 -0.00044 -0.00044 -1.02536 D23 1.07786 0.00000 0.00000 -0.00045 -0.00045 1.07741 D24 -3.12917 0.00000 0.00000 -0.00044 -0.00044 -3.12960 D25 0.88854 0.00000 0.00000 -0.00045 -0.00045 0.88810 D26 2.99132 0.00000 0.00000 -0.00045 -0.00045 2.99087 D27 -1.21571 0.00000 0.00000 -0.00044 -0.00044 -1.21615 D28 1.23042 0.00000 0.00000 0.00008 0.00008 1.23050 D29 -0.82685 0.00000 0.00000 0.00009 0.00009 -0.82676 D30 -2.90728 0.00000 0.00000 0.00004 0.00004 -2.90724 D31 -0.35442 0.00000 0.00000 0.00019 0.00019 -0.35423 D32 1.69949 0.00000 0.00000 0.00020 0.00020 1.69970 D33 -2.36432 0.00000 0.00000 0.00008 0.00008 -2.36424 D34 0.69561 0.00000 0.00000 0.00118 0.00118 0.69679 D35 -1.32165 0.00001 0.00000 0.00139 0.00139 -1.32026 D36 2.80534 0.00001 0.00000 0.00147 0.00147 2.80681 D37 -0.95742 0.00000 0.00000 0.00100 0.00100 -0.95642 D38 -2.97468 0.00000 0.00000 0.00121 0.00121 -2.97347 D39 1.15231 0.00001 0.00000 0.00129 0.00129 1.15360 D40 -3.07095 0.00000 0.00000 0.00112 0.00112 -3.06983 D41 1.19497 0.00000 0.00000 0.00133 0.00133 1.19630 D42 -0.96122 0.00001 0.00000 0.00141 0.00141 -0.95981 D43 1.77087 0.00000 0.00000 -0.00216 -0.00216 1.76871 D44 -2.87113 0.00000 0.00000 -0.00209 -0.00209 -2.87322 D45 -0.76065 0.00000 0.00000 -0.00206 -0.00206 -0.76271 D46 -0.11732 0.00000 0.00000 -0.00017 -0.00017 -0.11750 D47 1.09700 0.00000 0.00000 0.00083 0.00083 1.09783 D48 -3.09416 0.00000 0.00000 0.00085 0.00085 -3.09330 D49 -1.00649 0.00000 0.00000 0.00085 0.00085 -1.00564 D50 -3.10684 0.00000 0.00000 0.00104 0.00104 -3.10580 D51 -1.01481 0.00000 0.00000 0.00106 0.00106 -1.01375 D52 1.07286 0.00000 0.00000 0.00106 0.00106 1.07391 D53 -1.05265 0.00000 0.00000 0.00093 0.00093 -1.05172 D54 1.03938 0.00000 0.00000 0.00096 0.00096 1.04034 D55 3.12705 0.00000 0.00000 0.00095 0.00095 3.12800 D56 0.58547 0.00000 0.00000 0.00003 0.00003 0.58550 D57 2.23387 0.00000 0.00000 -0.00026 -0.00026 2.23360 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003121 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-5.572830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880724 1.131006 -0.689961 2 1 0 -1.488854 2.140410 -0.579922 3 1 0 -1.765868 0.826500 -1.727268 4 1 0 -2.941007 1.134285 -0.439760 5 6 0 -1.156949 0.178120 0.246537 6 6 0 0.338676 -0.019171 -0.187292 7 1 0 -0.123859 -0.923013 -1.047214 8 6 0 1.250056 -0.738367 0.766564 9 1 0 0.673404 -1.559122 1.193925 10 1 0 1.517405 -0.072882 1.590266 11 6 0 2.507137 -1.283379 0.097812 12 1 0 3.127120 -0.485867 -0.310048 13 1 0 3.109719 -1.836224 0.816938 14 1 0 2.248615 -1.959645 -0.717145 15 6 0 -1.334006 0.570449 1.701520 16 1 0 -0.905959 -0.174270 2.369223 17 1 0 -0.845442 1.527488 1.882430 18 1 0 -2.393307 0.677630 1.933281 19 8 0 -1.633107 -1.163835 0.114576 20 8 0 -1.179196 -1.591532 -1.122483 21 8 0 0.872854 1.008347 -0.916583 22 8 0 1.707398 1.849346 -0.082931 23 1 0 2.514044 1.864340 -0.607546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088378 0.000000 3 H 1.087163 1.766211 0.000000 4 H 1.089409 1.772197 1.770130 0.000000 5 C 1.519496 2.154943 2.164968 2.137316 0.000000 6 C 2.549769 2.856189 2.741495 3.485760 1.569721 7 H 2.726389 3.386168 2.493885 3.540875 1.988356 8 C 3.926551 4.195475 4.214713 4.746267 2.627555 9 H 4.160455 4.637719 4.491616 4.794511 2.695505 10 H 4.265684 4.318098 4.753399 5.045364 3.003461 11 C 5.069828 5.305619 5.103046 5.984676 3.947609 12 H 5.276089 5.317648 5.260432 6.282028 4.370802 13 H 5.998310 6.237925 6.110191 6.856712 4.752620 14 H 5.157936 5.549590 4.989892 6.048266 4.134802 15 C 2.516408 2.773759 3.465351 2.735954 1.517316 16 H 3.465908 3.794070 4.303745 3.707306 2.166327 17 H 2.801107 2.617791 3.790579 3.152549 2.143356 18 H 2.711031 3.045317 3.716916 2.477869 2.150162 19 O 2.444358 3.379522 2.715041 2.701712 1.430029 20 O 2.844543 3.783867 2.560630 3.316650 2.237493 21 O 2.765609 2.640562 2.766429 3.845615 2.482382 22 O 3.709329 3.247729 3.976637 4.716599 3.332571 23 H 4.456294 4.012501 4.544065 5.506243 4.129041 6 7 8 9 10 6 C 0.000000 7 H 1.330539 0.000000 8 C 1.502563 2.282877 0.000000 9 H 2.095532 2.462309 1.090322 0.000000 10 H 2.133542 3.220679 1.092168 1.754518 0.000000 11 C 2.526208 2.891900 1.524638 2.154083 2.161548 12 H 2.829893 3.362049 2.178582 3.071569 2.524467 13 H 3.462490 3.842531 2.160133 2.480834 2.498575 14 H 2.773815 2.610016 2.165648 2.508764 3.068988 15 C 2.590970 3.354165 3.043767 2.970256 2.925200 16 H 2.847620 3.583899 2.745017 2.406975 2.547498 17 H 2.842189 3.886959 3.281824 3.508290 2.868726 18 H 3.527902 4.073794 4.079260 3.867095 3.996823 19 O 2.299849 1.919786 2.986425 2.577061 3.646034 20 O 2.377149 1.251527 3.193376 2.966298 4.115454 21 O 1.368577 2.177304 2.454847 3.329553 2.805137 22 O 2.318544 3.459670 2.761713 3.783802 2.555513 23 H 2.907998 3.862794 3.203112 4.284080 3.094591 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.088984 1.758938 0.000000 14 H 1.090103 1.763383 1.763560 0.000000 15 C 4.556636 5.006381 5.130424 5.008641 0.000000 16 H 4.247193 4.851939 4.614905 4.760732 1.087960 17 H 4.724999 4.964052 5.300296 5.337703 1.089654 18 H 5.588278 6.071356 6.152152 5.960488 1.089642 19 O 4.142003 4.826977 4.841469 4.048807 2.369724 20 O 3.895270 4.519613 4.713388 3.471267 3.559932 21 O 2.991970 2.771692 4.012511 3.277418 3.452021 22 O 3.238242 2.742337 4.044711 3.899173 3.750997 23 H 3.225788 2.447006 4.009757 3.834752 4.670484 16 17 18 19 20 16 H 0.000000 17 H 1.771047 0.000000 18 H 1.768610 1.766558 0.000000 19 O 2.567375 3.314957 2.697514 0.000000 20 O 3.778266 4.343866 3.995103 1.385378 0.000000 21 O 3.919091 3.325135 4.347287 3.472967 3.318534 22 O 4.115545 3.237782 4.717394 4.503026 4.610069 23 H 4.971267 4.195187 5.652094 5.185572 5.084115 21 22 23 21 O 0.000000 22 O 1.448696 0.000000 23 H 1.876628 0.962353 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864144 1.119893 -0.705105 2 1 0 -1.468834 2.128678 -0.601910 3 1 0 -1.746563 0.806398 -1.739425 4 1 0 -2.925338 1.129257 -0.458951 5 6 0 -1.147533 0.172036 0.241947 6 6 0 0.348943 -0.034499 -0.184581 7 1 0 -0.113815 -0.943652 -1.038766 8 6 0 1.253983 -0.749243 0.778612 9 1 0 0.672600 -1.564250 1.210540 10 1 0 1.520783 -0.077997 1.597805 11 6 0 2.511471 -1.304520 0.119134 12 1 0 3.136024 -0.512760 -0.292939 13 1 0 3.109235 -1.853688 0.845067 14 1 0 2.253426 -1.986508 -0.691192 15 6 0 -1.328546 0.577035 1.692967 16 1 0 -0.905856 -0.163762 2.368400 17 1 0 -0.837010 1.533676 1.867827 18 1 0 -2.388291 0.690141 1.919828 19 8 0 -1.628319 -1.169148 0.119253 20 8 0 -1.171409 -1.608764 -1.112512 21 8 0 0.889775 0.984929 -0.920292 22 8 0 1.724395 1.829614 -0.090450 23 1 0 2.533054 1.837217 -0.612117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500469 1.0927713 0.9069979 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0469445278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0307997165 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000056 -0.000075 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 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) = -537.129096328 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 0.000000356 0.000000626 0.000000269 2 1 0.000000718 0.000000549 0.000000171 3 1 0.000000194 0.000000641 0.000000173 4 1 0.000000371 0.000001098 0.000000191 5 6 -0.000000779 -0.000000160 -0.000000288 6 6 0.000002884 0.000002250 0.000001018 7 1 -0.000001822 -0.000000965 -0.000001610 8 6 0.000000053 -0.000000646 0.000000100 9 1 -0.000000413 -0.000000344 -0.000000092 10 1 0.000000082 -0.000000794 -0.000000464 11 6 -0.000001239 -0.000000401 0.000000492 12 1 -0.000000683 -0.000001091 -0.000000693 13 1 -0.000000825 -0.000001271 -0.000000087 14 1 -0.000000770 -0.000000662 -0.000000248 15 6 0.000000435 0.000000474 -0.000000191 16 1 -0.000000110 0.000000291 0.000000061 17 1 0.000000669 0.000000218 0.000000078 18 1 0.000000415 0.000000916 0.000000075 19 8 0.000000016 0.000000113 -0.000001806 20 8 -0.000000561 0.000001520 0.000002190 21 8 -0.000002437 -0.000003372 -0.000000048 22 8 0.000003692 0.000001645 -0.000000278 23 1 -0.000000247 -0.000000634 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003181 RMS 0.000000536 Search for a saddle point. Step number 12 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 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12145 0.00091 0.00158 0.00238 0.00262 Eigenvalues --- 0.00330 0.00513 0.00846 0.01521 0.02479 Eigenvalues --- 0.03191 0.03243 0.03582 0.03749 0.04280 Eigenvalues --- 0.04365 0.04434 0.04513 0.04567 0.04596 Eigenvalues --- 0.05504 0.06338 0.07069 0.07294 0.09794 Eigenvalues --- 0.10300 0.11585 0.12016 0.12118 0.12336 Eigenvalues --- 0.13055 0.14045 0.14387 0.14825 0.15057 Eigenvalues --- 0.15423 0.15770 0.16049 0.17728 0.19461 Eigenvalues --- 0.20957 0.21781 0.24322 0.25295 0.26034 Eigenvalues --- 0.26934 0.27562 0.28701 0.30003 0.31168 Eigenvalues --- 0.32429 0.32830 0.33019 0.33084 0.33217 Eigenvalues --- 0.33357 0.33441 0.33623 0.33899 0.33995 Eigenvalues --- 0.34150 0.45048 0.48969 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.73968 0.57368 0.18645 0.11280 -0.08662 R10 A39 D34 D36 D35 1 -0.07942 0.07638 -0.06707 -0.06272 -0.06152 RFO step: Lambda0=2.087888890D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 R2 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R3 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R4 2.87143 0.00000 0.00000 0.00000 0.00000 2.87143 R5 2.96634 0.00000 0.00000 0.00001 0.00001 2.96635 R6 2.86731 0.00000 0.00000 0.00000 0.00000 2.86731 R7 2.70236 0.00000 0.00000 0.00000 0.00000 2.70236 R8 2.51435 0.00000 0.00000 0.00000 0.00000 2.51435 R9 2.83943 0.00000 0.00000 0.00000 0.00000 2.83943 R10 2.58624 0.00000 0.00000 -0.00001 -0.00001 2.58623 R11 2.36504 0.00000 0.00000 0.00001 0.00001 2.36505 R12 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R13 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R14 2.88115 0.00000 0.00000 0.00000 0.00000 2.88114 R15 2.05863 0.00000 0.00000 0.00000 0.00000 2.05864 R16 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R17 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R18 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R21 2.61799 0.00000 0.00000 -0.00002 -0.00002 2.61797 R22 2.73764 0.00000 0.00000 0.00002 0.00002 2.73766 R23 1.81858 0.00000 0.00000 0.00000 0.00000 1.81858 A1 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A2 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A3 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A4 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A5 1.94130 0.00000 0.00000 0.00000 0.00000 1.94130 A6 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A7 1.94156 0.00000 0.00000 0.00000 0.00000 1.94156 A8 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A9 1.95304 0.00000 0.00000 0.00000 0.00000 1.95305 A10 1.99183 0.00000 0.00000 -0.00001 -0.00001 1.99182 A11 1.74549 0.00000 0.00000 0.00000 0.00000 1.74549 A12 1.86740 0.00000 0.00000 0.00000 0.00000 1.86741 A13 1.50352 0.00000 0.00000 0.00000 0.00000 1.50352 A14 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 A15 2.00954 0.00000 0.00000 0.00000 0.00000 2.00954 A16 1.87129 0.00000 0.00000 0.00001 0.00001 1.87129 A17 1.87685 0.00000 0.00000 -0.00001 -0.00001 1.87685 A18 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 A19 2.33903 0.00000 0.00000 -0.00001 -0.00001 2.33902 A20 1.86329 0.00000 0.00000 0.00001 0.00001 1.86329 A21 1.91304 0.00000 0.00000 0.00000 0.00000 1.91304 A22 1.97442 0.00000 0.00000 -0.00001 -0.00001 1.97441 A23 1.86767 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A26 1.95171 0.00000 0.00000 0.00000 0.00000 1.95171 A27 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A28 1.93280 0.00000 0.00000 0.00000 0.00000 1.93279 A29 1.87966 0.00000 0.00000 0.00000 0.00000 1.87966 A30 1.88518 0.00000 0.00000 -0.00001 -0.00001 1.88517 A31 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A32 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A33 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A34 1.92073 0.00000 0.00000 0.00001 0.00001 1.92073 A35 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A36 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A37 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A38 1.83694 0.00000 0.00000 0.00000 0.00000 1.83694 A39 1.62850 0.00000 0.00000 0.00000 0.00000 1.62850 A40 1.93270 0.00000 0.00000 0.00001 0.00001 1.93270 A41 1.74996 0.00000 0.00000 0.00001 0.00001 1.74997 D1 -1.19027 0.00000 0.00000 -0.00003 -0.00003 -1.19030 D2 1.06088 0.00000 0.00000 -0.00003 -0.00003 1.06084 D3 -3.12641 0.00000 0.00000 -0.00003 -0.00003 -3.12643 D4 0.91360 0.00000 0.00000 -0.00003 -0.00003 0.91357 D5 -3.11844 0.00000 0.00000 -0.00003 -0.00003 -3.11848 D6 -1.02254 0.00000 0.00000 -0.00003 -0.00003 -1.02256 D7 3.00688 0.00000 0.00000 -0.00003 -0.00003 3.00685 D8 -1.02516 0.00000 0.00000 -0.00003 -0.00003 -1.02519 D9 1.07075 0.00000 0.00000 -0.00003 -0.00003 1.07072 D10 -1.44838 0.00000 0.00000 0.00000 0.00000 -1.44837 D11 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 D12 0.42917 0.00000 0.00000 -0.00001 -0.00001 0.42916 D13 2.60431 0.00000 0.00000 0.00001 0.00001 2.60431 D14 0.72938 0.00000 0.00000 0.00000 0.00000 0.72938 D15 -1.80133 0.00000 0.00000 0.00000 0.00000 -1.80133 D16 0.61738 0.00000 0.00000 0.00001 0.00001 0.61738 D17 -1.25755 0.00000 0.00000 0.00000 0.00000 -1.25755 D18 2.49493 0.00000 0.00000 -0.00001 -0.00001 2.49492 D19 3.03337 0.00000 0.00000 -0.00008 -0.00008 3.03328 D20 -1.14705 0.00000 0.00000 -0.00009 -0.00009 -1.14714 D21 0.92912 0.00000 0.00000 -0.00009 -0.00009 0.92903 D22 -1.02536 0.00000 0.00000 -0.00009 -0.00009 -1.02544 D23 1.07741 0.00000 0.00000 -0.00009 -0.00009 1.07732 D24 -3.12960 0.00000 0.00000 -0.00009 -0.00009 -3.12970 D25 0.88810 0.00000 0.00000 -0.00009 -0.00009 0.88801 D26 2.99087 0.00000 0.00000 -0.00009 -0.00009 2.99077 D27 -1.21615 0.00000 0.00000 -0.00009 -0.00009 -1.21624 D28 1.23050 0.00000 0.00000 -0.00001 -0.00001 1.23049 D29 -0.82676 0.00000 0.00000 -0.00001 -0.00001 -0.82676 D30 -2.90724 0.00000 0.00000 0.00000 0.00000 -2.90724 D31 -0.35423 0.00000 0.00000 -0.00001 -0.00001 -0.35424 D32 1.69970 0.00000 0.00000 -0.00001 -0.00001 1.69969 D33 -2.36424 0.00000 0.00000 -0.00001 -0.00001 -2.36425 D34 0.69679 0.00000 0.00000 -0.00004 -0.00004 0.69675 D35 -1.32026 0.00000 0.00000 -0.00004 -0.00004 -1.32031 D36 2.80681 0.00000 0.00000 -0.00004 -0.00004 2.80677 D37 -0.95642 0.00000 0.00000 -0.00003 -0.00003 -0.95645 D38 -2.97347 0.00000 0.00000 -0.00004 -0.00004 -2.97352 D39 1.15360 0.00000 0.00000 -0.00004 -0.00004 1.15356 D40 -3.06983 0.00000 0.00000 -0.00003 -0.00003 -3.06986 D41 1.19630 0.00000 0.00000 -0.00004 -0.00004 1.19627 D42 -0.95981 0.00000 0.00000 -0.00003 -0.00003 -0.95985 D43 1.76871 0.00000 0.00000 -0.00003 -0.00003 1.76867 D44 -2.87322 0.00000 0.00000 -0.00004 -0.00004 -2.87326 D45 -0.76271 0.00000 0.00000 -0.00004 -0.00004 -0.76275 D46 -0.11750 0.00000 0.00000 0.00001 0.00001 -0.11749 D47 1.09783 0.00000 0.00000 -0.00009 -0.00009 1.09774 D48 -3.09330 0.00000 0.00000 -0.00008 -0.00008 -3.09339 D49 -1.00564 0.00000 0.00000 -0.00008 -0.00008 -1.00573 D50 -3.10580 0.00000 0.00000 -0.00009 -0.00009 -3.10589 D51 -1.01375 0.00000 0.00000 -0.00009 -0.00009 -1.01383 D52 1.07391 0.00000 0.00000 -0.00008 -0.00008 1.07383 D53 -1.05172 0.00000 0.00000 -0.00009 -0.00009 -1.05180 D54 1.04034 0.00000 0.00000 -0.00008 -0.00008 1.04026 D55 3.12800 0.00000 0.00000 -0.00008 -0.00008 3.12792 D56 0.58550 0.00000 0.00000 0.00000 0.00000 0.58550 D57 2.23360 0.00000 0.00000 -0.00012 -0.00012 2.23348 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.844265D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5697 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,19) 1.43 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3305 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5026 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3686 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2515 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0903 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0922 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3854 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4487 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5539 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9299 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8324 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2284 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.9008 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2431 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.9174 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.9012 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.1232 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.0092 -DE/DX = 0.0 ! ! A12 A(15,5,19) 106.9942 -DE/DX = 0.0 ! ! A13 A(5,6,7) 86.1455 -DE/DX = 0.0 ! ! A14 A(5,6,8) 117.557 -DE/DX = 0.0 ! ! A15 A(5,6,21) 115.1381 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2169 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.5359 -DE/DX = 0.0 ! ! A18 A(8,6,21) 117.4453 -DE/DX = 0.0 ! ! A19 A(6,7,20) 134.0164 -DE/DX = 0.0 ! ! A20 A(6,8,9) 106.7584 -DE/DX = 0.0 ! ! A21 A(6,8,10) 109.609 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.1262 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.0095 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.8101 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.2914 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.8247 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.3687 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.7411 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6965 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.0127 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.0574 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.4448 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.5107 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.0495 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.8387 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.6194 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3111 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.2488 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.3062 -DE/DX = 0.0 ! ! A40 A(6,21,22) 110.7353 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.2652 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.1976 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.7837 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.1299 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.3452 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.6735 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.5871 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 172.2814 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.7372 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.3492 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -82.986 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 169.5886 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 24.5897 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 149.2157 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 41.7903 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -103.2086 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 35.3731 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -72.0524 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 142.9487 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.7992 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.7209 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.2346 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.7485 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 61.7313 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.3131 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 50.8843 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 171.3642 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.6803 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 70.5024 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -47.3696 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -166.5726 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -20.2958 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 97.3855 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -135.4608 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 39.9232 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -75.6455 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 160.8182 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -54.7988 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -170.3675 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 66.0962 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -175.8883 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 68.543 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -54.9933 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) 101.3395 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -164.6235 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) -43.7001 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -6.732 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 62.901 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -177.2332 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.6191 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -177.9491 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -58.0834 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 61.5307 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -60.2589 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 59.6069 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 179.221 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 33.5465 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 127.976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880724 1.131006 -0.689961 2 1 0 -1.488854 2.140410 -0.579922 3 1 0 -1.765868 0.826500 -1.727268 4 1 0 -2.941007 1.134285 -0.439760 5 6 0 -1.156949 0.178120 0.246537 6 6 0 0.338676 -0.019171 -0.187292 7 1 0 -0.123859 -0.923013 -1.047214 8 6 0 1.250056 -0.738367 0.766564 9 1 0 0.673404 -1.559122 1.193925 10 1 0 1.517405 -0.072882 1.590266 11 6 0 2.507137 -1.283379 0.097812 12 1 0 3.127120 -0.485867 -0.310048 13 1 0 3.109719 -1.836224 0.816938 14 1 0 2.248615 -1.959645 -0.717145 15 6 0 -1.334006 0.570449 1.701520 16 1 0 -0.905959 -0.174270 2.369223 17 1 0 -0.845442 1.527488 1.882430 18 1 0 -2.393307 0.677630 1.933281 19 8 0 -1.633107 -1.163835 0.114576 20 8 0 -1.179196 -1.591532 -1.122483 21 8 0 0.872854 1.008347 -0.916583 22 8 0 1.707398 1.849346 -0.082931 23 1 0 2.514044 1.864340 -0.607546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088378 0.000000 3 H 1.087163 1.766211 0.000000 4 H 1.089409 1.772197 1.770130 0.000000 5 C 1.519496 2.154943 2.164968 2.137316 0.000000 6 C 2.549769 2.856189 2.741495 3.485760 1.569721 7 H 2.726389 3.386168 2.493885 3.540875 1.988356 8 C 3.926551 4.195475 4.214713 4.746267 2.627555 9 H 4.160455 4.637719 4.491616 4.794511 2.695505 10 H 4.265684 4.318098 4.753399 5.045364 3.003461 11 C 5.069828 5.305619 5.103046 5.984676 3.947609 12 H 5.276089 5.317648 5.260432 6.282028 4.370802 13 H 5.998310 6.237925 6.110191 6.856712 4.752620 14 H 5.157936 5.549590 4.989892 6.048266 4.134802 15 C 2.516408 2.773759 3.465351 2.735954 1.517316 16 H 3.465908 3.794070 4.303745 3.707306 2.166327 17 H 2.801107 2.617791 3.790579 3.152549 2.143356 18 H 2.711031 3.045317 3.716916 2.477869 2.150162 19 O 2.444358 3.379522 2.715041 2.701712 1.430029 20 O 2.844543 3.783867 2.560630 3.316650 2.237493 21 O 2.765609 2.640562 2.766429 3.845615 2.482382 22 O 3.709329 3.247729 3.976637 4.716599 3.332571 23 H 4.456294 4.012501 4.544065 5.506243 4.129041 6 7 8 9 10 6 C 0.000000 7 H 1.330539 0.000000 8 C 1.502563 2.282877 0.000000 9 H 2.095532 2.462309 1.090322 0.000000 10 H 2.133542 3.220679 1.092168 1.754518 0.000000 11 C 2.526208 2.891900 1.524638 2.154083 2.161548 12 H 2.829893 3.362049 2.178582 3.071569 2.524467 13 H 3.462490 3.842531 2.160133 2.480834 2.498575 14 H 2.773815 2.610016 2.165648 2.508764 3.068988 15 C 2.590970 3.354165 3.043767 2.970256 2.925200 16 H 2.847620 3.583899 2.745017 2.406975 2.547498 17 H 2.842189 3.886959 3.281824 3.508290 2.868726 18 H 3.527902 4.073794 4.079260 3.867095 3.996823 19 O 2.299849 1.919786 2.986425 2.577061 3.646034 20 O 2.377149 1.251527 3.193376 2.966298 4.115454 21 O 1.368577 2.177304 2.454847 3.329553 2.805137 22 O 2.318544 3.459670 2.761713 3.783802 2.555513 23 H 2.907998 3.862794 3.203112 4.284080 3.094591 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.088984 1.758938 0.000000 14 H 1.090103 1.763383 1.763560 0.000000 15 C 4.556636 5.006381 5.130424 5.008641 0.000000 16 H 4.247193 4.851939 4.614905 4.760732 1.087960 17 H 4.724999 4.964052 5.300296 5.337703 1.089654 18 H 5.588278 6.071356 6.152152 5.960488 1.089642 19 O 4.142003 4.826977 4.841469 4.048807 2.369724 20 O 3.895270 4.519613 4.713388 3.471267 3.559932 21 O 2.991970 2.771692 4.012511 3.277418 3.452021 22 O 3.238242 2.742337 4.044711 3.899173 3.750997 23 H 3.225788 2.447006 4.009757 3.834752 4.670484 16 17 18 19 20 16 H 0.000000 17 H 1.771047 0.000000 18 H 1.768610 1.766558 0.000000 19 O 2.567375 3.314957 2.697514 0.000000 20 O 3.778266 4.343866 3.995103 1.385378 0.000000 21 O 3.919091 3.325135 4.347287 3.472967 3.318534 22 O 4.115545 3.237782 4.717394 4.503026 4.610069 23 H 4.971267 4.195187 5.652094 5.185572 5.084115 21 22 23 21 O 0.000000 22 O 1.448696 0.000000 23 H 1.876628 0.962353 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864144 1.119893 -0.705105 2 1 0 -1.468834 2.128678 -0.601910 3 1 0 -1.746563 0.806398 -1.739425 4 1 0 -2.925338 1.129257 -0.458951 5 6 0 -1.147533 0.172036 0.241947 6 6 0 0.348943 -0.034499 -0.184581 7 1 0 -0.113815 -0.943652 -1.038766 8 6 0 1.253983 -0.749243 0.778612 9 1 0 0.672600 -1.564250 1.210540 10 1 0 1.520783 -0.077997 1.597805 11 6 0 2.511471 -1.304520 0.119134 12 1 0 3.136024 -0.512760 -0.292939 13 1 0 3.109235 -1.853688 0.845067 14 1 0 2.253426 -1.986508 -0.691192 15 6 0 -1.328546 0.577035 1.692967 16 1 0 -0.905856 -0.163762 2.368400 17 1 0 -0.837010 1.533676 1.867827 18 1 0 -2.388291 0.690141 1.919828 19 8 0 -1.628319 -1.169148 0.119253 20 8 0 -1.171409 -1.608764 -1.112512 21 8 0 0.889775 0.984929 -0.920292 22 8 0 1.724395 1.829614 -0.090450 23 1 0 2.533054 1.837217 -0.612117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500469 1.0927713 0.9069979 ********************************************************************** 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 -- -19.34487 -19.33139 -19.32031 -19.30665 -10.36930 Alpha occ. eigenvalues -- -10.36391 -10.29870 -10.28730 -10.28628 -10.27548 Alpha occ. eigenvalues -- -1.26090 -1.25040 -1.05962 -0.98865 -0.90230 Alpha occ. eigenvalues -- -0.87152 -0.80132 -0.79196 -0.72221 -0.67216 Alpha occ. eigenvalues -- -0.64317 -0.60759 -0.60654 -0.58028 -0.56195 Alpha occ. eigenvalues -- -0.55163 -0.53070 -0.51035 -0.49499 -0.48832 Alpha occ. eigenvalues -- -0.48367 -0.46747 -0.46295 -0.45830 -0.45227 Alpha occ. eigenvalues -- -0.44289 -0.42284 -0.41756 -0.38396 -0.33902 Alpha occ. eigenvalues -- -0.31132 Alpha virt. eigenvalues -- 0.02339 0.03419 0.03612 0.04165 0.05126 Alpha virt. eigenvalues -- 0.05427 0.05673 0.05896 0.06425 0.07401 Alpha virt. eigenvalues -- 0.07720 0.07926 0.08301 0.09164 0.09740 Alpha virt. eigenvalues -- 0.10232 0.10775 0.11295 0.11787 0.12498 Alpha virt. eigenvalues -- 0.12906 0.13380 0.13591 0.13745 0.14133 Alpha virt. eigenvalues -- 0.14451 0.14854 0.15221 0.15332 0.15763 Alpha virt. eigenvalues -- 0.16656 0.16983 0.17779 0.17999 0.18207 Alpha virt. eigenvalues -- 0.18602 0.19409 0.19881 0.20561 0.20739 Alpha virt. eigenvalues -- 0.21657 0.22027 0.22270 0.22782 0.23498 Alpha virt. eigenvalues -- 0.23941 0.24169 0.24415 0.25032 0.25687 Alpha virt. eigenvalues -- 0.26040 0.26302 0.27085 0.27173 0.27497 Alpha virt. eigenvalues -- 0.28103 0.28620 0.28917 0.28983 0.29545 Alpha virt. eigenvalues -- 0.29839 0.30787 0.31616 0.32254 0.33060 Alpha virt. eigenvalues -- 0.33455 0.33852 0.33910 0.34648 0.34921 Alpha virt. eigenvalues -- 0.35133 0.35831 0.36166 0.36510 0.37106 Alpha virt. eigenvalues -- 0.37591 0.38011 0.38037 0.38385 0.38753 Alpha virt. eigenvalues -- 0.39313 0.39342 0.39785 0.40346 0.40873 Alpha virt. eigenvalues -- 0.41426 0.41730 0.41890 0.42809 0.42892 Alpha virt. eigenvalues -- 0.43539 0.43869 0.44124 0.44345 0.44984 Alpha virt. eigenvalues -- 0.45476 0.46082 0.46372 0.46945 0.47410 Alpha virt. eigenvalues -- 0.47569 0.47705 0.48349 0.48923 0.49112 Alpha virt. eigenvalues -- 0.50092 0.50199 0.50896 0.51374 0.51908 Alpha virt. eigenvalues -- 0.52347 0.52790 0.53042 0.53415 0.53955 Alpha virt. eigenvalues -- 0.54816 0.55115 0.55557 0.55897 0.56387 Alpha virt. eigenvalues -- 0.57117 0.57292 0.57532 0.57879 0.58391 Alpha virt. eigenvalues -- 0.59568 0.59743 0.60916 0.61762 0.62114 Alpha virt. eigenvalues -- 0.62808 0.63470 0.63623 0.64323 0.64564 Alpha virt. eigenvalues -- 0.65531 0.65841 0.67302 0.67916 0.68874 Alpha virt. eigenvalues -- 0.69345 0.69405 0.69791 0.70861 0.71699 Alpha virt. eigenvalues -- 0.72259 0.72456 0.73401 0.74112 0.74879 Alpha virt. eigenvalues -- 0.75641 0.76183 0.76393 0.77361 0.77802 Alpha virt. eigenvalues -- 0.78162 0.78778 0.80094 0.80279 0.80978 Alpha virt. eigenvalues -- 0.81578 0.82299 0.82480 0.83037 0.83531 Alpha virt. eigenvalues -- 0.84009 0.84316 0.84821 0.85795 0.86431 Alpha virt. eigenvalues -- 0.86922 0.87237 0.88053 0.88675 0.88949 Alpha virt. eigenvalues -- 0.90093 0.90252 0.90533 0.91599 0.92234 Alpha virt. eigenvalues -- 0.92542 0.93431 0.94155 0.94266 0.94717 Alpha virt. eigenvalues -- 0.95163 0.95406 0.96481 0.96654 0.97049 Alpha virt. eigenvalues -- 0.97547 0.97703 0.98385 0.99392 0.99487 Alpha virt. eigenvalues -- 1.00550 1.00857 1.01427 1.02065 1.02631 Alpha virt. eigenvalues -- 1.03194 1.04356 1.05329 1.05669 1.06405 Alpha virt. eigenvalues -- 1.06618 1.07265 1.07568 1.08096 1.09230 Alpha virt. eigenvalues -- 1.10504 1.10595 1.11212 1.11905 1.12227 Alpha virt. eigenvalues -- 1.12974 1.13461 1.14092 1.14430 1.14706 Alpha virt. eigenvalues -- 1.15253 1.16195 1.16943 1.17373 1.18167 Alpha virt. eigenvalues -- 1.18521 1.19142 1.19975 1.21542 1.22044 Alpha virt. eigenvalues -- 1.23095 1.23459 1.24058 1.25248 1.25722 Alpha virt. eigenvalues -- 1.26055 1.27351 1.27830 1.28142 1.29402 Alpha virt. eigenvalues -- 1.30036 1.30380 1.31349 1.31769 1.32007 Alpha virt. eigenvalues -- 1.32496 1.33199 1.33342 1.34289 1.35333 Alpha virt. eigenvalues -- 1.36007 1.37430 1.37558 1.38664 1.39936 Alpha virt. eigenvalues -- 1.40452 1.41119 1.42279 1.42717 1.42903 Alpha virt. eigenvalues -- 1.43430 1.44103 1.44623 1.45646 1.46103 Alpha virt. eigenvalues -- 1.46868 1.48275 1.48574 1.49225 1.49691 Alpha virt. eigenvalues -- 1.50635 1.51394 1.51858 1.52564 1.53587 Alpha virt. eigenvalues -- 1.53638 1.54913 1.55095 1.55500 1.56052 Alpha virt. eigenvalues -- 1.56735 1.57334 1.58471 1.59191 1.59835 Alpha virt. eigenvalues -- 1.60217 1.60535 1.61459 1.61910 1.62420 Alpha virt. eigenvalues -- 1.63354 1.63724 1.64039 1.64938 1.65411 Alpha virt. eigenvalues -- 1.66156 1.66375 1.67568 1.67725 1.68513 Alpha virt. eigenvalues -- 1.68744 1.69532 1.70243 1.71506 1.72090 Alpha virt. eigenvalues -- 1.72535 1.73134 1.74259 1.74543 1.75550 Alpha virt. eigenvalues -- 1.76034 1.76359 1.77940 1.78262 1.79633 Alpha virt. eigenvalues -- 1.80113 1.80763 1.81351 1.81928 1.82729 Alpha virt. eigenvalues -- 1.83347 1.84258 1.84569 1.85590 1.86744 Alpha virt. eigenvalues -- 1.87027 1.87673 1.88103 1.88856 1.89693 Alpha virt. eigenvalues -- 1.90878 1.91828 1.93108 1.93134 1.94399 Alpha virt. eigenvalues -- 1.94625 1.96254 1.97039 1.97489 1.98155 Alpha virt. eigenvalues -- 1.99014 2.00416 2.01743 2.02527 2.03434 Alpha virt. eigenvalues -- 2.04682 2.05890 2.06549 2.06965 2.08910 Alpha virt. eigenvalues -- 2.09666 2.10678 2.11063 2.12316 2.13325 Alpha virt. eigenvalues -- 2.14597 2.14681 2.15221 2.16714 2.17160 Alpha virt. eigenvalues -- 2.17987 2.18747 2.18950 2.20014 2.20494 Alpha virt. eigenvalues -- 2.22425 2.23479 2.24717 2.25620 2.25946 Alpha virt. eigenvalues -- 2.27240 2.28118 2.29170 2.30210 2.30526 Alpha virt. eigenvalues -- 2.31853 2.33761 2.34041 2.35493 2.35895 Alpha virt. eigenvalues -- 2.36631 2.37597 2.38449 2.39552 2.41610 Alpha virt. eigenvalues -- 2.42750 2.44055 2.45235 2.46524 2.47636 Alpha virt. eigenvalues -- 2.48151 2.49344 2.50211 2.51726 2.53097 Alpha virt. eigenvalues -- 2.55164 2.56813 2.58539 2.59273 2.60980 Alpha virt. eigenvalues -- 2.61891 2.63570 2.65826 2.68040 2.68683 Alpha virt. eigenvalues -- 2.70702 2.70940 2.72992 2.74249 2.75923 Alpha virt. eigenvalues -- 2.77557 2.79836 2.80303 2.81925 2.83829 Alpha virt. eigenvalues -- 2.85169 2.86040 2.88377 2.89226 2.91038 Alpha virt. eigenvalues -- 2.92882 2.96146 2.96593 2.99014 3.00219 Alpha virt. eigenvalues -- 3.02498 3.05016 3.06287 3.08547 3.09657 Alpha virt. eigenvalues -- 3.11533 3.13514 3.14356 3.15033 3.19671 Alpha virt. eigenvalues -- 3.22182 3.23780 3.23902 3.25170 3.27469 Alpha virt. eigenvalues -- 3.28061 3.29933 3.30510 3.32660 3.33554 Alpha virt. eigenvalues -- 3.34775 3.35067 3.36470 3.38685 3.39166 Alpha virt. eigenvalues -- 3.40467 3.41245 3.42325 3.43685 3.44830 Alpha virt. eigenvalues -- 3.46363 3.46623 3.48288 3.49381 3.50428 Alpha virt. eigenvalues -- 3.51356 3.51544 3.52451 3.53619 3.54627 Alpha virt. eigenvalues -- 3.55402 3.56940 3.57323 3.58763 3.59290 Alpha virt. eigenvalues -- 3.59513 3.61743 3.63519 3.64444 3.66554 Alpha virt. eigenvalues -- 3.67536 3.68284 3.69889 3.70445 3.70622 Alpha virt. eigenvalues -- 3.71389 3.73480 3.73612 3.74709 3.75554 Alpha virt. eigenvalues -- 3.75942 3.78399 3.78429 3.78929 3.80875 Alpha virt. eigenvalues -- 3.82433 3.83212 3.83947 3.85931 3.86702 Alpha virt. eigenvalues -- 3.87289 3.88758 3.89726 3.89949 3.93274 Alpha virt. eigenvalues -- 3.93768 3.94495 3.96050 3.96855 3.97586 Alpha virt. eigenvalues -- 3.98824 4.00152 4.01944 4.03129 4.03371 Alpha virt. eigenvalues -- 4.04359 4.05446 4.06043 4.06651 4.08429 Alpha virt. eigenvalues -- 4.09848 4.10381 4.12733 4.13178 4.14555 Alpha virt. eigenvalues -- 4.15950 4.16865 4.17363 4.18213 4.18914 Alpha virt. eigenvalues -- 4.20949 4.21981 4.24315 4.25680 4.26210 Alpha virt. eigenvalues -- 4.28209 4.28539 4.29279 4.32440 4.33246 Alpha virt. eigenvalues -- 4.34599 4.36331 4.37586 4.38423 4.40624 Alpha virt. eigenvalues -- 4.40932 4.42407 4.43284 4.43972 4.46254 Alpha virt. eigenvalues -- 4.47231 4.48542 4.50124 4.50978 4.51282 Alpha virt. eigenvalues -- 4.53210 4.53956 4.54883 4.56341 4.58136 Alpha virt. eigenvalues -- 4.59615 4.61147 4.62279 4.62882 4.63728 Alpha virt. eigenvalues -- 4.64601 4.65757 4.66098 4.68185 4.69631 Alpha virt. eigenvalues -- 4.71089 4.71663 4.72770 4.74175 4.75407 Alpha virt. eigenvalues -- 4.76780 4.79114 4.79664 4.80828 4.83718 Alpha virt. eigenvalues -- 4.86833 4.87362 4.89318 4.90335 4.91123 Alpha virt. eigenvalues -- 4.92707 4.94471 4.96327 4.97180 4.97712 Alpha virt. eigenvalues -- 4.99696 5.00106 5.02944 5.04710 5.05556 Alpha virt. eigenvalues -- 5.06859 5.09350 5.09837 5.11576 5.13125 Alpha virt. eigenvalues -- 5.14428 5.14683 5.16240 5.17845 5.18782 Alpha virt. eigenvalues -- 5.19832 5.20338 5.21840 5.24033 5.24756 Alpha virt. eigenvalues -- 5.27034 5.27662 5.28692 5.30271 5.32403 Alpha virt. eigenvalues -- 5.34310 5.36217 5.37622 5.38786 5.43182 Alpha virt. eigenvalues -- 5.43891 5.45039 5.46544 5.47821 5.49136 Alpha virt. eigenvalues -- 5.49845 5.51156 5.53050 5.57134 5.58074 Alpha virt. eigenvalues -- 5.59563 5.61559 5.64717 5.64933 5.70130 Alpha virt. eigenvalues -- 5.73140 5.75003 5.79722 5.83372 5.87105 Alpha virt. eigenvalues -- 5.87221 5.90397 5.90906 5.94376 5.96229 Alpha virt. eigenvalues -- 5.96706 6.00111 6.00949 6.02488 6.04342 Alpha virt. eigenvalues -- 6.05896 6.08101 6.09451 6.12512 6.15377 Alpha virt. eigenvalues -- 6.19322 6.25691 6.28192 6.31429 6.34556 Alpha virt. eigenvalues -- 6.38343 6.40520 6.47560 6.50056 6.53032 Alpha virt. eigenvalues -- 6.53942 6.56456 6.57512 6.59263 6.63751 Alpha virt. eigenvalues -- 6.65124 6.66486 6.70040 6.71288 6.72205 Alpha virt. eigenvalues -- 6.73061 6.76528 6.78410 6.80197 6.82672 Alpha virt. eigenvalues -- 6.86110 6.87336 6.88400 6.95609 6.96879 Alpha virt. eigenvalues -- 6.99075 6.99206 6.99765 7.03722 7.06705 Alpha virt. eigenvalues -- 7.08502 7.10439 7.12347 7.15104 7.17781 Alpha virt. eigenvalues -- 7.21040 7.23419 7.31387 7.35682 7.40596 Alpha virt. eigenvalues -- 7.42105 7.51319 7.57672 7.60407 7.62898 Alpha virt. eigenvalues -- 7.71565 7.77180 7.92338 7.98558 8.05533 Alpha virt. eigenvalues -- 8.17266 8.34667 8.48590 14.47278 15.60848 Alpha virt. eigenvalues -- 15.80274 15.93239 17.39229 17.76952 17.99233 Alpha virt. eigenvalues -- 18.33578 19.34488 19.89453 Beta occ. eigenvalues -- -19.34372 -19.32957 -19.31822 -19.29576 -10.36369 Beta occ. eigenvalues -- -10.36297 -10.29900 -10.28715 -10.28609 -10.27548 Beta occ. eigenvalues -- -1.25510 -1.23811 -1.05270 -0.97129 -0.89666 Beta occ. eigenvalues -- -0.86615 -0.80052 -0.78363 -0.71732 -0.66523 Beta occ. eigenvalues -- -0.63275 -0.60201 -0.59572 -0.57252 -0.55686 Beta occ. eigenvalues -- -0.54714 -0.51421 -0.50608 -0.49152 -0.48475 Beta occ. eigenvalues -- -0.47922 -0.46395 -0.45950 -0.45056 -0.44662 Beta occ. eigenvalues -- -0.43770 -0.40892 -0.40794 -0.36922 -0.31945 Beta virt. eigenvalues -- -0.06140 0.02429 0.03471 0.03665 0.04258 Beta virt. eigenvalues -- 0.05179 0.05464 0.05710 0.05966 0.06625 Beta virt. eigenvalues -- 0.07467 0.07860 0.08231 0.08494 0.09234 Beta virt. eigenvalues -- 0.09867 0.10287 0.10880 0.11377 0.11877 Beta virt. eigenvalues -- 0.12631 0.13015 0.13457 0.13669 0.13901 Beta virt. eigenvalues -- 0.14195 0.14511 0.14959 0.15327 0.15453 Beta virt. eigenvalues -- 0.15835 0.16908 0.17104 0.17928 0.18051 Beta virt. eigenvalues -- 0.18327 0.18822 0.19499 0.19971 0.20721 Beta virt. eigenvalues -- 0.21185 0.21747 0.22128 0.22402 0.22922 Beta virt. eigenvalues -- 0.23638 0.24084 0.24428 0.24766 0.25116 Beta virt. eigenvalues -- 0.25853 0.26234 0.26375 0.27200 0.27401 Beta virt. eigenvalues -- 0.27632 0.28205 0.28884 0.29091 0.29260 Beta virt. eigenvalues -- 0.29696 0.29930 0.30933 0.31761 0.32414 Beta virt. eigenvalues -- 0.33162 0.33478 0.33986 0.34050 0.34731 Beta virt. eigenvalues -- 0.34984 0.35236 0.35913 0.36356 0.36692 Beta virt. eigenvalues -- 0.37199 0.37657 0.38101 0.38140 0.38465 Beta virt. eigenvalues -- 0.38988 0.39354 0.39618 0.39850 0.40440 Beta virt. eigenvalues -- 0.41072 0.41491 0.41847 0.41983 0.42867 Beta virt. eigenvalues -- 0.42978 0.43647 0.43985 0.44212 0.44456 Beta virt. eigenvalues -- 0.45079 0.45549 0.46262 0.46446 0.47235 Beta virt. eigenvalues -- 0.47491 0.47631 0.47856 0.48433 0.48988 Beta virt. eigenvalues -- 0.49180 0.50210 0.50302 0.50952 0.51432 Beta virt. eigenvalues -- 0.51969 0.52477 0.52925 0.53250 0.53544 Beta virt. eigenvalues -- 0.54022 0.54895 0.55257 0.55663 0.55955 Beta virt. eigenvalues -- 0.56464 0.57165 0.57340 0.57656 0.57986 Beta virt. eigenvalues -- 0.58524 0.59633 0.59900 0.60971 0.61827 Beta virt. eigenvalues -- 0.62187 0.62898 0.63555 0.63761 0.64379 Beta virt. eigenvalues -- 0.64605 0.65691 0.65955 0.67386 0.67964 Beta virt. eigenvalues -- 0.68935 0.69427 0.69468 0.69880 0.70925 Beta virt. eigenvalues -- 0.71796 0.72337 0.72533 0.73505 0.74175 Beta virt. eigenvalues -- 0.75015 0.75706 0.76345 0.76453 0.77484 Beta virt. eigenvalues -- 0.77868 0.78277 0.78863 0.80136 0.80367 Beta virt. eigenvalues -- 0.81087 0.81688 0.82344 0.82544 0.83089 Beta virt. eigenvalues -- 0.83579 0.84141 0.84372 0.84933 0.85922 Beta virt. eigenvalues -- 0.86505 0.87006 0.87358 0.88157 0.88745 Beta virt. eigenvalues -- 0.89019 0.90182 0.90359 0.90574 0.91668 Beta virt. eigenvalues -- 0.92336 0.92610 0.93522 0.94224 0.94326 Beta virt. eigenvalues -- 0.94898 0.95321 0.95467 0.96539 0.96734 Beta virt. eigenvalues -- 0.97147 0.97605 0.97823 0.98459 0.99473 Beta virt. eigenvalues -- 0.99647 1.00650 1.00916 1.01534 1.02225 Beta virt. eigenvalues -- 1.02736 1.03320 1.04472 1.05433 1.05733 Beta virt. eigenvalues -- 1.06512 1.06731 1.07362 1.07702 1.08126 Beta virt. eigenvalues -- 1.09371 1.10543 1.10687 1.11319 1.11969 Beta virt. eigenvalues -- 1.12293 1.13135 1.13614 1.14153 1.14490 Beta virt. eigenvalues -- 1.14785 1.15309 1.16271 1.17007 1.17428 Beta virt. eigenvalues -- 1.18241 1.18598 1.19184 1.20074 1.21591 Beta virt. eigenvalues -- 1.22131 1.23152 1.23548 1.24118 1.25357 Beta virt. eigenvalues -- 1.25813 1.26095 1.27483 1.27901 1.28179 Beta virt. eigenvalues -- 1.29525 1.30163 1.30441 1.31424 1.31858 Beta virt. eigenvalues -- 1.32042 1.32588 1.33264 1.33408 1.34350 Beta virt. eigenvalues -- 1.35456 1.36102 1.37491 1.37693 1.38718 Beta virt. eigenvalues -- 1.39998 1.40557 1.41225 1.42315 1.42768 Beta virt. eigenvalues -- 1.43022 1.43514 1.44158 1.44722 1.45788 Beta virt. eigenvalues -- 1.46155 1.46958 1.48390 1.48677 1.49331 Beta virt. eigenvalues -- 1.49839 1.50728 1.51463 1.51937 1.52682 Beta virt. eigenvalues -- 1.53668 1.53763 1.55035 1.55236 1.55547 Beta virt. eigenvalues -- 1.56116 1.56839 1.57385 1.58568 1.59256 Beta virt. eigenvalues -- 1.59994 1.60344 1.60661 1.61518 1.62073 Beta virt. eigenvalues -- 1.62489 1.63490 1.63809 1.64208 1.65128 Beta virt. eigenvalues -- 1.65480 1.66239 1.66453 1.67682 1.67795 Beta virt. eigenvalues -- 1.68588 1.68857 1.69612 1.70378 1.71650 Beta virt. eigenvalues -- 1.72202 1.72702 1.73305 1.74364 1.74690 Beta virt. eigenvalues -- 1.75801 1.76151 1.76478 1.78031 1.78437 Beta virt. eigenvalues -- 1.79771 1.80264 1.80827 1.81551 1.82016 Beta virt. eigenvalues -- 1.82882 1.83525 1.84491 1.84726 1.85765 Beta virt. eigenvalues -- 1.86861 1.87294 1.87762 1.88224 1.88982 Beta virt. eigenvalues -- 1.89787 1.91058 1.91977 1.93248 1.93375 Beta virt. eigenvalues -- 1.94550 1.94782 1.96408 1.97154 1.97628 Beta virt. eigenvalues -- 1.98353 1.99196 2.00561 2.01896 2.02735 Beta virt. eigenvalues -- 2.03549 2.04839 2.05997 2.06710 2.07140 Beta virt. eigenvalues -- 2.09158 2.09723 2.10853 2.11251 2.12441 Beta virt. eigenvalues -- 2.13395 2.14735 2.14893 2.15327 2.16855 Beta virt. eigenvalues -- 2.17303 2.18148 2.18910 2.19054 2.20217 Beta virt. eigenvalues -- 2.20677 2.22568 2.23657 2.24870 2.25872 Beta virt. eigenvalues -- 2.26168 2.27557 2.28317 2.29463 2.30421 Beta virt. eigenvalues -- 2.30722 2.32068 2.33946 2.34249 2.35659 Beta virt. eigenvalues -- 2.36071 2.36826 2.37919 2.38791 2.39763 Beta virt. eigenvalues -- 2.41785 2.43062 2.44229 2.45610 2.46868 Beta virt. eigenvalues -- 2.47769 2.48375 2.49487 2.50380 2.51924 Beta virt. eigenvalues -- 2.53436 2.55470 2.57058 2.58729 2.59592 Beta virt. eigenvalues -- 2.61307 2.62032 2.63793 2.66055 2.68393 Beta virt. eigenvalues -- 2.68920 2.70864 2.71139 2.73352 2.74504 Beta virt. eigenvalues -- 2.76106 2.77809 2.80425 2.80619 2.82155 Beta virt. eigenvalues -- 2.84210 2.85319 2.86273 2.88667 2.89496 Beta virt. eigenvalues -- 2.91292 2.93325 2.96392 2.96932 2.99223 Beta virt. eigenvalues -- 3.00465 3.02735 3.05239 3.06636 3.08850 Beta virt. eigenvalues -- 3.09891 3.11856 3.13719 3.14638 3.15418 Beta virt. eigenvalues -- 3.19989 3.22553 3.24042 3.24108 3.25351 Beta virt. eigenvalues -- 3.27634 3.28301 3.30178 3.30894 3.32848 Beta virt. eigenvalues -- 3.33839 3.35017 3.35216 3.36693 3.39003 Beta virt. eigenvalues -- 3.39357 3.40718 3.41699 3.42644 3.43799 Beta virt. eigenvalues -- 3.44985 3.46578 3.46830 3.48385 3.49522 Beta virt. eigenvalues -- 3.50660 3.51657 3.51733 3.52743 3.53764 Beta virt. eigenvalues -- 3.54907 3.55608 3.57102 3.57472 3.59198 Beta virt. eigenvalues -- 3.59411 3.59704 3.61922 3.63658 3.64726 Beta virt. eigenvalues -- 3.66717 3.67799 3.68625 3.70050 3.70729 Beta virt. eigenvalues -- 3.70796 3.71476 3.73633 3.73740 3.74862 Beta virt. eigenvalues -- 3.75778 3.76301 3.78507 3.78573 3.79108 Beta virt. eigenvalues -- 3.81127 3.82586 3.83509 3.84197 3.86163 Beta virt. eigenvalues -- 3.86867 3.87447 3.89013 3.90217 3.90365 Beta virt. eigenvalues -- 3.93515 3.93991 3.94815 3.96181 3.97065 Beta virt. eigenvalues -- 3.97825 3.99017 4.00407 4.02188 4.03281 Beta virt. eigenvalues -- 4.03656 4.04511 4.05643 4.06148 4.06937 Beta virt. eigenvalues -- 4.08653 4.10131 4.10713 4.12817 4.13339 Beta virt. eigenvalues -- 4.14745 4.16238 4.16991 4.17530 4.18392 Beta virt. eigenvalues -- 4.19262 4.21167 4.22092 4.24680 4.26102 Beta virt. eigenvalues -- 4.26403 4.28571 4.28757 4.29716 4.32655 Beta virt. eigenvalues -- 4.33341 4.34809 4.36593 4.37885 4.38789 Beta virt. eigenvalues -- 4.40879 4.41067 4.42789 4.43688 4.44260 Beta virt. eigenvalues -- 4.46495 4.47399 4.48660 4.50422 4.51252 Beta virt. eigenvalues -- 4.51489 4.53399 4.54402 4.54976 4.56590 Beta virt. eigenvalues -- 4.58273 4.59881 4.61286 4.62410 4.63004 Beta virt. eigenvalues -- 4.63891 4.64800 4.65873 4.66361 4.68334 Beta virt. eigenvalues -- 4.69822 4.71293 4.71754 4.72921 4.74381 Beta virt. eigenvalues -- 4.75565 4.77031 4.79259 4.79811 4.80981 Beta virt. eigenvalues -- 4.83934 4.86990 4.87510 4.89515 4.90483 Beta virt. eigenvalues -- 4.91246 4.93038 4.94660 4.96514 4.97349 Beta virt. eigenvalues -- 4.97827 4.99884 5.00350 5.03041 5.04930 Beta virt. eigenvalues -- 5.05748 5.06990 5.09452 5.10075 5.11738 Beta virt. eigenvalues -- 5.13234 5.14493 5.14847 5.16334 5.18006 Beta virt. eigenvalues -- 5.18889 5.19934 5.20506 5.21939 5.24151 Beta virt. eigenvalues -- 5.24841 5.27161 5.27809 5.28810 5.30401 Beta virt. eigenvalues -- 5.32537 5.34434 5.36400 5.37760 5.38847 Beta virt. eigenvalues -- 5.43381 5.44110 5.45154 5.46650 5.47933 Beta virt. eigenvalues -- 5.49249 5.50082 5.51297 5.53214 5.57304 Beta virt. eigenvalues -- 5.58144 5.59669 5.61696 5.64975 5.65142 Beta virt. eigenvalues -- 5.70511 5.73659 5.75258 5.79873 5.83960 Beta virt. eigenvalues -- 5.87251 5.87426 5.90548 5.91106 5.94955 Beta virt. eigenvalues -- 5.96320 5.96758 6.00348 6.01026 6.02649 Beta virt. eigenvalues -- 6.04550 6.06087 6.08299 6.09631 6.12761 Beta virt. eigenvalues -- 6.15683 6.19907 6.26636 6.28462 6.31842 Beta virt. eigenvalues -- 6.35207 6.38624 6.40844 6.47998 6.50763 Beta virt. eigenvalues -- 6.53522 6.54231 6.56621 6.57790 6.59386 Beta virt. eigenvalues -- 6.64594 6.65925 6.66780 6.70516 6.71597 Beta virt. eigenvalues -- 6.72601 6.74335 6.77148 6.79051 6.80923 Beta virt. eigenvalues -- 6.83422 6.86747 6.87715 6.88710 6.95828 Beta virt. eigenvalues -- 6.97267 6.99535 7.00265 7.00791 7.04895 Beta virt. eigenvalues -- 7.07488 7.09599 7.12011 7.12988 7.16233 Beta virt. eigenvalues -- 7.18667 7.22143 7.24783 7.32357 7.36693 Beta virt. eigenvalues -- 7.41339 7.43167 7.52241 7.58295 7.60895 Beta virt. eigenvalues -- 7.63997 7.71961 7.78935 7.92816 7.99515 Beta virt. eigenvalues -- 8.07158 8.17554 8.34966 8.49101 14.48684 Beta virt. eigenvalues -- 15.61102 15.80540 15.93511 17.39341 17.77118 Beta virt. eigenvalues -- 17.99298 18.33850 19.34838 19.89561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.265884 0.425110 0.398442 0.552267 -0.706128 -0.115599 2 H 0.425110 0.393245 -0.014082 0.015356 -0.010668 -0.032722 3 H 0.398442 -0.014082 0.381270 -0.003273 -0.043572 -0.036030 4 H 0.552267 0.015356 -0.003273 0.396223 -0.091157 -0.027561 5 C -0.706128 -0.010668 -0.043572 -0.091157 6.837459 -0.256881 6 C -0.115599 -0.032722 -0.036030 -0.027561 -0.256881 7.163182 7 H -0.115918 -0.025950 -0.007661 -0.009809 -0.117865 -0.368493 8 C -0.004454 0.004393 -0.002062 0.004579 0.020570 -0.051052 9 H 0.002551 0.000039 0.001398 0.000116 -0.010610 -0.096845 10 H 0.008836 -0.000952 -0.000547 0.000699 -0.092144 -0.033063 11 C -0.004753 0.000567 0.000270 0.000447 -0.024366 -0.015927 12 H -0.000592 0.000220 -0.000039 0.000072 0.006440 -0.037377 13 H 0.000005 0.000039 0.000144 -0.000056 -0.002470 0.002650 14 H -0.001433 0.000036 -0.000236 0.000044 0.002064 -0.017414 15 C -0.170102 -0.023220 0.010118 -0.035512 -0.577376 -0.245559 16 H 0.025707 0.005363 0.003016 -0.000744 -0.015743 -0.114406 17 H -0.036325 -0.010393 -0.003141 -0.001405 -0.027290 0.003529 18 H -0.077120 -0.008010 0.001287 -0.021005 -0.140510 0.028978 19 O 0.092474 -0.006551 0.005415 0.002941 -0.618306 0.186130 20 O -0.052969 -0.006041 -0.002391 -0.005655 -0.023276 -0.235166 21 O 0.053310 -0.008495 0.021297 0.003842 0.040266 -0.589191 22 O 0.013824 0.014835 -0.004018 0.000201 -0.044536 -0.267061 23 H -0.003005 -0.000236 -0.000280 -0.000381 0.002526 0.052972 7 8 9 10 11 12 1 C -0.115918 -0.004454 0.002551 0.008836 -0.004753 -0.000592 2 H -0.025950 0.004393 0.000039 -0.000952 0.000567 0.000220 3 H -0.007661 -0.002062 0.001398 -0.000547 0.000270 -0.000039 4 H -0.009809 0.004579 0.000116 0.000699 0.000447 0.000072 5 C -0.117865 0.020570 -0.010610 -0.092144 -0.024366 0.006440 6 C -0.368493 -0.051052 -0.096845 -0.033063 -0.015927 -0.037377 7 H 0.894674 -0.128089 -0.012102 0.055775 -0.073721 -0.003315 8 C -0.128089 6.073616 0.310558 0.380470 -0.178558 0.009617 9 H -0.012102 0.310558 0.575729 -0.033478 -0.132058 0.002049 10 H 0.055775 0.380470 -0.033478 0.519092 -0.127261 -0.002742 11 C -0.073721 -0.178558 -0.132058 -0.127261 6.548610 0.357966 12 H -0.003315 0.009617 0.002049 -0.002742 0.357966 0.334069 13 H -0.005082 -0.045945 -0.007265 -0.009671 0.475247 -0.002639 14 H -0.016417 -0.016160 -0.012369 -0.011457 0.440145 0.008935 15 C 0.082951 0.014157 0.008417 0.008123 -0.003092 0.000188 16 H -0.006447 0.018340 0.005269 -0.010973 0.005236 0.000182 17 H 0.005249 0.005678 -0.003313 0.004181 -0.000706 0.000178 18 H 0.009815 -0.000956 -0.005998 0.001260 -0.000338 0.000071 19 O -0.003664 0.024384 -0.008482 0.009458 0.007680 -0.000309 20 O 0.070481 0.037650 0.039183 0.001631 0.013766 0.001191 21 O 0.131936 -0.044235 -0.002760 -0.004011 0.041155 0.010582 22 O 0.008232 -0.023955 0.029575 0.055255 -0.050831 0.003640 23 H -0.011373 0.004735 0.002801 -0.005658 -0.004980 0.001684 13 14 15 16 17 18 1 C 0.000005 -0.001433 -0.170102 0.025707 -0.036325 -0.077120 2 H 0.000039 0.000036 -0.023220 0.005363 -0.010393 -0.008010 3 H 0.000144 -0.000236 0.010118 0.003016 -0.003141 0.001287 4 H -0.000056 0.000044 -0.035512 -0.000744 -0.001405 -0.021005 5 C -0.002470 0.002064 -0.577376 -0.015743 -0.027290 -0.140510 6 C 0.002650 -0.017414 -0.245559 -0.114406 0.003529 0.028978 7 H -0.005082 -0.016417 0.082951 -0.006447 0.005249 0.009815 8 C -0.045945 -0.016160 0.014157 0.018340 0.005678 -0.000956 9 H -0.007265 -0.012369 0.008417 0.005269 -0.003313 -0.005998 10 H -0.009671 -0.011457 0.008123 -0.010973 0.004181 0.001260 11 C 0.475247 0.440145 -0.003092 0.005236 -0.000706 -0.000338 12 H -0.002639 0.008935 0.000188 0.000182 0.000178 0.000071 13 H 0.361828 -0.001404 0.002059 0.000830 -0.000170 0.000025 14 H -0.001404 0.364702 0.001950 0.000761 0.000144 -0.000209 15 C 0.002059 0.001950 6.905420 0.393741 0.385632 0.525941 16 H 0.000830 0.000761 0.393741 0.501651 -0.040379 -0.046068 17 H -0.000170 0.000144 0.385632 -0.040379 0.393113 0.005481 18 H 0.000025 -0.000209 0.525941 -0.046068 0.005481 0.520572 19 O 0.000562 0.001818 0.029902 0.019244 0.004829 -0.003276 20 O 0.001225 0.010447 -0.002293 -0.002507 -0.000717 0.002454 21 O -0.003328 -0.004482 -0.011812 0.004542 -0.005350 -0.001842 22 O -0.001692 -0.004003 0.020796 -0.001528 0.006918 0.001070 23 H 0.000473 -0.000801 -0.000049 -0.000019 -0.000969 0.000000 19 20 21 22 23 1 C 0.092474 -0.052969 0.053310 0.013824 -0.003005 2 H -0.006551 -0.006041 -0.008495 0.014835 -0.000236 3 H 0.005415 -0.002391 0.021297 -0.004018 -0.000280 4 H 0.002941 -0.005655 0.003842 0.000201 -0.000381 5 C -0.618306 -0.023276 0.040266 -0.044536 0.002526 6 C 0.186130 -0.235166 -0.589191 -0.267061 0.052972 7 H -0.003664 0.070481 0.131936 0.008232 -0.011373 8 C 0.024384 0.037650 -0.044235 -0.023955 0.004735 9 H -0.008482 0.039183 -0.002760 0.029575 0.002801 10 H 0.009458 0.001631 -0.004011 0.055255 -0.005658 11 C 0.007680 0.013766 0.041155 -0.050831 -0.004980 12 H -0.000309 0.001191 0.010582 0.003640 0.001684 13 H 0.000562 0.001225 -0.003328 -0.001692 0.000473 14 H 0.001818 0.010447 -0.004482 -0.004003 -0.000801 15 C 0.029902 -0.002293 -0.011812 0.020796 -0.000049 16 H 0.019244 -0.002507 0.004542 -0.001528 -0.000019 17 H 0.004829 -0.000717 -0.005350 0.006918 -0.000969 18 H -0.003276 0.002454 -0.001842 0.001070 0.000000 19 O 9.121959 -0.231176 0.000389 0.001385 0.000344 20 O -0.231176 8.944018 0.008273 0.000121 -0.000979 21 O 0.000389 0.008273 9.256844 -0.203143 0.032184 22 O 0.001385 0.000121 -0.203143 8.657760 0.107934 23 H 0.000344 -0.000979 0.032184 0.107934 0.672785 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004699 -0.002668 0.002712 0.002279 0.016176 -0.026186 2 H -0.002668 -0.000968 0.000759 -0.000072 0.002280 0.000021 3 H 0.002712 0.000759 0.004170 -0.000134 -0.003149 -0.007578 4 H 0.002279 -0.000072 -0.000134 0.002718 -0.004759 -0.003476 5 C 0.016176 0.002280 -0.003149 -0.004759 0.028836 -0.000107 6 C -0.026186 0.000021 -0.007578 -0.003476 -0.000107 0.722445 7 H -0.004024 0.000318 -0.001422 -0.000039 -0.008277 0.032662 8 C 0.001571 -0.000293 0.000638 0.000249 0.007966 -0.021437 9 H 0.001104 -0.000039 0.000122 0.000141 -0.001093 -0.032016 10 H 0.000726 0.000043 0.000121 0.000025 -0.002581 -0.006695 11 C 0.000687 -0.000005 0.000251 0.000073 -0.001811 0.008108 12 H 0.000193 -0.000039 0.000045 0.000021 -0.000159 -0.011504 13 H 0.000050 0.000006 0.000011 0.000008 -0.000275 0.004927 14 H 0.000183 -0.000069 0.000022 0.000027 0.001415 -0.019285 15 C 0.004520 -0.001212 0.001681 0.001289 -0.029995 -0.000887 16 H 0.000164 -0.000115 0.000024 0.000396 0.002312 0.000680 17 H -0.000247 -0.000004 -0.000001 -0.000371 0.001646 0.001293 18 H 0.000094 0.000316 -0.000114 -0.000376 -0.001863 -0.001226 19 O -0.007400 -0.000619 0.002195 -0.000494 -0.001871 0.007404 20 O 0.009544 0.001180 0.000437 0.000624 0.015403 -0.112039 21 O 0.002238 -0.000802 -0.001277 0.000801 0.001456 -0.026727 22 O -0.000625 0.000244 -0.000305 -0.000159 -0.000229 0.009204 23 H -0.000310 0.000032 -0.000077 -0.000032 0.000417 0.004498 7 8 9 10 11 12 1 C -0.004024 0.001571 0.001104 0.000726 0.000687 0.000193 2 H 0.000318 -0.000293 -0.000039 0.000043 -0.000005 -0.000039 3 H -0.001422 0.000638 0.000122 0.000121 0.000251 0.000045 4 H -0.000039 0.000249 0.000141 0.000025 0.000073 0.000021 5 C -0.008277 0.007966 -0.001093 -0.002581 -0.001811 -0.000159 6 C 0.032662 -0.021437 -0.032016 -0.006695 0.008108 -0.011504 7 H -0.055901 -0.009239 0.000406 0.000054 0.000345 0.000934 8 C -0.009239 -0.020580 -0.006057 0.001394 -0.002418 0.000872 9 H 0.000406 -0.006057 0.024654 0.003076 -0.005279 0.002247 10 H 0.000054 0.001394 0.003076 0.009169 -0.000399 0.000981 11 C 0.000345 -0.002418 -0.005279 -0.000399 0.018300 -0.002634 12 H 0.000934 0.000872 0.002247 0.000981 -0.002634 0.001763 13 H -0.000159 -0.002981 -0.002169 0.000017 0.002711 -0.000955 14 H -0.001451 0.004476 0.003025 0.000721 -0.003067 0.002512 15 C -0.005544 -0.001482 0.001698 0.000597 0.000812 0.000698 16 H -0.001671 0.001168 -0.000819 -0.001047 -0.000105 0.000030 17 H 0.000837 -0.000417 -0.000229 0.000938 -0.000273 -0.000028 18 H -0.000646 0.000413 -0.000132 -0.000040 0.000089 0.000023 19 O 0.006867 -0.001360 -0.005243 -0.000693 -0.000205 -0.000319 20 O -0.056798 0.005564 0.010645 0.001708 0.001918 0.001555 21 O -0.002322 -0.001255 0.001420 0.005110 -0.001214 0.006366 22 O -0.004776 0.003124 0.000108 -0.004106 -0.000631 -0.002042 23 H 0.000072 -0.000144 -0.000185 -0.000577 -0.000123 -0.001135 13 14 15 16 17 18 1 C 0.000050 0.000183 0.004520 0.000164 -0.000247 0.000094 2 H 0.000006 -0.000069 -0.001212 -0.000115 -0.000004 0.000316 3 H 0.000011 0.000022 0.001681 0.000024 -0.000001 -0.000114 4 H 0.000008 0.000027 0.001289 0.000396 -0.000371 -0.000376 5 C -0.000275 0.001415 -0.029995 0.002312 0.001646 -0.001863 6 C 0.004927 -0.019285 -0.000887 0.000680 0.001293 -0.001226 7 H -0.000159 -0.001451 -0.005544 -0.001671 0.000837 -0.000646 8 C -0.002981 0.004476 -0.001482 0.001168 -0.000417 0.000413 9 H -0.002169 0.003025 0.001698 -0.000819 -0.000229 -0.000132 10 H 0.000017 0.000721 0.000597 -0.001047 0.000938 -0.000040 11 C 0.002711 -0.003067 0.000812 -0.000105 -0.000273 0.000089 12 H -0.000955 0.002512 0.000698 0.000030 -0.000028 0.000023 13 H 0.001609 -0.001345 -0.000017 -0.000004 -0.000014 -0.000010 14 H -0.001345 0.004761 0.000028 -0.000109 -0.000051 0.000029 15 C -0.000017 0.000028 0.032105 -0.003574 -0.003627 0.006677 16 H -0.000004 -0.000109 -0.003574 -0.000102 0.001354 -0.000895 17 H -0.000014 -0.000051 -0.003627 0.001354 0.000770 -0.000430 18 H -0.000010 0.000029 0.006677 -0.000895 -0.000430 0.001090 19 O 0.000100 -0.001127 0.007502 -0.000044 -0.000411 0.001685 20 O -0.000201 0.004400 0.007608 0.001133 -0.000592 -0.000427 21 O -0.000582 0.003931 -0.002006 -0.000104 -0.000702 0.000198 22 O 0.000130 -0.001162 -0.000424 0.000091 0.000139 -0.000064 23 H 0.000077 -0.000372 -0.000442 0.000005 0.000024 -0.000021 19 20 21 22 23 1 C -0.007400 0.009544 0.002238 -0.000625 -0.000310 2 H -0.000619 0.001180 -0.000802 0.000244 0.000032 3 H 0.002195 0.000437 -0.001277 -0.000305 -0.000077 4 H -0.000494 0.000624 0.000801 -0.000159 -0.000032 5 C -0.001871 0.015403 0.001456 -0.000229 0.000417 6 C 0.007404 -0.112039 -0.026727 0.009204 0.004498 7 H 0.006867 -0.056798 -0.002322 -0.004776 0.000072 8 C -0.001360 0.005564 -0.001255 0.003124 -0.000144 9 H -0.005243 0.010645 0.001420 0.000108 -0.000185 10 H -0.000693 0.001708 0.005110 -0.004106 -0.000577 11 C -0.000205 0.001918 -0.001214 -0.000631 -0.000123 12 H -0.000319 0.001555 0.006366 -0.002042 -0.001135 13 H 0.000100 -0.000201 -0.000582 0.000130 0.000077 14 H -0.001127 0.004400 0.003931 -0.001162 -0.000372 15 C 0.007502 0.007608 -0.002006 -0.000424 -0.000442 16 H -0.000044 0.001133 -0.000104 0.000091 0.000005 17 H -0.000411 -0.000592 -0.000702 0.000139 0.000024 18 H 0.001685 -0.000427 0.000198 -0.000064 -0.000021 19 O 0.102164 -0.048949 -0.002112 0.000330 0.000014 20 O -0.048949 0.581258 0.004037 -0.001973 -0.000379 21 O -0.002112 0.004037 0.080762 -0.024973 -0.013935 22 O 0.000330 -0.001973 -0.024973 0.089799 0.012326 23 H 0.000014 -0.000379 -0.013935 0.012326 -0.006845 Mulliken charges and spin densities: 1 2 1 C -1.550013 -0.003917 2 H 0.288118 -0.001706 3 H 0.294676 -0.000869 4 H 0.219771 -0.001262 5 C 1.893575 0.021738 6 C 1.102906 0.522078 7 H 0.646793 -0.109775 8 C -0.413280 -0.040230 9 H 0.347594 -0.004616 10 H 0.287177 0.008541 11 C -1.274499 0.015131 12 H 0.309930 -0.000576 13 H 0.234635 0.000935 14 H 0.255339 -0.002508 15 C -1.320379 0.016004 16 H 0.254932 -0.001234 17 H 0.315227 -0.000397 18 H 0.208378 0.004370 19 O -0.637151 0.057414 20 O -0.567270 0.425656 21 O -0.725972 0.028308 22 O -0.320780 0.074024 23 H 0.150294 -0.007111 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.747449 -0.007754 5 C 1.893575 0.021738 6 C 1.102906 0.522078 8 C 0.221491 -0.036304 11 C -0.474595 0.012981 15 C -0.541842 0.018744 19 O -0.637151 0.057414 20 O 0.079522 0.315882 21 O -0.725972 0.028308 22 O -0.170485 0.066913 Electronic spatial extent (au): = 1500.4494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5506 Y= 1.8374 Z= 1.2026 Tot= 3.3656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3418 YY= -65.6482 ZZ= -61.2582 XY= -3.3895 XZ= -2.9656 YZ= -2.1526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7409 YY= -4.5655 ZZ= -0.1755 XY= -3.3895 XZ= -2.9656 YZ= -2.1526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6235 YYY= 7.4786 ZZZ= -3.7266 XYY= 12.1896 XXY= 18.5117 XXZ= -4.9386 XZZ= 2.4512 YZZ= 1.8600 YYZ= -0.1692 XYZ= -2.9137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.6757 YYYY= -570.4531 ZZZZ= -356.7472 XXXY= 57.4438 XXXZ= -22.4717 YYYX= 26.0307 YYYZ= -9.6717 ZZZX= -2.4286 ZZZY= -1.9471 XXYY= -244.3850 XXZZ= -221.3403 YYZZ= -152.3893 XXYZ= -16.3598 YYXZ= -10.4376 ZZXY= 7.4932 N-N= 6.220307997165D+02 E-N=-2.501921434764D+03 KE= 5.340434231111D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00189 -2.12590 -0.75857 -0.70912 2 H(1) -0.00022 -0.96254 -0.34346 -0.32107 3 H(1) -0.00014 -0.62672 -0.22363 -0.20905 4 H(1) -0.00014 -0.62582 -0.22331 -0.20875 5 C(13) -0.01690 -19.00072 -6.77993 -6.33796 6 C(13) 0.04416 49.63907 17.71245 16.55781 7 H(1) -0.02185 -97.66456 -34.84914 -32.57739 8 C(13) -0.01079 -12.12882 -4.32787 -4.04574 9 H(1) 0.00129 5.78400 2.06387 1.92933 10 H(1) 0.01170 52.28642 18.65709 17.44087 11 C(13) 0.00833 9.36903 3.34310 3.12517 12 H(1) -0.00022 -0.98148 -0.35022 -0.32739 13 H(1) -0.00002 -0.07718 -0.02754 -0.02574 14 H(1) -0.00018 -0.82244 -0.29347 -0.27434 15 C(13) 0.00499 5.61531 2.00368 1.87307 16 H(1) -0.00024 -1.07163 -0.38239 -0.35746 17 H(1) 0.00066 2.93984 1.04901 0.98062 18 H(1) 0.00253 11.31403 4.03713 3.77395 19 O(17) 0.04059 -24.60421 -8.77939 -8.20708 20 O(17) 0.02501 -15.15798 -5.40874 -5.05616 21 O(17) 0.08680 -52.61621 -18.77477 -17.55088 22 O(17) -0.00539 3.26918 1.16653 1.09048 23 H(1) -0.00157 -7.03664 -2.51085 -2.34717 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000708 0.001559 -0.002267 2 Atom -0.000430 0.004083 -0.003653 3 Atom -0.000313 0.003069 -0.002756 4 Atom 0.002037 0.001073 -0.003110 5 Atom 0.051845 -0.022858 -0.028988 6 Atom -0.301894 0.062436 0.239458 7 Atom 0.029058 0.023380 -0.052437 8 Atom -0.000461 -0.001773 0.002234 9 Atom -0.003614 -0.000235 0.003849 10 Atom -0.000708 -0.003969 0.004677 11 Atom 0.014322 -0.006067 -0.008255 12 Atom 0.006416 -0.002535 -0.003881 13 Atom 0.002228 -0.000900 -0.001328 14 Atom 0.003935 0.000224 -0.004159 15 Atom -0.005533 -0.008844 0.014377 16 Atom -0.002401 -0.003865 0.006266 17 Atom -0.002394 0.000692 0.001702 18 Atom 0.001260 -0.001981 0.000721 19 Atom 0.353411 -0.159827 -0.193583 20 Atom 1.649402 -0.766305 -0.883096 21 Atom 0.275292 -0.100916 -0.174375 22 Atom -0.160340 0.212830 -0.052491 23 Atom 0.011109 -0.004671 -0.006438 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005255 0.003010 -0.002148 2 Atom -0.003907 0.000770 -0.001086 3 Atom -0.004023 0.004070 -0.004150 4 Atom -0.004037 0.000372 0.000074 5 Atom 0.035602 -0.023020 -0.002484 6 Atom -0.022901 -0.023818 0.447716 7 Atom 0.115483 0.045951 0.058724 8 Atom 0.000382 0.008759 0.005566 9 Atom -0.002077 0.004385 -0.007120 10 Atom 0.000197 0.006687 0.000131 11 Atom -0.009452 -0.002987 0.000684 12 Atom -0.001117 -0.000004 -0.000281 13 Atom -0.002593 0.001996 -0.001121 14 Atom -0.005405 -0.000405 0.001384 15 Atom -0.000566 -0.011820 0.004000 16 Atom 0.000106 -0.002196 0.000392 17 Atom -0.000800 -0.001929 0.005973 18 Atom -0.001600 -0.002515 0.002319 19 Atom -0.139490 0.183275 -0.055210 20 Atom 0.686823 0.456672 0.130135 21 Atom -0.203277 -0.119263 -0.034871 22 Atom 0.135829 0.050035 0.222269 23 Atom 0.009107 -0.010510 0.001019 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.621 -0.222 -0.207 0.7269 0.4322 -0.5338 1 C(13) Bbb -0.0031 -0.416 -0.148 -0.139 0.2129 0.5971 0.7734 Bcc 0.0077 1.036 0.370 0.346 -0.6529 0.6758 -0.3420 Baa -0.0038 -2.048 -0.731 -0.683 -0.1564 0.0580 0.9860 2 H(1) Bbb -0.0027 -1.426 -0.509 -0.476 0.8534 0.5105 0.1054 Bcc 0.0065 3.474 1.240 1.159 -0.4973 0.8579 -0.1293 Baa -0.0059 -3.174 -1.132 -1.059 -0.4927 0.1727 0.8529 3 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.6912 0.6732 0.2630 Bcc 0.0086 4.605 1.643 1.536 -0.5287 0.7190 -0.4511 Baa -0.0032 -1.729 -0.617 -0.577 -0.2717 -0.2701 0.9237 4 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.6052 0.6983 0.3822 Bcc 0.0056 3.002 1.071 1.001 0.7482 -0.6629 0.0263 Baa -0.0418 -5.614 -2.003 -1.873 -0.4088 0.6884 -0.5992 5 C(13) Bbb -0.0292 -3.924 -1.400 -1.309 -0.0601 0.6349 0.7703 Bcc 0.0711 9.538 3.403 3.182 0.9106 0.3509 -0.2182 Baa -0.3071 -41.208 -14.704 -13.746 0.5403 0.6623 -0.5190 6 C(13) Bbb -0.3014 -40.449 -14.433 -13.492 0.8407 -0.3984 0.3668 Bcc 0.6085 81.658 29.137 27.238 -0.0362 0.6345 0.7721 Baa -0.0945 -50.427 -17.994 -16.821 -0.5092 0.7277 -0.4596 7 H(1) Bbb -0.0722 -38.517 -13.744 -12.848 -0.5410 0.1447 0.8285 Bcc 0.1667 88.944 31.737 29.668 0.6694 0.6705 0.3200 Baa -0.0096 -1.289 -0.460 -0.430 -0.6121 -0.4378 0.6585 8 C(13) Bbb -0.0017 -0.233 -0.083 -0.078 -0.5498 0.8342 0.0435 Bcc 0.0113 1.522 0.543 0.508 0.5683 0.3354 0.7513 Baa -0.0063 -3.387 -1.209 -1.130 -0.5969 0.5143 0.6158 9 H(1) Bbb -0.0044 -2.369 -0.845 -0.790 0.7381 0.6528 0.1703 Bcc 0.0108 5.756 2.054 1.920 0.3144 -0.5561 0.7693 Baa -0.0052 -2.791 -0.996 -0.931 0.8272 -0.0713 -0.5573 10 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.0498 0.9973 -0.0536 Bcc 0.0092 4.907 1.751 1.637 0.5597 0.0166 0.8285 Baa -0.0099 -1.332 -0.475 -0.444 0.3780 0.8688 0.3200 11 C(13) Bbb -0.0084 -1.133 -0.404 -0.378 -0.0173 -0.3389 0.9407 Bcc 0.0184 2.466 0.880 0.822 0.9256 -0.3611 -0.1131 Baa -0.0039 -2.103 -0.751 -0.702 0.0234 0.2133 0.9767 12 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.1198 0.9693 -0.2146 Bcc 0.0066 3.497 1.248 1.166 0.9925 -0.1220 0.0029 Baa -0.0024 -1.262 -0.450 -0.421 0.5019 0.8644 -0.0317 13 H(1) Bbb -0.0022 -1.182 -0.422 -0.394 -0.2978 0.2070 0.9319 Bcc 0.0046 2.443 0.872 0.815 0.8121 -0.4583 0.3613 Baa -0.0049 -2.610 -0.931 -0.871 -0.2761 -0.5117 0.8136 14 H(1) Bbb -0.0030 -1.605 -0.573 -0.536 0.5237 0.6297 0.5738 Bcc 0.0079 4.216 1.504 1.406 0.8060 -0.5844 -0.0941 Baa -0.0116 -1.560 -0.557 -0.521 0.7836 -0.4524 0.4258 15 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.4634 0.8821 0.0843 Bcc 0.0204 2.736 0.976 0.913 -0.4137 0.1313 0.9009 Baa -0.0039 -2.089 -0.745 -0.697 -0.1793 0.9808 -0.0764 16 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.9561 0.1920 0.2212 Bcc 0.0068 3.630 1.295 1.211 -0.2316 0.0334 0.9722 Baa -0.0050 -2.678 -0.956 -0.893 0.2959 -0.6702 0.6806 17 H(1) Bbb -0.0026 -1.366 -0.487 -0.456 0.9353 0.3479 -0.0641 Bcc 0.0076 4.044 1.443 1.349 -0.1938 0.6555 0.7299 Baa -0.0033 -1.771 -0.632 -0.591 0.0456 0.8784 -0.4757 18 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.7509 0.2839 0.5963 Bcc 0.0047 2.487 0.887 0.830 0.6588 -0.3844 -0.6467 Baa -0.2519 18.226 6.504 6.080 -0.2399 0.2055 0.9488 19 O(17) Bbb -0.1942 14.050 5.013 4.686 0.2863 0.9489 -0.1331 Bcc 0.4461 -32.276 -11.517 -10.766 0.9276 -0.2397 0.2865 Baa -0.9678 70.027 24.987 23.359 -0.0425 -0.4359 0.8990 20 O(17) Bbb -0.9439 68.300 24.371 22.782 -0.3000 0.8638 0.4047 Bcc 1.9117 -138.327 -49.359 -46.141 0.9530 0.2525 0.1675 Baa -0.2690 19.462 6.945 6.492 0.3792 0.6041 0.7009 21 O(17) Bbb -0.1119 8.095 2.889 2.700 0.1567 0.7046 -0.6921 Bcc 0.3808 -27.557 -9.833 -9.192 0.9119 -0.3723 -0.1725 Baa -0.2133 15.434 5.507 5.148 0.8085 -0.4534 0.3751 22 O(17) Bbb -0.1638 11.849 4.228 3.952 -0.5292 -0.2815 0.8004 Bcc 0.3770 -27.283 -9.735 -9.101 0.2573 0.8457 0.4676 Baa -0.0143 -7.652 -2.730 -2.552 0.4785 -0.5248 0.7040 23 H(1) Bbb -0.0044 -2.339 -0.835 -0.780 -0.0442 0.7864 0.6162 Bcc 0.0187 9.991 3.565 3.333 0.8770 0.3260 -0.3531 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.8807239663,1.1310059889,-0.6899609153\H,-1.4888536619 ,2.1404101908,-0.5799223746\H,-1.7658679131,0.8264999587,-1.7272683153 \H,-2.941006887,1.1342851897,-0.4397598276\C,-1.156948622,0.1781202285 ,0.2465365504\C,0.3386760687,-0.0191712357,-0.1872919233\H,-0.12385907 54,-0.9230131207,-1.0472136941\C,1.2500556052,-0.738367058,0.766563988 2\H,0.6734043534,-1.5591220737,1.1939251889\H,1.5174051212,-0.07288179 37,1.5902662935\C,2.5071367072,-1.2833785582,0.0978120077\H,3.12711995 06,-0.4858670458,-0.3100484224\H,3.1097192074,-1.8362237131,0.81693771 69\H,2.248615253,-1.9596446026,-0.7171451106\C,-1.3340057204,0.5704489 751,1.7015201783\H,-0.9059588837,-0.174269758,2.3692227502\H,-0.845442 4282,1.5274879974,1.8824296281\H,-2.3933065865,0.6776298406,1.93328116 09\O,-1.6331068934,-1.1638348566,0.1145759423\O,-1.1791962838,-1.59153 16007,-1.1224826777\O,0.8728536679,1.0083465093,-0.9165831711\O,1.7073 984134,1.8493457423,-0.0829306437\H,2.5140435739,1.8643397955,-0.60754 63296\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1290963\S2=0.762188\ S2-1=0.\S2A=0.750087\RMSD=6.929e-09\RMSF=1.092e-06\Dipole=1.0025028,0. 7227768,0.4753121\Quadrupole=3.5270937,-3.3867249,-0.1403688,-2.481488 ,-2.2331008,-1.6262854\PG=C01 [X(C6H13O4)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 10 days 10 hours 14 minutes 28.3 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 05:55:59 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.8807239663,1.1310059889,-0.6899609153 H,0,-1.4888536619,2.1404101908,-0.5799223746 H,0,-1.7658679131,0.8264999587,-1.7272683153 H,0,-2.941006887,1.1342851897,-0.4397598276 C,0,-1.156948622,0.1781202285,0.2465365504 C,0,0.3386760687,-0.0191712357,-0.1872919233 H,0,-0.1238590754,-0.9230131207,-1.0472136941 C,0,1.2500556052,-0.738367058,0.7665639882 H,0,0.6734043534,-1.5591220737,1.1939251889 H,0,1.5174051212,-0.0728817937,1.5902662935 C,0,2.5071367072,-1.2833785582,0.0978120077 H,0,3.1271199506,-0.4858670458,-0.3100484224 H,0,3.1097192074,-1.8362237131,0.8169377169 H,0,2.248615253,-1.9596446026,-0.7171451106 C,0,-1.3340057204,0.5704489751,1.7015201783 H,0,-0.9059588837,-0.174269758,2.3692227502 H,0,-0.8454424282,1.5274879974,1.8824296281 H,0,-2.3933065865,0.6776298406,1.9332811609 O,0,-1.6331068934,-1.1638348566,0.1145759423 O,0,-1.1791962838,-1.5915316007,-1.1224826777 O,0,0.8728536679,1.0083465093,-0.9165831711 O,0,1.7073984134,1.8493457423,-0.0829306437 H,0,2.5140435739,1.8643397955,-0.6075463296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5195 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5697 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5173 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.43 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3305 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5026 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3686 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2515 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.089 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.088 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3854 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4487 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5539 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9299 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.3522 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8324 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2284 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.9008 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2431 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.9174 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.9012 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.1232 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.0092 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 106.9942 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 86.1455 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 117.557 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 115.1381 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2169 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 107.5359 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 117.4453 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 134.0164 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 106.7584 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 109.609 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.1262 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.0095 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.8101 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.2914 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.8247 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.3687 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.7411 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.6965 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.0127 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.0574 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.4448 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.5107 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.0495 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.8387 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.6194 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.3111 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 105.2488 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.3062 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 110.7353 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 100.2652 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.1976 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.7837 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.1299 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.3452 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.6735 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.5871 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.2814 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.7372 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.3492 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -82.986 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 169.5886 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 24.5897 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 149.2157 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 41.7903 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -103.2086 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 35.3731 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -72.0524 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 142.9487 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.7992 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -65.7209 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.2346 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -58.7485 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 61.7313 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.3131 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 50.8843 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 171.3642 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -69.6803 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 70.5024 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -47.3696 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -166.5726 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -20.2958 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 97.3855 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -135.4608 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 39.9232 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -75.6455 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 160.8182 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -54.7988 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -170.3675 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 66.0962 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -175.8883 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 68.543 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -54.9933 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) 101.3395 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -164.6235 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) -43.7001 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -6.732 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 62.901 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -177.2332 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -57.6191 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.9491 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -58.0834 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.5307 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.2589 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 59.6069 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 179.221 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 33.5465 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 127.976 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880724 1.131006 -0.689961 2 1 0 -1.488854 2.140410 -0.579922 3 1 0 -1.765868 0.826500 -1.727268 4 1 0 -2.941007 1.134285 -0.439760 5 6 0 -1.156949 0.178120 0.246537 6 6 0 0.338676 -0.019171 -0.187292 7 1 0 -0.123859 -0.923013 -1.047214 8 6 0 1.250056 -0.738367 0.766564 9 1 0 0.673404 -1.559122 1.193925 10 1 0 1.517405 -0.072882 1.590266 11 6 0 2.507137 -1.283379 0.097812 12 1 0 3.127120 -0.485867 -0.310048 13 1 0 3.109719 -1.836224 0.816938 14 1 0 2.248615 -1.959645 -0.717145 15 6 0 -1.334006 0.570449 1.701520 16 1 0 -0.905959 -0.174270 2.369223 17 1 0 -0.845442 1.527488 1.882430 18 1 0 -2.393307 0.677630 1.933281 19 8 0 -1.633107 -1.163835 0.114576 20 8 0 -1.179196 -1.591532 -1.122483 21 8 0 0.872854 1.008347 -0.916583 22 8 0 1.707398 1.849346 -0.082931 23 1 0 2.514044 1.864340 -0.607546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088378 0.000000 3 H 1.087163 1.766211 0.000000 4 H 1.089409 1.772197 1.770130 0.000000 5 C 1.519496 2.154943 2.164968 2.137316 0.000000 6 C 2.549769 2.856189 2.741495 3.485760 1.569721 7 H 2.726389 3.386168 2.493885 3.540875 1.988356 8 C 3.926551 4.195475 4.214713 4.746267 2.627555 9 H 4.160455 4.637719 4.491616 4.794511 2.695505 10 H 4.265684 4.318098 4.753399 5.045364 3.003461 11 C 5.069828 5.305619 5.103046 5.984676 3.947609 12 H 5.276089 5.317648 5.260432 6.282028 4.370802 13 H 5.998310 6.237925 6.110191 6.856712 4.752620 14 H 5.157936 5.549590 4.989892 6.048266 4.134802 15 C 2.516408 2.773759 3.465351 2.735954 1.517316 16 H 3.465908 3.794070 4.303745 3.707306 2.166327 17 H 2.801107 2.617791 3.790579 3.152549 2.143356 18 H 2.711031 3.045317 3.716916 2.477869 2.150162 19 O 2.444358 3.379522 2.715041 2.701712 1.430029 20 O 2.844543 3.783867 2.560630 3.316650 2.237493 21 O 2.765609 2.640562 2.766429 3.845615 2.482382 22 O 3.709329 3.247729 3.976637 4.716599 3.332571 23 H 4.456294 4.012501 4.544065 5.506243 4.129041 6 7 8 9 10 6 C 0.000000 7 H 1.330539 0.000000 8 C 1.502563 2.282877 0.000000 9 H 2.095532 2.462309 1.090322 0.000000 10 H 2.133542 3.220679 1.092168 1.754518 0.000000 11 C 2.526208 2.891900 1.524638 2.154083 2.161548 12 H 2.829893 3.362049 2.178582 3.071569 2.524467 13 H 3.462490 3.842531 2.160133 2.480834 2.498575 14 H 2.773815 2.610016 2.165648 2.508764 3.068988 15 C 2.590970 3.354165 3.043767 2.970256 2.925200 16 H 2.847620 3.583899 2.745017 2.406975 2.547498 17 H 2.842189 3.886959 3.281824 3.508290 2.868726 18 H 3.527902 4.073794 4.079260 3.867095 3.996823 19 O 2.299849 1.919786 2.986425 2.577061 3.646034 20 O 2.377149 1.251527 3.193376 2.966298 4.115454 21 O 1.368577 2.177304 2.454847 3.329553 2.805137 22 O 2.318544 3.459670 2.761713 3.783802 2.555513 23 H 2.907998 3.862794 3.203112 4.284080 3.094591 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.088984 1.758938 0.000000 14 H 1.090103 1.763383 1.763560 0.000000 15 C 4.556636 5.006381 5.130424 5.008641 0.000000 16 H 4.247193 4.851939 4.614905 4.760732 1.087960 17 H 4.724999 4.964052 5.300296 5.337703 1.089654 18 H 5.588278 6.071356 6.152152 5.960488 1.089642 19 O 4.142003 4.826977 4.841469 4.048807 2.369724 20 O 3.895270 4.519613 4.713388 3.471267 3.559932 21 O 2.991970 2.771692 4.012511 3.277418 3.452021 22 O 3.238242 2.742337 4.044711 3.899173 3.750997 23 H 3.225788 2.447006 4.009757 3.834752 4.670484 16 17 18 19 20 16 H 0.000000 17 H 1.771047 0.000000 18 H 1.768610 1.766558 0.000000 19 O 2.567375 3.314957 2.697514 0.000000 20 O 3.778266 4.343866 3.995103 1.385378 0.000000 21 O 3.919091 3.325135 4.347287 3.472967 3.318534 22 O 4.115545 3.237782 4.717394 4.503026 4.610069 23 H 4.971267 4.195187 5.652094 5.185572 5.084115 21 22 23 21 O 0.000000 22 O 1.448696 0.000000 23 H 1.876628 0.962353 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864144 1.119893 -0.705105 2 1 0 -1.468834 2.128678 -0.601910 3 1 0 -1.746563 0.806398 -1.739425 4 1 0 -2.925338 1.129257 -0.458951 5 6 0 -1.147533 0.172036 0.241947 6 6 0 0.348943 -0.034499 -0.184581 7 1 0 -0.113815 -0.943652 -1.038766 8 6 0 1.253983 -0.749243 0.778612 9 1 0 0.672600 -1.564250 1.210540 10 1 0 1.520783 -0.077997 1.597805 11 6 0 2.511471 -1.304520 0.119134 12 1 0 3.136024 -0.512760 -0.292939 13 1 0 3.109235 -1.853688 0.845067 14 1 0 2.253426 -1.986508 -0.691192 15 6 0 -1.328546 0.577035 1.692967 16 1 0 -0.905856 -0.163762 2.368400 17 1 0 -0.837010 1.533676 1.867827 18 1 0 -2.388291 0.690141 1.919828 19 8 0 -1.628319 -1.169148 0.119253 20 8 0 -1.171409 -1.608764 -1.112512 21 8 0 0.889775 0.984929 -0.920292 22 8 0 1.724395 1.829614 -0.090450 23 1 0 2.533054 1.837217 -0.612117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500469 1.0927713 0.9069979 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0469445278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0307997165 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts082.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 = 0.7622 S= 0.5061 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) = -537.129096328 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 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 0.13061129D+03 **** Warning!!: The largest beta MO coefficient is 0.14895915D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.04D+01 3.25D+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= 1.30D+01 5.66D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.11D-01 1.33D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-02 1.15D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.22D-04 1.48D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.12D-06 1.37D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.63D-08 1.46D-05. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.76D-10 1.17D-06. 11 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.40D-12 8.81D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.33D-14 9.27D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-15 2.07D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.02D-15 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.23D-15 Solved reduced A of dimension 557 with 72 vectors. Isotropic polarizability for W= 0.000000 102.19 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 -- -19.34487 -19.33139 -19.32031 -19.30665 -10.36930 Alpha occ. eigenvalues -- -10.36391 -10.29870 -10.28730 -10.28628 -10.27548 Alpha occ. eigenvalues -- -1.26090 -1.25040 -1.05962 -0.98865 -0.90230 Alpha occ. eigenvalues -- -0.87152 -0.80132 -0.79196 -0.72221 -0.67216 Alpha occ. eigenvalues -- -0.64317 -0.60759 -0.60654 -0.58028 -0.56195 Alpha occ. eigenvalues -- -0.55163 -0.53070 -0.51035 -0.49499 -0.48832 Alpha occ. eigenvalues -- -0.48367 -0.46747 -0.46295 -0.45830 -0.45227 Alpha occ. eigenvalues -- -0.44289 -0.42284 -0.41756 -0.38396 -0.33902 Alpha occ. eigenvalues -- -0.31132 Alpha virt. eigenvalues -- 0.02339 0.03419 0.03612 0.04165 0.05126 Alpha virt. eigenvalues -- 0.05427 0.05673 0.05896 0.06425 0.07401 Alpha virt. eigenvalues -- 0.07720 0.07926 0.08301 0.09164 0.09740 Alpha virt. eigenvalues -- 0.10232 0.10775 0.11295 0.11787 0.12498 Alpha virt. eigenvalues -- 0.12906 0.13380 0.13591 0.13745 0.14133 Alpha virt. eigenvalues -- 0.14451 0.14854 0.15221 0.15332 0.15763 Alpha virt. eigenvalues -- 0.16656 0.16983 0.17779 0.17999 0.18207 Alpha virt. eigenvalues -- 0.18602 0.19409 0.19881 0.20561 0.20739 Alpha virt. eigenvalues -- 0.21657 0.22027 0.22270 0.22782 0.23498 Alpha virt. eigenvalues -- 0.23941 0.24169 0.24415 0.25032 0.25687 Alpha virt. eigenvalues -- 0.26040 0.26302 0.27085 0.27173 0.27497 Alpha virt. eigenvalues -- 0.28103 0.28620 0.28917 0.28983 0.29545 Alpha virt. eigenvalues -- 0.29839 0.30787 0.31616 0.32254 0.33060 Alpha virt. eigenvalues -- 0.33455 0.33852 0.33910 0.34648 0.34921 Alpha virt. eigenvalues -- 0.35133 0.35831 0.36166 0.36510 0.37106 Alpha virt. eigenvalues -- 0.37591 0.38011 0.38037 0.38385 0.38753 Alpha virt. eigenvalues -- 0.39313 0.39342 0.39785 0.40346 0.40873 Alpha virt. eigenvalues -- 0.41426 0.41730 0.41890 0.42809 0.42892 Alpha virt. eigenvalues -- 0.43539 0.43869 0.44124 0.44345 0.44984 Alpha virt. eigenvalues -- 0.45476 0.46082 0.46372 0.46945 0.47410 Alpha virt. eigenvalues -- 0.47569 0.47705 0.48349 0.48923 0.49112 Alpha virt. eigenvalues -- 0.50092 0.50199 0.50896 0.51374 0.51908 Alpha virt. eigenvalues -- 0.52347 0.52790 0.53042 0.53415 0.53955 Alpha virt. eigenvalues -- 0.54816 0.55115 0.55557 0.55897 0.56387 Alpha virt. eigenvalues -- 0.57117 0.57292 0.57532 0.57879 0.58391 Alpha virt. eigenvalues -- 0.59568 0.59743 0.60916 0.61762 0.62114 Alpha virt. eigenvalues -- 0.62808 0.63470 0.63623 0.64323 0.64564 Alpha virt. eigenvalues -- 0.65531 0.65841 0.67302 0.67916 0.68874 Alpha virt. eigenvalues -- 0.69345 0.69405 0.69791 0.70861 0.71699 Alpha virt. eigenvalues -- 0.72259 0.72456 0.73401 0.74112 0.74879 Alpha virt. eigenvalues -- 0.75641 0.76183 0.76393 0.77361 0.77802 Alpha virt. eigenvalues -- 0.78162 0.78778 0.80094 0.80279 0.80978 Alpha virt. eigenvalues -- 0.81578 0.82299 0.82480 0.83037 0.83531 Alpha virt. eigenvalues -- 0.84009 0.84316 0.84821 0.85795 0.86431 Alpha virt. eigenvalues -- 0.86922 0.87237 0.88053 0.88675 0.88949 Alpha virt. eigenvalues -- 0.90093 0.90252 0.90533 0.91599 0.92234 Alpha virt. eigenvalues -- 0.92542 0.93431 0.94155 0.94266 0.94717 Alpha virt. eigenvalues -- 0.95163 0.95406 0.96481 0.96654 0.97049 Alpha virt. eigenvalues -- 0.97547 0.97703 0.98385 0.99392 0.99487 Alpha virt. eigenvalues -- 1.00550 1.00857 1.01427 1.02065 1.02631 Alpha virt. eigenvalues -- 1.03194 1.04356 1.05329 1.05669 1.06405 Alpha virt. eigenvalues -- 1.06618 1.07265 1.07568 1.08096 1.09230 Alpha virt. eigenvalues -- 1.10504 1.10595 1.11212 1.11905 1.12227 Alpha virt. eigenvalues -- 1.12974 1.13461 1.14092 1.14430 1.14706 Alpha virt. eigenvalues -- 1.15253 1.16195 1.16943 1.17373 1.18167 Alpha virt. eigenvalues -- 1.18521 1.19142 1.19975 1.21542 1.22044 Alpha virt. eigenvalues -- 1.23095 1.23459 1.24058 1.25248 1.25722 Alpha virt. eigenvalues -- 1.26055 1.27351 1.27830 1.28142 1.29402 Alpha virt. eigenvalues -- 1.30036 1.30380 1.31349 1.31769 1.32007 Alpha virt. eigenvalues -- 1.32496 1.33199 1.33342 1.34289 1.35333 Alpha virt. eigenvalues -- 1.36007 1.37430 1.37558 1.38664 1.39936 Alpha virt. eigenvalues -- 1.40452 1.41119 1.42279 1.42717 1.42903 Alpha virt. eigenvalues -- 1.43430 1.44103 1.44623 1.45646 1.46103 Alpha virt. eigenvalues -- 1.46868 1.48275 1.48574 1.49225 1.49691 Alpha virt. eigenvalues -- 1.50635 1.51394 1.51858 1.52564 1.53587 Alpha virt. eigenvalues -- 1.53638 1.54913 1.55095 1.55500 1.56052 Alpha virt. eigenvalues -- 1.56735 1.57334 1.58471 1.59191 1.59835 Alpha virt. eigenvalues -- 1.60217 1.60535 1.61459 1.61910 1.62420 Alpha virt. eigenvalues -- 1.63354 1.63724 1.64039 1.64938 1.65411 Alpha virt. eigenvalues -- 1.66156 1.66375 1.67568 1.67725 1.68513 Alpha virt. eigenvalues -- 1.68744 1.69532 1.70243 1.71506 1.72090 Alpha virt. eigenvalues -- 1.72535 1.73134 1.74259 1.74543 1.75550 Alpha virt. eigenvalues -- 1.76034 1.76359 1.77940 1.78262 1.79633 Alpha virt. eigenvalues -- 1.80113 1.80763 1.81351 1.81927 1.82729 Alpha virt. eigenvalues -- 1.83347 1.84258 1.84569 1.85590 1.86744 Alpha virt. eigenvalues -- 1.87027 1.87673 1.88103 1.88856 1.89693 Alpha virt. eigenvalues -- 1.90878 1.91828 1.93108 1.93134 1.94399 Alpha virt. eigenvalues -- 1.94625 1.96254 1.97039 1.97489 1.98155 Alpha virt. eigenvalues -- 1.99014 2.00416 2.01743 2.02527 2.03434 Alpha virt. eigenvalues -- 2.04682 2.05890 2.06549 2.06965 2.08910 Alpha virt. eigenvalues -- 2.09666 2.10678 2.11063 2.12316 2.13325 Alpha virt. eigenvalues -- 2.14597 2.14681 2.15221 2.16714 2.17160 Alpha virt. eigenvalues -- 2.17987 2.18747 2.18950 2.20014 2.20494 Alpha virt. eigenvalues -- 2.22425 2.23479 2.24717 2.25620 2.25946 Alpha virt. eigenvalues -- 2.27240 2.28118 2.29170 2.30209 2.30526 Alpha virt. eigenvalues -- 2.31853 2.33761 2.34041 2.35493 2.35895 Alpha virt. eigenvalues -- 2.36631 2.37597 2.38449 2.39552 2.41610 Alpha virt. eigenvalues -- 2.42750 2.44055 2.45235 2.46524 2.47636 Alpha virt. eigenvalues -- 2.48151 2.49344 2.50211 2.51726 2.53097 Alpha virt. eigenvalues -- 2.55164 2.56813 2.58539 2.59273 2.60980 Alpha virt. eigenvalues -- 2.61891 2.63570 2.65826 2.68040 2.68683 Alpha virt. eigenvalues -- 2.70702 2.70940 2.72992 2.74249 2.75923 Alpha virt. eigenvalues -- 2.77557 2.79836 2.80303 2.81925 2.83829 Alpha virt. eigenvalues -- 2.85169 2.86040 2.88377 2.89226 2.91038 Alpha virt. eigenvalues -- 2.92882 2.96146 2.96593 2.99014 3.00219 Alpha virt. eigenvalues -- 3.02498 3.05016 3.06287 3.08547 3.09657 Alpha virt. eigenvalues -- 3.11533 3.13514 3.14356 3.15033 3.19671 Alpha virt. eigenvalues -- 3.22182 3.23780 3.23902 3.25170 3.27469 Alpha virt. eigenvalues -- 3.28061 3.29933 3.30510 3.32660 3.33554 Alpha virt. eigenvalues -- 3.34775 3.35067 3.36470 3.38685 3.39166 Alpha virt. eigenvalues -- 3.40467 3.41245 3.42325 3.43685 3.44830 Alpha virt. eigenvalues -- 3.46363 3.46623 3.48288 3.49381 3.50428 Alpha virt. eigenvalues -- 3.51356 3.51544 3.52451 3.53619 3.54627 Alpha virt. eigenvalues -- 3.55402 3.56940 3.57323 3.58763 3.59290 Alpha virt. eigenvalues -- 3.59513 3.61743 3.63519 3.64444 3.66554 Alpha virt. eigenvalues -- 3.67536 3.68284 3.69889 3.70445 3.70622 Alpha virt. eigenvalues -- 3.71389 3.73480 3.73612 3.74709 3.75554 Alpha virt. eigenvalues -- 3.75942 3.78399 3.78429 3.78929 3.80875 Alpha virt. eigenvalues -- 3.82433 3.83212 3.83947 3.85931 3.86702 Alpha virt. eigenvalues -- 3.87289 3.88758 3.89726 3.89949 3.93274 Alpha virt. eigenvalues -- 3.93768 3.94495 3.96050 3.96855 3.97586 Alpha virt. eigenvalues -- 3.98824 4.00152 4.01944 4.03129 4.03371 Alpha virt. eigenvalues -- 4.04359 4.05446 4.06043 4.06651 4.08429 Alpha virt. eigenvalues -- 4.09848 4.10381 4.12733 4.13178 4.14555 Alpha virt. eigenvalues -- 4.15950 4.16865 4.17363 4.18213 4.18914 Alpha virt. eigenvalues -- 4.20949 4.21981 4.24315 4.25680 4.26210 Alpha virt. eigenvalues -- 4.28209 4.28539 4.29279 4.32440 4.33246 Alpha virt. eigenvalues -- 4.34599 4.36331 4.37586 4.38423 4.40624 Alpha virt. eigenvalues -- 4.40932 4.42407 4.43284 4.43972 4.46254 Alpha virt. eigenvalues -- 4.47231 4.48542 4.50124 4.50978 4.51282 Alpha virt. eigenvalues -- 4.53210 4.53956 4.54883 4.56341 4.58136 Alpha virt. eigenvalues -- 4.59615 4.61147 4.62279 4.62882 4.63728 Alpha virt. eigenvalues -- 4.64601 4.65757 4.66098 4.68185 4.69631 Alpha virt. eigenvalues -- 4.71089 4.71663 4.72770 4.74175 4.75407 Alpha virt. eigenvalues -- 4.76780 4.79114 4.79664 4.80828 4.83718 Alpha virt. eigenvalues -- 4.86833 4.87362 4.89318 4.90335 4.91123 Alpha virt. eigenvalues -- 4.92707 4.94471 4.96327 4.97180 4.97712 Alpha virt. eigenvalues -- 4.99696 5.00106 5.02944 5.04710 5.05556 Alpha virt. eigenvalues -- 5.06859 5.09350 5.09837 5.11576 5.13125 Alpha virt. eigenvalues -- 5.14428 5.14683 5.16240 5.17845 5.18782 Alpha virt. eigenvalues -- 5.19832 5.20338 5.21840 5.24033 5.24756 Alpha virt. eigenvalues -- 5.27034 5.27662 5.28692 5.30271 5.32403 Alpha virt. eigenvalues -- 5.34310 5.36217 5.37622 5.38786 5.43182 Alpha virt. eigenvalues -- 5.43891 5.45039 5.46544 5.47821 5.49136 Alpha virt. eigenvalues -- 5.49845 5.51156 5.53050 5.57134 5.58074 Alpha virt. eigenvalues -- 5.59563 5.61559 5.64717 5.64933 5.70130 Alpha virt. eigenvalues -- 5.73140 5.75003 5.79722 5.83372 5.87105 Alpha virt. eigenvalues -- 5.87221 5.90397 5.90905 5.94376 5.96229 Alpha virt. eigenvalues -- 5.96706 6.00111 6.00949 6.02488 6.04342 Alpha virt. eigenvalues -- 6.05896 6.08101 6.09451 6.12512 6.15377 Alpha virt. eigenvalues -- 6.19322 6.25691 6.28192 6.31429 6.34556 Alpha virt. eigenvalues -- 6.38343 6.40520 6.47560 6.50056 6.53032 Alpha virt. eigenvalues -- 6.53942 6.56456 6.57512 6.59263 6.63751 Alpha virt. eigenvalues -- 6.65124 6.66486 6.70040 6.71288 6.72205 Alpha virt. eigenvalues -- 6.73061 6.76528 6.78410 6.80197 6.82672 Alpha virt. eigenvalues -- 6.86110 6.87336 6.88400 6.95609 6.96879 Alpha virt. eigenvalues -- 6.99075 6.99206 6.99765 7.03722 7.06705 Alpha virt. eigenvalues -- 7.08502 7.10439 7.12347 7.15104 7.17781 Alpha virt. eigenvalues -- 7.21040 7.23419 7.31387 7.35682 7.40596 Alpha virt. eigenvalues -- 7.42105 7.51318 7.57672 7.60407 7.62898 Alpha virt. eigenvalues -- 7.71565 7.77180 7.92338 7.98558 8.05533 Alpha virt. eigenvalues -- 8.17266 8.34667 8.48590 14.47278 15.60848 Alpha virt. eigenvalues -- 15.80274 15.93239 17.39229 17.76952 17.99233 Alpha virt. eigenvalues -- 18.33578 19.34488 19.89453 Beta occ. eigenvalues -- -19.34372 -19.32957 -19.31822 -19.29576 -10.36369 Beta occ. eigenvalues -- -10.36297 -10.29900 -10.28715 -10.28609 -10.27548 Beta occ. eigenvalues -- -1.25510 -1.23811 -1.05270 -0.97129 -0.89666 Beta occ. eigenvalues -- -0.86615 -0.80052 -0.78363 -0.71732 -0.66523 Beta occ. eigenvalues -- -0.63275 -0.60201 -0.59572 -0.57252 -0.55686 Beta occ. eigenvalues -- -0.54714 -0.51421 -0.50608 -0.49152 -0.48475 Beta occ. eigenvalues -- -0.47922 -0.46395 -0.45950 -0.45056 -0.44662 Beta occ. eigenvalues -- -0.43770 -0.40892 -0.40794 -0.36922 -0.31945 Beta virt. eigenvalues -- -0.06140 0.02429 0.03471 0.03665 0.04258 Beta virt. eigenvalues -- 0.05179 0.05464 0.05710 0.05966 0.06625 Beta virt. eigenvalues -- 0.07467 0.07860 0.08231 0.08494 0.09234 Beta virt. eigenvalues -- 0.09867 0.10287 0.10880 0.11377 0.11877 Beta virt. eigenvalues -- 0.12631 0.13015 0.13457 0.13669 0.13901 Beta virt. eigenvalues -- 0.14195 0.14511 0.14959 0.15327 0.15453 Beta virt. eigenvalues -- 0.15835 0.16908 0.17104 0.17928 0.18051 Beta virt. eigenvalues -- 0.18327 0.18822 0.19499 0.19971 0.20721 Beta virt. eigenvalues -- 0.21185 0.21747 0.22128 0.22402 0.22922 Beta virt. eigenvalues -- 0.23638 0.24084 0.24428 0.24766 0.25116 Beta virt. eigenvalues -- 0.25853 0.26234 0.26375 0.27200 0.27401 Beta virt. eigenvalues -- 0.27632 0.28205 0.28884 0.29091 0.29260 Beta virt. eigenvalues -- 0.29696 0.29930 0.30933 0.31761 0.32414 Beta virt. eigenvalues -- 0.33162 0.33478 0.33986 0.34050 0.34731 Beta virt. eigenvalues -- 0.34984 0.35236 0.35913 0.36356 0.36692 Beta virt. eigenvalues -- 0.37199 0.37657 0.38101 0.38140 0.38465 Beta virt. eigenvalues -- 0.38988 0.39354 0.39618 0.39850 0.40440 Beta virt. eigenvalues -- 0.41072 0.41491 0.41847 0.41983 0.42867 Beta virt. eigenvalues -- 0.42978 0.43647 0.43985 0.44212 0.44456 Beta virt. eigenvalues -- 0.45079 0.45549 0.46262 0.46446 0.47235 Beta virt. eigenvalues -- 0.47491 0.47631 0.47856 0.48433 0.48988 Beta virt. eigenvalues -- 0.49180 0.50210 0.50302 0.50952 0.51432 Beta virt. eigenvalues -- 0.51969 0.52477 0.52925 0.53250 0.53544 Beta virt. eigenvalues -- 0.54022 0.54895 0.55257 0.55663 0.55955 Beta virt. eigenvalues -- 0.56464 0.57165 0.57340 0.57656 0.57986 Beta virt. eigenvalues -- 0.58524 0.59633 0.59900 0.60971 0.61827 Beta virt. eigenvalues -- 0.62187 0.62898 0.63555 0.63761 0.64379 Beta virt. eigenvalues -- 0.64605 0.65691 0.65955 0.67386 0.67964 Beta virt. eigenvalues -- 0.68935 0.69427 0.69468 0.69880 0.70925 Beta virt. eigenvalues -- 0.71796 0.72337 0.72533 0.73505 0.74175 Beta virt. eigenvalues -- 0.75015 0.75706 0.76345 0.76453 0.77484 Beta virt. eigenvalues -- 0.77868 0.78277 0.78863 0.80136 0.80367 Beta virt. eigenvalues -- 0.81087 0.81688 0.82344 0.82544 0.83089 Beta virt. eigenvalues -- 0.83579 0.84141 0.84372 0.84933 0.85922 Beta virt. eigenvalues -- 0.86505 0.87006 0.87358 0.88157 0.88745 Beta virt. eigenvalues -- 0.89019 0.90182 0.90359 0.90574 0.91668 Beta virt. eigenvalues -- 0.92336 0.92610 0.93522 0.94224 0.94326 Beta virt. eigenvalues -- 0.94898 0.95321 0.95467 0.96539 0.96734 Beta virt. eigenvalues -- 0.97147 0.97605 0.97823 0.98459 0.99473 Beta virt. eigenvalues -- 0.99647 1.00650 1.00916 1.01534 1.02225 Beta virt. eigenvalues -- 1.02736 1.03320 1.04472 1.05433 1.05733 Beta virt. eigenvalues -- 1.06512 1.06731 1.07362 1.07702 1.08126 Beta virt. eigenvalues -- 1.09371 1.10543 1.10687 1.11319 1.11969 Beta virt. eigenvalues -- 1.12293 1.13135 1.13614 1.14153 1.14490 Beta virt. eigenvalues -- 1.14785 1.15309 1.16271 1.17007 1.17428 Beta virt. eigenvalues -- 1.18241 1.18598 1.19184 1.20074 1.21591 Beta virt. eigenvalues -- 1.22131 1.23152 1.23548 1.24118 1.25357 Beta virt. eigenvalues -- 1.25813 1.26095 1.27483 1.27901 1.28179 Beta virt. eigenvalues -- 1.29525 1.30163 1.30441 1.31424 1.31858 Beta virt. eigenvalues -- 1.32042 1.32588 1.33264 1.33408 1.34350 Beta virt. eigenvalues -- 1.35456 1.36102 1.37491 1.37693 1.38718 Beta virt. eigenvalues -- 1.39998 1.40557 1.41225 1.42315 1.42768 Beta virt. eigenvalues -- 1.43022 1.43514 1.44158 1.44722 1.45788 Beta virt. eigenvalues -- 1.46155 1.46958 1.48390 1.48677 1.49331 Beta virt. eigenvalues -- 1.49839 1.50728 1.51463 1.51937 1.52682 Beta virt. eigenvalues -- 1.53668 1.53763 1.55035 1.55236 1.55547 Beta virt. eigenvalues -- 1.56116 1.56839 1.57385 1.58568 1.59256 Beta virt. eigenvalues -- 1.59994 1.60344 1.60661 1.61518 1.62073 Beta virt. eigenvalues -- 1.62489 1.63490 1.63809 1.64208 1.65128 Beta virt. eigenvalues -- 1.65480 1.66239 1.66453 1.67682 1.67795 Beta virt. eigenvalues -- 1.68588 1.68857 1.69612 1.70378 1.71650 Beta virt. eigenvalues -- 1.72202 1.72702 1.73305 1.74364 1.74690 Beta virt. eigenvalues -- 1.75801 1.76151 1.76478 1.78031 1.78437 Beta virt. eigenvalues -- 1.79771 1.80264 1.80827 1.81551 1.82016 Beta virt. eigenvalues -- 1.82882 1.83525 1.84491 1.84726 1.85765 Beta virt. eigenvalues -- 1.86861 1.87294 1.87762 1.88224 1.88982 Beta virt. eigenvalues -- 1.89787 1.91058 1.91977 1.93248 1.93375 Beta virt. eigenvalues -- 1.94550 1.94782 1.96408 1.97154 1.97628 Beta virt. eigenvalues -- 1.98353 1.99196 2.00561 2.01896 2.02735 Beta virt. eigenvalues -- 2.03549 2.04839 2.05997 2.06710 2.07140 Beta virt. eigenvalues -- 2.09158 2.09723 2.10853 2.11251 2.12441 Beta virt. eigenvalues -- 2.13395 2.14735 2.14893 2.15327 2.16855 Beta virt. eigenvalues -- 2.17303 2.18148 2.18910 2.19054 2.20217 Beta virt. eigenvalues -- 2.20677 2.22568 2.23657 2.24870 2.25872 Beta virt. eigenvalues -- 2.26168 2.27557 2.28317 2.29463 2.30421 Beta virt. eigenvalues -- 2.30722 2.32068 2.33946 2.34249 2.35659 Beta virt. eigenvalues -- 2.36071 2.36826 2.37919 2.38791 2.39763 Beta virt. eigenvalues -- 2.41785 2.43062 2.44229 2.45610 2.46868 Beta virt. eigenvalues -- 2.47769 2.48375 2.49487 2.50380 2.51924 Beta virt. eigenvalues -- 2.53436 2.55470 2.57058 2.58729 2.59592 Beta virt. eigenvalues -- 2.61307 2.62032 2.63793 2.66055 2.68393 Beta virt. eigenvalues -- 2.68920 2.70864 2.71139 2.73352 2.74504 Beta virt. eigenvalues -- 2.76106 2.77809 2.80425 2.80619 2.82155 Beta virt. eigenvalues -- 2.84210 2.85319 2.86273 2.88667 2.89496 Beta virt. eigenvalues -- 2.91292 2.93325 2.96392 2.96932 2.99223 Beta virt. eigenvalues -- 3.00465 3.02735 3.05239 3.06636 3.08850 Beta virt. eigenvalues -- 3.09891 3.11856 3.13719 3.14638 3.15418 Beta virt. eigenvalues -- 3.19989 3.22553 3.24042 3.24108 3.25351 Beta virt. eigenvalues -- 3.27634 3.28301 3.30178 3.30894 3.32848 Beta virt. eigenvalues -- 3.33839 3.35017 3.35216 3.36693 3.39003 Beta virt. eigenvalues -- 3.39357 3.40718 3.41699 3.42644 3.43799 Beta virt. eigenvalues -- 3.44985 3.46578 3.46830 3.48385 3.49522 Beta virt. eigenvalues -- 3.50660 3.51657 3.51733 3.52743 3.53764 Beta virt. eigenvalues -- 3.54907 3.55608 3.57102 3.57471 3.59198 Beta virt. eigenvalues -- 3.59411 3.59704 3.61922 3.63658 3.64726 Beta virt. eigenvalues -- 3.66717 3.67799 3.68625 3.70050 3.70729 Beta virt. eigenvalues -- 3.70796 3.71476 3.73633 3.73740 3.74862 Beta virt. eigenvalues -- 3.75778 3.76301 3.78507 3.78573 3.79108 Beta virt. eigenvalues -- 3.81127 3.82586 3.83509 3.84197 3.86163 Beta virt. eigenvalues -- 3.86867 3.87447 3.89013 3.90217 3.90365 Beta virt. eigenvalues -- 3.93515 3.93991 3.94815 3.96181 3.97065 Beta virt. eigenvalues -- 3.97825 3.99017 4.00407 4.02188 4.03281 Beta virt. eigenvalues -- 4.03656 4.04511 4.05643 4.06148 4.06937 Beta virt. eigenvalues -- 4.08653 4.10131 4.10713 4.12817 4.13339 Beta virt. eigenvalues -- 4.14745 4.16238 4.16991 4.17530 4.18392 Beta virt. eigenvalues -- 4.19262 4.21167 4.22092 4.24680 4.26102 Beta virt. eigenvalues -- 4.26403 4.28571 4.28757 4.29716 4.32655 Beta virt. eigenvalues -- 4.33341 4.34809 4.36593 4.37885 4.38789 Beta virt. eigenvalues -- 4.40879 4.41067 4.42789 4.43688 4.44260 Beta virt. eigenvalues -- 4.46495 4.47399 4.48660 4.50422 4.51252 Beta virt. eigenvalues -- 4.51489 4.53399 4.54402 4.54976 4.56590 Beta virt. eigenvalues -- 4.58273 4.59881 4.61286 4.62410 4.63004 Beta virt. eigenvalues -- 4.63891 4.64800 4.65873 4.66361 4.68334 Beta virt. eigenvalues -- 4.69822 4.71293 4.71754 4.72921 4.74381 Beta virt. eigenvalues -- 4.75565 4.77031 4.79259 4.79811 4.80981 Beta virt. eigenvalues -- 4.83934 4.86990 4.87510 4.89515 4.90483 Beta virt. eigenvalues -- 4.91246 4.93038 4.94660 4.96514 4.97349 Beta virt. eigenvalues -- 4.97827 4.99884 5.00350 5.03041 5.04930 Beta virt. eigenvalues -- 5.05748 5.06990 5.09452 5.10075 5.11738 Beta virt. eigenvalues -- 5.13234 5.14493 5.14847 5.16334 5.18006 Beta virt. eigenvalues -- 5.18889 5.19934 5.20506 5.21939 5.24151 Beta virt. eigenvalues -- 5.24841 5.27161 5.27809 5.28810 5.30401 Beta virt. eigenvalues -- 5.32537 5.34434 5.36400 5.37760 5.38847 Beta virt. eigenvalues -- 5.43381 5.44110 5.45154 5.46650 5.47933 Beta virt. eigenvalues -- 5.49249 5.50082 5.51297 5.53214 5.57304 Beta virt. eigenvalues -- 5.58144 5.59669 5.61696 5.64975 5.65142 Beta virt. eigenvalues -- 5.70511 5.73659 5.75258 5.79873 5.83960 Beta virt. eigenvalues -- 5.87251 5.87426 5.90548 5.91106 5.94955 Beta virt. eigenvalues -- 5.96320 5.96758 6.00348 6.01026 6.02649 Beta virt. eigenvalues -- 6.04550 6.06087 6.08299 6.09631 6.12761 Beta virt. eigenvalues -- 6.15683 6.19907 6.26636 6.28462 6.31842 Beta virt. eigenvalues -- 6.35207 6.38624 6.40844 6.47998 6.50763 Beta virt. eigenvalues -- 6.53522 6.54231 6.56621 6.57790 6.59386 Beta virt. eigenvalues -- 6.64594 6.65925 6.66780 6.70516 6.71597 Beta virt. eigenvalues -- 6.72601 6.74335 6.77148 6.79051 6.80923 Beta virt. eigenvalues -- 6.83422 6.86747 6.87715 6.88710 6.95828 Beta virt. eigenvalues -- 6.97267 6.99535 7.00265 7.00791 7.04895 Beta virt. eigenvalues -- 7.07488 7.09599 7.12012 7.12988 7.16233 Beta virt. eigenvalues -- 7.18667 7.22143 7.24783 7.32357 7.36693 Beta virt. eigenvalues -- 7.41339 7.43167 7.52241 7.58295 7.60895 Beta virt. eigenvalues -- 7.63997 7.71961 7.78935 7.92816 7.99515 Beta virt. eigenvalues -- 8.07158 8.17554 8.34966 8.49101 14.48684 Beta virt. eigenvalues -- 15.61102 15.80540 15.93511 17.39341 17.77118 Beta virt. eigenvalues -- 17.99298 18.33850 19.34838 19.89561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.265885 0.425110 0.398442 0.552267 -0.706129 -0.115599 2 H 0.425110 0.393245 -0.014082 0.015356 -0.010668 -0.032722 3 H 0.398442 -0.014082 0.381270 -0.003273 -0.043572 -0.036030 4 H 0.552267 0.015356 -0.003273 0.396223 -0.091157 -0.027561 5 C -0.706129 -0.010668 -0.043572 -0.091157 6.837460 -0.256881 6 C -0.115599 -0.032722 -0.036030 -0.027561 -0.256881 7.163183 7 H -0.115918 -0.025950 -0.007661 -0.009809 -0.117865 -0.368493 8 C -0.004454 0.004393 -0.002062 0.004579 0.020570 -0.051052 9 H 0.002551 0.000039 0.001398 0.000116 -0.010610 -0.096845 10 H 0.008836 -0.000952 -0.000547 0.000699 -0.092144 -0.033063 11 C -0.004753 0.000567 0.000270 0.000447 -0.024367 -0.015926 12 H -0.000592 0.000220 -0.000039 0.000072 0.006440 -0.037377 13 H 0.000005 0.000039 0.000144 -0.000056 -0.002470 0.002651 14 H -0.001433 0.000036 -0.000236 0.000044 0.002064 -0.017414 15 C -0.170101 -0.023220 0.010118 -0.035512 -0.577376 -0.245560 16 H 0.025707 0.005363 0.003016 -0.000744 -0.015743 -0.114406 17 H -0.036325 -0.010393 -0.003141 -0.001405 -0.027290 0.003529 18 H -0.077120 -0.008010 0.001287 -0.021005 -0.140510 0.028978 19 O 0.092474 -0.006551 0.005415 0.002941 -0.618305 0.186129 20 O -0.052969 -0.006041 -0.002391 -0.005655 -0.023276 -0.235166 21 O 0.053310 -0.008495 0.021297 0.003842 0.040266 -0.589191 22 O 0.013824 0.014835 -0.004018 0.000201 -0.044536 -0.267061 23 H -0.003005 -0.000236 -0.000280 -0.000381 0.002526 0.052972 7 8 9 10 11 12 1 C -0.115918 -0.004454 0.002551 0.008836 -0.004753 -0.000592 2 H -0.025950 0.004393 0.000039 -0.000952 0.000567 0.000220 3 H -0.007661 -0.002062 0.001398 -0.000547 0.000270 -0.000039 4 H -0.009809 0.004579 0.000116 0.000699 0.000447 0.000072 5 C -0.117865 0.020570 -0.010610 -0.092144 -0.024367 0.006440 6 C -0.368493 -0.051052 -0.096845 -0.033063 -0.015926 -0.037377 7 H 0.894674 -0.128089 -0.012102 0.055775 -0.073721 -0.003315 8 C -0.128089 6.073616 0.310558 0.380470 -0.178558 0.009617 9 H -0.012102 0.310558 0.575729 -0.033478 -0.132058 0.002049 10 H 0.055775 0.380470 -0.033478 0.519092 -0.127261 -0.002742 11 C -0.073721 -0.178558 -0.132058 -0.127261 6.548610 0.357966 12 H -0.003315 0.009617 0.002049 -0.002742 0.357966 0.334069 13 H -0.005082 -0.045945 -0.007265 -0.009671 0.475247 -0.002639 14 H -0.016417 -0.016160 -0.012369 -0.011457 0.440145 0.008935 15 C 0.082951 0.014157 0.008417 0.008123 -0.003092 0.000188 16 H -0.006447 0.018340 0.005269 -0.010973 0.005236 0.000182 17 H 0.005249 0.005678 -0.003313 0.004181 -0.000706 0.000178 18 H 0.009815 -0.000956 -0.005998 0.001260 -0.000338 0.000071 19 O -0.003664 0.024384 -0.008482 0.009458 0.007680 -0.000309 20 O 0.070481 0.037650 0.039183 0.001631 0.013766 0.001191 21 O 0.131936 -0.044235 -0.002760 -0.004011 0.041155 0.010582 22 O 0.008232 -0.023955 0.029575 0.055255 -0.050831 0.003640 23 H -0.011373 0.004735 0.002801 -0.005658 -0.004980 0.001684 13 14 15 16 17 18 1 C 0.000005 -0.001433 -0.170101 0.025707 -0.036325 -0.077120 2 H 0.000039 0.000036 -0.023220 0.005363 -0.010393 -0.008010 3 H 0.000144 -0.000236 0.010118 0.003016 -0.003141 0.001287 4 H -0.000056 0.000044 -0.035512 -0.000744 -0.001405 -0.021005 5 C -0.002470 0.002064 -0.577376 -0.015743 -0.027290 -0.140510 6 C 0.002651 -0.017414 -0.245560 -0.114406 0.003529 0.028978 7 H -0.005082 -0.016417 0.082951 -0.006447 0.005249 0.009815 8 C -0.045945 -0.016160 0.014157 0.018340 0.005678 -0.000956 9 H -0.007265 -0.012369 0.008417 0.005269 -0.003313 -0.005998 10 H -0.009671 -0.011457 0.008123 -0.010973 0.004181 0.001260 11 C 0.475247 0.440145 -0.003092 0.005236 -0.000706 -0.000338 12 H -0.002639 0.008935 0.000188 0.000182 0.000178 0.000071 13 H 0.361828 -0.001404 0.002059 0.000830 -0.000170 0.000025 14 H -0.001404 0.364702 0.001950 0.000761 0.000144 -0.000209 15 C 0.002059 0.001950 6.905420 0.393741 0.385632 0.525940 16 H 0.000830 0.000761 0.393741 0.501651 -0.040379 -0.046068 17 H -0.000170 0.000144 0.385632 -0.040379 0.393113 0.005481 18 H 0.000025 -0.000209 0.525940 -0.046068 0.005481 0.520572 19 O 0.000562 0.001818 0.029902 0.019244 0.004829 -0.003276 20 O 0.001225 0.010447 -0.002293 -0.002507 -0.000717 0.002454 21 O -0.003328 -0.004482 -0.011812 0.004542 -0.005350 -0.001842 22 O -0.001692 -0.004003 0.020796 -0.001528 0.006918 0.001070 23 H 0.000473 -0.000801 -0.000049 -0.000019 -0.000969 0.000000 19 20 21 22 23 1 C 0.092474 -0.052969 0.053310 0.013824 -0.003005 2 H -0.006551 -0.006041 -0.008495 0.014835 -0.000236 3 H 0.005415 -0.002391 0.021297 -0.004018 -0.000280 4 H 0.002941 -0.005655 0.003842 0.000201 -0.000381 5 C -0.618305 -0.023276 0.040266 -0.044536 0.002526 6 C 0.186129 -0.235166 -0.589191 -0.267061 0.052972 7 H -0.003664 0.070481 0.131936 0.008232 -0.011373 8 C 0.024384 0.037650 -0.044235 -0.023955 0.004735 9 H -0.008482 0.039183 -0.002760 0.029575 0.002801 10 H 0.009458 0.001631 -0.004011 0.055255 -0.005658 11 C 0.007680 0.013766 0.041155 -0.050831 -0.004980 12 H -0.000309 0.001191 0.010582 0.003640 0.001684 13 H 0.000562 0.001225 -0.003328 -0.001692 0.000473 14 H 0.001818 0.010447 -0.004482 -0.004003 -0.000801 15 C 0.029902 -0.002293 -0.011812 0.020796 -0.000049 16 H 0.019244 -0.002507 0.004542 -0.001528 -0.000019 17 H 0.004829 -0.000717 -0.005350 0.006918 -0.000969 18 H -0.003276 0.002454 -0.001842 0.001070 0.000000 19 O 9.121960 -0.231176 0.000389 0.001385 0.000344 20 O -0.231176 8.944017 0.008273 0.000121 -0.000979 21 O 0.000389 0.008273 9.256844 -0.203143 0.032184 22 O 0.001385 0.000121 -0.203143 8.657760 0.107934 23 H 0.000344 -0.000979 0.032184 0.107934 0.672785 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004699 -0.002668 0.002712 0.002279 0.016176 -0.026186 2 H -0.002668 -0.000968 0.000759 -0.000072 0.002280 0.000021 3 H 0.002712 0.000759 0.004170 -0.000134 -0.003149 -0.007578 4 H 0.002279 -0.000072 -0.000134 0.002718 -0.004759 -0.003476 5 C 0.016176 0.002280 -0.003149 -0.004759 0.028836 -0.000107 6 C -0.026186 0.000021 -0.007578 -0.003476 -0.000107 0.722446 7 H -0.004024 0.000318 -0.001422 -0.000039 -0.008277 0.032662 8 C 0.001571 -0.000293 0.000638 0.000249 0.007966 -0.021437 9 H 0.001104 -0.000039 0.000122 0.000141 -0.001093 -0.032016 10 H 0.000726 0.000043 0.000121 0.000025 -0.002581 -0.006695 11 C 0.000687 -0.000005 0.000251 0.000073 -0.001811 0.008108 12 H 0.000193 -0.000039 0.000045 0.000021 -0.000159 -0.011504 13 H 0.000050 0.000006 0.000011 0.000008 -0.000275 0.004927 14 H 0.000183 -0.000069 0.000022 0.000027 0.001415 -0.019285 15 C 0.004520 -0.001212 0.001681 0.001289 -0.029995 -0.000887 16 H 0.000164 -0.000115 0.000024 0.000396 0.002312 0.000680 17 H -0.000247 -0.000004 -0.000001 -0.000371 0.001646 0.001293 18 H 0.000094 0.000316 -0.000114 -0.000376 -0.001863 -0.001226 19 O -0.007400 -0.000619 0.002195 -0.000494 -0.001871 0.007404 20 O 0.009544 0.001180 0.000437 0.000624 0.015403 -0.112039 21 O 0.002238 -0.000802 -0.001277 0.000801 0.001456 -0.026727 22 O -0.000625 0.000244 -0.000305 -0.000159 -0.000229 0.009204 23 H -0.000310 0.000032 -0.000077 -0.000032 0.000417 0.004498 7 8 9 10 11 12 1 C -0.004024 0.001571 0.001104 0.000726 0.000687 0.000193 2 H 0.000318 -0.000293 -0.000039 0.000043 -0.000005 -0.000039 3 H -0.001422 0.000638 0.000122 0.000121 0.000251 0.000045 4 H -0.000039 0.000249 0.000141 0.000025 0.000073 0.000021 5 C -0.008277 0.007966 -0.001093 -0.002581 -0.001811 -0.000159 6 C 0.032662 -0.021437 -0.032016 -0.006695 0.008108 -0.011504 7 H -0.055901 -0.009239 0.000406 0.000054 0.000345 0.000934 8 C -0.009239 -0.020580 -0.006057 0.001394 -0.002418 0.000872 9 H 0.000406 -0.006057 0.024654 0.003076 -0.005279 0.002247 10 H 0.000054 0.001394 0.003076 0.009169 -0.000399 0.000981 11 C 0.000345 -0.002418 -0.005279 -0.000399 0.018300 -0.002634 12 H 0.000934 0.000872 0.002247 0.000981 -0.002634 0.001763 13 H -0.000159 -0.002981 -0.002169 0.000017 0.002711 -0.000955 14 H -0.001451 0.004476 0.003025 0.000721 -0.003067 0.002512 15 C -0.005544 -0.001482 0.001698 0.000597 0.000812 0.000698 16 H -0.001671 0.001168 -0.000819 -0.001047 -0.000105 0.000030 17 H 0.000837 -0.000417 -0.000229 0.000938 -0.000273 -0.000028 18 H -0.000646 0.000413 -0.000132 -0.000040 0.000089 0.000023 19 O 0.006867 -0.001360 -0.005243 -0.000693 -0.000205 -0.000319 20 O -0.056798 0.005564 0.010645 0.001708 0.001918 0.001555 21 O -0.002322 -0.001255 0.001420 0.005110 -0.001214 0.006366 22 O -0.004776 0.003124 0.000108 -0.004106 -0.000631 -0.002042 23 H 0.000072 -0.000144 -0.000185 -0.000577 -0.000123 -0.001135 13 14 15 16 17 18 1 C 0.000050 0.000183 0.004520 0.000164 -0.000247 0.000094 2 H 0.000006 -0.000069 -0.001212 -0.000115 -0.000004 0.000316 3 H 0.000011 0.000022 0.001681 0.000024 -0.000001 -0.000114 4 H 0.000008 0.000027 0.001289 0.000396 -0.000371 -0.000376 5 C -0.000275 0.001415 -0.029995 0.002312 0.001646 -0.001863 6 C 0.004927 -0.019285 -0.000887 0.000680 0.001293 -0.001226 7 H -0.000159 -0.001451 -0.005544 -0.001671 0.000837 -0.000646 8 C -0.002981 0.004476 -0.001482 0.001168 -0.000417 0.000413 9 H -0.002169 0.003025 0.001698 -0.000819 -0.000229 -0.000132 10 H 0.000017 0.000721 0.000597 -0.001047 0.000938 -0.000040 11 C 0.002711 -0.003067 0.000812 -0.000105 -0.000273 0.000089 12 H -0.000955 0.002512 0.000698 0.000030 -0.000028 0.000023 13 H 0.001609 -0.001345 -0.000017 -0.000004 -0.000014 -0.000010 14 H -0.001345 0.004761 0.000028 -0.000109 -0.000051 0.000029 15 C -0.000017 0.000028 0.032105 -0.003574 -0.003627 0.006677 16 H -0.000004 -0.000109 -0.003574 -0.000102 0.001354 -0.000895 17 H -0.000014 -0.000051 -0.003627 0.001354 0.000770 -0.000430 18 H -0.000010 0.000029 0.006677 -0.000895 -0.000430 0.001090 19 O 0.000100 -0.001127 0.007502 -0.000044 -0.000411 0.001685 20 O -0.000201 0.004400 0.007607 0.001133 -0.000592 -0.000427 21 O -0.000582 0.003931 -0.002006 -0.000104 -0.000702 0.000198 22 O 0.000130 -0.001162 -0.000424 0.000091 0.000139 -0.000064 23 H 0.000077 -0.000372 -0.000442 0.000005 0.000024 -0.000021 19 20 21 22 23 1 C -0.007400 0.009544 0.002238 -0.000625 -0.000310 2 H -0.000619 0.001180 -0.000802 0.000244 0.000032 3 H 0.002195 0.000437 -0.001277 -0.000305 -0.000077 4 H -0.000494 0.000624 0.000801 -0.000159 -0.000032 5 C -0.001871 0.015403 0.001456 -0.000229 0.000417 6 C 0.007404 -0.112039 -0.026727 0.009204 0.004498 7 H 0.006867 -0.056798 -0.002322 -0.004776 0.000072 8 C -0.001360 0.005564 -0.001255 0.003124 -0.000144 9 H -0.005243 0.010645 0.001420 0.000108 -0.000185 10 H -0.000693 0.001708 0.005110 -0.004106 -0.000577 11 C -0.000205 0.001918 -0.001214 -0.000631 -0.000123 12 H -0.000319 0.001555 0.006366 -0.002042 -0.001135 13 H 0.000100 -0.000201 -0.000582 0.000130 0.000077 14 H -0.001127 0.004400 0.003931 -0.001162 -0.000372 15 C 0.007502 0.007607 -0.002006 -0.000424 -0.000442 16 H -0.000044 0.001133 -0.000104 0.000091 0.000005 17 H -0.000411 -0.000592 -0.000702 0.000139 0.000024 18 H 0.001685 -0.000427 0.000198 -0.000064 -0.000021 19 O 0.102164 -0.048949 -0.002112 0.000330 0.000014 20 O -0.048949 0.581257 0.004037 -0.001973 -0.000379 21 O -0.002112 0.004037 0.080762 -0.024974 -0.013935 22 O 0.000330 -0.001973 -0.024974 0.089799 0.012326 23 H 0.000014 -0.000379 -0.013935 0.012326 -0.006845 Mulliken charges and spin densities: 1 2 1 C -1.550013 -0.003917 2 H 0.288118 -0.001706 3 H 0.294676 -0.000869 4 H 0.219771 -0.001262 5 C 1.893575 0.021738 6 C 1.102906 0.522078 7 H 0.646793 -0.109775 8 C -0.413280 -0.040230 9 H 0.347594 -0.004616 10 H 0.287177 0.008541 11 C -1.274500 0.015131 12 H 0.309930 -0.000576 13 H 0.234635 0.000935 14 H 0.255339 -0.002508 15 C -1.320379 0.016004 16 H 0.254932 -0.001233 17 H 0.315227 -0.000397 18 H 0.208378 0.004370 19 O -0.637151 0.057414 20 O -0.567270 0.425656 21 O -0.725972 0.028308 22 O -0.320780 0.074024 23 H 0.150294 -0.007111 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.747449 -0.007754 5 C 1.893575 0.021738 6 C 1.102906 0.522078 8 C 0.221491 -0.036304 11 C -0.474595 0.012981 15 C -0.541842 0.018744 19 O -0.637151 0.057414 20 O 0.079523 0.315882 21 O -0.725972 0.028308 22 O -0.170486 0.066913 APT charges: 1 1 C -0.029947 2 H 0.019962 3 H 0.015217 4 H -0.001537 5 C 0.251087 6 C 0.575624 7 H -0.239496 8 C -0.021685 9 H 0.017553 10 H -0.010400 11 C 0.078468 12 H -0.016016 13 H -0.019916 14 H -0.002497 15 C 0.028918 16 H 0.003227 17 H 0.021863 18 H -0.001298 19 O -0.309044 20 O 0.016625 21 O -0.269986 22 O -0.393757 23 H 0.287035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003696 5 C 0.251087 6 C 0.575624 8 C -0.014533 11 C 0.040039 15 C 0.052710 19 O -0.309044 20 O -0.222871 21 O -0.269986 22 O -0.106722 Electronic spatial extent (au): = 1500.4494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5506 Y= 1.8374 Z= 1.2026 Tot= 3.3656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3418 YY= -65.6482 ZZ= -61.2582 XY= -3.3895 XZ= -2.9656 YZ= -2.1526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7409 YY= -4.5655 ZZ= -0.1755 XY= -3.3895 XZ= -2.9656 YZ= -2.1526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6235 YYY= 7.4786 ZZZ= -3.7266 XYY= 12.1896 XXY= 18.5117 XXZ= -4.9386 XZZ= 2.4512 YZZ= 1.8600 YYZ= -0.1692 XYZ= -2.9137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.6757 YYYY= -570.4531 ZZZZ= -356.7472 XXXY= 57.4438 XXXZ= -22.4717 YYYX= 26.0307 YYYZ= -9.6717 ZZZX= -2.4286 ZZZY= -1.9471 XXYY= -244.3850 XXZZ= -221.3403 YYZZ= -152.3893 XXYZ= -16.3598 YYXZ= -10.4376 ZZXY= 7.4932 N-N= 6.220307997165D+02 E-N=-2.501921434839D+03 KE= 5.340434219050D+02 Exact polarizability: 117.763 9.396 100.555 3.014 4.559 88.261 Approx polarizability: 112.998 15.060 111.680 1.361 7.686 102.745 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00189 -2.12591 -0.75858 -0.70913 2 H(1) -0.00022 -0.96254 -0.34346 -0.32107 3 H(1) -0.00014 -0.62672 -0.22363 -0.20905 4 H(1) -0.00014 -0.62581 -0.22330 -0.20875 5 C(13) -0.01690 -19.00071 -6.77993 -6.33795 6 C(13) 0.04416 49.63902 17.71244 16.55779 7 H(1) -0.02185 -97.66449 -34.84912 -32.57737 8 C(13) -0.01079 -12.12883 -4.32787 -4.04574 9 H(1) 0.00129 5.78401 2.06388 1.92934 10 H(1) 0.01170 52.28642 18.65709 17.44087 11 C(13) 0.00833 9.36903 3.34310 3.12517 12 H(1) -0.00022 -0.98147 -0.35021 -0.32738 13 H(1) -0.00002 -0.07717 -0.02754 -0.02574 14 H(1) -0.00018 -0.82245 -0.29347 -0.27434 15 C(13) 0.00499 5.61532 2.00368 1.87307 16 H(1) -0.00024 -1.07163 -0.38239 -0.35746 17 H(1) 0.00066 2.93984 1.04901 0.98062 18 H(1) 0.00253 11.31404 4.03713 3.77396 19 O(17) 0.04059 -24.60421 -8.77939 -8.20708 20 O(17) 0.02501 -15.15794 -5.40873 -5.05614 21 O(17) 0.08680 -52.61613 -18.77474 -17.55085 22 O(17) -0.00539 3.26906 1.16648 1.09044 23 H(1) -0.00157 -7.03660 -2.51084 -2.34716 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000708 0.001559 -0.002267 2 Atom -0.000430 0.004083 -0.003653 3 Atom -0.000313 0.003069 -0.002756 4 Atom 0.002037 0.001073 -0.003110 5 Atom 0.051845 -0.022858 -0.028988 6 Atom -0.301894 0.062436 0.239458 7 Atom 0.029058 0.023380 -0.052437 8 Atom -0.000461 -0.001772 0.002234 9 Atom -0.003614 -0.000235 0.003849 10 Atom -0.000708 -0.003969 0.004677 11 Atom 0.014322 -0.006067 -0.008255 12 Atom 0.006416 -0.002535 -0.003881 13 Atom 0.002228 -0.000900 -0.001328 14 Atom 0.003935 0.000224 -0.004159 15 Atom -0.005533 -0.008844 0.014377 16 Atom -0.002401 -0.003865 0.006266 17 Atom -0.002394 0.000692 0.001702 18 Atom 0.001260 -0.001981 0.000721 19 Atom 0.353411 -0.159828 -0.193583 20 Atom 1.649401 -0.766305 -0.883096 21 Atom 0.275291 -0.100916 -0.174375 22 Atom -0.160339 0.212831 -0.052491 23 Atom 0.011109 -0.004670 -0.006438 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005255 0.003010 -0.002148 2 Atom -0.003907 0.000770 -0.001086 3 Atom -0.004023 0.004070 -0.004150 4 Atom -0.004037 0.000372 0.000074 5 Atom 0.035602 -0.023020 -0.002484 6 Atom -0.022901 -0.023818 0.447716 7 Atom 0.115483 0.045951 0.058724 8 Atom 0.000382 0.008758 0.005566 9 Atom -0.002077 0.004385 -0.007120 10 Atom 0.000197 0.006687 0.000131 11 Atom -0.009452 -0.002987 0.000684 12 Atom -0.001117 -0.000004 -0.000281 13 Atom -0.002593 0.001996 -0.001121 14 Atom -0.005405 -0.000405 0.001384 15 Atom -0.000566 -0.011820 0.004000 16 Atom 0.000106 -0.002196 0.000392 17 Atom -0.000800 -0.001929 0.005973 18 Atom -0.001600 -0.002515 0.002319 19 Atom -0.139490 0.183275 -0.055211 20 Atom 0.686822 0.456672 0.130135 21 Atom -0.203277 -0.119262 -0.034870 22 Atom 0.135828 0.050035 0.222268 23 Atom 0.009107 -0.010510 0.001019 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.621 -0.222 -0.207 0.7269 0.4322 -0.5338 1 C(13) Bbb -0.0031 -0.416 -0.148 -0.139 0.2129 0.5971 0.7734 Bcc 0.0077 1.036 0.370 0.346 -0.6529 0.6758 -0.3420 Baa -0.0038 -2.048 -0.731 -0.683 -0.1564 0.0580 0.9860 2 H(1) Bbb -0.0027 -1.426 -0.509 -0.476 0.8534 0.5105 0.1054 Bcc 0.0065 3.474 1.240 1.159 -0.4973 0.8579 -0.1293 Baa -0.0059 -3.174 -1.132 -1.059 -0.4927 0.1727 0.8529 3 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.6912 0.6732 0.2630 Bcc 0.0086 4.605 1.643 1.536 -0.5287 0.7190 -0.4511 Baa -0.0032 -1.729 -0.617 -0.577 -0.2717 -0.2701 0.9237 4 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.6052 0.6983 0.3822 Bcc 0.0056 3.002 1.071 1.001 0.7482 -0.6629 0.0263 Baa -0.0418 -5.614 -2.003 -1.873 -0.4088 0.6884 -0.5992 5 C(13) Bbb -0.0292 -3.924 -1.400 -1.309 -0.0601 0.6349 0.7703 Bcc 0.0711 9.538 3.403 3.182 0.9106 0.3509 -0.2182 Baa -0.3071 -41.208 -14.704 -13.746 0.5403 0.6623 -0.5190 6 C(13) Bbb -0.3014 -40.449 -14.433 -13.492 0.8407 -0.3984 0.3668 Bcc 0.6085 81.658 29.137 27.238 -0.0362 0.6345 0.7721 Baa -0.0945 -50.427 -17.994 -16.821 -0.5092 0.7277 -0.4596 7 H(1) Bbb -0.0722 -38.517 -13.744 -12.848 -0.5410 0.1447 0.8285 Bcc 0.1667 88.944 31.737 29.668 0.6694 0.6705 0.3200 Baa -0.0096 -1.289 -0.460 -0.430 -0.6121 -0.4378 0.6585 8 C(13) Bbb -0.0017 -0.233 -0.083 -0.078 -0.5498 0.8342 0.0435 Bcc 0.0113 1.522 0.543 0.508 0.5683 0.3354 0.7513 Baa -0.0063 -3.387 -1.209 -1.130 -0.5969 0.5143 0.6158 9 H(1) Bbb -0.0044 -2.369 -0.845 -0.790 0.7381 0.6528 0.1703 Bcc 0.0108 5.756 2.054 1.920 0.3144 -0.5561 0.7693 Baa -0.0052 -2.791 -0.996 -0.931 0.8272 -0.0713 -0.5573 10 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.0498 0.9973 -0.0536 Bcc 0.0092 4.907 1.751 1.637 0.5597 0.0166 0.8285 Baa -0.0099 -1.332 -0.475 -0.444 0.3780 0.8688 0.3200 11 C(13) Bbb -0.0084 -1.133 -0.404 -0.378 -0.0173 -0.3389 0.9407 Bcc 0.0184 2.466 0.880 0.822 0.9256 -0.3611 -0.1131 Baa -0.0039 -2.103 -0.751 -0.702 0.0234 0.2133 0.9767 12 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.1198 0.9693 -0.2146 Bcc 0.0066 3.497 1.248 1.166 0.9925 -0.1220 0.0029 Baa -0.0024 -1.262 -0.450 -0.421 0.5019 0.8644 -0.0317 13 H(1) Bbb -0.0022 -1.182 -0.422 -0.394 -0.2978 0.2070 0.9319 Bcc 0.0046 2.443 0.872 0.815 0.8121 -0.4583 0.3613 Baa -0.0049 -2.610 -0.931 -0.871 -0.2761 -0.5117 0.8136 14 H(1) Bbb -0.0030 -1.605 -0.573 -0.536 0.5237 0.6297 0.5738 Bcc 0.0079 4.216 1.504 1.406 0.8060 -0.5844 -0.0941 Baa -0.0116 -1.560 -0.557 -0.521 0.7836 -0.4524 0.4258 15 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.4634 0.8821 0.0843 Bcc 0.0204 2.736 0.976 0.913 -0.4137 0.1313 0.9009 Baa -0.0039 -2.089 -0.745 -0.697 -0.1793 0.9808 -0.0764 16 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.9561 0.1920 0.2212 Bcc 0.0068 3.630 1.295 1.211 -0.2316 0.0334 0.9722 Baa -0.0050 -2.678 -0.956 -0.893 0.2959 -0.6702 0.6806 17 H(1) Bbb -0.0026 -1.366 -0.487 -0.456 0.9353 0.3479 -0.0641 Bcc 0.0076 4.044 1.443 1.349 -0.1938 0.6555 0.7299 Baa -0.0033 -1.771 -0.632 -0.591 0.0456 0.8784 -0.4757 18 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.7509 0.2839 0.5963 Bcc 0.0047 2.487 0.887 0.830 0.6588 -0.3844 -0.6467 Baa -0.2519 18.226 6.504 6.080 -0.2399 0.2055 0.9488 19 O(17) Bbb -0.1942 14.050 5.013 4.686 0.2863 0.9489 -0.1331 Bcc 0.4461 -32.276 -11.517 -10.766 0.9276 -0.2397 0.2865 Baa -0.9678 70.027 24.987 23.359 -0.0425 -0.4359 0.8990 20 O(17) Bbb -0.9439 68.300 24.371 22.782 -0.3000 0.8638 0.4047 Bcc 1.9117 -138.327 -49.359 -46.141 0.9530 0.2525 0.1675 Baa -0.2690 19.462 6.945 6.492 0.3792 0.6041 0.7009 21 O(17) Bbb -0.1119 8.095 2.889 2.700 0.1567 0.7046 -0.6921 Bcc 0.3808 -27.557 -9.833 -9.192 0.9119 -0.3723 -0.1725 Baa -0.2133 15.434 5.507 5.148 0.8085 -0.4534 0.3751 22 O(17) Bbb -0.1638 11.849 4.228 3.952 -0.5292 -0.2815 0.8004 Bcc 0.3770 -27.283 -9.735 -9.101 0.2573 0.8457 0.4676 Baa -0.0143 -7.652 -2.730 -2.552 0.4785 -0.5248 0.7040 23 H(1) Bbb -0.0044 -2.339 -0.835 -0.780 -0.0442 0.7864 0.6162 Bcc 0.0187 9.991 3.565 3.333 0.8770 0.3260 -0.3531 --------------------------------------------------------------------------------- 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 ----2206.9502 -5.9281 -4.6906 -0.0011 -0.0009 -0.0007 Low frequencies --- 7.8273 71.0388 83.7601 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5632026 107.6948178 56.2186644 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 -- -2206.9502 71.0377 83.7570 Red. masses -- 1.1203 5.6916 3.7958 Frc consts -- 3.2149 0.0169 0.0157 IR Inten -- 1208.5520 8.5772 1.3789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.10 0.03 0.02 0.09 0.12 2 1 0.00 -0.01 0.00 0.26 0.06 0.05 0.05 0.06 0.21 3 1 0.01 0.00 0.00 0.10 0.12 0.02 0.01 0.18 0.09 4 1 0.00 0.01 0.00 0.15 0.21 0.05 0.02 0.10 0.12 5 6 0.00 0.02 0.01 0.06 0.01 0.00 -0.02 -0.02 0.03 6 6 -0.02 -0.05 -0.04 0.03 -0.10 -0.02 -0.01 -0.02 0.02 7 1 0.71 0.64 0.28 -0.06 -0.11 -0.01 0.00 -0.01 0.02 8 6 0.00 0.00 0.01 0.03 -0.08 0.01 0.00 0.06 0.07 9 1 0.01 0.00 0.00 0.06 -0.13 -0.03 0.03 0.04 0.06 10 1 0.01 -0.01 0.01 -0.07 -0.08 0.04 -0.10 0.10 0.08 11 6 0.00 0.00 0.00 0.11 0.04 0.06 0.09 0.13 0.18 12 1 0.00 0.00 0.00 0.07 0.10 0.12 0.09 0.17 0.27 13 1 0.00 0.00 0.00 0.11 0.06 0.08 0.03 0.14 0.23 14 1 0.00 0.00 0.00 0.22 0.05 0.02 0.20 0.13 0.14 15 6 -0.01 0.00 0.00 0.11 -0.01 0.01 -0.03 -0.16 0.07 16 1 0.00 0.00 0.00 0.03 -0.09 -0.01 -0.08 -0.24 0.01 17 1 0.00 -0.01 -0.01 0.23 -0.08 0.04 -0.01 -0.19 0.18 18 1 0.00 0.01 0.02 0.13 0.11 0.02 -0.04 -0.15 0.05 19 8 0.01 -0.01 -0.03 -0.07 0.05 -0.02 -0.06 0.00 -0.08 20 8 -0.05 -0.01 0.02 -0.10 0.03 -0.02 -0.04 0.07 -0.10 21 8 0.01 0.01 0.00 0.10 -0.21 -0.11 -0.04 -0.06 -0.06 22 8 -0.01 0.00 0.00 -0.37 0.15 0.02 0.11 -0.08 -0.20 23 1 -0.01 -0.01 0.00 -0.07 -0.04 0.49 -0.06 0.07 -0.45 4 5 6 A A A Frequencies -- 115.2776 177.2791 179.0043 Red. masses -- 2.1467 1.4484 1.4698 Frc consts -- 0.0168 0.0268 0.0277 IR Inten -- 9.6497 49.4779 5.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.08 0.03 -0.04 -0.05 -0.03 0.01 2 1 -0.02 -0.02 -0.08 0.12 0.01 -0.02 -0.16 0.01 0.09 3 1 -0.03 -0.06 -0.04 0.13 0.02 -0.03 0.02 0.05 -0.01 4 1 -0.02 -0.02 -0.04 0.07 0.07 -0.09 -0.06 -0.16 -0.03 5 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 6 6 -0.02 -0.03 -0.04 0.01 -0.03 0.04 0.00 -0.01 -0.05 7 1 -0.07 -0.02 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.06 8 6 -0.03 -0.08 -0.06 0.05 0.01 0.02 -0.02 0.02 -0.01 9 1 0.00 -0.20 -0.24 0.10 0.01 0.08 -0.04 0.04 0.01 10 1 -0.18 -0.18 0.08 0.10 0.04 -0.02 -0.05 0.06 -0.04 11 6 0.10 0.17 -0.01 0.02 0.04 -0.08 0.00 -0.02 0.08 12 1 0.16 0.32 0.38 -0.19 0.04 -0.38 -0.11 -0.07 -0.18 13 1 -0.02 -0.05 -0.07 0.24 0.29 -0.07 0.10 0.25 0.20 14 1 0.28 0.42 -0.28 -0.04 -0.19 0.13 0.04 -0.28 0.28 15 6 0.04 0.07 -0.03 -0.06 0.00 -0.01 0.12 0.02 -0.02 16 1 0.00 0.07 -0.01 -0.04 0.03 0.01 -0.14 -0.15 -0.04 17 1 0.12 0.04 -0.08 -0.11 0.03 0.00 0.48 -0.17 0.00 18 1 0.05 0.16 -0.02 -0.07 -0.05 -0.04 0.17 0.41 -0.01 19 8 -0.02 0.01 0.04 -0.05 0.02 -0.01 0.02 -0.02 0.00 20 8 -0.08 -0.02 0.03 -0.02 -0.01 0.02 -0.04 0.01 -0.04 21 8 0.00 0.00 0.02 -0.01 -0.04 0.03 -0.02 0.04 0.00 22 8 0.05 -0.10 0.08 0.00 -0.04 0.05 0.00 -0.02 0.05 23 1 -0.08 0.18 -0.11 -0.26 0.54 -0.34 -0.08 0.17 -0.07 7 8 9 A A A Frequencies -- 196.4195 200.8229 234.4342 Red. masses -- 1.2196 1.2340 1.3330 Frc consts -- 0.0277 0.0293 0.0432 IR Inten -- 3.1113 59.3750 0.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.00 0.00 0.01 0.02 0.05 0.00 2 1 0.16 -0.06 -0.24 0.00 0.01 0.01 0.37 -0.06 -0.31 3 1 -0.36 -0.20 0.05 -0.01 0.01 0.01 -0.34 -0.21 0.04 4 1 0.01 0.23 0.27 0.00 0.00 0.03 0.08 0.44 0.27 5 6 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 -0.05 0.01 0.02 0.00 -0.02 0.01 0.01 7 1 -0.02 0.01 -0.05 0.03 0.02 0.00 0.04 -0.02 0.03 8 6 -0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.02 0.03 0.01 9 1 -0.04 0.00 -0.03 -0.08 0.02 0.00 0.00 0.03 0.03 10 1 -0.06 0.01 -0.02 0.01 -0.03 0.02 0.00 0.03 0.00 11 6 0.01 -0.01 0.06 -0.05 -0.08 0.03 -0.04 0.03 -0.03 12 1 -0.04 -0.03 -0.05 0.12 -0.08 0.29 -0.04 0.04 -0.02 13 1 0.04 0.14 0.15 -0.23 -0.35 -0.03 -0.03 0.00 -0.07 14 1 0.07 -0.15 0.16 -0.08 0.14 -0.15 -0.07 0.07 -0.05 15 6 0.05 0.00 -0.01 0.03 0.00 0.00 0.02 -0.03 0.00 16 1 0.39 0.20 -0.01 0.01 -0.02 0.00 -0.21 -0.20 -0.04 17 1 -0.27 0.19 -0.12 0.06 -0.02 0.01 0.29 -0.18 0.08 18 1 0.04 -0.37 0.11 0.03 0.03 0.01 0.05 0.26 -0.02 19 8 0.01 0.00 -0.01 0.03 0.00 0.00 -0.03 0.00 -0.03 20 8 -0.02 0.01 -0.02 0.04 0.00 0.00 0.07 -0.08 0.03 21 8 0.02 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 22 8 0.00 -0.02 0.04 -0.03 0.04 -0.01 0.01 -0.01 0.01 23 1 -0.05 0.14 -0.03 -0.29 0.63 -0.39 0.03 -0.07 0.03 10 11 12 A A A Frequencies -- 264.2450 281.3982 294.3900 Red. masses -- 2.8553 3.6878 2.4871 Frc consts -- 0.1175 0.1720 0.1270 IR Inten -- 2.2339 9.9437 2.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.07 0.18 0.03 -0.06 -0.06 -0.02 0.01 2 1 -0.18 0.20 0.43 0.27 -0.02 -0.02 -0.18 0.02 0.10 3 1 0.23 0.50 -0.01 0.24 0.03 -0.06 0.01 0.07 -0.01 4 1 -0.04 -0.07 -0.12 0.15 0.13 -0.16 -0.07 -0.16 -0.02 5 6 0.00 0.04 -0.05 0.01 -0.06 -0.02 -0.01 -0.02 -0.02 6 6 -0.03 0.02 -0.08 0.00 -0.04 -0.02 -0.02 -0.03 0.05 7 1 0.03 -0.03 -0.01 -0.05 -0.09 0.00 0.06 -0.07 0.07 8 6 -0.09 -0.01 -0.06 0.11 0.08 -0.02 0.04 0.15 0.12 9 1 -0.12 -0.04 -0.15 0.12 0.15 0.13 0.11 0.20 0.32 10 1 -0.16 -0.05 -0.01 0.16 0.19 -0.13 0.15 0.29 -0.04 11 6 -0.04 0.03 0.02 0.09 -0.09 0.06 -0.09 0.08 -0.05 12 1 -0.09 0.04 -0.03 0.31 -0.18 0.22 -0.02 0.06 0.02 13 1 -0.02 0.14 0.09 -0.12 -0.28 0.10 -0.10 -0.14 -0.21 14 1 0.04 -0.07 0.08 0.06 0.02 -0.03 -0.27 0.27 -0.15 15 6 0.05 -0.05 -0.02 0.09 -0.02 -0.03 0.15 0.04 -0.02 16 1 0.23 0.00 -0.08 0.26 0.08 -0.03 0.35 0.15 -0.03 17 1 -0.12 0.04 -0.01 -0.03 0.06 -0.13 0.08 0.11 -0.20 18 1 0.04 -0.27 0.06 0.09 -0.16 0.07 0.18 -0.05 0.16 19 8 -0.03 0.04 -0.02 -0.10 0.00 -0.02 -0.05 -0.01 -0.07 20 8 0.13 -0.19 0.12 -0.09 -0.08 0.01 0.03 0.01 -0.06 21 8 0.00 0.03 -0.05 -0.22 0.17 0.08 0.03 -0.09 0.01 22 8 -0.01 -0.05 0.03 -0.03 0.00 0.01 -0.02 -0.10 0.05 23 1 0.00 -0.01 0.05 -0.03 -0.19 0.00 0.00 -0.08 0.10 13 14 15 A A A Frequencies -- 324.0200 342.5484 366.9982 Red. masses -- 3.1884 2.9563 4.6745 Frc consts -- 0.1972 0.2044 0.3709 IR Inten -- 3.0131 1.0588 1.4119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.15 0.07 0.12 0.17 0.06 0.09 2 1 -0.06 0.01 -0.05 -0.18 0.08 0.15 0.38 -0.04 0.20 3 1 -0.06 -0.02 -0.02 -0.32 0.16 0.07 0.14 0.15 0.06 4 1 -0.04 -0.02 -0.01 -0.11 0.01 0.31 0.17 0.28 0.07 5 6 0.00 0.03 -0.03 -0.03 0.01 -0.01 0.06 -0.05 0.05 6 6 0.03 0.03 -0.12 0.02 -0.03 0.01 -0.04 0.00 -0.07 7 1 -0.14 -0.07 -0.07 0.07 -0.02 0.04 -0.01 0.04 -0.11 8 6 0.07 0.18 -0.06 0.15 -0.01 -0.04 -0.07 0.09 -0.04 9 1 0.09 0.29 0.16 0.18 0.02 0.06 -0.08 0.12 0.00 10 1 0.14 0.35 -0.22 0.20 0.04 -0.09 -0.10 0.14 -0.08 11 6 0.02 -0.02 0.01 0.17 -0.10 0.00 -0.08 0.05 0.01 12 1 0.21 -0.13 0.09 0.27 -0.15 0.05 -0.03 0.01 0.02 13 1 -0.15 -0.17 0.04 0.07 -0.13 0.07 -0.12 0.02 0.02 14 1 -0.04 0.06 -0.04 0.19 -0.10 0.00 -0.09 0.06 0.01 15 6 -0.09 -0.14 0.00 -0.11 0.14 -0.05 -0.09 0.11 -0.01 16 1 -0.22 -0.30 -0.09 -0.24 0.18 0.08 -0.22 0.21 0.18 17 1 -0.07 -0.20 0.25 -0.04 0.11 -0.13 -0.10 0.13 -0.08 18 1 -0.12 -0.14 -0.11 -0.12 0.29 -0.17 -0.13 0.18 -0.20 19 8 0.01 0.03 0.08 -0.05 0.02 -0.06 0.24 -0.13 0.09 20 8 -0.14 -0.03 0.07 0.09 -0.02 -0.01 0.03 0.08 -0.08 21 8 0.14 0.00 -0.10 -0.03 -0.02 -0.01 -0.11 -0.01 -0.09 22 8 0.02 -0.05 0.12 -0.04 -0.07 0.03 -0.11 -0.21 0.05 23 1 0.04 0.15 0.15 -0.05 -0.02 0.02 -0.07 -0.14 0.11 16 17 18 A A A Frequencies -- 407.4868 501.5694 550.4037 Red. masses -- 3.9351 4.1554 2.9207 Frc consts -- 0.3850 0.6159 0.5213 IR Inten -- 1.5647 1.7895 7.5250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.14 0.11 -0.15 0.08 0.06 -0.13 0.12 2 1 -0.18 0.02 -0.39 0.12 -0.15 0.00 -0.18 -0.02 -0.02 3 1 0.10 -0.34 -0.05 0.31 -0.30 0.14 -0.13 -0.18 0.12 4 1 -0.04 -0.19 -0.23 0.06 -0.11 -0.14 0.12 -0.40 0.37 5 6 0.02 0.13 0.05 -0.04 -0.07 0.17 0.24 0.01 -0.01 6 6 -0.03 0.05 0.03 -0.03 0.06 -0.07 0.10 -0.05 -0.05 7 1 0.12 0.10 0.10 -0.04 0.10 -0.01 0.03 -0.13 -0.02 8 6 0.02 -0.01 -0.04 -0.05 0.07 -0.15 -0.02 -0.02 0.06 9 1 0.00 -0.03 -0.12 -0.08 0.10 -0.13 -0.10 -0.02 -0.04 10 1 0.01 -0.09 0.03 -0.08 0.08 -0.14 -0.10 -0.04 0.11 11 6 0.05 -0.04 0.01 -0.01 0.01 0.01 -0.08 0.04 0.01 12 1 0.08 -0.07 0.00 0.07 -0.05 0.03 -0.16 0.08 -0.03 13 1 0.00 0.00 0.08 -0.13 0.04 0.14 0.03 0.00 -0.11 14 1 0.09 -0.09 0.04 0.07 -0.06 0.03 -0.16 0.09 -0.01 15 6 0.04 -0.07 0.12 -0.03 0.11 0.19 -0.02 0.00 -0.06 16 1 0.07 -0.24 -0.07 -0.02 0.26 0.36 -0.23 0.02 0.09 17 1 0.04 -0.11 0.34 0.00 0.14 -0.05 -0.16 0.04 0.09 18 1 0.04 -0.16 0.19 -0.02 0.22 0.19 -0.11 -0.06 -0.43 19 8 -0.01 0.15 -0.01 -0.21 -0.05 -0.10 -0.05 0.14 -0.06 20 8 0.16 0.14 0.05 0.07 -0.04 -0.04 -0.03 -0.04 0.01 21 8 -0.12 -0.01 -0.08 0.11 0.02 -0.10 -0.04 0.07 -0.02 22 8 -0.12 -0.19 0.02 0.04 0.03 0.04 -0.02 -0.02 -0.01 23 1 -0.10 -0.12 0.05 0.06 0.12 0.06 0.00 -0.03 0.02 19 20 21 A A A Frequencies -- 651.2265 671.7215 761.7751 Red. masses -- 3.9475 3.0493 2.7817 Frc consts -- 0.9864 0.8106 0.9511 IR Inten -- 1.5704 11.6718 0.8946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.06 -0.03 0.05 -0.04 0.05 -0.04 0.05 2 1 -0.22 0.16 -0.28 -0.02 0.05 -0.07 -0.03 0.00 0.00 3 1 0.00 -0.14 0.01 0.02 0.01 -0.02 0.00 -0.08 0.06 4 1 -0.04 -0.10 -0.07 -0.05 0.07 -0.10 0.07 -0.14 0.13 5 6 0.08 0.15 0.04 -0.03 0.03 0.01 0.05 0.03 -0.01 6 6 -0.05 -0.10 -0.03 0.09 0.13 0.06 -0.09 0.16 0.17 7 1 -0.11 -0.08 -0.21 -0.05 -0.07 0.05 0.02 0.08 0.08 8 6 -0.03 -0.02 -0.04 0.09 -0.01 0.17 0.00 0.13 -0.12 9 1 0.07 0.09 0.29 -0.06 -0.17 -0.32 0.04 -0.08 -0.46 10 1 0.05 0.27 -0.30 -0.04 -0.40 0.53 -0.09 -0.23 0.20 11 6 0.00 0.01 0.00 0.03 -0.02 0.01 0.01 0.02 -0.03 12 1 -0.02 0.06 0.08 -0.02 -0.06 -0.15 0.35 -0.28 -0.10 13 1 -0.02 0.04 0.04 0.17 -0.11 -0.18 -0.33 0.01 0.25 14 1 0.11 0.01 -0.04 -0.25 0.04 0.05 -0.03 -0.16 0.14 15 6 -0.02 0.09 0.23 -0.01 0.04 0.10 0.02 -0.01 -0.09 16 1 -0.06 0.03 0.20 0.04 0.05 0.08 0.02 -0.03 -0.12 17 1 -0.08 0.09 0.38 0.03 0.03 0.06 0.02 -0.02 -0.07 18 1 -0.04 0.02 0.14 0.01 0.06 0.19 0.02 -0.03 -0.10 19 8 0.15 0.05 -0.09 0.03 -0.05 -0.04 0.04 0.03 -0.04 20 8 -0.06 -0.19 -0.13 -0.10 -0.13 -0.08 -0.06 -0.07 -0.02 21 8 -0.04 -0.07 0.11 0.02 0.11 -0.13 0.01 -0.11 0.09 22 8 0.01 0.04 -0.01 -0.04 -0.07 0.00 -0.02 -0.01 -0.01 23 1 -0.03 -0.05 -0.07 0.02 0.06 0.10 -0.05 -0.02 -0.06 22 23 24 A A A Frequencies -- 824.2491 861.3623 880.3359 Red. masses -- 1.7561 3.4886 10.6463 Frc consts -- 0.7029 1.5250 4.8612 IR Inten -- 8.9009 3.4793 43.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.01 -0.12 0.10 -0.04 -0.01 -0.03 2 1 0.02 -0.02 0.01 0.26 -0.23 0.20 0.09 -0.08 0.12 3 1 0.05 -0.08 0.06 0.23 -0.12 0.13 -0.04 0.12 -0.07 4 1 0.03 -0.06 0.04 -0.04 0.13 -0.15 -0.04 0.13 -0.05 5 6 0.00 0.03 0.00 -0.19 -0.07 0.00 -0.07 -0.11 -0.02 6 6 -0.07 0.13 0.11 0.02 -0.01 -0.07 0.17 -0.03 -0.02 7 1 -0.02 0.09 0.04 -0.06 0.02 -0.11 -0.08 0.05 -0.07 8 6 -0.03 -0.08 0.02 0.00 -0.01 0.04 -0.02 0.02 -0.09 9 1 -0.09 0.17 0.42 -0.01 -0.02 0.01 -0.10 0.11 -0.04 10 1 0.41 0.07 -0.24 -0.05 0.01 0.04 0.09 0.02 -0.12 11 6 0.00 -0.05 -0.02 0.03 -0.01 0.01 -0.06 0.02 -0.01 12 1 -0.22 0.26 0.24 -0.03 0.01 -0.04 -0.03 0.05 0.09 13 1 0.12 0.16 0.05 0.11 -0.06 -0.10 -0.14 0.13 0.14 14 1 0.44 -0.02 -0.17 -0.07 0.04 -0.01 0.13 -0.03 -0.02 15 6 0.01 -0.01 -0.06 -0.07 -0.05 -0.02 -0.03 -0.02 0.06 16 1 0.03 -0.03 -0.10 0.16 0.10 0.00 0.02 0.08 0.14 17 1 0.03 -0.03 -0.05 0.16 -0.08 -0.48 0.04 -0.02 -0.14 18 1 0.02 -0.01 -0.02 0.04 0.20 0.37 0.00 0.10 0.18 19 8 0.01 0.00 -0.01 0.15 0.26 -0.07 -0.01 0.09 0.05 20 8 -0.03 -0.04 -0.02 -0.02 -0.04 0.02 0.01 -0.02 -0.02 21 8 0.02 0.04 -0.06 -0.04 -0.04 -0.01 0.35 0.25 0.37 22 8 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.30 -0.27 -0.31 23 1 0.02 0.03 0.05 0.01 -0.03 0.01 -0.14 0.09 -0.04 25 26 27 A A A Frequencies -- 937.3247 952.5671 994.1757 Red. masses -- 2.0670 1.4346 2.1266 Frc consts -- 1.0700 0.7670 1.2384 IR Inten -- 5.2581 1.8580 2.6886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.09 0.03 -0.10 -0.05 0.01 0.02 0.08 2 1 -0.10 0.09 -0.06 0.16 -0.19 0.40 -0.05 0.06 -0.16 3 1 -0.18 0.15 -0.14 -0.24 0.38 -0.22 0.20 -0.28 0.20 4 1 -0.01 0.01 0.03 0.11 0.01 0.30 -0.04 -0.03 -0.13 5 6 0.05 -0.13 0.00 -0.01 -0.01 -0.09 -0.05 0.10 0.04 6 6 0.12 0.02 0.06 0.03 0.00 0.01 0.10 -0.08 -0.01 7 1 0.12 -0.11 0.14 0.06 -0.05 0.05 -0.01 -0.11 0.03 8 6 0.04 0.01 -0.07 0.01 0.00 -0.01 0.12 -0.05 -0.05 9 1 -0.10 0.09 -0.09 0.00 0.01 -0.02 0.22 -0.13 -0.05 10 1 0.29 -0.15 -0.02 0.09 -0.05 0.00 0.26 -0.14 -0.02 11 6 -0.11 0.02 -0.01 -0.03 0.01 -0.01 -0.15 0.07 0.02 12 1 -0.10 0.12 0.20 -0.01 0.02 0.05 -0.02 0.02 0.13 13 1 -0.21 0.21 0.23 -0.07 0.06 0.07 -0.35 0.15 0.25 14 1 0.24 -0.07 -0.04 0.07 -0.03 -0.01 -0.01 -0.05 0.08 15 6 -0.01 -0.07 0.07 -0.03 0.09 0.06 -0.05 0.04 -0.08 16 1 -0.03 0.23 0.41 0.06 -0.16 -0.27 0.13 -0.15 -0.41 17 1 0.02 0.00 -0.33 0.03 0.00 0.39 0.09 -0.06 0.05 18 1 0.00 0.17 -0.01 0.00 -0.09 0.30 0.01 -0.03 0.25 19 8 0.02 0.03 -0.04 0.00 0.02 0.00 0.00 -0.04 0.00 20 8 -0.03 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 21 8 -0.05 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 0.02 -0.02 22 8 0.02 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.02 -0.03 0.02 0.00 -0.01 0.00 0.01 0.01 0.02 28 29 30 A A A Frequencies -- 1015.1529 1022.0997 1051.2196 Red. masses -- 1.5283 1.9083 3.9678 Frc consts -- 0.9280 1.1746 2.5834 IR Inten -- 7.4067 5.9415 28.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.01 -0.06 -0.02 0.05 0.03 0.04 -0.01 2 1 -0.27 0.19 -0.14 0.18 -0.11 0.04 -0.15 0.12 -0.10 3 1 -0.18 -0.05 -0.01 0.23 -0.07 0.09 -0.09 -0.07 0.01 4 1 0.15 -0.32 0.28 -0.13 0.24 -0.27 0.04 -0.13 0.07 5 6 0.01 0.03 0.00 -0.01 0.04 0.01 -0.04 -0.04 0.04 6 6 0.04 0.02 -0.02 0.13 0.05 -0.05 0.11 0.00 0.00 7 1 -0.12 0.04 -0.06 0.00 -0.07 0.02 0.21 0.19 0.13 8 6 -0.03 0.03 -0.02 -0.01 0.08 -0.01 0.00 0.08 -0.05 9 1 -0.17 0.12 -0.05 -0.40 0.25 -0.20 -0.41 0.26 -0.27 10 1 -0.11 0.07 -0.03 0.06 -0.09 0.10 -0.06 -0.01 0.04 11 6 0.04 -0.03 0.02 0.01 -0.07 0.00 0.00 -0.06 0.02 12 1 -0.11 0.06 -0.04 -0.22 0.18 0.10 -0.27 0.19 0.07 13 1 0.21 -0.06 -0.15 0.24 0.06 -0.10 0.27 0.02 -0.14 14 1 -0.05 0.08 -0.05 0.18 0.05 -0.15 0.09 0.09 -0.13 15 6 -0.10 -0.01 -0.01 0.05 0.05 -0.02 -0.03 -0.01 -0.04 16 1 0.21 0.02 -0.17 -0.08 -0.09 -0.08 0.05 -0.07 -0.16 17 1 0.17 -0.10 -0.23 -0.09 0.06 0.27 0.05 -0.05 -0.05 18 1 0.03 0.14 0.47 -0.01 -0.12 -0.18 0.01 -0.02 0.11 19 8 0.01 -0.07 -0.06 0.01 -0.05 -0.08 -0.09 0.10 0.27 20 8 -0.02 0.03 0.07 -0.03 0.02 0.06 0.07 -0.09 -0.25 21 8 0.00 -0.02 0.03 -0.04 -0.07 0.07 -0.04 -0.07 0.01 22 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.02 0.03 23 1 -0.01 -0.02 -0.01 -0.04 -0.09 -0.05 -0.01 -0.06 -0.02 31 32 33 A A A Frequencies -- 1081.2585 1141.9090 1161.2429 Red. masses -- 1.9208 1.4409 2.0815 Frc consts -- 1.3231 1.1070 1.6537 IR Inten -- 8.9825 22.9918 15.8107 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.04 0.00 -0.01 -0.07 -0.03 -0.02 2 1 -0.06 0.06 -0.09 -0.09 0.05 -0.01 0.15 -0.12 0.08 3 1 0.05 -0.12 0.08 -0.11 0.02 -0.03 0.08 0.15 -0.05 4 1 0.01 -0.07 -0.01 0.07 -0.11 0.10 -0.10 0.26 -0.15 5 6 -0.01 0.01 -0.03 -0.04 0.00 0.01 0.11 0.04 0.06 6 6 0.01 -0.10 -0.02 -0.01 0.03 -0.11 0.18 0.04 0.04 7 1 0.22 -0.44 0.22 -0.37 0.56 -0.41 -0.18 0.38 -0.15 8 6 -0.13 0.08 0.12 0.03 0.02 0.11 -0.10 -0.07 0.04 9 1 -0.16 0.03 0.00 0.06 -0.06 -0.02 -0.12 0.05 0.23 10 1 -0.03 -0.07 0.21 0.21 -0.19 0.22 -0.15 0.25 -0.20 11 6 0.06 -0.03 -0.15 -0.03 -0.01 -0.05 0.05 0.06 -0.06 12 1 0.29 -0.10 0.07 0.08 0.01 0.12 0.32 -0.19 -0.13 13 1 -0.21 0.15 0.21 -0.12 0.13 0.14 -0.22 -0.05 0.08 14 1 0.45 -0.26 -0.08 0.21 -0.12 -0.03 -0.07 -0.10 0.11 15 6 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.05 -0.02 -0.03 16 1 0.04 0.00 -0.04 -0.05 0.01 0.06 0.12 0.02 -0.09 17 1 0.03 -0.02 -0.01 -0.05 0.03 0.01 0.11 -0.07 -0.13 18 1 0.00 0.02 0.13 -0.01 -0.01 -0.10 0.01 0.06 0.18 19 8 0.01 0.00 0.02 -0.01 0.00 0.01 -0.04 -0.01 0.01 20 8 0.00 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.02 -0.02 21 8 0.01 0.04 -0.02 -0.01 -0.04 0.03 -0.04 -0.02 -0.01 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 0.02 0.04 0.02 -0.04 -0.06 -0.06 -0.01 -0.02 0.00 34 35 36 A A A Frequencies -- 1187.5388 1226.5690 1259.6084 Red. masses -- 2.3583 2.7441 2.7718 Frc consts -- 1.9595 2.4324 2.5911 IR Inten -- 3.9458 26.1559 29.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.02 -0.04 0.01 -0.06 0.06 -0.07 -0.06 2 1 0.25 -0.21 0.19 -0.02 0.00 0.00 -0.05 -0.07 0.34 3 1 0.13 0.21 -0.08 -0.09 0.18 -0.11 -0.16 0.12 -0.13 4 1 -0.06 0.26 -0.04 -0.05 0.14 -0.06 0.16 -0.06 0.38 5 6 0.17 0.18 0.00 0.05 -0.08 0.21 -0.20 0.25 0.09 6 6 -0.12 -0.04 -0.06 -0.05 -0.18 0.15 0.09 -0.09 0.06 7 1 0.00 -0.15 -0.04 -0.31 0.28 -0.25 -0.08 -0.05 0.10 8 6 0.06 0.06 0.01 0.01 0.10 -0.02 -0.01 -0.01 -0.02 9 1 0.09 -0.05 -0.16 0.00 0.01 -0.19 -0.19 0.11 -0.05 10 1 0.08 -0.17 0.19 -0.32 0.06 0.12 -0.09 0.09 -0.07 11 6 -0.03 -0.05 0.01 -0.02 -0.07 -0.02 0.01 0.01 -0.01 12 1 -0.16 0.11 0.12 -0.17 0.13 0.13 0.02 -0.01 -0.02 13 1 0.11 0.07 -0.01 0.08 0.11 0.03 -0.06 0.00 0.03 14 1 0.12 0.02 -0.09 0.17 0.01 -0.14 -0.04 -0.01 0.02 15 6 -0.08 -0.09 0.01 0.00 0.05 -0.07 0.09 -0.09 -0.01 16 1 0.20 0.17 0.12 0.03 -0.16 -0.31 -0.13 0.05 0.25 17 1 0.12 -0.10 -0.41 0.09 -0.03 0.05 -0.20 0.10 -0.24 18 1 0.01 0.26 0.17 -0.01 -0.17 -0.02 0.01 0.10 -0.41 19 8 -0.04 -0.03 0.04 0.04 0.04 -0.06 0.02 -0.03 -0.01 20 8 0.02 0.00 -0.03 0.00 -0.01 0.02 0.00 -0.01 -0.01 21 8 0.01 0.00 0.02 0.02 0.06 -0.06 -0.01 0.02 -0.02 22 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 23 1 -0.03 -0.04 -0.05 0.13 0.18 0.17 0.07 0.10 0.10 37 38 39 A A A Frequencies -- 1296.7759 1318.3464 1380.6441 Red. masses -- 1.8763 1.4701 1.3854 Frc consts -- 1.8590 1.5055 1.5559 IR Inten -- 1.4588 5.5102 36.9838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.01 0.01 0.03 0.00 0.00 0.00 2 1 -0.13 0.04 0.06 0.10 -0.03 -0.05 -0.01 0.00 0.00 3 1 -0.15 0.17 -0.13 0.09 -0.07 0.06 -0.01 0.00 0.00 4 1 0.03 0.12 0.06 -0.03 -0.07 -0.04 0.00 0.01 -0.02 5 6 0.01 -0.03 0.21 0.01 0.01 -0.10 0.00 0.01 -0.01 6 6 -0.04 0.03 -0.11 -0.04 -0.12 0.07 0.07 0.01 -0.01 7 1 0.12 -0.30 0.14 -0.15 0.21 -0.19 0.00 0.04 0.02 8 6 -0.06 -0.02 0.01 -0.03 0.01 -0.04 -0.12 0.07 -0.03 9 1 -0.16 0.09 0.08 -0.45 0.29 -0.05 0.54 -0.34 0.07 10 1 0.58 -0.31 0.03 0.52 -0.32 0.05 0.28 -0.14 0.01 11 6 0.03 0.06 0.03 0.05 0.05 0.03 0.01 -0.03 0.04 12 1 0.12 -0.11 -0.16 0.05 -0.05 -0.16 -0.08 -0.02 -0.10 13 1 0.00 -0.13 -0.08 -0.04 -0.11 -0.02 0.11 -0.04 -0.06 14 1 -0.12 0.02 0.10 -0.19 0.06 0.09 0.06 0.10 -0.10 15 6 -0.01 0.02 -0.04 -0.01 0.00 0.02 0.00 0.00 0.01 16 1 0.04 -0.10 -0.21 0.00 0.06 0.08 0.02 -0.01 -0.01 17 1 0.09 -0.04 -0.06 0.00 -0.01 0.06 -0.01 0.01 -0.03 18 1 -0.03 -0.12 -0.10 0.01 0.03 0.06 -0.01 0.03 -0.04 19 8 0.01 0.02 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 20 8 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 21 8 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.04 -0.02 0.02 22 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.03 23 1 -0.07 -0.09 -0.10 0.10 0.13 0.13 0.29 0.39 0.39 40 41 42 A A A Frequencies -- 1388.4819 1411.2438 1423.9509 Red. masses -- 1.3952 1.3371 1.2395 Frc consts -- 1.5848 1.5690 1.4808 IR Inten -- 44.4512 20.9568 7.1717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.07 0.08 0.00 0.00 0.00 2 1 -0.04 0.02 -0.02 -0.27 0.11 -0.33 0.04 -0.01 0.00 3 1 -0.02 0.03 -0.02 -0.18 0.33 -0.08 0.02 -0.01 0.01 4 1 0.00 0.03 -0.02 -0.04 0.26 -0.28 0.00 -0.04 0.01 5 6 0.02 -0.01 0.02 -0.01 0.02 -0.06 0.00 0.00 -0.02 6 6 -0.06 0.05 -0.06 0.01 -0.01 0.02 0.00 -0.01 0.01 7 1 0.09 -0.09 0.03 0.00 0.02 -0.01 -0.01 0.03 -0.02 8 6 0.09 -0.06 0.04 0.00 0.00 0.00 0.02 -0.01 0.00 9 1 -0.32 0.19 -0.05 -0.03 0.01 -0.03 -0.07 0.04 -0.04 10 1 -0.18 0.12 -0.01 0.00 0.02 -0.02 -0.03 0.04 -0.02 11 6 -0.01 0.02 -0.03 0.02 -0.01 -0.01 -0.11 0.05 0.05 12 1 0.03 0.03 0.07 -0.05 0.06 0.02 0.35 -0.39 -0.15 13 1 -0.12 0.01 0.06 -0.05 0.02 0.06 0.32 -0.12 -0.42 14 1 -0.03 -0.09 0.08 -0.09 0.02 0.01 0.56 -0.10 -0.05 15 6 -0.01 0.01 0.00 -0.01 0.02 0.11 0.00 0.01 0.03 16 1 0.01 -0.01 -0.02 0.08 -0.24 -0.26 0.01 -0.08 -0.08 17 1 0.04 -0.02 -0.01 0.12 0.05 -0.41 0.05 0.01 -0.14 18 1 -0.01 -0.04 0.00 -0.11 -0.11 -0.33 -0.03 -0.05 -0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.04 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.39 0.53 0.53 -0.03 -0.04 -0.04 0.01 0.04 0.01 43 44 45 A A A Frequencies -- 1424.7221 1479.1413 1481.2438 Red. masses -- 1.2393 1.0710 1.0517 Frc consts -- 1.4821 1.3806 1.3595 IR Inten -- 10.8489 5.6359 1.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.05 -0.01 -0.01 0.00 0.03 -0.01 -0.02 2 1 -0.33 0.12 -0.27 -0.04 0.01 -0.04 -0.35 0.10 0.35 3 1 -0.17 0.31 -0.09 0.10 0.03 0.00 -0.05 -0.33 0.08 4 1 -0.02 0.32 -0.22 0.02 0.05 0.09 0.02 0.36 -0.01 5 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.03 6 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.02 8 6 0.00 0.00 -0.01 0.02 0.00 -0.07 0.00 0.00 -0.01 9 1 0.00 0.01 0.01 0.09 0.29 0.59 0.01 0.01 0.02 10 1 -0.01 -0.02 0.01 -0.31 -0.39 0.38 -0.03 -0.01 0.02 11 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.08 -0.04 -0.02 -0.03 -0.10 0.00 -0.01 -0.01 13 1 0.07 -0.03 -0.08 -0.05 0.00 0.04 0.01 0.01 0.00 14 1 0.11 -0.01 -0.02 0.05 0.06 -0.07 0.01 0.02 -0.02 15 6 0.02 -0.04 -0.09 0.01 0.01 0.00 -0.03 0.02 0.00 16 1 -0.07 0.23 0.26 -0.20 -0.09 0.04 0.15 0.26 0.17 17 1 -0.20 -0.01 0.39 0.00 0.04 -0.14 0.42 -0.24 0.12 18 1 0.12 0.19 0.32 0.02 -0.14 0.12 -0.09 -0.29 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1493.5508 1500.4500 1504.9538 Red. masses -- 1.0489 1.0580 1.0574 Frc consts -- 1.3786 1.4034 1.4110 IR Inten -- 0.6333 4.0820 7.4331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.02 0.01 -0.02 0.00 0.00 0.00 2 1 -0.24 0.08 -0.10 -0.26 0.07 0.38 -0.01 0.00 0.00 3 1 0.48 0.03 0.03 -0.10 -0.36 0.08 0.00 0.00 0.00 4 1 0.09 0.30 0.42 0.00 0.28 -0.08 0.00 0.01 0.00 5 6 0.01 -0.01 -0.02 0.04 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 7 1 0.00 0.01 -0.02 0.01 0.01 -0.04 0.00 0.00 0.00 8 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.02 -0.04 9 1 -0.02 -0.10 -0.20 -0.02 0.03 0.03 0.09 0.02 0.11 10 1 0.12 0.12 -0.13 -0.01 -0.02 0.02 0.01 -0.11 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.04 12 1 0.01 0.02 0.04 -0.03 0.02 -0.02 0.19 0.17 0.59 13 1 0.02 0.00 -0.01 -0.03 -0.05 -0.02 0.28 -0.03 -0.29 14 1 -0.03 -0.02 0.03 0.03 -0.03 0.02 -0.23 -0.41 0.40 15 6 0.02 0.02 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 16 1 -0.37 -0.15 0.06 0.03 -0.24 -0.25 0.01 0.01 0.00 17 1 -0.03 0.08 -0.20 -0.42 0.23 -0.07 0.01 0.00 0.01 18 1 0.04 -0.21 0.24 0.06 0.41 0.05 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 49 50 51 A A A Frequencies -- 1507.5983 1518.2677 1779.5935 Red. masses -- 1.0377 1.0524 1.0447 Frc consts -- 1.3897 1.4294 1.9493 IR Inten -- 10.0971 14.5541 15.5133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.02 0.00 0.03 -0.09 0.04 -0.21 -0.01 0.00 0.00 3 1 -0.02 -0.03 0.01 0.43 0.13 0.00 0.01 -0.01 0.01 4 1 0.00 0.02 -0.01 0.07 0.11 0.38 0.00 0.02 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.02 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 7 1 0.01 -0.01 0.01 0.00 0.01 0.00 -0.54 0.20 0.82 8 6 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.05 0.03 0.02 0.00 0.05 0.09 -0.01 0.00 -0.01 10 1 0.04 -0.02 -0.02 -0.06 -0.05 0.06 0.00 0.00 0.00 11 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.39 -0.26 0.15 0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 0.34 0.58 0.16 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 -0.31 0.34 -0.21 0.01 0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 16 1 -0.01 -0.03 -0.02 0.48 0.12 -0.16 0.00 0.00 0.00 17 1 -0.04 0.02 -0.01 -0.04 -0.04 0.25 -0.01 0.00 0.00 18 1 0.01 0.04 0.01 -0.05 0.34 -0.33 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.01 52 53 54 A A A Frequencies -- 3057.8204 3060.1966 3062.0961 Red. masses -- 1.0377 1.0513 1.0441 Frc consts -- 5.7169 5.8007 5.7682 IR Inten -- 22.6812 3.3472 19.7117 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 0.01 -0.01 0.00 2 1 0.00 0.01 0.00 0.02 0.05 0.01 0.05 0.11 0.01 3 1 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.01 -0.03 -0.09 4 1 -0.01 0.00 0.00 -0.06 0.00 0.01 -0.14 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.01 0.04 9 1 0.07 0.09 -0.05 -0.19 -0.28 0.13 0.14 0.20 -0.10 10 1 -0.06 -0.14 -0.16 0.18 0.42 0.50 -0.13 -0.31 -0.37 11 6 0.04 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.30 -0.40 0.20 -0.07 -0.10 0.05 0.03 0.05 -0.02 13 1 -0.27 0.25 -0.34 -0.09 0.09 -0.12 0.05 -0.05 0.07 14 1 0.16 0.39 0.46 0.03 0.06 0.08 -0.01 -0.02 -0.03 15 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.02 0.03 16 1 0.01 -0.02 0.02 -0.12 0.21 -0.18 -0.15 0.27 -0.23 17 1 0.01 0.03 0.00 -0.16 -0.30 -0.05 -0.21 -0.41 -0.07 18 1 -0.03 0.00 0.01 0.35 -0.04 -0.07 0.49 -0.05 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3068.7376 3106.7198 3133.2657 Red. masses -- 1.0362 1.0988 1.1029 Frc consts -- 5.7492 6.2487 6.3792 IR Inten -- 14.9844 0.2261 20.3898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 -0.50 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.14 0.45 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.64 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.01 -0.02 -0.01 9 1 0.01 0.02 -0.01 0.43 0.61 -0.33 0.12 0.17 -0.09 10 1 -0.01 -0.03 -0.04 0.10 0.25 0.32 0.05 0.13 0.16 11 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.05 -0.04 -0.06 12 1 0.00 0.00 0.00 -0.17 -0.23 0.12 0.19 0.26 -0.15 13 1 0.00 0.00 0.00 0.03 -0.01 0.03 0.26 -0.26 0.32 14 1 0.00 0.01 0.01 -0.06 -0.15 -0.18 0.17 0.46 0.54 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.08 -0.07 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.06 -0.11 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 18 1 0.13 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3135.9843 3136.9777 3147.1214 Red. masses -- 1.1016 1.1024 1.1022 Frc consts -- 6.3827 6.3916 6.4320 IR Inten -- 25.0770 5.6920 14.4100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.07 -0.04 0.02 2 1 0.00 -0.01 0.00 -0.06 -0.16 -0.02 0.23 0.60 0.07 3 1 0.00 0.00 0.01 0.00 0.02 0.05 0.01 -0.07 -0.20 4 1 -0.01 0.00 0.00 -0.17 0.00 0.04 0.66 -0.01 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.19 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.05 0.06 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.39 0.50 -0.25 -0.01 -0.02 0.01 0.00 0.00 0.00 13 1 -0.38 0.33 -0.45 0.02 -0.01 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 -0.03 0.00 -0.02 0.00 0.00 16 1 0.01 -0.02 0.01 0.03 -0.09 0.07 0.04 -0.07 0.06 17 1 0.00 0.01 0.00 0.28 0.57 0.10 0.06 0.12 0.02 18 1 0.03 0.00 -0.01 0.68 -0.08 -0.14 0.20 -0.02 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3151.8439 3162.0905 3843.1771 Red. masses -- 1.1025 1.1025 1.0683 Frc consts -- 6.4530 6.4951 9.2966 IR Inten -- 14.1934 7.4688 74.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.06 -0.07 0.00 0.00 0.00 2 1 -0.01 -0.04 0.00 0.19 0.45 0.04 0.00 0.00 0.00 3 1 -0.01 0.02 0.05 -0.09 0.24 0.80 0.00 0.00 0.00 4 1 -0.05 0.00 0.01 -0.20 -0.01 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.02 0.01 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 0.00 0.00 0.00 12 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.34 -0.58 0.52 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 -0.21 -0.39 -0.08 0.01 0.02 0.01 0.00 0.00 0.00 18 1 0.24 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.83 0.00 0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1093.751441651.526951989.79637 X 0.99271 -0.12051 -0.00275 Y 0.12046 0.99260 -0.01557 Z 0.00461 0.01512 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07919 0.05244 0.04353 Rotational constants (GHZ): 1.65005 1.09277 0.90700 1 imaginary frequencies ignored. Zero-point vibrational energy 491948.8 (Joules/Mol) 117.57859 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.21 120.51 165.86 255.06 257.55 (Kelvin) 282.60 288.94 337.30 380.19 404.87 423.56 466.19 492.85 528.03 586.28 721.65 791.91 936.97 966.46 1096.02 1185.91 1239.31 1266.61 1348.60 1370.53 1430.40 1460.58 1470.57 1512.47 1555.69 1642.95 1670.77 1708.60 1764.76 1812.29 1865.77 1896.80 1986.44 1997.71 2030.46 2048.75 2049.85 2128.15 2131.18 2148.88 2158.81 2165.29 2169.10 2184.45 2560.43 4399.52 4402.93 4405.67 4415.22 4469.87 4508.06 4511.98 4513.41 4528.00 4534.79 4549.54 5529.47 Zero-point correction= 0.187373 (Hartree/Particle) Thermal correction to Energy= 0.199428 Thermal correction to Enthalpy= 0.200372 Thermal correction to Gibbs Free Energy= 0.149651 Sum of electronic and zero-point Energies= -536.941723 Sum of electronic and thermal Energies= -536.929669 Sum of electronic and thermal Enthalpies= -536.928724 Sum of electronic and thermal Free Energies= -536.979445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.143 44.001 106.751 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.665 Vibrational 123.365 38.039 34.800 Vibration 1 0.598 1.968 4.124 Vibration 2 0.601 1.960 3.801 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.870 2.357 Vibration 5 0.629 1.868 2.339 Vibration 6 0.636 1.845 2.166 Vibration 7 0.638 1.839 2.126 Vibration 8 0.654 1.788 1.845 Vibration 9 0.671 1.738 1.634 Vibration 10 0.681 1.708 1.525 Vibration 11 0.689 1.684 1.449 Vibration 12 0.709 1.627 1.290 Vibration 13 0.722 1.590 1.200 Vibration 14 0.740 1.540 1.092 Vibration 15 0.772 1.454 0.936 Vibration 16 0.857 1.247 0.654 Vibration 17 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.146330D-68 -68.834666 -158.497675 Total V=0 0.224357D+18 17.350940 39.952016 Vib (Bot) 0.150682D-82 -82.821939 -190.704562 Vib (Bot) 1 0.290288D+01 0.462829 1.065702 Vib (Bot) 2 0.245736D+01 0.390469 0.899087 Vib (Bot) 3 0.177465D+01 0.249112 0.573600 Vib (Bot) 4 0.113402D+01 0.054621 0.125769 Vib (Bot) 5 0.112243D+01 0.050159 0.115495 Vib (Bot) 6 0.101653D+01 0.007120 0.016394 Vib (Bot) 7 0.992578D+00 -0.003235 -0.007449 Vib (Bot) 8 0.838501D+00 -0.076497 -0.176140 Vib (Bot) 9 0.733499D+00 -0.134600 -0.309929 Vib (Bot) 10 0.682733D+00 -0.165749 -0.381652 Vib (Bot) 11 0.648028D+00 -0.188406 -0.433822 Vib (Bot) 12 0.578757D+00 -0.237504 -0.546873 Vib (Bot) 13 0.541194D+00 -0.266647 -0.613977 Vib (Bot) 14 0.497090D+00 -0.303565 -0.698984 Vib (Bot) 15 0.434994D+00 -0.361517 -0.832423 Vib (Bot) 16 0.327221D+00 -0.485159 -1.117119 Vib (Bot) 17 0.285012D+00 -0.545137 -1.255224 Vib (V=0) 0.231029D+04 3.363667 7.745129 Vib (V=0) 1 0.344562D+01 0.537268 1.237105 Vib (V=0) 2 0.300771D+01 0.478236 1.101179 Vib (V=0) 3 0.234374D+01 0.369909 0.851747 Vib (V=0) 4 0.173935D+01 0.240388 0.553514 Vib (V=0) 5 0.172876D+01 0.237734 0.547403 Vib (V=0) 6 0.163284D+01 0.212944 0.490322 Vib (V=0) 7 0.161140D+01 0.207204 0.477104 Vib (V=0) 8 0.147626D+01 0.169163 0.389512 Vib (V=0) 9 0.138771D+01 0.142297 0.327652 Vib (V=0) 10 0.134624D+01 0.129123 0.297316 Vib (V=0) 11 0.131850D+01 0.120080 0.276494 Vib (V=0) 12 0.126483D+01 0.102031 0.234935 Vib (V=0) 13 0.123681D+01 0.092304 0.212537 Vib (V=0) 14 0.120505D+01 0.081006 0.186523 Vib (V=0) 15 0.116274D+01 0.065481 0.150776 Vib (V=0) 16 0.109756D+01 0.040427 0.093086 Vib (V=0) 17 0.107553D+01 0.031622 0.072811 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.678661D+06 5.831653 13.427877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000398 0.000000596 0.000000290 2 1 0.000000731 0.000000573 0.000000176 3 1 0.000000198 0.000000640 0.000000164 4 1 0.000000337 0.000001106 0.000000198 5 6 -0.000000823 -0.000000149 -0.000000235 6 6 0.000002942 0.000002305 0.000001003 7 1 -0.000001876 -0.000000928 -0.000001591 8 6 0.000000072 -0.000000659 0.000000070 9 1 -0.000000432 -0.000000366 -0.000000087 10 1 0.000000091 -0.000000786 -0.000000433 11 6 -0.000001260 -0.000000390 0.000000503 12 1 -0.000000675 -0.000001082 -0.000000701 13 1 -0.000000821 -0.000001274 -0.000000082 14 1 -0.000000774 -0.000000674 -0.000000264 15 6 0.000000441 0.000000456 -0.000000251 16 1 -0.000000091 0.000000264 0.000000101 17 1 0.000000687 0.000000258 0.000000086 18 1 0.000000368 0.000000919 0.000000080 19 8 0.000000051 0.000000121 -0.000001823 20 8 -0.000000589 0.000001424 0.000002129 21 8 -0.000002418 -0.000003369 -0.000000033 22 8 0.000003693 0.000001640 -0.000000290 23 1 -0.000000250 -0.000000625 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003172 RMS 0.000000537 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 --- -0.11968 0.00164 0.00170 0.00254 0.00275 Eigenvalues --- 0.00348 0.00560 0.00893 0.01639 0.02689 Eigenvalues --- 0.03491 0.03545 0.03783 0.03817 0.04340 Eigenvalues --- 0.04409 0.04491 0.04503 0.04611 0.04642 Eigenvalues --- 0.05925 0.06531 0.07176 0.07647 0.10134 Eigenvalues --- 0.10532 0.12205 0.12266 0.12510 0.12621 Eigenvalues --- 0.13455 0.14254 0.14702 0.15134 0.15377 Eigenvalues --- 0.15942 0.16166 0.17077 0.18711 0.20303 Eigenvalues --- 0.22607 0.23619 0.26694 0.27428 0.28591 Eigenvalues --- 0.28969 0.29144 0.30236 0.31759 0.33295 Eigenvalues --- 0.33697 0.34025 0.34176 0.34186 0.34364 Eigenvalues --- 0.34483 0.34595 0.34729 0.34904 0.35013 Eigenvalues --- 0.35203 0.47635 0.52962 Eigenvectors required to have negative eigenvalues: R11 R8 R21 D43 A13 1 -0.74565 0.56492 0.19507 0.11432 -0.08605 A39 D34 D36 D35 R10 1 0.07953 -0.06732 -0.06159 -0.06124 -0.05810 Angle between quadratic step and forces= 79.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 R2 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R3 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R4 2.87143 0.00000 0.00000 0.00000 0.00000 2.87143 R5 2.96634 0.00000 0.00000 0.00000 0.00000 2.96635 R6 2.86731 0.00000 0.00000 0.00000 0.00000 2.86731 R7 2.70236 0.00000 0.00000 0.00000 0.00000 2.70236 R8 2.51435 0.00000 0.00000 0.00000 0.00000 2.51436 R9 2.83943 0.00000 0.00000 0.00000 0.00000 2.83943 R10 2.58624 0.00000 0.00000 -0.00001 -0.00001 2.58623 R11 2.36504 0.00000 0.00000 0.00001 0.00001 2.36505 R12 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R13 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R14 2.88115 0.00000 0.00000 0.00000 0.00000 2.88114 R15 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R16 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R17 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R18 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R20 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R21 2.61799 0.00000 0.00000 -0.00001 -0.00001 2.61797 R22 2.73764 0.00000 0.00000 0.00001 0.00001 2.73765 R23 1.81858 0.00000 0.00000 0.00000 0.00000 1.81858 A1 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A2 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A3 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A4 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A5 1.94130 0.00000 0.00000 0.00000 0.00000 1.94130 A6 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A7 1.94156 0.00000 0.00000 0.00000 0.00000 1.94156 A8 1.95333 0.00000 0.00000 0.00000 0.00000 1.95333 A9 1.95304 0.00000 0.00000 0.00000 0.00000 1.95305 A10 1.99183 0.00000 0.00000 0.00000 0.00000 1.99182 A11 1.74549 0.00000 0.00000 0.00000 0.00000 1.74549 A12 1.86740 0.00000 0.00000 0.00000 0.00000 1.86740 A13 1.50352 0.00000 0.00000 0.00000 0.00000 1.50352 A14 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 A15 2.00954 0.00000 0.00000 0.00000 0.00000 2.00954 A16 1.87129 0.00000 0.00000 0.00001 0.00001 1.87129 A17 1.87685 0.00000 0.00000 -0.00001 -0.00001 1.87684 A18 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 A19 2.33903 0.00000 0.00000 0.00000 0.00000 2.33902 A20 1.86329 0.00000 0.00000 0.00001 0.00001 1.86329 A21 1.91304 0.00000 0.00000 0.00000 0.00000 1.91304 A22 1.97442 0.00000 0.00000 -0.00001 -0.00001 1.97442 A23 1.86767 0.00000 0.00000 0.00000 0.00000 1.86767 A24 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A25 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A26 1.95171 0.00000 0.00000 0.00000 0.00000 1.95171 A27 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A28 1.93280 0.00000 0.00000 0.00000 0.00000 1.93279 A29 1.87966 0.00000 0.00000 0.00001 0.00001 1.87967 A30 1.88518 0.00000 0.00000 -0.00001 -0.00001 1.88517 A31 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A32 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A33 1.91132 0.00000 0.00000 0.00000 0.00000 1.91132 A34 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A35 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A36 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A37 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038 A38 1.83694 0.00000 0.00000 0.00000 0.00000 1.83694 A39 1.62850 0.00000 0.00000 0.00000 0.00000 1.62850 A40 1.93270 0.00000 0.00000 0.00001 0.00001 1.93270 A41 1.74996 0.00000 0.00000 0.00000 0.00000 1.74996 D1 -1.19027 0.00000 0.00000 0.00000 0.00000 -1.19027 D2 1.06088 0.00000 0.00000 0.00000 0.00000 1.06087 D3 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D4 0.91360 0.00000 0.00000 0.00000 0.00000 0.91359 D5 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11845 D6 -1.02254 0.00000 0.00000 0.00000 0.00000 -1.02254 D7 3.00688 0.00000 0.00000 0.00000 0.00000 3.00688 D8 -1.02516 0.00000 0.00000 0.00000 0.00000 -1.02516 D9 1.07075 0.00000 0.00000 0.00000 0.00000 1.07075 D10 -1.44838 0.00000 0.00000 0.00001 0.00001 -1.44837 D11 2.95988 0.00000 0.00000 0.00000 0.00000 2.95988 D12 0.42917 0.00000 0.00000 -0.00001 -0.00001 0.42916 D13 2.60431 0.00000 0.00000 0.00001 0.00001 2.60431 D14 0.72938 0.00000 0.00000 0.00000 0.00000 0.72938 D15 -1.80133 0.00000 0.00000 -0.00001 -0.00001 -1.80134 D16 0.61738 0.00000 0.00000 0.00001 0.00001 0.61738 D17 -1.25755 0.00000 0.00000 0.00000 0.00000 -1.25755 D18 2.49493 0.00000 0.00000 -0.00001 -0.00001 2.49492 D19 3.03337 0.00000 0.00000 -0.00003 -0.00003 3.03334 D20 -1.14705 0.00000 0.00000 -0.00003 -0.00003 -1.14707 D21 0.92912 0.00000 0.00000 -0.00003 -0.00003 0.92909 D22 -1.02536 0.00000 0.00000 -0.00003 -0.00003 -1.02538 D23 1.07741 0.00000 0.00000 -0.00003 -0.00003 1.07738 D24 -3.12960 0.00000 0.00000 -0.00003 -0.00003 -3.12963 D25 0.88810 0.00000 0.00000 -0.00003 -0.00003 0.88807 D26 2.99087 0.00000 0.00000 -0.00003 -0.00003 2.99084 D27 -1.21615 0.00000 0.00000 -0.00003 -0.00003 -1.21618 D28 1.23050 0.00000 0.00000 -0.00001 -0.00001 1.23049 D29 -0.82676 0.00000 0.00000 0.00000 0.00000 -0.82676 D30 -2.90724 0.00000 0.00000 0.00000 0.00000 -2.90724 D31 -0.35423 0.00000 0.00000 -0.00001 -0.00001 -0.35424 D32 1.69970 0.00000 0.00000 -0.00001 -0.00001 1.69968 D33 -2.36424 0.00000 0.00000 -0.00001 -0.00001 -2.36425 D34 0.69679 0.00000 0.00000 -0.00003 -0.00003 0.69676 D35 -1.32026 0.00000 0.00000 -0.00003 -0.00003 -1.32030 D36 2.80681 0.00000 0.00000 -0.00003 -0.00003 2.80678 D37 -0.95642 0.00000 0.00000 -0.00003 -0.00003 -0.95645 D38 -2.97347 0.00000 0.00000 -0.00003 -0.00003 -2.97351 D39 1.15360 0.00000 0.00000 -0.00003 -0.00003 1.15357 D40 -3.06983 0.00000 0.00000 -0.00002 -0.00002 -3.06985 D41 1.19630 0.00000 0.00000 -0.00003 -0.00003 1.19628 D42 -0.95981 0.00000 0.00000 -0.00002 -0.00002 -0.95983 D43 1.76871 0.00000 0.00000 -0.00002 -0.00002 1.76868 D44 -2.87322 0.00000 0.00000 -0.00003 -0.00003 -2.87325 D45 -0.76271 0.00000 0.00000 -0.00003 -0.00003 -0.76274 D46 -0.11750 0.00000 0.00000 0.00001 0.00001 -0.11748 D47 1.09783 0.00000 0.00000 -0.00006 -0.00006 1.09777 D48 -3.09330 0.00000 0.00000 -0.00006 -0.00006 -3.09336 D49 -1.00564 0.00000 0.00000 -0.00005 -0.00005 -1.00570 D50 -3.10580 0.00000 0.00000 -0.00006 -0.00006 -3.10586 D51 -1.01375 0.00000 0.00000 -0.00005 -0.00005 -1.01380 D52 1.07391 0.00000 0.00000 -0.00005 -0.00005 1.07386 D53 -1.05172 0.00000 0.00000 -0.00006 -0.00006 -1.05177 D54 1.04034 0.00000 0.00000 -0.00005 -0.00005 1.04029 D55 3.12800 0.00000 0.00000 -0.00005 -0.00005 3.12795 D56 0.58550 0.00000 0.00000 0.00000 0.00000 0.58549 D57 2.23360 0.00000 0.00000 -0.00008 -0.00008 2.23352 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.314677D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5697 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,19) 1.43 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3305 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5026 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3686 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2515 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0903 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0922 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,16) 1.088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3854 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4487 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5539 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9299 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8324 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2284 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.9008 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2431 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.9174 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.9012 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.1232 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.0092 -DE/DX = 0.0 ! ! A12 A(15,5,19) 106.9942 -DE/DX = 0.0 ! ! A13 A(5,6,7) 86.1455 -DE/DX = 0.0 ! ! A14 A(5,6,8) 117.557 -DE/DX = 0.0 ! ! A15 A(5,6,21) 115.1381 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2169 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.5359 -DE/DX = 0.0 ! ! A18 A(8,6,21) 117.4453 -DE/DX = 0.0 ! ! A19 A(6,7,20) 134.0164 -DE/DX = 0.0 ! ! A20 A(6,8,9) 106.7584 -DE/DX = 0.0 ! ! A21 A(6,8,10) 109.609 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.1262 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.0095 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.8101 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.2914 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.8247 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.3687 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.7411 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6965 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.0127 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.0574 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.4448 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.5107 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.0495 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.8387 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.6194 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3111 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.2488 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.3062 -DE/DX = 0.0 ! ! A40 A(6,21,22) 110.7353 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.2652 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.1976 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.7837 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.1299 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.3452 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.6735 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.5871 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 172.2814 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.7372 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.3492 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -82.986 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 169.5886 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 24.5897 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 149.2157 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 41.7903 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -103.2086 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 35.3731 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -72.0524 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 142.9487 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.7992 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.7209 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.2346 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.7485 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 61.7313 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.3131 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 50.8843 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 171.3642 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.6803 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 70.5024 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -47.3696 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -166.5726 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -20.2958 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 97.3855 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -135.4608 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 39.9232 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -75.6455 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 160.8182 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -54.7988 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -170.3675 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 66.0962 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -175.8883 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 68.543 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -54.9933 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) 101.3395 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -164.6235 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) -43.7001 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -6.732 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 62.901 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -177.2332 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.6191 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -177.9491 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -58.0834 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 61.5307 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -60.2589 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 59.6069 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 179.221 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 33.5465 -DE/DX = 0.0 ! ! 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THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 5 days 0 hours 12 minutes 46.7 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 10:56:23 2017.