Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182266/Gau-30209.inp" -scrdir="/scratch/8182266/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30214. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts51.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.18043 1.00136 -0.8885 1 2.44477 0.69117 -1.90567 1 1.65016 1.95756 -0.94816 1 3.1047 1.14449 -0.31943 6 1.30478 -0.0673 -0.23326 6 -0.03082 -0.27731 -1.03363 1 0.06139 -1.18938 -1.63413 1 -0.17908 0.56558 -1.71623 6 -1.2855 -0.39931 -0.16699 1 -0.71402 -0.56128 1.0324 6 -2.22755 -1.55874 -0.40872 1 -1.6926 -2.50499 -0.27843 1 -3.06727 -1.53279 0.29235 1 -2.63037 -1.52609 -1.43091 6 2.07205 -1.37882 -0.04272 1 1.45322 -2.14051 0.43855 1 2.40225 -1.75986 -1.01613 1 2.9548 -1.21084 0.5831 8 0.97386 0.51271 1.06082 8 0.21029 -0.42346 1.82138 1 -0.66441 1.77192 0.77496 8 -2.06957 0.75149 -0.05439 8 -1.26505 1.95623 0.01853 Add virtual bond connecting atoms C9 and H10 Dist= 2.53D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5291 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5712 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5314 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4562 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5298 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3384 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3971 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.223 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0992 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.093 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4275 calculate D2E/DX2 analytically ! ! R22 R(21,23) 0.9833 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4505 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2663 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4121 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7599 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8437 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8742 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6152 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2187 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.404 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.4486 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0137 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.2259 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.1452 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5934 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.2597 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7888 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0921 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2443 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.673 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 99.621 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.7618 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 116.1213 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.4348 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 105.4915 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.1333 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 152.5161 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 109.8166 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.9291 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.7275 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.6163 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.3865 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.2935 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.5883 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.7625 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.0989 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.6187 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.1591 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.5403 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.5 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 97.7265 calculate D2E/DX2 analytically ! ! A40 A(9,22,23) 112.1434 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.8138 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.8003 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.9362 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -176.7646 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.7661 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.4974 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.1982 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.6152 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -54.6482 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 63.6509 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 101.9712 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -15.714 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -136.7505 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -23.4258 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -141.111 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 97.8525 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -145.0427 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 97.2721 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -23.7644 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 179.1853 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -60.3499 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 59.073 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.5195 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 64.9452 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.6319 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 64.9885 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.5468 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.1238 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -176.7165 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 65.2148 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -57.5463 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -12.6495 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -129.9669 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 99.9847 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 108.8195 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -8.498 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -138.5463 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -134.5517 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 108.1309 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -21.9175 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 25.2206 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) 150.0362 calculate D2E/DX2 analytically ! ! D42 D(22,9,10,20) -95.4681 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 58.775 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) 178.8481 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -60.8845 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) -53.802 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) 66.2711 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) -173.4615 calculate D2E/DX2 analytically ! ! D49 D(22,9,11,12) -167.2163 calculate D2E/DX2 analytically ! ! D50 D(22,9,11,13) -47.1432 calculate D2E/DX2 analytically ! ! D51 D(22,9,11,14) 73.1242 calculate D2E/DX2 analytically ! ! D52 D(6,9,22,23) -37.6318 calculate D2E/DX2 analytically ! ! D53 D(10,9,22,23) 71.5805 calculate D2E/DX2 analytically ! ! D54 D(11,9,22,23) -173.0262 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 11.7799 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -58.2666 calculate D2E/DX2 analytically ! ! D57 D(9,22,23,21) -54.9406 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180427 1.001361 -0.888497 2 1 0 2.444770 0.691170 -1.905670 3 1 0 1.650158 1.957555 -0.948160 4 1 0 3.104699 1.144490 -0.319428 5 6 0 1.304775 -0.067301 -0.233261 6 6 0 -0.030823 -0.277311 -1.033634 7 1 0 0.061394 -1.189383 -1.634127 8 1 0 -0.179078 0.565581 -1.716233 9 6 0 -1.285495 -0.399312 -0.166988 10 1 0 -0.714021 -0.561282 1.032396 11 6 0 -2.227550 -1.558737 -0.408723 12 1 0 -1.692599 -2.504991 -0.278427 13 1 0 -3.067275 -1.532794 0.292351 14 1 0 -2.630371 -1.526088 -1.430910 15 6 0 2.072049 -1.378816 -0.042719 16 1 0 1.453221 -2.140513 0.438545 17 1 0 2.402248 -1.759863 -1.016132 18 1 0 2.954800 -1.210842 0.583102 19 8 0 0.973858 0.512705 1.060822 20 8 0 0.210286 -0.423459 1.821379 21 1 0 -0.664412 1.771922 0.774959 22 8 0 -2.069571 0.751487 -0.054392 23 8 0 -1.265051 1.956233 0.018525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095781 0.000000 3 H 1.095012 1.775377 0.000000 4 H 1.094808 1.776842 1.781030 0.000000 5 C 1.529097 2.161439 2.174951 2.171541 0.000000 6 C 2.558455 2.797671 2.797790 3.516121 1.571153 7 H 3.137774 3.048064 3.591370 4.054270 2.183458 8 H 2.538172 2.633674 2.423558 3.615161 2.191247 9 C 3.807240 4.257587 3.844881 4.656218 2.612302 10 H 3.809135 4.492085 3.982020 4.395419 2.433401 11 C 5.120014 5.397546 5.262311 5.978987 3.838292 12 H 5.259945 5.475508 5.615771 6.027807 3.863758 13 H 5.945984 6.337188 5.997964 6.755397 4.640987 14 H 5.461317 5.558659 5.540013 6.423271 4.364378 15 C 2.528306 2.809688 3.482698 2.740439 1.531368 16 H 3.487297 3.807485 4.330808 3.754084 2.184392 17 H 2.773058 2.607805 3.793344 3.068241 2.163816 18 H 2.767508 3.173605 3.753078 2.526780 2.167191 19 O 2.344022 3.315947 2.565342 2.616243 1.456216 20 O 3.640741 4.486225 3.925915 3.926722 2.355058 21 H 3.384370 4.245092 2.891511 3.974613 2.876968 22 O 4.338277 4.879564 4.011210 5.195937 3.476869 23 O 3.688602 4.366427 3.071307 4.457337 3.280563 6 7 8 9 10 6 C 0.000000 7 H 1.095888 0.000000 8 H 1.094709 1.773264 0.000000 9 C 1.529759 2.142620 2.134324 0.000000 10 H 2.194511 2.847126 3.018434 1.338409 0.000000 11 C 2.618812 2.622461 3.227777 1.513331 2.315709 12 H 2.879999 2.577836 3.713010 2.147565 2.540448 13 H 3.543235 3.690233 4.096251 2.161137 2.651284 14 H 2.911172 2.720343 3.235016 2.162363 3.266669 15 C 2.572411 2.571225 3.413049 3.499710 3.096194 16 H 2.800218 2.671666 3.824972 3.301366 2.746556 17 H 2.849228 2.487361 3.544161 4.021392 3.917167 18 H 3.521258 3.645321 4.273618 4.381931 3.752871 19 O 2.453621 3.315486 3.007340 2.728364 2.000798 20 O 2.868901 3.542503 3.693847 2.488282 1.223042 21 H 2.805673 3.885848 2.810133 2.446889 2.347888 22 O 2.484720 3.286876 2.523934 1.397065 2.177610 23 O 2.760267 3.792837 2.474396 2.362927 2.769377 11 12 13 14 15 11 C 0.000000 12 H 1.094781 0.000000 13 H 1.094219 1.777833 0.000000 14 H 1.099180 1.779293 1.777796 0.000000 15 C 4.318898 3.936547 5.152536 4.905254 0.000000 16 H 3.821571 3.247010 4.563505 4.533002 1.093044 17 H 4.673802 4.226961 5.628443 5.055091 1.096249 18 H 5.287863 4.900548 6.037680 5.945566 1.095042 19 O 4.086496 4.243827 4.594058 4.832791 2.449832 20 O 3.493602 3.516096 3.782983 4.456737 2.802451 21 H 3.864944 4.523138 4.114342 4.428061 4.252525 22 O 2.342572 3.285871 2.516661 2.719678 4.657397 23 O 3.669327 4.491492 3.936534 4.011424 4.718320 16 17 18 19 20 16 H 0.000000 17 H 1.778098 0.000000 18 H 1.771983 1.778844 0.000000 19 O 2.767053 3.393906 2.668888 0.000000 20 O 2.530888 3.826505 3.112179 1.427548 0.000000 21 H 4.461467 5.008584 4.693867 2.085971 2.584529 22 O 4.584399 5.218140 5.431523 3.250104 3.177540 23 O 4.934445 5.322496 5.306247 2.860572 3.330141 21 22 23 21 H 0.000000 22 O 1.924469 0.000000 23 O 0.983326 1.450511 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180427 1.001362 -0.888497 2 1 0 2.444770 0.691171 -1.905670 3 1 0 1.650157 1.957555 -0.948160 4 1 0 3.104699 1.144491 -0.319428 5 6 0 1.304775 -0.067301 -0.233261 6 6 0 -0.030823 -0.277311 -1.033634 7 1 0 0.061394 -1.189383 -1.634127 8 1 0 -0.179078 0.565581 -1.716233 9 6 0 -1.285495 -0.399312 -0.166988 10 1 0 -0.714021 -0.561282 1.032396 11 6 0 -2.227550 -1.558737 -0.408723 12 1 0 -1.692599 -2.504991 -0.278427 13 1 0 -3.067275 -1.532795 0.292351 14 1 0 -2.630371 -1.526089 -1.430910 15 6 0 2.072049 -1.378815 -0.042719 16 1 0 1.453221 -2.140513 0.438545 17 1 0 2.402248 -1.759862 -1.016132 18 1 0 2.954800 -1.210841 0.583102 19 8 0 0.973858 0.512705 1.060822 20 8 0 0.210286 -0.423459 1.821379 21 1 0 -0.664412 1.771922 0.774959 22 8 0 -2.069571 0.751487 -0.054392 23 8 0 -1.265052 1.956233 0.018525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7636550 1.0395156 0.9205949 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 621.0218336992 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 = 621.0057299098 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.145529067 A.U. after 19 cycles NFock= 19 Conv=0.44D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13855283D+03 **** Warning!!: The largest beta MO coefficient is 0.13854734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.78D-01 8.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D-02 2.14D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.49D-04 4.04D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.20D-06 3.41D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 9.25D-08 3.24D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-09 2.99D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.54D-11 3.05D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-13 2.77D-08. 24 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.38D-14 5.33D-09. 20 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.45D-14 6.49D-09. 9 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.61D-15 1.98D-09. 9 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.97D-14 7.43D-09. 9 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.02D-14 5.38D-09. 9 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.05D-14 4.79D-09. 9 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-14 6.27D-09. 9 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 6.16D-15 4.37D-09. 9 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 8.15D-15 4.26D-09. 9 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.16D-14 4.84D-09. 6 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 2.28D-15 2.81D-09. 6 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-14 6.20D-09. 6 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-14 5.02D-09. 6 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 2.15D-14 6.26D-09. 6 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-14 5.11D-09. 6 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 3.57D-15 2.17D-09. 6 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-14 4.37D-09. 6 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-14 6.35D-09. 6 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 1.71D-14 6.30D-09. 6 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-14 4.72D-09. 6 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 1.92D-14 6.58D-09. 6 vectors produced by pass 29 Test12= 8.08D-14 1.39D-09 XBig12= 1.86D-14 6.70D-09. 6 vectors produced by pass 30 Test12= 8.08D-14 1.39D-09 XBig12= 2.17D-14 6.16D-09. 6 vectors produced by pass 31 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-14 4.87D-09. 6 vectors produced by pass 32 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D-14 5.07D-09. 6 vectors produced by pass 33 Test12= 8.08D-14 1.39D-09 XBig12= 1.64D-14 4.97D-09. 6 vectors produced by pass 34 Test12= 8.08D-14 1.39D-09 XBig12= 1.57D-14 5.04D-09. 6 vectors produced by pass 35 Test12= 8.08D-14 1.39D-09 XBig12= 8.09D-15 3.68D-09. 6 vectors produced by pass 36 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-14 4.90D-09. 6 vectors produced by pass 37 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D-14 5.47D-09. 6 vectors produced by pass 38 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D-14 4.49D-09. 6 vectors produced by pass 39 Test12= 8.08D-14 1.39D-09 XBig12= 1.45D-14 4.80D-09. 4 vectors produced by pass 40 Test12= 8.08D-14 1.39D-09 XBig12= 2.34D-15 2.28D-09. 4 vectors produced by pass 41 Test12= 8.08D-14 1.39D-09 XBig12= 4.46D-15 2.90D-09. 4 vectors produced by pass 42 Test12= 8.08D-14 1.39D-09 XBig12= 2.01D-14 5.89D-09. 4 vectors produced by pass 43 Test12= 8.08D-14 1.39D-09 XBig12= 1.14D-14 4.12D-09. 4 vectors produced by pass 44 Test12= 8.08D-14 1.39D-09 XBig12= 1.96D-14 5.33D-09. 4 vectors produced by pass 45 Test12= 8.08D-14 1.39D-09 XBig12= 5.73D-15 3.19D-09. 4 vectors produced by pass 46 Test12= 8.08D-14 1.39D-09 XBig12= 2.22D-14 6.45D-09. 4 vectors produced by pass 47 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-14 4.67D-09. 4 vectors produced by pass 48 Test12= 8.08D-14 1.39D-09 XBig12= 9.99D-15 4.14D-09. 4 vectors produced by pass 49 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-14 4.82D-09. 4 vectors produced by pass 50 Test12= 8.08D-14 1.39D-09 XBig12= 8.01D-15 3.53D-09. 4 vectors produced by pass 51 Test12= 8.08D-14 1.39D-09 XBig12= 7.30D-15 3.24D-09. 4 vectors produced by pass 52 Test12= 8.08D-14 1.39D-09 XBig12= 8.59D-15 4.22D-09. 4 vectors produced by pass 53 Test12= 8.08D-14 1.39D-09 XBig12= 2.34D-14 5.64D-09. 4 vectors produced by pass 54 Test12= 8.08D-14 1.39D-09 XBig12= 1.48D-14 4.99D-09. 4 vectors produced by pass 55 Test12= 8.08D-14 1.39D-09 XBig12= 2.08D-14 5.37D-09. 4 vectors produced by pass 56 Test12= 8.08D-14 1.39D-09 XBig12= 9.12D-15 3.28D-09. 4 vectors produced by pass 57 Test12= 8.08D-14 1.39D-09 XBig12= 1.97D-14 4.89D-09. 4 vectors produced by pass 58 Test12= 8.08D-14 1.39D-09 XBig12= 1.74D-14 5.22D-09. 4 vectors produced by pass 59 Test12= 8.08D-14 1.39D-09 XBig12= 1.25D-14 4.48D-09. 4 vectors produced by pass 60 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-14 5.99D-09. 4 vectors produced by pass 61 Test12= 8.08D-14 1.39D-09 XBig12= 2.19D-14 5.66D-09. 4 vectors produced by pass 62 Test12= 8.08D-14 1.39D-09 XBig12= 2.41D-14 5.85D-09. 4 vectors produced by pass 63 Test12= 8.08D-14 1.39D-09 XBig12= 2.47D-14 6.49D-09. 4 vectors produced by pass 64 Test12= 8.08D-14 1.39D-09 XBig12= 1.05D-14 4.18D-09. 4 vectors produced by pass 65 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-14 3.73D-09. 4 vectors produced by pass 66 Test12= 8.08D-14 1.39D-09 XBig12= 2.50D-14 6.76D-09. 4 vectors produced by pass 67 Test12= 8.08D-14 1.39D-09 XBig12= 9.29D-15 3.24D-09. 4 vectors produced by pass 68 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-14 4.60D-09. 4 vectors produced by pass 69 Test12= 8.08D-14 1.39D-09 XBig12= 1.62D-14 4.43D-09. 4 vectors produced by pass 70 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-14 5.48D-09. 4 vectors produced by pass 71 Test12= 8.08D-14 1.39D-09 XBig12= 7.07D-15 2.89D-09. 4 vectors produced by pass 72 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-14 4.98D-09. 4 vectors produced by pass 73 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-14 3.74D-09. 4 vectors produced by pass 74 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-14 5.27D-09. 4 vectors produced by pass 75 Test12= 8.08D-14 1.39D-09 XBig12= 1.12D-14 3.98D-09. 4 vectors produced by pass 76 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-14 4.46D-09. 4 vectors produced by pass 77 Test12= 8.08D-14 1.39D-09 XBig12= 1.39D-14 4.68D-09. 4 vectors produced by pass 78 Test12= 8.08D-14 1.39D-09 XBig12= 2.58D-14 5.84D-09. 4 vectors produced by pass 79 Test12= 8.08D-14 1.39D-09 XBig12= 1.82D-14 6.68D-09. 4 vectors produced by pass 80 Test12= 8.08D-14 1.39D-09 XBig12= 4.60D-15 2.50D-09. 4 vectors produced by pass 81 Test12= 8.08D-14 1.39D-09 XBig12= 1.74D-14 4.65D-09. 4 vectors produced by pass 82 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-14 4.52D-09. 4 vectors produced by pass 83 Test12= 8.08D-14 1.39D-09 XBig12= 1.00D-14 3.83D-09. 4 vectors produced by pass 84 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-14 7.36D-09. 4 vectors produced by pass 85 Test12= 8.08D-14 1.39D-09 XBig12= 1.60D-14 4.94D-09. 4 vectors produced by pass 86 Test12= 8.08D-14 1.39D-09 XBig12= 2.10D-14 4.71D-09. 4 vectors produced by pass 87 Test12= 8.08D-14 1.39D-09 XBig12= 1.94D-14 5.59D-09. 4 vectors produced by pass 88 Test12= 8.08D-14 1.39D-09 XBig12= 4.19D-15 2.19D-09. 4 vectors produced by pass 89 Test12= 8.08D-14 1.39D-09 XBig12= 2.01D-14 5.24D-09. 3 vectors produced by pass 90 Test12= 8.08D-14 1.39D-09 XBig12= 5.29D-15 2.47D-09. 3 vectors produced by pass 91 Test12= 8.08D-14 1.39D-09 XBig12= 1.17D-14 4.41D-09. 3 vectors produced by pass 92 Test12= 8.08D-14 1.39D-09 XBig12= 9.36D-15 3.50D-09. 3 vectors produced by pass 93 Test12= 8.08D-14 1.39D-09 XBig12= 6.19D-15 3.65D-09. 3 vectors produced by pass 94 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-14 8.12D-09. 3 vectors produced by pass 95 Test12= 8.08D-14 1.39D-09 XBig12= 8.26D-15 3.53D-09. 3 vectors produced by pass 96 Test12= 8.08D-14 1.39D-09 XBig12= 6.72D-15 3.39D-09. 3 vectors produced by pass 97 Test12= 8.08D-14 1.39D-09 XBig12= 9.39D-15 3.47D-09. 3 vectors produced by pass 98 Test12= 8.08D-14 1.39D-09 XBig12= 7.12D-15 3.31D-09. 3 vectors produced by pass 99 Test12= 8.08D-14 1.39D-09 XBig12= 1.77D-14 5.52D-09. 3 vectors produced by pass100 Test12= 8.08D-14 1.39D-09 XBig12= 8.54D-15 3.35D-09. 3 vectors produced by pass101 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-14 6.47D-09. 3 vectors produced by pass102 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-14 5.27D-09. 3 vectors produced by pass103 Test12= 8.08D-14 1.39D-09 XBig12= 2.15D-14 6.47D-09. 3 vectors produced by pass104 Test12= 8.08D-14 1.39D-09 XBig12= 6.84D-15 3.75D-09. 3 vectors produced by pass105 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-14 5.30D-09. 3 vectors produced by pass106 Test12= 8.08D-14 1.39D-09 XBig12= 1.05D-14 3.70D-09. 3 vectors produced by pass107 Test12= 8.08D-14 1.39D-09 XBig12= 3.41D-15 2.09D-09. 3 vectors produced by pass108 Test12= 8.08D-14 1.39D-09 XBig12= 1.35D-14 5.24D-09. 3 vectors produced by pass109 Test12= 8.08D-14 1.39D-09 XBig12= 1.12D-14 4.14D-09. 3 vectors produced by pass110 Test12= 8.08D-14 1.39D-09 XBig12= 3.87D-15 2.53D-09. 3 vectors produced by pass111 Test12= 8.08D-14 1.39D-09 XBig12= 7.10D-15 3.56D-09. 3 vectors produced by pass112 Test12= 8.08D-14 1.39D-09 XBig12= 1.77D-14 5.94D-09. 3 vectors produced by pass113 Test12= 8.08D-14 1.39D-09 XBig12= 6.79D-15 3.06D-09. 3 vectors produced by pass114 Test12= 8.08D-14 1.39D-09 XBig12= 1.60D-14 4.96D-09. 2 vectors produced by pass115 Test12= 8.08D-14 1.39D-09 XBig12= 1.98D-15 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 1042 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 -- -19.34548 -19.32078 -19.31869 -19.30527 -10.37819 Alpha occ. eigenvalues -- -10.36994 -10.31155 -10.30559 -10.29103 -10.28606 Alpha occ. eigenvalues -- -1.24726 -1.22345 -1.04195 -0.99693 -0.90777 Alpha occ. eigenvalues -- -0.86474 -0.81350 -0.80188 -0.71603 -0.68310 Alpha occ. eigenvalues -- -0.63780 -0.60560 -0.58570 -0.56757 -0.55670 Alpha occ. eigenvalues -- -0.55238 -0.52831 -0.51959 -0.50700 -0.49517 Alpha occ. eigenvalues -- -0.48820 -0.47586 -0.47102 -0.46110 -0.45883 Alpha occ. eigenvalues -- -0.44414 -0.42680 -0.40975 -0.38391 -0.35327 Alpha occ. eigenvalues -- -0.29889 Alpha virt. eigenvalues -- 0.02579 0.03137 0.03735 0.04068 0.05242 Alpha virt. eigenvalues -- 0.05291 0.05454 0.05866 0.06318 0.07385 Alpha virt. eigenvalues -- 0.07709 0.07834 0.08217 0.08514 0.09640 Alpha virt. eigenvalues -- 0.10627 0.10989 0.11274 0.11641 0.11889 Alpha virt. eigenvalues -- 0.12331 0.12877 0.13085 0.13493 0.13898 Alpha virt. eigenvalues -- 0.13962 0.14073 0.14660 0.14952 0.15425 Alpha virt. eigenvalues -- 0.16147 0.17055 0.17141 0.17343 0.17758 Alpha virt. eigenvalues -- 0.18667 0.19012 0.19362 0.19903 0.20168 Alpha virt. eigenvalues -- 0.21119 0.21360 0.22315 0.22399 0.22626 Alpha virt. eigenvalues -- 0.23069 0.23643 0.24504 0.24767 0.25489 Alpha virt. eigenvalues -- 0.25602 0.25957 0.26310 0.26516 0.27990 Alpha virt. eigenvalues -- 0.28196 0.28297 0.28992 0.29380 0.29549 Alpha virt. eigenvalues -- 0.30589 0.30857 0.31206 0.31637 0.31863 Alpha virt. eigenvalues -- 0.32421 0.32919 0.33093 0.34299 0.34409 Alpha virt. eigenvalues -- 0.34489 0.35257 0.35688 0.35849 0.36296 Alpha virt. eigenvalues -- 0.37132 0.37312 0.37468 0.38162 0.38804 Alpha virt. eigenvalues -- 0.39091 0.39403 0.40113 0.40505 0.40815 Alpha virt. eigenvalues -- 0.41190 0.41254 0.41436 0.41994 0.42260 Alpha virt. eigenvalues -- 0.42650 0.43368 0.43984 0.44516 0.44970 Alpha virt. eigenvalues -- 0.45699 0.46090 0.46551 0.46787 0.47283 Alpha virt. eigenvalues -- 0.47626 0.47691 0.47983 0.48430 0.49175 Alpha virt. eigenvalues -- 0.49436 0.49893 0.50112 0.50797 0.51684 Alpha virt. eigenvalues -- 0.51825 0.52473 0.53044 0.53282 0.53832 Alpha virt. eigenvalues -- 0.54122 0.54700 0.55048 0.55610 0.56396 Alpha virt. eigenvalues -- 0.56640 0.57196 0.57623 0.57795 0.59181 Alpha virt. eigenvalues -- 0.59495 0.59860 0.60272 0.61278 0.61790 Alpha virt. eigenvalues -- 0.61972 0.62805 0.63315 0.63858 0.64245 Alpha virt. eigenvalues -- 0.64338 0.65043 0.66141 0.66949 0.67593 Alpha virt. eigenvalues -- 0.68458 0.68602 0.69278 0.69908 0.70360 Alpha virt. eigenvalues -- 0.71294 0.71805 0.72526 0.73881 0.74467 Alpha virt. eigenvalues -- 0.74704 0.75929 0.76403 0.76714 0.77619 Alpha virt. eigenvalues -- 0.78777 0.79693 0.79953 0.80499 0.80788 Alpha virt. eigenvalues -- 0.81621 0.82170 0.82865 0.83069 0.83680 Alpha virt. eigenvalues -- 0.83996 0.84580 0.85182 0.86001 0.86615 Alpha virt. eigenvalues -- 0.86724 0.87435 0.88347 0.88768 0.89537 Alpha virt. eigenvalues -- 0.89709 0.90397 0.90682 0.91014 0.91136 Alpha virt. eigenvalues -- 0.91948 0.92653 0.93570 0.93614 0.94673 Alpha virt. eigenvalues -- 0.95015 0.95342 0.95611 0.96693 0.97193 Alpha virt. eigenvalues -- 0.97357 0.98582 0.98741 0.99076 0.99508 Alpha virt. eigenvalues -- 1.00584 1.00928 1.01461 1.02478 1.03182 Alpha virt. eigenvalues -- 1.03307 1.04237 1.04772 1.05164 1.05764 Alpha virt. eigenvalues -- 1.06360 1.06532 1.06969 1.08410 1.08739 Alpha virt. eigenvalues -- 1.09813 1.10222 1.10703 1.11269 1.12678 Alpha virt. eigenvalues -- 1.13205 1.13741 1.14049 1.15072 1.16042 Alpha virt. eigenvalues -- 1.16305 1.16579 1.17135 1.17553 1.18293 Alpha virt. eigenvalues -- 1.19239 1.19367 1.20245 1.20516 1.21129 Alpha virt. eigenvalues -- 1.22077 1.23586 1.24041 1.24601 1.25154 Alpha virt. eigenvalues -- 1.25939 1.26079 1.27180 1.28065 1.28696 Alpha virt. eigenvalues -- 1.29705 1.29942 1.30547 1.31318 1.32416 Alpha virt. eigenvalues -- 1.33265 1.33771 1.34645 1.34932 1.35678 Alpha virt. eigenvalues -- 1.37098 1.37610 1.38134 1.38506 1.39296 Alpha virt. eigenvalues -- 1.40486 1.40760 1.41137 1.42065 1.42893 Alpha virt. eigenvalues -- 1.44023 1.44466 1.44785 1.45679 1.46361 Alpha virt. eigenvalues -- 1.47059 1.47693 1.47931 1.48838 1.50007 Alpha virt. eigenvalues -- 1.51238 1.51588 1.52004 1.53300 1.53693 Alpha virt. eigenvalues -- 1.54442 1.55434 1.55796 1.56787 1.56900 Alpha virt. eigenvalues -- 1.57449 1.57841 1.58176 1.58571 1.59192 Alpha virt. eigenvalues -- 1.60879 1.61300 1.61560 1.61989 1.62756 Alpha virt. eigenvalues -- 1.63076 1.63486 1.63735 1.64290 1.64901 Alpha virt. eigenvalues -- 1.65677 1.66528 1.66614 1.67381 1.68034 Alpha virt. eigenvalues -- 1.68938 1.69448 1.70090 1.70612 1.72058 Alpha virt. eigenvalues -- 1.72327 1.72868 1.74069 1.74262 1.74439 Alpha virt. eigenvalues -- 1.75391 1.75798 1.76747 1.77316 1.77860 Alpha virt. eigenvalues -- 1.79577 1.80280 1.81247 1.81767 1.82240 Alpha virt. eigenvalues -- 1.83565 1.84174 1.84729 1.85123 1.86185 Alpha virt. eigenvalues -- 1.87268 1.87892 1.88255 1.89449 1.90171 Alpha virt. eigenvalues -- 1.90520 1.91942 1.92791 1.93954 1.95356 Alpha virt. eigenvalues -- 1.95854 1.97189 1.98108 1.98444 1.99282 Alpha virt. eigenvalues -- 2.00717 2.01239 2.01947 2.02593 2.02923 Alpha virt. eigenvalues -- 2.04376 2.04938 2.05408 2.06592 2.07566 Alpha virt. eigenvalues -- 2.08435 2.08974 2.09918 2.10758 2.11472 Alpha virt. eigenvalues -- 2.13108 2.13447 2.15065 2.16000 2.16312 Alpha virt. eigenvalues -- 2.16741 2.17657 2.18269 2.19535 2.20621 Alpha virt. eigenvalues -- 2.21635 2.22462 2.23381 2.23695 2.25159 Alpha virt. eigenvalues -- 2.25895 2.26813 2.28070 2.29052 2.30038 Alpha virt. eigenvalues -- 2.31867 2.32713 2.34593 2.36235 2.36539 Alpha virt. eigenvalues -- 2.36925 2.38880 2.39688 2.39803 2.41764 Alpha virt. eigenvalues -- 2.42801 2.43552 2.44602 2.45870 2.48506 Alpha virt. eigenvalues -- 2.49423 2.51576 2.52303 2.55233 2.55873 Alpha virt. eigenvalues -- 2.56187 2.57932 2.59262 2.60349 2.61060 Alpha virt. eigenvalues -- 2.62950 2.63477 2.66413 2.66925 2.68663 Alpha virt. eigenvalues -- 2.69503 2.72001 2.74002 2.76092 2.76905 Alpha virt. eigenvalues -- 2.78088 2.79585 2.81085 2.81805 2.83142 Alpha virt. eigenvalues -- 2.87372 2.88844 2.89497 2.92058 2.92912 Alpha virt. eigenvalues -- 2.94190 2.94450 2.98514 3.00016 3.00849 Alpha virt. eigenvalues -- 3.01823 3.04167 3.05526 3.07364 3.07904 Alpha virt. eigenvalues -- 3.10220 3.10741 3.14633 3.15813 3.17328 Alpha virt. eigenvalues -- 3.20019 3.20728 3.21719 3.23156 3.24938 Alpha virt. eigenvalues -- 3.27247 3.27752 3.29169 3.30891 3.32327 Alpha virt. eigenvalues -- 3.33233 3.34860 3.37032 3.38090 3.38599 Alpha virt. eigenvalues -- 3.40185 3.41923 3.42269 3.43327 3.44998 Alpha virt. eigenvalues -- 3.45260 3.47630 3.48091 3.48614 3.50483 Alpha virt. eigenvalues -- 3.51729 3.52246 3.52759 3.54378 3.54991 Alpha virt. eigenvalues -- 3.55731 3.56806 3.57261 3.57793 3.58581 Alpha virt. eigenvalues -- 3.59066 3.60803 3.61876 3.63887 3.65088 Alpha virt. eigenvalues -- 3.65851 3.66402 3.67231 3.69052 3.69604 Alpha virt. eigenvalues -- 3.70057 3.71030 3.72273 3.73766 3.75244 Alpha virt. eigenvalues -- 3.75830 3.76347 3.77629 3.79600 3.80234 Alpha virt. eigenvalues -- 3.80859 3.81929 3.84078 3.84829 3.85270 Alpha virt. eigenvalues -- 3.86715 3.87303 3.88921 3.90824 3.91891 Alpha virt. eigenvalues -- 3.93044 3.93218 3.93875 3.95990 3.96802 Alpha virt. eigenvalues -- 3.97704 3.98235 3.99532 3.99799 4.00784 Alpha virt. eigenvalues -- 4.02478 4.03868 4.04730 4.05341 4.06744 Alpha virt. eigenvalues -- 4.07843 4.10593 4.11262 4.12136 4.12730 Alpha virt. eigenvalues -- 4.12765 4.14647 4.15654 4.16903 4.18855 Alpha virt. eigenvalues -- 4.19906 4.21528 4.22677 4.23395 4.24162 Alpha virt. eigenvalues -- 4.25828 4.28562 4.28856 4.30375 4.31431 Alpha virt. eigenvalues -- 4.32663 4.34175 4.35378 4.37933 4.38753 Alpha virt. eigenvalues -- 4.40174 4.41437 4.42146 4.44291 4.46174 Alpha virt. eigenvalues -- 4.47299 4.48778 4.49501 4.51527 4.53320 Alpha virt. eigenvalues -- 4.54746 4.55182 4.55428 4.55983 4.57763 Alpha virt. eigenvalues -- 4.59746 4.60434 4.61208 4.62419 4.63306 Alpha virt. eigenvalues -- 4.64193 4.64677 4.65507 4.68260 4.69077 Alpha virt. eigenvalues -- 4.70473 4.71238 4.72737 4.73544 4.74951 Alpha virt. eigenvalues -- 4.75965 4.78566 4.80984 4.81570 4.82712 Alpha virt. eigenvalues -- 4.83853 4.87099 4.87596 4.88504 4.90668 Alpha virt. eigenvalues -- 4.92363 4.93097 4.95263 4.96729 4.97497 Alpha virt. eigenvalues -- 4.99191 4.99511 5.02032 5.02726 5.03479 Alpha virt. eigenvalues -- 5.04709 5.07281 5.07710 5.09449 5.09995 Alpha virt. eigenvalues -- 5.12068 5.12305 5.13181 5.14161 5.15590 Alpha virt. eigenvalues -- 5.16911 5.17533 5.20215 5.22416 5.22902 Alpha virt. eigenvalues -- 5.24341 5.26047 5.26932 5.29734 5.30568 Alpha virt. eigenvalues -- 5.32042 5.33742 5.34804 5.36907 5.37485 Alpha virt. eigenvalues -- 5.38580 5.39978 5.42774 5.43620 5.45039 Alpha virt. eigenvalues -- 5.47064 5.49530 5.50150 5.51714 5.53564 Alpha virt. eigenvalues -- 5.53908 5.57884 5.61138 5.65895 5.66292 Alpha virt. eigenvalues -- 5.69509 5.70949 5.74682 5.78759 5.81139 Alpha virt. eigenvalues -- 5.82797 5.83142 5.85451 5.87801 5.89486 Alpha virt. eigenvalues -- 5.90849 5.93312 5.94478 5.96794 6.01779 Alpha virt. eigenvalues -- 6.04979 6.06784 6.09404 6.13213 6.13735 Alpha virt. eigenvalues -- 6.17023 6.31348 6.34871 6.35527 6.39572 Alpha virt. eigenvalues -- 6.41979 6.46326 6.50090 6.51072 6.54401 Alpha virt. eigenvalues -- 6.55469 6.57188 6.59214 6.59917 6.62809 Alpha virt. eigenvalues -- 6.66187 6.67056 6.67818 6.70630 6.71236 Alpha virt. eigenvalues -- 6.74024 6.77392 6.78018 6.79770 6.82564 Alpha virt. eigenvalues -- 6.84853 6.88574 6.93149 6.94321 6.97294 Alpha virt. eigenvalues -- 6.97629 7.01467 7.02552 7.04343 7.06986 Alpha virt. eigenvalues -- 7.09251 7.12110 7.14457 7.16083 7.18187 Alpha virt. eigenvalues -- 7.19785 7.23044 7.28926 7.36442 7.41389 Alpha virt. eigenvalues -- 7.43976 7.45237 7.55568 7.60346 7.64710 Alpha virt. eigenvalues -- 7.69969 7.79802 7.87506 7.96656 8.04105 Alpha virt. eigenvalues -- 8.13689 8.42520 8.47939 14.57412 15.29444 Alpha virt. eigenvalues -- 15.56146 16.01659 17.37276 17.59183 18.00492 Alpha virt. eigenvalues -- 18.76866 19.01217 19.55414 Beta occ. eigenvalues -- -19.34208 -19.31975 -19.31860 -19.29494 -10.37118 Beta occ. eigenvalues -- -10.36969 -10.31126 -10.30566 -10.29107 -10.28604 Beta occ. eigenvalues -- -1.24150 -1.21261 -1.03648 -0.98153 -0.89996 Beta occ. eigenvalues -- -0.85874 -0.81147 -0.80160 -0.70361 -0.67477 Beta occ. eigenvalues -- -0.62814 -0.59327 -0.58125 -0.56243 -0.55370 Beta occ. eigenvalues -- -0.54760 -0.52114 -0.50744 -0.50392 -0.49011 Beta occ. eigenvalues -- -0.48477 -0.46882 -0.46528 -0.45583 -0.44863 Beta occ. eigenvalues -- -0.43548 -0.42283 -0.39702 -0.36984 -0.33808 Beta virt. eigenvalues -- -0.04307 0.02785 0.03228 0.03947 0.04151 Beta virt. eigenvalues -- 0.05380 0.05506 0.05544 0.05979 0.06494 Beta virt. eigenvalues -- 0.07553 0.07917 0.07951 0.08383 0.08627 Beta virt. eigenvalues -- 0.09851 0.10820 0.11172 0.11458 0.11765 Beta virt. eigenvalues -- 0.12039 0.12497 0.13069 0.13250 0.13625 Beta virt. eigenvalues -- 0.14028 0.14147 0.14243 0.14755 0.15088 Beta virt. eigenvalues -- 0.15556 0.16295 0.17139 0.17263 0.17464 Beta virt. eigenvalues -- 0.17814 0.18895 0.19260 0.19621 0.20120 Beta virt. eigenvalues -- 0.20389 0.21370 0.21614 0.22448 0.22640 Beta virt. eigenvalues -- 0.22759 0.23228 0.23755 0.24663 0.24940 Beta virt. eigenvalues -- 0.25628 0.25767 0.26180 0.26454 0.26701 Beta virt. eigenvalues -- 0.28089 0.28318 0.28495 0.29195 0.29501 Beta virt. eigenvalues -- 0.29681 0.30874 0.31104 0.31444 0.31793 Beta virt. eigenvalues -- 0.31988 0.32533 0.33038 0.33263 0.34451 Beta virt. eigenvalues -- 0.34518 0.34762 0.35377 0.35949 0.36037 Beta virt. eigenvalues -- 0.36446 0.37234 0.37456 0.37613 0.38346 Beta virt. eigenvalues -- 0.38851 0.39372 0.39684 0.40187 0.40661 Beta virt. eigenvalues -- 0.40965 0.41372 0.41490 0.41776 0.42216 Beta virt. eigenvalues -- 0.42339 0.42815 0.43492 0.44070 0.44717 Beta virt. eigenvalues -- 0.45134 0.45891 0.46179 0.46606 0.46953 Beta virt. eigenvalues -- 0.47383 0.47803 0.47958 0.48146 0.48535 Beta virt. eigenvalues -- 0.49336 0.49518 0.49987 0.50367 0.50903 Beta virt. eigenvalues -- 0.51739 0.52222 0.52646 0.53137 0.53352 Beta virt. eigenvalues -- 0.53911 0.54272 0.54856 0.55092 0.55781 Beta virt. eigenvalues -- 0.56535 0.56787 0.57284 0.57712 0.57921 Beta virt. eigenvalues -- 0.59353 0.59617 0.59990 0.60338 0.61396 Beta virt. eigenvalues -- 0.61882 0.62056 0.62954 0.63502 0.64003 Beta virt. eigenvalues -- 0.64413 0.64421 0.65211 0.66199 0.67061 Beta virt. eigenvalues -- 0.67656 0.68555 0.68772 0.69385 0.70011 Beta virt. eigenvalues -- 0.70429 0.71409 0.71911 0.72636 0.73985 Beta virt. eigenvalues -- 0.74507 0.74793 0.76080 0.76527 0.76790 Beta virt. eigenvalues -- 0.77695 0.78809 0.79774 0.80035 0.80581 Beta virt. eigenvalues -- 0.80890 0.81697 0.82235 0.82927 0.83132 Beta virt. eigenvalues -- 0.83789 0.84113 0.84655 0.85361 0.86075 Beta virt. eigenvalues -- 0.86687 0.86793 0.87505 0.88401 0.88848 Beta virt. eigenvalues -- 0.89615 0.89783 0.90506 0.90741 0.91122 Beta virt. eigenvalues -- 0.91230 0.92018 0.92749 0.93655 0.93778 Beta virt. eigenvalues -- 0.94773 0.95103 0.95457 0.95688 0.96830 Beta virt. eigenvalues -- 0.97247 0.97479 0.98646 0.98857 0.99132 Beta virt. eigenvalues -- 0.99741 1.00715 1.01134 1.01588 1.02599 Beta virt. eigenvalues -- 1.03241 1.03407 1.04304 1.04831 1.05335 Beta virt. eigenvalues -- 1.05926 1.06476 1.06594 1.07106 1.08501 Beta virt. eigenvalues -- 1.08782 1.09954 1.10300 1.10788 1.11335 Beta virt. eigenvalues -- 1.12737 1.13265 1.13904 1.14144 1.15184 Beta virt. eigenvalues -- 1.16168 1.16379 1.16611 1.17200 1.17677 Beta virt. eigenvalues -- 1.18366 1.19277 1.19436 1.20322 1.20605 Beta virt. eigenvalues -- 1.21209 1.22147 1.23683 1.24075 1.24691 Beta virt. eigenvalues -- 1.25281 1.25997 1.26148 1.27329 1.28130 Beta virt. eigenvalues -- 1.28779 1.29752 1.30040 1.30602 1.31353 Beta virt. eigenvalues -- 1.32479 1.33337 1.33840 1.34738 1.35077 Beta virt. eigenvalues -- 1.35787 1.37134 1.37755 1.38184 1.38570 Beta virt. eigenvalues -- 1.39355 1.40630 1.40855 1.41195 1.42154 Beta virt. eigenvalues -- 1.42969 1.44171 1.44622 1.44863 1.45798 Beta virt. eigenvalues -- 1.46458 1.47205 1.47776 1.48056 1.48954 Beta virt. eigenvalues -- 1.50117 1.51343 1.51657 1.52160 1.53397 Beta virt. eigenvalues -- 1.53804 1.54561 1.55514 1.55859 1.56921 Beta virt. eigenvalues -- 1.57030 1.57550 1.57933 1.58280 1.58710 Beta virt. eigenvalues -- 1.59270 1.60953 1.61394 1.61649 1.62125 Beta virt. eigenvalues -- 1.62862 1.63157 1.63579 1.63812 1.64415 Beta virt. eigenvalues -- 1.64983 1.65799 1.66592 1.66773 1.67609 Beta virt. eigenvalues -- 1.68114 1.69010 1.69541 1.70302 1.70833 Beta virt. eigenvalues -- 1.72182 1.72534 1.73077 1.74153 1.74424 Beta virt. eigenvalues -- 1.74570 1.75478 1.75956 1.76880 1.77428 Beta virt. eigenvalues -- 1.78065 1.79660 1.80396 1.81379 1.81897 Beta virt. eigenvalues -- 1.82516 1.83890 1.84347 1.84831 1.85180 Beta virt. eigenvalues -- 1.86263 1.87396 1.88041 1.88377 1.89566 Beta virt. eigenvalues -- 1.90298 1.90644 1.92029 1.92930 1.94068 Beta virt. eigenvalues -- 1.95517 1.95997 1.97315 1.98298 1.98547 Beta virt. eigenvalues -- 1.99503 2.00853 2.01390 2.02076 2.02725 Beta virt. eigenvalues -- 2.03130 2.04455 2.05060 2.05546 2.06718 Beta virt. eigenvalues -- 2.07703 2.08674 2.09127 2.10081 2.10892 Beta virt. eigenvalues -- 2.11570 2.13231 2.13540 2.15189 2.16228 Beta virt. eigenvalues -- 2.16423 2.16938 2.17724 2.18602 2.19630 Beta virt. eigenvalues -- 2.20779 2.21741 2.22588 2.23496 2.23830 Beta virt. eigenvalues -- 2.25408 2.26088 2.27020 2.28218 2.29157 Beta virt. eigenvalues -- 2.30207 2.32017 2.32939 2.34870 2.36456 Beta virt. eigenvalues -- 2.36776 2.37106 2.39122 2.39864 2.40038 Beta virt. eigenvalues -- 2.41931 2.43067 2.43872 2.44704 2.46143 Beta virt. eigenvalues -- 2.48742 2.49577 2.51876 2.52541 2.55534 Beta virt. eigenvalues -- 2.56092 2.56407 2.58305 2.59520 2.60633 Beta virt. eigenvalues -- 2.61345 2.63119 2.63753 2.66686 2.67165 Beta virt. eigenvalues -- 2.68969 2.69805 2.72230 2.74277 2.76375 Beta virt. eigenvalues -- 2.77151 2.78393 2.79840 2.81393 2.82062 Beta virt. eigenvalues -- 2.83454 2.87549 2.89119 2.89739 2.92442 Beta virt. eigenvalues -- 2.93111 2.94484 2.94908 2.98849 3.00237 Beta virt. eigenvalues -- 3.01047 3.02115 3.04405 3.05951 3.07528 Beta virt. eigenvalues -- 3.08071 3.10451 3.10985 3.14836 3.16204 Beta virt. eigenvalues -- 3.17570 3.20281 3.21017 3.22053 3.23379 Beta virt. eigenvalues -- 3.25167 3.27621 3.27963 3.29312 3.31094 Beta virt. eigenvalues -- 3.32630 3.33394 3.35268 3.37243 3.38432 Beta virt. eigenvalues -- 3.38817 3.40440 3.42035 3.42442 3.43573 Beta virt. eigenvalues -- 3.45304 3.45671 3.47841 3.48352 3.48766 Beta virt. eigenvalues -- 3.50601 3.51907 3.52343 3.52982 3.54472 Beta virt. eigenvalues -- 3.55095 3.56065 3.57006 3.57391 3.57948 Beta virt. eigenvalues -- 3.58966 3.59268 3.61012 3.62071 3.64097 Beta virt. eigenvalues -- 3.65300 3.66173 3.66626 3.67598 3.69252 Beta virt. eigenvalues -- 3.69903 3.70361 3.71311 3.72566 3.73849 Beta virt. eigenvalues -- 3.75423 3.75997 3.76606 3.77825 3.79743 Beta virt. eigenvalues -- 3.80512 3.81006 3.82319 3.84256 3.85061 Beta virt. eigenvalues -- 3.85557 3.86929 3.87639 3.89119 3.91154 Beta virt. eigenvalues -- 3.92035 3.93282 3.93376 3.94094 3.96153 Beta virt. eigenvalues -- 3.97156 3.97938 3.98517 3.99672 4.00485 Beta virt. eigenvalues -- 4.00984 4.02841 4.04141 4.05046 4.05519 Beta virt. eigenvalues -- 4.07011 4.08156 4.10949 4.11425 4.12407 Beta virt. eigenvalues -- 4.12886 4.12977 4.14948 4.15876 4.17183 Beta virt. eigenvalues -- 4.19058 4.20222 4.21942 4.22950 4.23743 Beta virt. eigenvalues -- 4.24368 4.26081 4.28808 4.29183 4.30583 Beta virt. eigenvalues -- 4.31706 4.33138 4.34327 4.35566 4.38181 Beta virt. eigenvalues -- 4.38925 4.40269 4.41637 4.42373 4.44596 Beta virt. eigenvalues -- 4.46463 4.47612 4.48932 4.49793 4.51658 Beta virt. eigenvalues -- 4.53484 4.54928 4.55311 4.55606 4.56199 Beta virt. eigenvalues -- 4.57912 4.59835 4.60665 4.61543 4.62578 Beta virt. eigenvalues -- 4.63499 4.64439 4.64794 4.65616 4.68372 Beta virt. eigenvalues -- 4.69220 4.70868 4.71430 4.72886 4.73790 Beta virt. eigenvalues -- 4.75096 4.76120 4.78834 4.81282 4.81889 Beta virt. eigenvalues -- 4.83212 4.84153 4.87338 4.87883 4.88879 Beta virt. eigenvalues -- 4.90763 4.92553 4.93247 4.95423 4.96851 Beta virt. eigenvalues -- 4.97801 4.99250 4.99716 5.02253 5.02901 Beta virt. eigenvalues -- 5.03745 5.04889 5.07436 5.07861 5.09664 Beta virt. eigenvalues -- 5.10157 5.12372 5.12550 5.13393 5.14410 Beta virt. eigenvalues -- 5.15685 5.17077 5.17657 5.20481 5.22569 Beta virt. eigenvalues -- 5.23030 5.24496 5.26143 5.27063 5.30132 Beta virt. eigenvalues -- 5.30816 5.32217 5.33866 5.34945 5.37133 Beta virt. eigenvalues -- 5.37635 5.38719 5.40213 5.42926 5.43822 Beta virt. eigenvalues -- 5.45167 5.47240 5.49656 5.50315 5.51878 Beta virt. eigenvalues -- 5.53666 5.54039 5.57968 5.61538 5.66107 Beta virt. eigenvalues -- 5.66832 5.69735 5.71212 5.75037 5.79217 Beta virt. eigenvalues -- 5.81780 5.82961 5.83215 5.85742 5.88125 Beta virt. eigenvalues -- 5.89634 5.90903 5.93449 5.94570 5.97063 Beta virt. eigenvalues -- 6.01874 6.05319 6.06976 6.09565 6.13433 Beta virt. eigenvalues -- 6.13868 6.17396 6.31728 6.35499 6.35860 Beta virt. eigenvalues -- 6.40538 6.42394 6.46652 6.50428 6.51975 Beta virt. eigenvalues -- 6.54668 6.55717 6.57327 6.59365 6.60078 Beta virt. eigenvalues -- 6.62988 6.66874 6.67748 6.68188 6.70923 Beta virt. eigenvalues -- 6.72095 6.74854 6.77644 6.78634 6.80411 Beta virt. eigenvalues -- 6.82847 6.85611 6.89820 6.93577 6.94865 Beta virt. eigenvalues -- 6.97650 6.98046 7.01856 7.02990 7.05152 Beta virt. eigenvalues -- 7.07682 7.09899 7.12868 7.15083 7.16738 Beta virt. eigenvalues -- 7.18969 7.20637 7.25219 7.30003 7.37761 Beta virt. eigenvalues -- 7.42154 7.44734 7.46676 7.56415 7.61732 Beta virt. eigenvalues -- 7.65313 7.70223 7.80842 7.87944 7.97965 Beta virt. eigenvalues -- 8.06184 8.13882 8.42741 8.48369 14.58686 Beta virt. eigenvalues -- 15.29775 15.56367 16.01825 17.37818 17.59236 Beta virt. eigenvalues -- 18.00497 18.77226 19.01239 19.55629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.388037 0.415642 0.447741 0.510483 -0.833022 -0.013166 2 H 0.415642 0.394128 -0.019963 0.004801 -0.009494 -0.016819 3 H 0.447741 -0.019963 0.397336 -0.000439 -0.121366 -0.061176 4 H 0.510483 0.004801 -0.000439 0.395933 -0.073650 0.003139 5 C -0.833022 -0.009494 -0.121366 -0.073650 6.414881 -0.391883 6 C -0.013166 -0.016819 -0.061176 0.003139 -0.391883 6.940009 7 H 0.033885 0.003785 0.003772 0.001884 -0.049493 0.139506 8 H -0.085560 -0.022497 -0.012600 -0.006006 0.043052 0.535556 9 C -0.129525 0.020964 -0.005339 0.003454 0.283180 -0.530105 10 H -0.014315 0.001722 -0.005749 0.002627 -0.008994 -0.014633 11 C -0.003498 -0.000830 0.000878 0.000431 -0.024804 -0.154864 12 H -0.001655 -0.000136 -0.000013 0.000068 0.007430 0.003795 13 H 0.001843 0.000105 0.000207 0.000052 -0.008289 0.025093 14 H 0.000693 0.000120 -0.000073 0.000072 0.003909 -0.048831 15 C -0.251880 -0.049892 0.023602 -0.064895 -0.706765 0.028909 16 H 0.044341 0.000029 0.003925 0.002378 -0.102182 -0.046851 17 H -0.041389 -0.008024 0.003726 -0.009448 -0.042795 -0.003869 18 H -0.050930 -0.007542 -0.000133 -0.017275 -0.123929 0.006000 19 O 0.057525 -0.000933 0.016369 0.013378 -0.440935 0.075588 20 O 0.017842 0.001362 0.000441 0.000247 -0.067765 0.118002 21 H -0.000562 -0.001460 0.004610 -0.001700 -0.037400 -0.001753 22 O 0.016599 -0.001611 -0.002126 0.000303 -0.045493 0.248481 23 O 0.002844 0.001627 0.009505 0.000522 -0.058654 -0.017036 7 8 9 10 11 12 1 C 0.033885 -0.085560 -0.129525 -0.014315 -0.003498 -0.001655 2 H 0.003785 -0.022497 0.020964 0.001722 -0.000830 -0.000136 3 H 0.003772 -0.012600 -0.005339 -0.005749 0.000878 -0.000013 4 H 0.001884 -0.006006 0.003454 0.002627 0.000431 0.000068 5 C -0.049493 0.043052 0.283180 -0.008994 -0.024804 0.007430 6 C 0.139506 0.535556 -0.530105 -0.014633 -0.154864 0.003795 7 H 0.832503 -0.231602 -0.044283 -0.005087 0.014377 -0.029985 8 H -0.231602 0.721378 -0.132790 -0.010809 -0.047204 0.011885 9 C -0.044283 -0.132790 6.823980 0.313397 -0.572258 -0.064734 10 H -0.005087 -0.010809 0.313397 0.658687 -0.188730 -0.010826 11 C 0.014377 -0.047204 -0.572258 -0.188730 6.791100 0.410064 12 H -0.029985 0.011885 -0.064734 -0.010826 0.410064 0.414358 13 H 0.005143 -0.004063 -0.138333 -0.048364 0.485846 0.009685 14 H -0.002922 -0.011662 0.017567 0.009442 0.404274 -0.037527 15 C -0.033746 0.068451 -0.145191 -0.056884 0.010872 0.003910 16 H -0.008291 0.002271 -0.017539 -0.011515 -0.000805 -0.000295 17 H -0.016528 0.007061 0.000678 -0.008265 0.003364 0.000971 18 H 0.005432 0.001620 -0.012077 -0.001411 0.002102 -0.000103 19 O 0.007545 -0.011052 0.034546 0.006022 0.003358 0.003378 20 O 0.004445 0.002919 -0.251382 -0.029059 -0.004345 -0.002248 21 H 0.003190 0.004466 0.016539 -0.012769 0.007743 0.000891 22 O -0.000295 0.035314 -0.589491 0.076817 -0.023767 -0.001931 23 O 0.027233 -0.060843 -0.052013 -0.012578 0.007510 0.003487 13 14 15 16 17 18 1 C 0.001843 0.000693 -0.251880 0.044341 -0.041389 -0.050930 2 H 0.000105 0.000120 -0.049892 0.000029 -0.008024 -0.007542 3 H 0.000207 -0.000073 0.023602 0.003925 0.003726 -0.000133 4 H 0.000052 0.000072 -0.064895 0.002378 -0.009448 -0.017275 5 C -0.008289 0.003909 -0.706765 -0.102182 -0.042795 -0.123929 6 C 0.025093 -0.048831 0.028909 -0.046851 -0.003869 0.006000 7 H 0.005143 -0.002922 -0.033746 -0.008291 -0.016528 0.005432 8 H -0.004063 -0.011662 0.068451 0.002271 0.007061 0.001620 9 C -0.138333 0.017567 -0.145191 -0.017539 0.000678 -0.012077 10 H -0.048364 0.009442 -0.056884 -0.011515 -0.008265 -0.001411 11 C 0.485846 0.404274 0.010872 -0.000805 0.003364 0.002102 12 H 0.009685 -0.037527 0.003910 -0.000295 0.000971 -0.000103 13 H 0.405628 -0.012235 0.001082 0.000929 0.000184 -0.000052 14 H -0.012235 0.417422 -0.002670 -0.000598 -0.000212 0.000090 15 C 0.001082 -0.002670 7.237387 0.419239 0.467106 0.560367 16 H 0.000929 -0.000598 0.419239 0.379006 -0.016202 -0.007650 17 H 0.000184 -0.000212 0.467106 -0.016202 0.393300 0.027361 18 H -0.000052 0.000090 0.560367 -0.007650 0.027361 0.401798 19 O 0.001598 -0.002829 0.058274 0.012825 -0.014386 -0.022771 20 O -0.000954 0.001242 -0.060690 -0.010531 -0.004260 -0.000874 21 H -0.000494 0.000114 0.001837 -0.000145 0.001087 0.000810 22 O 0.023401 -0.008979 0.007387 0.000250 -0.000277 0.000425 23 O -0.002841 -0.005709 0.006255 0.000224 0.000672 0.000364 19 20 21 22 23 1 C 0.057525 0.017842 -0.000562 0.016599 0.002844 2 H -0.000933 0.001362 -0.001460 -0.001611 0.001627 3 H 0.016369 0.000441 0.004610 -0.002126 0.009505 4 H 0.013378 0.000247 -0.001700 0.000303 0.000522 5 C -0.440935 -0.067765 -0.037400 -0.045493 -0.058654 6 C 0.075588 0.118002 -0.001753 0.248481 -0.017036 7 H 0.007545 0.004445 0.003190 -0.000295 0.027233 8 H -0.011052 0.002919 0.004466 0.035314 -0.060843 9 C 0.034546 -0.251382 0.016539 -0.589491 -0.052013 10 H 0.006022 -0.029059 -0.012769 0.076817 -0.012578 11 C 0.003358 -0.004345 0.007743 -0.023767 0.007510 12 H 0.003378 -0.002248 0.000891 -0.001931 0.003487 13 H 0.001598 -0.000954 -0.000494 0.023401 -0.002841 14 H -0.002829 0.001242 0.000114 -0.008979 -0.005709 15 C 0.058274 -0.060690 0.001837 0.007387 0.006255 16 H 0.012825 -0.010531 -0.000145 0.000250 0.000224 17 H -0.014386 -0.004260 0.001087 -0.000277 0.000672 18 H -0.022771 -0.000874 0.000810 0.000425 0.000364 19 O 9.048203 -0.241413 0.003521 0.007424 -0.004534 20 O -0.241413 9.110686 0.011874 0.019863 0.010862 21 H 0.003521 0.011874 0.542471 0.042002 0.145799 22 O 0.007424 0.019863 0.042002 8.961752 -0.169990 23 O -0.004534 0.010862 0.145799 -0.169990 8.619197 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004095 -0.002076 0.000773 0.001910 -0.011030 0.004317 2 H -0.002076 0.000975 0.000534 -0.001047 0.004696 -0.003168 3 H 0.000773 0.000534 -0.000172 0.000406 -0.002884 0.000824 4 H 0.001910 -0.001047 0.000406 -0.000985 -0.004835 0.002654 5 C -0.011030 0.004696 -0.002884 -0.004835 0.074678 -0.034840 6 C 0.004317 -0.003168 0.000824 0.002654 -0.034840 0.068440 7 H -0.002524 0.000312 0.000276 -0.000395 0.004155 -0.008644 8 H -0.000827 -0.000977 -0.000456 0.000690 -0.005896 0.002690 9 C -0.006934 0.000702 -0.000181 -0.001820 0.039576 -0.098756 10 H 0.001099 -0.000024 0.000000 -0.000045 -0.003762 0.010788 11 C 0.000560 0.000000 0.000143 0.000028 -0.001786 0.006934 12 H 0.000068 0.000025 0.000003 -0.000022 -0.000004 0.001498 13 H -0.000135 -0.000011 -0.000014 0.000003 0.000402 -0.001462 14 H 0.000131 0.000005 0.000031 -0.000007 -0.000184 0.001125 15 C -0.002039 -0.000124 -0.000586 0.000483 0.001414 0.004140 16 H 0.000162 -0.000010 0.000053 0.000080 -0.004503 -0.000212 17 H -0.000285 -0.000081 -0.000066 0.000142 0.001756 -0.000862 18 H 0.001903 -0.000381 -0.000009 0.000735 -0.005912 0.003171 19 O -0.000663 0.000303 -0.000759 0.001219 0.010425 -0.028586 20 O 0.005694 -0.000588 0.001043 0.000323 -0.018534 0.052434 21 H -0.000873 -0.000022 -0.000198 -0.000012 0.003999 -0.004421 22 O -0.000980 -0.000052 -0.000057 -0.000001 0.001468 0.004880 23 O 0.002795 0.000014 0.000156 0.000169 -0.009298 0.008788 7 8 9 10 11 12 1 C -0.002524 -0.000827 -0.006934 0.001099 0.000560 0.000068 2 H 0.000312 -0.000977 0.000702 -0.000024 0.000000 0.000025 3 H 0.000276 -0.000456 -0.000181 0.000000 0.000143 0.000003 4 H -0.000395 0.000690 -0.001820 -0.000045 0.000028 -0.000022 5 C 0.004155 -0.005896 0.039576 -0.003762 -0.001786 -0.000004 6 C -0.008644 0.002690 -0.098756 0.010788 0.006934 0.001498 7 H 0.016019 -0.000675 0.006751 -0.001170 -0.003912 -0.000910 8 H -0.000675 0.005920 0.002823 0.001704 0.000752 -0.000146 9 C 0.006751 0.002823 0.777654 0.010091 -0.022947 -0.002675 10 H -0.001170 0.001704 0.010091 -0.082713 0.007724 0.001786 11 C -0.003912 0.000752 -0.022947 0.007724 -0.002589 -0.004356 12 H -0.000910 -0.000146 -0.002675 0.001786 -0.004356 0.001778 13 H 0.000066 -0.000506 0.001254 0.002474 -0.002051 0.000067 14 H -0.000699 0.001201 -0.008267 -0.002047 0.011457 0.001660 15 C 0.002906 -0.000367 0.006322 -0.002623 -0.001776 -0.000371 16 H 0.000180 -0.000032 0.001380 0.000250 -0.000465 -0.000240 17 H 0.000897 -0.000253 0.001269 -0.000031 -0.000063 0.000041 18 H -0.000098 0.000077 -0.002420 0.000365 0.000104 -0.000007 19 O 0.004688 -0.003854 0.057521 -0.001788 -0.004833 -0.000513 20 O -0.007070 0.004493 -0.177790 -0.044203 0.012155 0.001479 21 H -0.000040 -0.000210 0.009222 -0.000550 -0.000165 -0.000013 22 O 0.002065 -0.002582 -0.063497 0.000620 0.002647 0.000712 23 O -0.000910 -0.000745 -0.012436 0.003981 0.001704 -0.000095 13 14 15 16 17 18 1 C -0.000135 0.000131 -0.002039 0.000162 -0.000285 0.001903 2 H -0.000011 0.000005 -0.000124 -0.000010 -0.000081 -0.000381 3 H -0.000014 0.000031 -0.000586 0.000053 -0.000066 -0.000009 4 H 0.000003 -0.000007 0.000483 0.000080 0.000142 0.000735 5 C 0.000402 -0.000184 0.001414 -0.004503 0.001756 -0.005912 6 C -0.001462 0.001125 0.004140 -0.000212 -0.000862 0.003171 7 H 0.000066 -0.000699 0.002906 0.000180 0.000897 -0.000098 8 H -0.000506 0.001201 -0.000367 -0.000032 -0.000253 0.000077 9 C 0.001254 -0.008267 0.006322 0.001380 0.001269 -0.002420 10 H 0.002474 -0.002047 -0.002623 0.000250 -0.000031 0.000365 11 C -0.002051 0.011457 -0.001776 -0.000465 -0.000063 0.000104 12 H 0.000067 0.001660 -0.000371 -0.000240 0.000041 -0.000007 13 H 0.001963 0.000491 -0.000195 -0.000102 -0.000006 -0.000004 14 H 0.000491 0.004458 0.000116 0.000068 0.000016 -0.000010 15 C -0.000195 0.000116 -0.005818 0.001557 -0.000936 -0.001080 16 H -0.000102 0.000068 0.001557 0.002807 -0.000256 0.000587 17 H -0.000006 0.000016 -0.000936 -0.000256 -0.001195 -0.000530 18 H -0.000004 -0.000010 -0.001080 0.000587 -0.000530 0.002933 19 O -0.000243 -0.000290 -0.007255 0.000080 0.000036 -0.000206 20 O 0.000147 0.000926 0.009548 -0.001221 0.000417 0.000968 21 H -0.000025 0.000046 0.000215 0.000033 -0.000006 0.000014 22 O -0.000674 0.001954 0.000116 -0.000101 0.000025 0.000045 23 O 0.000048 0.000271 -0.001328 -0.000184 -0.000100 0.000012 19 20 21 22 23 1 C -0.000663 0.005694 -0.000873 -0.000980 0.002795 2 H 0.000303 -0.000588 -0.000022 -0.000052 0.000014 3 H -0.000759 0.001043 -0.000198 -0.000057 0.000156 4 H 0.001219 0.000323 -0.000012 -0.000001 0.000169 5 C 0.010425 -0.018534 0.003999 0.001468 -0.009298 6 C -0.028586 0.052434 -0.004421 0.004880 0.008788 7 H 0.004688 -0.007070 -0.000040 0.002065 -0.000910 8 H -0.003854 0.004493 -0.000210 -0.002582 -0.000745 9 C 0.057521 -0.177790 0.009222 -0.063497 -0.012436 10 H -0.001788 -0.044203 -0.000550 0.000620 0.003981 11 C -0.004833 0.012155 -0.000165 0.002647 0.001704 12 H -0.000513 0.001479 -0.000013 0.000712 -0.000095 13 H -0.000243 0.000147 -0.000025 -0.000674 0.000048 14 H -0.000290 0.000926 0.000046 0.001954 0.000271 15 C -0.007255 0.009548 0.000215 0.000116 -0.001328 16 H 0.000080 -0.001221 0.000033 -0.000101 -0.000184 17 H 0.000036 0.000417 -0.000006 0.000025 -0.000100 18 H -0.000206 0.000968 0.000014 0.000045 0.000012 19 O 0.050903 -0.035771 0.001688 -0.004339 -0.003635 20 O -0.035771 0.561141 -0.002919 0.014457 0.004364 21 H 0.001688 -0.002919 0.003535 -0.001729 -0.001987 22 O -0.004339 0.014457 -0.001729 0.166194 -0.006465 23 O -0.003635 0.004364 -0.001987 -0.006465 0.007219 Mulliken charges and spin densities: 1 2 1 C -1.511971 -0.004858 2 H 0.294918 -0.000996 3 H 0.316863 -0.001138 4 H 0.233640 -0.000329 5 C 2.394460 0.039099 6 C -0.823090 -0.008269 7 H 0.339533 0.011269 8 H 0.202716 0.002824 9 C 1.170757 0.516843 10 H 0.371272 -0.098076 11 C -1.120814 -0.000738 12 H 0.279534 -0.000237 13 H 0.254832 0.001485 14 H 0.279306 0.012453 15 C -1.522065 0.002319 16 H 0.357188 -0.000086 17 H 0.260144 -0.000072 18 H 0.238375 0.000259 19 O -0.610700 0.034128 20 O -0.626263 0.381492 21 H 0.269329 0.005582 22 O -0.596059 0.114704 23 O -0.451902 -0.007660 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.666550 -0.007321 5 C 2.394460 0.039099 6 C -0.280842 0.005823 9 C 1.170757 0.516843 11 C -0.307143 0.012964 15 C -0.666359 0.002419 19 O -0.610700 0.034128 20 O -0.254992 0.283416 22 O -0.596059 0.114704 23 O -0.182573 -0.002077 APT charges: 1 1 C -2.585127 2 H 0.728493 3 H 0.422502 4 H 0.830838 5 C 1.689709 6 C -1.448120 7 H 0.660245 8 H 0.586469 9 C 1.024143 10 H 0.510124 11 C -2.512113 12 H 0.493828 13 H 0.747657 14 H 0.772030 15 C -2.387870 16 H 0.404382 17 H 0.744693 18 H 0.838665 19 O -0.371041 20 O -0.622149 21 H 0.482893 22 O -0.357808 23 O -0.652444 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.603294 5 C 1.689709 6 C -0.201406 9 C 1.024143 11 C -0.498597 15 C -0.400130 19 O -0.371041 20 O -0.112025 22 O -0.357808 23 O -0.169551 Electronic spatial extent (au): = 1500.5478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9708 Y= -2.2104 Z= -2.6199 Tot= 3.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.8195 YY= -61.5666 ZZ= -64.5843 XY= 5.3494 XZ= -2.3629 YZ= 1.9145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5040 YY= 0.7569 ZZ= -2.2609 XY= 5.3494 XZ= -2.3629 YZ= 1.9145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6847 YYY= 3.8229 ZZZ= -2.8879 XYY= 0.9179 XXY= -8.7275 XXZ= 2.0557 XZZ= -5.6924 YZZ= 4.9107 YYZ= 5.1608 XYZ= -1.5724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1043.7755 YYYY= -528.7091 ZZZZ= -356.9414 XXXY= 15.9430 XXXZ= 8.3549 YYYX= 6.2453 YYYZ= 6.0574 ZZZX= -0.0010 ZZZY= 5.2213 XXYY= -271.9691 XXZZ= -227.5904 YYZZ= -141.6869 XXYZ= -0.8427 YYXZ= -1.2997 ZZXY= -4.7190 N-N= 6.210057299098D+02 E-N=-2.499490171102D+03 KE= 5.336713983415D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.085 5.160 108.078 6.621 -1.296 108.041 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00181 -2.03271 -0.72532 -0.67804 2 H(1) -0.00019 -0.85354 -0.30456 -0.28471 3 H(1) -0.00001 -0.03937 -0.01405 -0.01313 4 H(1) -0.00007 -0.29168 -0.10408 -0.09729 5 C(13) 0.00076 0.85491 0.30505 0.28517 6 C(13) 0.01687 18.96467 6.76706 6.32593 7 H(1) 0.00388 17.35007 6.19094 5.78736 8 H(1) 0.00509 22.77143 8.12541 7.59573 9 C(13) 0.09023 101.43319 36.19388 33.83447 10 H(1) -0.01303 -58.22439 -20.77591 -19.42156 11 C(13) 0.00106 1.18750 0.42373 0.39611 12 H(1) 0.00163 7.26843 2.59356 2.42449 13 H(1) 0.00185 8.26904 2.95060 2.75825 14 H(1) 0.01233 55.09403 19.65892 18.37739 15 C(13) -0.00075 -0.83916 -0.29943 -0.27991 16 H(1) -0.00005 -0.20204 -0.07209 -0.06739 17 H(1) -0.00009 -0.38685 -0.13804 -0.12904 18 H(1) 0.00019 0.86412 0.30834 0.28824 19 O(17) 0.01573 -9.53803 -3.40341 -3.18154 20 O(17) 0.04559 -27.63446 -9.86066 -9.21786 21 H(1) 0.00204 9.09876 3.24666 3.03502 22 O(17) 0.01918 -11.62876 -4.14943 -3.87894 23 O(17) 0.02328 -14.11427 -5.03632 -4.70801 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001615 -0.001968 0.000353 2 Atom 0.001409 -0.001587 0.000178 3 Atom 0.000363 0.000134 -0.000497 4 Atom 0.002123 -0.001219 -0.000904 5 Atom 0.012664 -0.019990 0.007326 6 Atom -0.009344 -0.029941 0.039285 7 Atom -0.002741 -0.001139 0.003880 8 Atom -0.003114 -0.000849 0.003963 9 Atom -0.234786 -0.315787 0.550573 10 Atom 0.013039 -0.103693 0.090655 11 Atom 0.005631 0.000968 -0.006599 12 Atom -0.006367 0.011718 -0.005351 13 Atom 0.007810 -0.001559 -0.006251 14 Atom -0.000565 -0.000774 0.001339 15 Atom 0.002735 -0.000403 -0.002332 16 Atom 0.001091 0.001378 -0.002469 17 Atom 0.001636 -0.001281 -0.000356 18 Atom 0.004030 -0.002069 -0.001961 19 Atom 0.163214 -0.162349 -0.000865 20 Atom 0.541728 -0.861969 0.320241 21 Atom -0.003941 0.011022 -0.007082 22 Atom -0.295951 -0.228536 0.524486 23 Atom -0.009594 -0.007754 0.017348 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001502 -0.001521 -0.000949 2 Atom 0.001019 -0.002065 -0.000840 3 Atom 0.002808 -0.001467 -0.001957 4 Atom 0.001780 -0.001646 -0.000729 5 Atom 0.008409 0.016814 0.004489 6 Atom 0.001611 -0.023216 -0.001698 7 Atom -0.002952 -0.006617 0.004044 8 Atom 0.000765 -0.005983 -0.004971 9 Atom -0.020814 0.278368 -0.077976 10 Atom 0.004750 0.148384 -0.006342 11 Atom 0.017049 0.013467 0.011223 12 Atom 0.004479 0.001590 0.003426 13 Atom 0.008694 -0.000860 -0.001383 14 Atom 0.004704 0.005041 0.003248 15 Atom -0.005470 -0.002579 0.001415 16 Atom -0.005965 -0.001552 0.002901 17 Atom -0.002110 -0.001882 0.001252 18 Atom -0.002169 -0.001345 0.000682 19 Atom -0.003791 0.194187 0.043777 20 Atom 0.065062 1.299288 0.039294 21 Atom 0.000600 0.003598 0.002189 22 Atom -0.024677 0.160377 -0.273358 23 Atom -0.027667 -0.009333 0.033903 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -0.346 -0.123 -0.115 -0.2807 0.9462 0.1609 1 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 0.5464 0.0198 0.8373 Bcc 0.0032 0.434 0.155 0.145 0.7891 0.3229 -0.5226 Baa -0.0019 -1.040 -0.371 -0.347 -0.1444 0.9602 0.2391 2 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 0.6191 -0.1009 0.7788 Bcc 0.0033 1.763 0.629 0.588 0.7720 0.2605 -0.5798 Baa -0.0027 -1.437 -0.513 -0.479 -0.5561 0.7695 0.3140 3 H(1) Bbb -0.0016 -0.848 -0.303 -0.283 0.5479 0.0553 0.8347 Bcc 0.0043 2.285 0.815 0.762 0.6250 0.6362 -0.4523 Baa -0.0020 -1.062 -0.379 -0.354 -0.3848 0.9223 0.0357 4 H(1) Bbb -0.0016 -0.865 -0.309 -0.288 0.3548 0.1121 0.9282 Bcc 0.0036 1.927 0.687 0.643 0.8521 0.3699 -0.3704 Baa -0.0220 -2.957 -1.055 -0.986 -0.2267 0.9738 -0.0190 5 C(13) Bbb -0.0068 -0.908 -0.324 -0.303 -0.6166 -0.1284 0.7767 Bcc 0.0288 3.865 1.379 1.289 0.7539 0.1879 0.6296 Baa -0.0301 -4.035 -1.440 -1.346 -0.0803 0.9968 -0.0025 6 C(13) Bbb -0.0186 -2.494 -0.890 -0.832 0.9247 0.0754 0.3732 Bcc 0.0486 6.528 2.329 2.178 -0.3722 -0.0277 0.9277 Baa -0.0069 -3.664 -1.307 -1.222 0.8632 0.0947 0.4959 7 H(1) Bbb -0.0033 -1.764 -0.629 -0.588 0.1271 0.9099 -0.3950 Bcc 0.0102 5.428 1.937 1.810 -0.4886 0.4040 0.7734 Baa -0.0072 -3.839 -1.370 -1.281 0.7537 0.3465 0.5585 8 H(1) Bbb -0.0023 -1.251 -0.447 -0.417 -0.5147 0.8396 0.1735 Bcc 0.0095 5.090 1.816 1.698 -0.4088 -0.4182 0.8112 Baa -0.3268 -43.859 -15.650 -14.630 0.6953 -0.6621 -0.2794 9 C(13) Bbb -0.3192 -42.827 -15.282 -14.286 0.6521 0.7447 -0.1420 Bcc 0.6460 86.685 30.932 28.915 0.3021 -0.0835 0.9496 Baa -0.1103 -58.868 -21.005 -19.636 -0.5156 0.7554 0.4045 10 H(1) Bbb -0.0949 -50.637 -18.069 -16.891 0.6007 0.6552 -0.4580 Bcc 0.2052 109.505 39.074 36.527 0.6110 -0.0069 0.7916 Baa -0.0153 -2.052 -0.732 -0.685 -0.4850 -0.0918 0.8697 11 C(13) Bbb -0.0138 -1.854 -0.662 -0.618 -0.5511 0.8043 -0.2224 Bcc 0.0291 3.906 1.394 1.303 0.6791 0.5871 0.4406 Baa -0.0078 -4.138 -1.476 -1.380 0.9048 -0.1372 -0.4030 12 H(1) Bbb -0.0057 -3.062 -1.093 -1.021 0.3579 -0.2674 0.8946 Bcc 0.0135 7.199 2.569 2.401 0.2306 0.9538 0.1928 Baa -0.0073 -3.908 -1.394 -1.304 -0.3687 0.7021 0.6091 13 H(1) Bbb -0.0058 -3.087 -1.101 -1.030 0.3653 -0.4931 0.7896 Bcc 0.0131 6.995 2.496 2.333 0.8548 0.5136 -0.0747 Baa -0.0058 -3.082 -1.100 -1.028 0.7848 -0.5357 -0.3115 14 H(1) Bbb -0.0030 -1.589 -0.567 -0.530 -0.1773 -0.6758 0.7155 Bcc 0.0088 4.672 1.667 1.558 0.5938 0.5063 0.6254 Baa -0.0046 -0.622 -0.222 -0.208 0.6323 0.7301 0.2592 15 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 0.0559 -0.3767 0.9247 Bcc 0.0077 1.034 0.369 0.345 0.7727 -0.5702 -0.2790 Baa -0.0052 -2.761 -0.985 -0.921 0.5635 0.7042 -0.4319 16 H(1) Bbb -0.0030 -1.587 -0.566 -0.529 0.5042 0.1210 0.8551 Bcc 0.0081 4.347 1.551 1.450 -0.6544 0.6996 0.2869 Baa -0.0024 -1.300 -0.464 -0.434 0.3729 0.9045 -0.2068 17 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.5093 -0.0132 0.8605 Bcc 0.0039 2.095 0.747 0.699 0.7756 -0.4263 -0.4656 Baa -0.0029 -1.524 -0.544 -0.508 0.2130 0.9049 -0.3685 18 H(1) Bbb -0.0022 -1.165 -0.416 -0.388 0.3003 0.2983 0.9060 Bcc 0.0050 2.689 0.959 0.897 0.9298 -0.3036 -0.2082 Baa -0.1885 13.642 4.868 4.551 0.2721 0.8360 -0.4765 19 O(17) Bbb -0.1044 7.556 2.696 2.520 -0.4866 0.5468 0.6814 Bcc 0.2930 -21.198 -7.564 -7.071 0.8302 0.0465 0.5556 Baa -0.8843 63.985 22.831 21.343 -0.5544 0.5982 0.5785 20 O(17) Bbb -0.8529 61.712 22.020 20.585 0.3878 0.8008 -0.4564 Bcc 1.7371 -125.697 -44.852 -41.928 0.7363 0.0287 0.6760 Baa -0.0095 -5.095 -1.818 -1.699 -0.5329 -0.0742 0.8429 21 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.8433 -0.1285 0.5218 Bcc 0.0114 6.058 2.162 2.021 0.0696 0.9889 0.1310 Baa -0.3462 25.051 8.939 8.356 0.7369 -0.5942 -0.3223 22 O(17) Bbb -0.2945 21.307 7.603 7.107 0.6546 0.7462 0.1209 Bcc 0.6407 -46.358 -16.542 -15.463 0.1687 -0.3001 0.9389 Baa -0.0427 3.092 1.103 1.031 0.5412 0.7655 -0.3479 23 O(17) Bbb -0.0080 0.576 0.205 0.192 0.7492 -0.2511 0.6129 Bcc 0.0507 -3.667 -1.309 -1.223 -0.3818 0.5924 0.7094 --------------------------------------------------------------------------------- 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 -0.000799573 -0.001144098 -0.000058748 2 1 -0.001235944 0.000644084 0.003596415 3 1 0.001039795 -0.003500626 0.000543271 4 1 -0.003370934 -0.000957808 -0.001591923 5 6 -0.002547921 0.002641744 0.005612034 6 6 0.000996569 -0.000854917 0.001534289 7 1 -0.000487768 0.002979879 0.002536044 8 1 0.000452501 -0.002578202 0.002835815 9 6 -0.004716028 0.006754649 -0.005453313 10 1 0.008990881 0.000712991 0.007550414 11 6 0.000887675 -0.000022483 0.000336785 12 1 -0.001307389 0.003703615 -0.000362698 13 1 0.003353084 0.000420861 -0.002223525 14 1 0.002166328 0.000533984 0.003790404 15 6 -0.000590922 0.000926071 -0.000479995 16 1 0.001177647 0.002939644 -0.001683981 17 1 -0.001405625 0.001786430 0.003098994 18 1 -0.003181242 -0.000012785 -0.002173267 19 8 -0.005802045 -0.014137269 0.000138074 20 8 0.000225214 0.009346364 -0.016636477 21 1 -0.006349081 0.001108460 -0.008792304 22 8 0.014764965 0.005007018 0.000735449 23 8 -0.002260186 -0.016297609 0.007148242 ------------------------------------------------------------------- Cartesian Forces: Max 0.016636477 RMS 0.005019965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017473125 RMS 0.003582609 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 --- -0.06277 -0.00058 0.00176 0.00195 0.00237 Eigenvalues --- 0.00316 0.00544 0.01259 0.02548 0.03204 Eigenvalues --- 0.03306 0.03587 0.03931 0.04336 0.04350 Eigenvalues --- 0.04396 0.04433 0.04493 0.04591 0.04747 Eigenvalues --- 0.05552 0.06408 0.06886 0.07595 0.08863 Eigenvalues --- 0.10324 0.11324 0.12034 0.12104 0.12380 Eigenvalues --- 0.13125 0.13749 0.14192 0.14310 0.14687 Eigenvalues --- 0.15202 0.15967 0.17456 0.17849 0.19820 Eigenvalues --- 0.21089 0.22651 0.23575 0.24332 0.26713 Eigenvalues --- 0.27526 0.28680 0.29943 0.30966 0.32264 Eigenvalues --- 0.32716 0.32960 0.33073 0.33130 0.33177 Eigenvalues --- 0.33353 0.33389 0.33420 0.33759 0.33849 Eigenvalues --- 0.34021 0.44577 0.48136 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 D57 1 0.71548 -0.63469 -0.13097 -0.09390 -0.09131 A25 D33 D39 R13 D36 1 -0.07167 0.07092 0.06263 0.06062 0.06059 RFO step: Lambda0=8.845206366D-04 Lambda=-4.86159390D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15071503 RMS(Int)= 0.00720569 Iteration 2 RMS(Cart)= 0.00976124 RMS(Int)= 0.00099749 Iteration 3 RMS(Cart)= 0.00013511 RMS(Int)= 0.00099322 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00099322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07073 -0.00382 0.00000 -0.01136 -0.01136 2.05937 R2 2.06927 -0.00359 0.00000 -0.01052 -0.01052 2.05875 R3 2.06889 -0.00380 0.00000 -0.01060 -0.01060 2.05829 R4 2.88958 -0.00703 0.00000 -0.02128 -0.02128 2.86830 R5 2.96905 -0.00751 0.00000 -0.02722 -0.02836 2.94069 R6 2.89387 -0.00699 0.00000 -0.01525 -0.01525 2.87862 R7 2.75185 -0.00973 0.00000 -0.04677 -0.04619 2.70566 R8 2.07093 -0.00391 0.00000 -0.00988 -0.00988 2.06105 R9 2.06870 -0.00381 0.00000 -0.01381 -0.01381 2.05489 R10 2.89082 -0.00888 0.00000 -0.02146 -0.02246 2.86837 R11 2.52923 -0.00050 0.00000 -0.07458 -0.07391 2.45532 R12 2.85978 -0.00697 0.00000 -0.01820 -0.01820 2.84158 R13 2.64007 -0.01192 0.00000 -0.01274 -0.01274 2.62734 R14 2.31122 -0.01192 0.00000 0.02162 0.02254 2.33376 R15 2.06884 -0.00388 0.00000 -0.01108 -0.01108 2.05776 R16 2.06777 -0.00399 0.00000 -0.01136 -0.01136 2.05642 R17 2.07715 -0.00430 0.00000 -0.01275 -0.01275 2.06440 R18 2.06555 -0.00346 0.00000 -0.00935 -0.00935 2.05620 R19 2.07161 -0.00379 0.00000 -0.01160 -0.01160 2.06001 R20 2.06933 -0.00381 0.00000 -0.01083 -0.01083 2.05850 R21 2.69767 -0.01569 0.00000 -0.07727 -0.07696 2.62072 R22 1.85822 -0.01085 0.00000 -0.03969 -0.03969 1.81853 R23 2.74107 -0.01747 0.00000 -0.07027 -0.07027 2.67080 A1 1.88960 0.00070 0.00000 0.00521 0.00521 1.89482 A2 1.89215 0.00059 0.00000 0.00330 0.00330 1.89545 A3 1.91567 -0.00045 0.00000 0.00138 0.00138 1.91705 A4 1.89968 0.00080 0.00000 0.00143 0.00141 1.90109 A5 1.93512 -0.00100 0.00000 -0.00993 -0.00995 1.92517 A6 1.93060 -0.00056 0.00000 -0.00097 -0.00098 1.92962 A7 1.94113 -0.00093 0.00000 -0.00957 -0.00860 1.93253 A8 1.94437 0.00109 0.00000 0.00161 0.00072 1.94508 A9 1.80552 -0.00021 0.00000 0.00670 0.00698 1.81250 A10 1.95501 -0.00073 0.00000 -0.01303 -0.01284 1.94217 A11 1.88890 0.00142 0.00000 0.00475 0.00287 1.89177 A12 1.92240 -0.00059 0.00000 0.01167 0.01274 1.93513 A13 1.89531 0.00037 0.00000 -0.01048 -0.00796 1.88735 A14 1.90694 0.00069 0.00000 -0.00047 0.00066 1.90760 A15 2.00344 -0.00179 0.00000 -0.00303 -0.00930 1.99414 A16 1.88656 0.00002 0.00000 0.00333 0.00238 1.88894 A17 1.88922 0.00061 0.00000 0.00262 0.00397 1.89318 A18 1.87925 0.00018 0.00000 0.00858 0.01089 1.89013 A19 1.73871 -0.00072 0.00000 0.00295 0.00059 1.73931 A20 2.07278 0.00003 0.00000 -0.01057 -0.00923 2.06356 A21 2.02670 -0.00029 0.00000 0.00280 0.00271 2.02941 A22 1.89254 0.00027 0.00000 -0.01150 -0.01121 1.88134 A23 1.84117 -0.00019 0.00000 0.01668 0.01800 1.85918 A24 1.86983 0.00078 0.00000 0.00195 0.00126 1.87109 A25 2.66191 -0.00071 0.00000 0.02261 0.01996 2.68187 A26 1.91666 -0.00067 0.00000 -0.00669 -0.00670 1.90996 A27 1.93608 -0.00058 0.00000 0.00107 0.00107 1.93715 A28 1.93256 -0.00101 0.00000 -0.00433 -0.00434 1.92822 A29 1.89571 0.00069 0.00000 0.00318 0.00318 1.89890 A30 1.89170 0.00076 0.00000 0.00139 0.00136 1.89306 A31 1.89008 0.00089 0.00000 0.00569 0.00569 1.89577 A32 1.94758 -0.00109 0.00000 -0.00290 -0.00290 1.94468 A33 1.91572 -0.00056 0.00000 -0.00320 -0.00320 1.91252 A34 1.92159 -0.00045 0.00000 -0.00025 -0.00025 1.92133 A35 1.89575 0.00074 0.00000 0.00085 0.00084 1.89660 A36 1.88773 0.00086 0.00000 0.00253 0.00253 1.89026 A37 1.89439 0.00058 0.00000 0.00323 0.00323 1.89762 A38 1.91113 0.00029 0.00000 0.00886 0.00820 1.91934 A39 1.70565 0.00151 0.00000 0.02755 0.02602 1.73167 A40 1.95727 -0.00461 0.00000 -0.01388 -0.01388 1.94339 A41 1.79444 -0.00121 0.00000 0.00930 0.00930 1.80374 D1 -1.06117 0.00071 0.00000 0.04390 0.04318 -1.01799 D2 1.13335 -0.00012 0.00000 0.02068 0.02049 1.15384 D3 -3.08512 -0.00041 0.00000 0.03905 0.03996 -3.04516 D4 1.02566 0.00065 0.00000 0.04501 0.04427 1.06993 D5 -3.06301 -0.00018 0.00000 0.02178 0.02158 -3.04142 D6 -0.99830 -0.00047 0.00000 0.04015 0.04106 -0.95724 D7 3.13488 0.00062 0.00000 0.03954 0.03882 -3.10948 D8 -0.95379 -0.00021 0.00000 0.01632 0.01614 -0.93766 D9 1.11092 -0.00050 0.00000 0.03469 0.03561 1.14653 D10 1.77973 0.00050 0.00000 -0.15329 -0.15304 1.62669 D11 -0.27426 -0.00012 0.00000 -0.15104 -0.15173 -0.42599 D12 -2.38675 0.00036 0.00000 -0.15975 -0.15994 -2.54669 D13 -0.40886 0.00033 0.00000 -0.13808 -0.13794 -0.54680 D14 -2.46285 -0.00029 0.00000 -0.13583 -0.13663 -2.59948 D15 1.70785 0.00019 0.00000 -0.14454 -0.14484 1.56300 D16 -2.53147 0.00057 0.00000 -0.14763 -0.14762 -2.67909 D17 1.69772 -0.00005 0.00000 -0.14538 -0.14631 1.55141 D18 -0.41477 0.00043 0.00000 -0.15409 -0.15452 -0.56929 D19 3.12737 0.00043 0.00000 0.03872 0.03860 -3.11722 D20 -1.05331 0.00028 0.00000 0.03577 0.03565 -1.01766 D21 1.03102 0.00036 0.00000 0.03760 0.03748 1.06850 D22 -0.96900 -0.00051 0.00000 0.01731 0.01819 -0.95081 D23 1.13351 -0.00066 0.00000 0.01436 0.01524 1.14875 D24 -3.06535 -0.00058 0.00000 0.01619 0.01707 -3.04829 D25 1.13426 0.00040 0.00000 0.02267 0.02192 1.15618 D26 -3.04642 0.00025 0.00000 0.01972 0.01897 -3.02745 D27 -0.96209 0.00033 0.00000 0.02155 0.02080 -0.94130 D28 -3.08428 0.00031 0.00000 0.01907 0.01812 -3.06616 D29 1.13821 0.00084 0.00000 0.02454 0.02317 1.16138 D30 -1.00437 0.00118 0.00000 0.03025 0.02918 -0.97520 D31 -0.22077 0.00045 0.00000 0.16403 0.16283 -0.05795 D32 -2.26835 0.00062 0.00000 0.18117 0.18047 -2.08788 D33 1.74506 -0.00032 0.00000 0.18656 0.18556 1.93062 D34 1.89926 0.00018 0.00000 0.15044 0.14936 2.04862 D35 -0.14832 0.00034 0.00000 0.16758 0.16701 0.01869 D36 -2.41809 -0.00060 0.00000 0.17297 0.17209 -2.24600 D37 -2.34837 0.00062 0.00000 0.16027 0.16012 -2.18825 D38 1.88724 0.00078 0.00000 0.17740 0.17777 2.06501 D39 -0.38253 -0.00016 0.00000 0.18280 0.18285 -0.19968 D40 0.44018 0.00010 0.00000 -0.06837 -0.06970 0.37048 D41 2.61863 -0.00013 0.00000 -0.08393 -0.08470 2.53393 D42 -1.66623 0.00079 0.00000 -0.07872 -0.07961 -1.74584 D43 1.02582 -0.00043 0.00000 -0.02280 -0.02353 1.00229 D44 3.12149 -0.00038 0.00000 -0.02251 -0.02324 3.09825 D45 -1.06263 -0.00031 0.00000 -0.01751 -0.01826 -1.08089 D46 -0.93902 0.00029 0.00000 -0.01193 -0.01091 -0.94993 D47 1.15665 0.00034 0.00000 -0.01163 -0.01062 1.14603 D48 -3.02747 0.00040 0.00000 -0.00664 -0.00564 -3.03311 D49 -2.91847 -0.00001 0.00000 -0.02670 -0.02696 -2.94544 D50 -0.82280 0.00004 0.00000 -0.02640 -0.02668 -0.84948 D51 1.27626 0.00011 0.00000 -0.02141 -0.02169 1.25457 D52 -0.65680 0.00108 0.00000 -0.06815 -0.06714 -0.72394 D53 1.24932 -0.00005 0.00000 -0.05303 -0.05388 1.19544 D54 -3.01988 0.00052 0.00000 -0.05737 -0.05753 -3.07741 D55 0.20560 0.00038 0.00000 -0.05424 -0.05525 0.15034 D56 -1.01694 -0.00025 0.00000 0.07345 0.07534 -0.94160 D57 -0.95889 0.00152 0.00000 -0.22128 -0.22128 -1.18018 Item Value Threshold Converged? Maximum Force 0.017473 0.000450 NO RMS Force 0.003583 0.000300 NO Maximum Displacement 0.737144 0.001800 NO RMS Displacement 0.152929 0.001200 NO Predicted change in Energy=-2.511509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262357 0.916417 -0.912891 2 1 0 2.460040 0.590976 -1.933974 3 1 0 1.827652 1.914857 -0.945084 4 1 0 3.207322 0.959806 -0.372970 5 6 0 1.307552 -0.052274 -0.239231 6 6 0 -0.026904 -0.152213 -1.033481 7 1 0 0.053738 -0.988485 -1.728954 8 1 0 -0.170362 0.757887 -1.611043 9 6 0 -1.254347 -0.364645 -0.166187 10 1 0 -0.684953 -0.459160 0.997874 11 6 0 -2.070359 -1.609272 -0.380971 12 1 0 -1.436440 -2.485033 -0.250831 13 1 0 -2.893163 -1.663311 0.329151 14 1 0 -2.481326 -1.626942 -1.393000 15 6 0 1.944395 -1.423556 -0.053608 16 1 0 1.251336 -2.124525 0.407110 17 1 0 2.248292 -1.819415 -1.022775 18 1 0 2.824545 -1.344131 0.583280 19 8 0 1.035223 0.559311 1.026380 20 8 0 0.240253 -0.277282 1.795413 21 1 0 -1.054492 1.878567 0.903727 22 8 0 -2.143388 0.701282 -0.086116 23 8 0 -1.460529 1.932953 0.032957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089771 0.000000 3 H 1.089444 1.769316 0.000000 4 H 1.089200 1.769520 1.772830 0.000000 5 C 1.517838 2.148058 2.153680 2.156692 0.000000 6 C 2.529274 2.747382 2.778484 3.483257 1.556147 7 H 3.028632 2.885657 3.491507 3.947103 2.160512 8 H 2.535877 2.655401 2.402945 3.603102 2.173122 9 C 3.816529 4.223145 3.911717 4.658693 2.581906 10 H 3.772250 4.426002 3.965378 4.363769 2.380349 11 C 5.043261 5.270429 5.285093 5.869766 3.722179 12 H 5.068460 5.241884 5.522256 5.783283 3.667143 13 H 5.897207 6.233805 6.059130 6.677547 4.534810 14 H 5.403860 5.443244 5.595736 6.331859 4.262200 15 C 2.512955 2.803570 3.457363 2.716136 1.523299 16 H 3.465818 3.783593 4.298508 3.734635 2.171437 17 H 2.738075 2.585557 3.758692 3.010990 2.149819 18 H 2.768513 3.195946 3.735063 2.523700 2.155618 19 O 2.322531 3.285544 2.520340 2.614687 1.431771 20 O 3.584513 4.426020 3.851705 3.877599 2.308578 21 H 3.902219 4.697059 3.424349 4.542811 3.257875 22 O 4.487809 4.961682 4.240253 5.364626 3.535573 23 O 3.973393 4.587001 3.430601 4.785460 3.417233 6 7 8 9 10 6 C 0.000000 7 H 1.090659 0.000000 8 H 1.087401 1.764636 0.000000 9 C 1.517874 2.131315 2.126667 0.000000 10 H 2.157231 2.874272 2.924459 1.299300 0.000000 11 C 2.593164 2.591182 3.275135 1.503697 2.267890 12 H 2.835733 2.577815 3.737601 2.129874 2.495628 13 H 3.515057 3.657241 4.127978 2.148863 2.602569 14 H 2.885873 2.635724 3.327988 2.145679 3.210443 15 C 2.542142 2.563329 3.414161 3.371338 2.991512 16 H 2.756667 2.699555 3.795058 3.115172 2.621385 17 H 2.820673 2.450552 3.583076 3.888262 3.812774 18 H 3.487886 3.626332 4.266498 4.261274 3.643027 19 O 2.424336 3.309206 2.906694 2.741905 1.999275 20 O 2.844232 3.600244 3.583870 2.467658 1.234971 21 H 2.988775 4.047119 2.891657 2.493323 2.368626 22 O 2.470922 3.222048 2.494281 1.390326 2.156083 23 O 2.745994 3.732577 2.397509 2.315411 2.693471 11 12 13 14 15 11 C 0.000000 12 H 1.088920 0.000000 13 H 1.088209 1.770211 0.000000 14 H 1.092431 1.769930 1.771083 0.000000 15 C 4.032358 3.549039 4.858596 4.628427 0.000000 16 H 3.452567 2.790519 4.170812 4.173817 1.088094 17 H 4.371135 3.823113 5.318518 4.747989 1.090111 18 H 4.996016 4.489253 5.732246 5.669033 1.089311 19 O 4.040796 4.124126 4.567099 4.795749 2.434076 20 O 3.442350 3.445661 3.726835 4.403924 2.763498 21 H 3.853241 4.529889 4.031843 4.427121 4.562217 22 O 2.330437 3.267952 2.515137 2.691240 4.607164 23 O 3.618092 4.427156 3.882433 3.968404 4.781961 16 17 18 19 20 16 H 0.000000 17 H 1.769628 0.000000 18 H 1.764946 1.771263 0.000000 19 O 2.762820 3.365845 2.649737 0.000000 20 O 2.522297 3.788480 3.047294 1.386823 0.000000 21 H 4.646312 5.319292 5.053257 2.474346 2.668174 22 O 4.444391 5.149573 5.414071 3.370663 3.190530 23 O 4.894622 5.380538 5.422546 3.017045 3.299098 21 22 23 21 H 0.000000 22 O 1.884538 0.000000 23 O 0.962322 1.413324 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245084 0.946011 -0.923165 2 1 0 2.469875 0.576049 -1.923264 3 1 0 1.773011 1.923745 -1.013003 4 1 0 3.179759 1.054104 -0.374481 5 6 0 1.318360 -0.022939 -0.211721 6 6 0 0.000376 -0.215817 -1.016276 7 1 0 0.123041 -1.083223 -1.665964 8 1 0 -0.169397 0.656853 -1.642428 9 6 0 -1.230503 -0.430688 -0.154469 10 1 0 -0.674868 -0.442502 1.019972 11 6 0 -1.995095 -1.715621 -0.314005 12 1 0 -1.330091 -2.558096 -0.130291 13 1 0 -2.825451 -1.764810 0.387628 14 1 0 -2.390349 -1.801704 -1.328781 15 6 0 2.004439 -1.356904 0.053366 16 1 0 1.332091 -2.059530 0.541437 17 1 0 2.337296 -1.790308 -0.889878 18 1 0 2.871567 -1.210353 0.696180 19 8 0 1.004488 0.642327 1.016642 20 8 0 0.231026 -0.183633 1.818406 21 1 0 -1.132169 1.871031 0.798990 22 8 0 -2.160742 0.602506 -0.141418 23 8 0 -1.527307 1.864362 -0.078442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7973793 1.0376983 0.9211679 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 624.6602869497 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 = 624.6440422369 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 0.033124 0.005212 -0.024671 Ang= 4.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.147737920 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264307 0.000026826 -0.000313848 2 1 -0.000060923 0.000026592 0.000032579 3 1 0.000002626 0.000030013 -0.000074550 4 1 0.000019727 -0.000017325 -0.000004652 5 6 0.000898628 -0.000999512 -0.001616866 6 6 -0.000149976 -0.000539900 -0.000359650 7 1 0.000118998 0.000156073 -0.000263618 8 1 -0.000038062 0.000654049 0.000552403 9 6 -0.001284586 -0.000030505 -0.000216592 10 1 -0.000179018 0.000919544 0.000709340 11 6 0.000498543 -0.000456530 -0.000031723 12 1 -0.000044644 -0.000112784 -0.000068357 13 1 0.000069356 0.000042900 0.000057226 14 1 -0.000042420 -0.000040178 -0.000030537 15 6 -0.000138110 -0.000037210 0.000444604 16 1 0.000104980 -0.000051389 -0.000072416 17 1 -0.000000917 0.000101644 0.000021867 18 1 -0.000011535 -0.000015575 0.000053041 19 8 -0.000058743 0.001388609 -0.000022854 20 8 -0.000611363 -0.000856551 0.001186130 21 1 0.001908323 -0.000923082 0.004727478 22 8 -0.000431406 -0.001833519 -0.000508445 23 8 -0.000833784 0.002567809 -0.004200557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727478 RMS 0.001005341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005134771 RMS 0.000602874 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 --- -0.06264 -0.00171 0.00178 0.00196 0.00237 Eigenvalues --- 0.00317 0.00585 0.01260 0.02547 0.03202 Eigenvalues --- 0.03305 0.03587 0.03932 0.04336 0.04349 Eigenvalues --- 0.04396 0.04433 0.04493 0.04592 0.04752 Eigenvalues --- 0.05549 0.06408 0.06885 0.07591 0.08864 Eigenvalues --- 0.10322 0.11322 0.12034 0.12103 0.12380 Eigenvalues --- 0.13125 0.13745 0.14191 0.14303 0.14688 Eigenvalues --- 0.15203 0.15963 0.17437 0.17854 0.19869 Eigenvalues --- 0.21085 0.22642 0.23580 0.24316 0.26719 Eigenvalues --- 0.27523 0.28679 0.29974 0.30991 0.32264 Eigenvalues --- 0.32716 0.32959 0.33072 0.33130 0.33177 Eigenvalues --- 0.33353 0.33389 0.33426 0.33760 0.33851 Eigenvalues --- 0.34020 0.44664 0.48169 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 D57 1 0.71693 -0.63452 -0.12859 -0.09441 -0.08762 A25 D33 D39 R13 D36 1 -0.07356 0.06999 0.06141 0.06020 0.05899 RFO step: Lambda0=3.977659198D-06 Lambda=-2.15115495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12777186 RMS(Int)= 0.00398517 Iteration 2 RMS(Cart)= 0.00691443 RMS(Int)= 0.00097653 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00097651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 -0.00005 0.00000 0.00018 0.00018 2.05955 R2 2.05875 0.00003 0.00000 0.00011 0.00011 2.05886 R3 2.05829 0.00001 0.00000 0.00001 0.00001 2.05830 R4 2.86830 0.00035 0.00000 0.00055 0.00055 2.86885 R5 2.94069 -0.00009 0.00000 -0.01074 -0.01207 2.92862 R6 2.87862 0.00004 0.00000 -0.00026 -0.00026 2.87836 R7 2.70566 0.00134 0.00000 0.00953 0.00971 2.71537 R8 2.06105 0.00006 0.00000 0.00190 0.00190 2.06295 R9 2.05489 0.00026 0.00000 -0.00029 -0.00029 2.05460 R10 2.86837 0.00046 0.00000 0.00510 0.00407 2.87244 R11 2.45532 0.00070 0.00000 0.01156 0.01233 2.46766 R12 2.84158 0.00022 0.00000 -0.00001 -0.00001 2.84157 R13 2.62734 -0.00055 0.00000 -0.00395 -0.00395 2.62339 R14 2.33376 0.00021 0.00000 0.00012 0.00125 2.33501 R15 2.05776 0.00006 0.00000 0.00053 0.00053 2.05829 R16 2.05642 -0.00001 0.00000 0.00007 0.00007 2.05649 R17 2.06440 0.00004 0.00000 0.00034 0.00034 2.06474 R18 2.05620 -0.00007 0.00000 -0.00036 -0.00036 2.05584 R19 2.06001 -0.00006 0.00000 -0.00012 -0.00012 2.05989 R20 2.05850 0.00002 0.00000 -0.00003 -0.00003 2.05847 R21 2.62072 0.00148 0.00000 0.01157 0.01225 2.63297 R22 1.81853 0.00513 0.00000 0.01712 0.01712 1.83565 R23 2.67080 0.00200 0.00000 0.01736 0.01736 2.68815 A1 1.89482 -0.00004 0.00000 0.00027 0.00027 1.89509 A2 1.89545 0.00002 0.00000 0.00088 0.00088 1.89633 A3 1.91705 -0.00006 0.00000 -0.00037 -0.00038 1.91667 A4 1.90109 0.00000 0.00000 -0.00104 -0.00104 1.90005 A5 1.92517 0.00007 0.00000 -0.00047 -0.00047 1.92470 A6 1.92962 0.00001 0.00000 0.00074 0.00074 1.93035 A7 1.93253 -0.00009 0.00000 -0.00235 -0.00131 1.93122 A8 1.94508 -0.00019 0.00000 0.00012 -0.00064 1.94444 A9 1.81250 0.00028 0.00000 0.00208 0.00265 1.81515 A10 1.94217 0.00042 0.00000 0.00877 0.00905 1.95121 A11 1.89177 -0.00047 0.00000 -0.01473 -0.01676 1.87500 A12 1.93513 0.00002 0.00000 0.00512 0.00596 1.94110 A13 1.88735 -0.00004 0.00000 -0.00080 0.00160 1.88895 A14 1.90760 -0.00026 0.00000 -0.00468 -0.00332 1.90428 A15 1.99414 0.00023 0.00000 -0.01137 -0.01778 1.97636 A16 1.88894 0.00017 0.00000 0.00466 0.00368 1.89262 A17 1.89318 0.00000 0.00000 0.01315 0.01493 1.90811 A18 1.89013 -0.00010 0.00000 -0.00003 0.00182 1.89196 A19 1.73931 0.00043 0.00000 0.00340 0.00118 1.74049 A20 2.06356 -0.00062 0.00000 -0.00187 -0.00075 2.06281 A21 2.02941 -0.00020 0.00000 -0.00300 -0.00286 2.02654 A22 1.88134 0.00011 0.00000 0.00588 0.00648 1.88782 A23 1.85918 -0.00059 0.00000 -0.01279 -0.01173 1.84745 A24 1.87109 0.00081 0.00000 0.00699 0.00630 1.87739 A25 2.68187 -0.00023 0.00000 0.01743 0.01467 2.69654 A26 1.90996 0.00017 0.00000 -0.00165 -0.00165 1.90831 A27 1.93715 -0.00016 0.00000 0.00176 0.00176 1.93890 A28 1.92822 0.00007 0.00000 0.00123 0.00122 1.92944 A29 1.89890 -0.00002 0.00000 0.00035 0.00035 1.89925 A30 1.89306 -0.00010 0.00000 -0.00272 -0.00272 1.89034 A31 1.89577 0.00003 0.00000 0.00093 0.00093 1.89670 A32 1.94468 0.00019 0.00000 0.00688 0.00688 1.95156 A33 1.91252 -0.00014 0.00000 -0.00307 -0.00307 1.90945 A34 1.92133 0.00000 0.00000 -0.00104 -0.00104 1.92029 A35 1.89660 -0.00002 0.00000 -0.00064 -0.00064 1.89596 A36 1.89026 -0.00007 0.00000 -0.00258 -0.00258 1.88768 A37 1.89762 0.00004 0.00000 0.00035 0.00035 1.89796 A38 1.91934 0.00037 0.00000 0.00084 -0.00048 1.91886 A39 1.73167 -0.00036 0.00000 0.00529 0.00405 1.73572 A40 1.94339 -0.00084 0.00000 -0.01148 -0.01148 1.93191 A41 1.80374 -0.00125 0.00000 -0.00625 -0.00625 1.79749 D1 -1.01799 -0.00024 0.00000 0.01914 0.01843 -0.99956 D2 1.15384 0.00010 0.00000 0.02888 0.02875 1.18259 D3 -3.04516 0.00019 0.00000 0.03624 0.03709 -3.00808 D4 1.06993 -0.00029 0.00000 0.01895 0.01824 1.08817 D5 -3.04142 0.00006 0.00000 0.02869 0.02856 -3.01287 D6 -0.95724 0.00015 0.00000 0.03605 0.03689 -0.92035 D7 -3.10948 -0.00024 0.00000 0.01782 0.01711 -3.09237 D8 -0.93766 0.00011 0.00000 0.02756 0.02743 -0.91022 D9 1.14653 0.00020 0.00000 0.03493 0.03577 1.18229 D10 1.62669 -0.00024 0.00000 -0.17065 -0.17037 1.45632 D11 -0.42599 -0.00028 0.00000 -0.17318 -0.17384 -0.59983 D12 -2.54669 -0.00012 0.00000 -0.16185 -0.16181 -2.70850 D13 -0.54680 -0.00024 0.00000 -0.17546 -0.17519 -0.72199 D14 -2.59948 -0.00028 0.00000 -0.17799 -0.17866 -2.77814 D15 1.56300 -0.00012 0.00000 -0.16666 -0.16663 1.39638 D16 -2.67909 -0.00021 0.00000 -0.17758 -0.17710 -2.85619 D17 1.55141 -0.00025 0.00000 -0.18011 -0.18056 1.37085 D18 -0.56929 -0.00009 0.00000 -0.16879 -0.16853 -0.73782 D19 -3.11722 0.00010 0.00000 0.02684 0.02676 -3.09046 D20 -1.01766 0.00011 0.00000 0.02841 0.02833 -0.98933 D21 1.06850 0.00007 0.00000 0.02630 0.02621 1.09471 D22 -0.95081 0.00016 0.00000 0.03034 0.03129 -0.91952 D23 1.14875 0.00017 0.00000 0.03191 0.03286 1.18161 D24 -3.04829 0.00012 0.00000 0.02980 0.03075 -3.01754 D25 1.15618 -0.00014 0.00000 0.02106 0.02020 1.17638 D26 -3.02745 -0.00014 0.00000 0.02264 0.02177 -3.00568 D27 -0.94130 -0.00018 0.00000 0.02052 0.01965 -0.92164 D28 -3.06616 -0.00004 0.00000 0.04090 0.04007 -3.02609 D29 1.16138 0.00013 0.00000 0.04923 0.04778 1.20916 D30 -0.97520 -0.00009 0.00000 0.04482 0.04389 -0.93130 D31 -0.05795 0.00017 0.00000 0.16189 0.16113 0.10318 D32 -2.08788 0.00003 0.00000 0.15323 0.15273 -1.93514 D33 1.93062 -0.00034 0.00000 0.14759 0.14682 2.07744 D34 2.04862 0.00027 0.00000 0.16291 0.16212 2.21073 D35 0.01869 0.00013 0.00000 0.15425 0.15372 0.17241 D36 -2.24600 -0.00025 0.00000 0.14862 0.14781 -2.09820 D37 -2.18825 0.00042 0.00000 0.17558 0.17580 -2.01245 D38 2.06501 0.00028 0.00000 0.16692 0.16740 2.23241 D39 -0.19968 -0.00009 0.00000 0.16128 0.16149 -0.03819 D40 0.37048 -0.00002 0.00000 -0.06344 -0.06426 0.30622 D41 2.53393 -0.00047 0.00000 -0.06137 -0.06176 2.47217 D42 -1.74584 0.00023 0.00000 -0.05679 -0.05723 -1.80308 D43 1.00229 0.00009 0.00000 -0.02307 -0.02383 0.97846 D44 3.09825 0.00008 0.00000 -0.02259 -0.02335 3.07489 D45 -1.08089 0.00006 0.00000 -0.01944 -0.02020 -1.10109 D46 -0.94993 -0.00018 0.00000 -0.03048 -0.02951 -0.97944 D47 1.14603 -0.00019 0.00000 -0.03001 -0.02903 1.11700 D48 -3.03311 -0.00021 0.00000 -0.02686 -0.02588 -3.05899 D49 -2.94544 0.00005 0.00000 -0.02198 -0.02220 -2.96764 D50 -0.84948 0.00004 0.00000 -0.02151 -0.02172 -0.87120 D51 1.25457 0.00002 0.00000 -0.01836 -0.01857 1.23600 D52 -0.72394 -0.00076 0.00000 -0.09592 -0.09494 -0.81888 D53 1.19544 -0.00071 0.00000 -0.10135 -0.10225 1.09319 D54 -3.07741 -0.00049 0.00000 -0.09744 -0.09752 3.10826 D55 0.15034 -0.00016 0.00000 -0.05354 -0.05374 0.09661 D56 -0.94160 -0.00002 0.00000 0.05763 0.05944 -0.88216 D57 -1.18018 0.00003 0.00000 0.02159 0.02159 -1.15859 Item Value Threshold Converged? Maximum Force 0.005135 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.391373 0.001800 NO RMS Displacement 0.128794 0.001200 NO Predicted change in Energy=-1.284272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333240 0.836446 -0.962744 2 1 0 2.483969 0.480895 -1.981897 3 1 0 1.992391 1.870488 -1.002657 4 1 0 3.286186 0.799807 -0.436510 5 6 0 1.302554 -0.030611 -0.262298 6 6 0 -0.032819 -0.035532 -1.048750 7 1 0 0.041063 -0.781379 -1.842468 8 1 0 -0.180153 0.939823 -1.506006 9 6 0 -1.240142 -0.344836 -0.178586 10 1 0 -0.666559 -0.367827 0.994299 11 6 0 -1.944540 -1.657713 -0.381736 12 1 0 -1.230352 -2.471901 -0.266030 13 1 0 -2.746101 -1.788261 0.342650 14 1 0 -2.368956 -1.713708 -1.386990 15 6 0 1.827808 -1.441484 -0.030864 16 1 0 1.076413 -2.082988 0.424567 17 1 0 2.126521 -1.877605 -0.984158 18 1 0 2.694673 -1.413340 0.628163 19 8 0 1.066418 0.647078 0.982566 20 8 0 0.242128 -0.127301 1.796312 21 1 0 -1.249380 1.821490 1.024356 22 8 0 -2.211023 0.644812 -0.106547 23 8 0 -1.616900 1.915460 0.130105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089866 0.000000 3 H 1.089501 1.769612 0.000000 4 H 1.089207 1.770163 1.772227 0.000000 5 C 1.518132 2.148115 2.153644 2.157484 0.000000 6 C 2.523089 2.733437 2.781458 3.476841 1.549759 7 H 2.940297 2.753282 3.397846 3.873976 2.156838 8 H 2.573512 2.744928 2.416494 3.630280 2.164942 9 C 3.844398 4.219332 4.004500 4.675937 2.563406 10 H 3.778768 4.416321 4.008478 4.362886 2.360118 11 C 4.985760 5.171639 5.322891 5.779524 3.633917 12 H 4.912206 5.045729 5.457567 5.579629 3.517887 13 H 5.864541 6.156802 6.135927 6.610119 4.454987 14 H 5.365997 5.359205 5.658226 6.261135 4.192582 15 C 2.512534 2.816490 3.455521 2.704589 1.523160 16 H 3.468045 3.787581 4.301854 3.732969 2.176046 17 H 2.721997 2.585686 3.750538 2.968716 2.147415 18 H 2.779057 3.231862 3.733135 2.526151 2.154729 19 O 2.329148 3.290153 2.509038 2.639029 1.436910 20 O 3.593598 4.435157 3.858602 3.887328 2.317699 21 H 4.213555 4.977213 3.823645 4.873328 3.405602 22 O 4.628188 5.058335 4.469226 5.509284 3.581296 23 O 4.238183 4.830699 3.783140 5.060236 3.530493 6 7 8 9 10 6 C 0.000000 7 H 1.091666 0.000000 8 H 1.087248 1.767677 0.000000 9 C 1.520028 2.144892 2.129782 0.000000 10 H 2.164739 2.952795 2.863226 1.305827 0.000000 11 C 2.594428 2.616165 3.335302 1.503693 2.278270 12 H 2.825355 2.638090 3.778932 2.128885 2.516629 13 H 3.517094 3.681961 4.176609 2.150134 2.601302 14 H 2.896242 2.623908 3.441839 2.146689 3.221815 15 C 2.544548 2.628708 3.446531 3.261408 2.902683 16 H 2.755564 2.811686 3.800455 2.958276 2.510841 17 H 2.839041 2.507497 3.678447 3.785862 3.740991 18 H 3.485628 3.680358 4.284469 4.156358 3.539072 19 O 2.408428 3.327561 2.798683 2.766295 2.008327 20 O 2.859790 3.702562 3.496052 2.478844 1.235633 21 H 3.037486 4.081526 2.885016 2.477927 2.265765 22 O 2.468844 3.181091 2.483939 1.388237 2.150039 23 O 2.775857 3.729990 2.385994 2.312179 2.619804 11 12 13 14 15 11 C 0.000000 12 H 1.089199 0.000000 13 H 1.088245 1.770692 0.000000 14 H 1.092611 1.768567 1.771850 0.000000 15 C 3.794796 3.235646 4.602218 4.418825 0.000000 16 H 3.155494 2.439128 3.834734 3.910074 1.087905 17 H 4.121262 3.483890 5.050826 4.516464 1.090046 18 H 4.754146 4.162445 5.461144 5.458150 1.089294 19 O 4.029795 4.069666 4.568990 4.794779 2.443123 20 O 3.444934 3.452333 3.715028 4.412240 2.753186 21 H 3.816438 4.483154 3.966762 4.423310 4.607557 22 O 2.334173 3.271247 2.531390 2.688326 4.546484 23 O 3.624485 4.422135 3.877863 4.004751 4.812587 16 17 18 19 20 16 H 0.000000 17 H 1.769014 0.000000 18 H 1.763134 1.771417 0.000000 19 O 2.786526 3.371328 2.649932 0.000000 20 O 2.530302 3.787547 3.005569 1.393305 0.000000 21 H 4.584104 5.395752 5.116312 2.596903 2.572605 22 O 4.304673 5.093827 5.370441 3.453663 3.199215 23 O 4.829930 5.444458 5.469792 3.087988 3.225694 21 22 23 21 H 0.000000 22 O 1.894273 0.000000 23 O 0.971384 1.422509 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336151 0.813255 -0.987200 2 1 0 2.542737 0.333958 -1.943968 3 1 0 1.941311 1.810844 -1.176752 4 1 0 3.270020 0.903378 -0.433902 5 6 0 1.329416 -0.011237 -0.205265 6 6 0 0.025606 -0.199751 -1.021534 7 1 0 0.168552 -1.039490 -1.704278 8 1 0 -0.157847 0.695280 -1.610916 9 6 0 -1.193823 -0.460130 -0.152235 10 1 0 -0.662642 -0.292220 1.028798 11 6 0 -1.818064 -1.827447 -0.195373 12 1 0 -1.065364 -2.575486 0.050056 13 1 0 -2.637031 -1.906685 0.516873 14 1 0 -2.202170 -2.042303 -1.195422 15 6 0 1.921806 -1.345153 0.230347 16 1 0 1.190380 -1.962915 0.746994 17 1 0 2.278054 -1.886654 -0.646046 18 1 0 2.761454 -1.178221 0.903910 19 8 0 1.011943 0.811937 0.928890 20 8 0 0.202031 0.106407 1.816342 21 1 0 -1.364216 1.843402 0.744887 22 8 0 -2.218991 0.471546 -0.242859 23 8 0 -1.703707 1.795098 -0.163958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8015308 1.0297647 0.9158485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.7898603038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.7734319029 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998765 0.046950 0.007536 -0.014370 Ang= 5.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148286032 A.U. after 18 cycles NFock= 18 Conv=0.29D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042688 0.000067011 0.000069180 2 1 0.000012792 0.000058792 0.000088127 3 1 0.000072872 -0.000059547 -0.000112777 4 1 -0.000030917 0.000001861 -0.000004230 5 6 0.000503838 0.000608324 0.000391243 6 6 -0.000136691 -0.000875752 0.001240368 7 1 -0.000342564 -0.000177134 0.000011493 8 1 0.000188537 0.000422127 0.000659249 9 6 -0.000716569 0.000401528 -0.000807890 10 1 0.000263715 0.000392118 -0.000043035 11 6 0.000570621 -0.000330964 0.000176381 12 1 -0.000349502 -0.000042247 -0.000233006 13 1 0.000091786 0.000069704 0.000005584 14 1 -0.000001030 0.000111364 0.000078101 15 6 -0.000048252 0.000142596 0.000188355 16 1 0.000398466 0.000033466 0.000071715 17 1 -0.000015325 -0.000050254 -0.000033610 18 1 -0.000033434 0.000033268 -0.000079071 19 8 -0.000665950 -0.002269712 0.000553816 20 8 0.000668344 0.001639735 -0.002307996 21 1 -0.001438473 -0.000337991 -0.002731786 22 8 0.000966041 0.002364468 0.000886669 23 8 0.000084383 -0.002202760 0.001933119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731786 RMS 0.000819369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026660 RMS 0.000538306 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 --- -0.06264 0.00029 0.00192 0.00197 0.00240 Eigenvalues --- 0.00317 0.00610 0.01264 0.02545 0.03199 Eigenvalues --- 0.03303 0.03584 0.03929 0.04335 0.04350 Eigenvalues --- 0.04396 0.04433 0.04493 0.04592 0.04747 Eigenvalues --- 0.05542 0.06406 0.06882 0.07584 0.08861 Eigenvalues --- 0.10323 0.11333 0.12034 0.12103 0.12380 Eigenvalues --- 0.13121 0.13754 0.14191 0.14288 0.14690 Eigenvalues --- 0.15202 0.15956 0.17388 0.17837 0.19870 Eigenvalues --- 0.21080 0.22614 0.23502 0.24267 0.26697 Eigenvalues --- 0.27517 0.28672 0.30009 0.30996 0.32267 Eigenvalues --- 0.32716 0.32962 0.33083 0.33130 0.33177 Eigenvalues --- 0.33353 0.33389 0.33426 0.33760 0.33851 Eigenvalues --- 0.34021 0.44705 0.48209 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 D57 1 0.71729 -0.63453 -0.12702 -0.09477 -0.08751 A25 D33 D39 R13 D36 1 -0.07479 0.07212 0.06302 0.06017 0.06017 RFO step: Lambda0=1.489764207D-06 Lambda=-5.40233253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10785556 RMS(Int)= 0.00501639 Iteration 2 RMS(Cart)= 0.00593813 RMS(Int)= 0.00061744 Iteration 3 RMS(Cart)= 0.00004472 RMS(Int)= 0.00061682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 -0.00010 0.00000 -0.00013 -0.00013 2.05942 R2 2.05886 -0.00008 0.00000 -0.00072 -0.00072 2.05814 R3 2.05830 -0.00003 0.00000 0.00009 0.00009 2.05839 R4 2.86885 0.00003 0.00000 0.00100 0.00100 2.86986 R5 2.92862 0.00025 0.00000 -0.00215 -0.00279 2.92583 R6 2.87836 -0.00002 0.00000 0.00149 0.00149 2.87985 R7 2.71537 -0.00135 0.00000 -0.01178 -0.01133 2.70403 R8 2.06295 0.00009 0.00000 0.00192 0.00192 2.06487 R9 2.05460 0.00008 0.00000 -0.00035 -0.00035 2.05425 R10 2.87244 -0.00060 0.00000 -0.00546 -0.00596 2.86648 R11 2.46766 -0.00038 0.00000 0.02117 0.02142 2.48908 R12 2.84157 0.00002 0.00000 -0.00167 -0.00167 2.83990 R13 2.62339 0.00015 0.00000 0.00544 0.00544 2.62882 R14 2.33501 -0.00022 0.00000 -0.03248 -0.03210 2.30291 R15 2.05829 -0.00022 0.00000 -0.00127 -0.00127 2.05702 R16 2.05649 -0.00007 0.00000 0.00004 0.00004 2.05653 R17 2.06474 -0.00008 0.00000 0.00050 0.00050 2.06523 R18 2.05584 -0.00026 0.00000 -0.00074 -0.00074 2.05510 R19 2.05989 0.00005 0.00000 0.00021 0.00021 2.06010 R20 2.05847 -0.00007 0.00000 0.00001 0.00001 2.05848 R21 2.63297 -0.00213 0.00000 -0.01181 -0.01159 2.62138 R22 1.83565 -0.00303 0.00000 -0.01518 -0.01518 1.82047 R23 2.68815 -0.00297 0.00000 -0.01491 -0.01491 2.67325 A1 1.89509 -0.00009 0.00000 0.00173 0.00173 1.89681 A2 1.89633 -0.00001 0.00000 -0.00092 -0.00092 1.89541 A3 1.91667 0.00002 0.00000 0.00168 0.00168 1.91835 A4 1.90005 -0.00003 0.00000 -0.00092 -0.00092 1.89913 A5 1.92470 0.00014 0.00000 0.00015 0.00015 1.92486 A6 1.93035 -0.00004 0.00000 -0.00169 -0.00169 1.92866 A7 1.93122 0.00014 0.00000 -0.00450 -0.00381 1.92742 A8 1.94444 -0.00040 0.00000 -0.00509 -0.00551 1.93893 A9 1.81515 0.00024 0.00000 0.00042 0.00055 1.81570 A10 1.95121 0.00045 0.00000 0.00904 0.00913 1.96034 A11 1.87500 -0.00050 0.00000 -0.00759 -0.00883 1.86618 A12 1.94110 0.00005 0.00000 0.00696 0.00767 1.94877 A13 1.88895 0.00001 0.00000 0.00449 0.00616 1.89511 A14 1.90428 -0.00053 0.00000 -0.01558 -0.01515 1.88913 A15 1.97636 0.00085 0.00000 0.00249 -0.00108 1.97528 A16 1.89262 0.00036 0.00000 0.00425 0.00372 1.89634 A17 1.90811 -0.00045 0.00000 0.00197 0.00269 1.91080 A18 1.89196 -0.00024 0.00000 0.00247 0.00375 1.89571 A19 1.74049 -0.00085 0.00000 -0.02459 -0.02584 1.71465 A20 2.06281 0.00002 0.00000 0.00322 0.00393 2.06674 A21 2.02654 0.00055 0.00000 0.00841 0.00848 2.03502 A22 1.88782 0.00062 0.00000 0.00892 0.00892 1.89673 A23 1.84745 0.00008 0.00000 0.00680 0.00776 1.85521 A24 1.87739 -0.00040 0.00000 -0.00308 -0.00358 1.87381 A25 2.69654 -0.00039 0.00000 0.02773 0.02565 2.72219 A26 1.90831 0.00054 0.00000 0.00583 0.00582 1.91413 A27 1.93890 -0.00018 0.00000 0.00108 0.00107 1.93997 A28 1.92944 -0.00020 0.00000 -0.00297 -0.00297 1.92648 A29 1.89925 -0.00010 0.00000 0.00077 0.00076 1.90001 A30 1.89034 -0.00015 0.00000 -0.00310 -0.00310 1.88724 A31 1.89670 0.00009 0.00000 -0.00171 -0.00172 1.89499 A32 1.95156 0.00035 0.00000 0.00441 0.00440 1.95596 A33 1.90945 0.00000 0.00000 0.00382 0.00381 1.91326 A34 1.92029 -0.00014 0.00000 -0.00365 -0.00365 1.91664 A35 1.89596 -0.00009 0.00000 0.00026 0.00024 1.89619 A36 1.88768 -0.00015 0.00000 -0.00370 -0.00369 1.88399 A37 1.89796 0.00001 0.00000 -0.00131 -0.00131 1.89666 A38 1.91886 0.00008 0.00000 0.00615 0.00601 1.92487 A39 1.73572 0.00096 0.00000 0.02015 0.01870 1.75442 A40 1.93191 -0.00008 0.00000 -0.01376 -0.01376 1.91815 A41 1.79749 -0.00127 0.00000 -0.00989 -0.00989 1.78761 D1 -0.99956 -0.00028 0.00000 -0.01082 -0.01127 -1.01082 D2 1.18259 0.00011 0.00000 -0.00613 -0.00625 1.17634 D3 -3.00808 0.00010 0.00000 -0.00020 0.00037 -3.00771 D4 1.08817 -0.00029 0.00000 -0.00753 -0.00798 1.08019 D5 -3.01287 0.00010 0.00000 -0.00284 -0.00297 -3.01583 D6 -0.92035 0.00009 0.00000 0.00308 0.00366 -0.91669 D7 -3.09237 -0.00026 0.00000 -0.00968 -0.01013 -3.10250 D8 -0.91022 0.00013 0.00000 -0.00499 -0.00511 -0.91534 D9 1.18229 0.00013 0.00000 0.00093 0.00151 1.18380 D10 1.45632 -0.00001 0.00000 -0.10777 -0.10773 1.34859 D11 -0.59983 -0.00015 0.00000 -0.10674 -0.10720 -0.70703 D12 -2.70850 -0.00002 0.00000 -0.10051 -0.10066 -2.80916 D13 -0.72199 0.00008 0.00000 -0.10443 -0.10439 -0.82638 D14 -2.77814 -0.00006 0.00000 -0.10340 -0.10386 -2.88200 D15 1.39638 0.00007 0.00000 -0.09716 -0.09733 1.29905 D16 -2.85619 0.00008 0.00000 -0.11364 -0.11368 -2.96987 D17 1.37085 -0.00006 0.00000 -0.11260 -0.11315 1.25770 D18 -0.73782 0.00006 0.00000 -0.10637 -0.10662 -0.84444 D19 -3.09046 -0.00016 0.00000 -0.04297 -0.04308 -3.13354 D20 -0.98933 -0.00004 0.00000 -0.03725 -0.03735 -1.02668 D21 1.09471 -0.00011 0.00000 -0.03873 -0.03883 1.05588 D22 -0.91952 0.00006 0.00000 -0.04593 -0.04542 -0.96493 D23 1.18161 0.00017 0.00000 -0.04021 -0.03968 1.14193 D24 -3.01754 0.00010 0.00000 -0.04169 -0.04116 -3.05870 D25 1.17638 -0.00024 0.00000 -0.04466 -0.04509 1.13129 D26 -3.00568 -0.00013 0.00000 -0.03895 -0.03936 -3.04504 D27 -0.92164 -0.00020 0.00000 -0.04042 -0.04084 -0.96248 D28 -3.02609 -0.00042 0.00000 -0.02172 -0.02240 -3.04849 D29 1.20916 -0.00047 0.00000 -0.01344 -0.01448 1.19468 D30 -0.93130 -0.00073 0.00000 -0.02395 -0.02469 -0.95600 D31 0.10318 0.00006 0.00000 0.12896 0.12784 0.23102 D32 -1.93514 -0.00013 0.00000 0.13344 0.13282 -1.80233 D33 2.07744 -0.00014 0.00000 0.12541 0.12459 2.20203 D34 2.21073 0.00031 0.00000 0.13773 0.13689 2.34763 D35 0.17241 0.00012 0.00000 0.14221 0.14187 0.31428 D36 -2.09820 0.00011 0.00000 0.13418 0.13364 -1.96455 D37 -2.01245 0.00035 0.00000 0.14536 0.14508 -1.86737 D38 2.23241 0.00016 0.00000 0.14983 0.15006 2.38247 D39 -0.03819 0.00015 0.00000 0.14181 0.14183 0.10364 D40 0.30622 0.00006 0.00000 -0.09494 -0.09546 0.21076 D41 2.47217 -0.00008 0.00000 -0.10005 -0.10044 2.37173 D42 -1.80308 -0.00022 0.00000 -0.09607 -0.09644 -1.89952 D43 0.97846 -0.00043 0.00000 -0.06124 -0.06175 0.91671 D44 3.07489 -0.00032 0.00000 -0.05581 -0.05632 3.01858 D45 -1.10109 -0.00046 0.00000 -0.05925 -0.05975 -1.16085 D46 -0.97944 0.00019 0.00000 -0.03818 -0.03748 -1.01692 D47 1.11700 0.00031 0.00000 -0.03275 -0.03205 1.08495 D48 -3.05899 0.00016 0.00000 -0.03619 -0.03549 -3.09447 D49 -2.96764 -0.00001 0.00000 -0.04892 -0.04912 -3.01676 D50 -0.87120 0.00010 0.00000 -0.04350 -0.04368 -0.91489 D51 1.23600 -0.00004 0.00000 -0.04693 -0.04712 1.18888 D52 -0.81888 0.00017 0.00000 -0.06173 -0.06120 -0.88008 D53 1.09319 -0.00055 0.00000 -0.08329 -0.08368 1.00951 D54 3.10826 0.00002 0.00000 -0.07119 -0.07132 3.03693 D55 0.09661 -0.00021 0.00000 -0.00970 -0.00973 0.08688 D56 -0.88216 -0.00021 0.00000 0.06307 0.06430 -0.81786 D57 -1.15859 -0.00012 0.00000 -0.18585 -0.18585 -1.34444 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.646263 0.001800 NO RMS Displacement 0.107806 0.001200 NO Predicted change in Energy=-3.773802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387491 0.767492 -0.987332 2 1 0 2.511790 0.392702 -2.003078 3 1 0 2.107278 1.818852 -1.035309 4 1 0 3.340113 0.681310 -0.466224 5 6 0 1.314034 -0.031273 -0.269002 6 6 0 -0.025502 0.046537 -1.041506 7 1 0 0.029142 -0.624977 -1.901761 8 1 0 -0.151578 1.064203 -1.402293 9 6 0 -1.227281 -0.317979 -0.190760 10 1 0 -0.642820 -0.277377 0.988933 11 6 0 -1.848086 -1.674275 -0.373781 12 1 0 -1.081854 -2.442630 -0.287690 13 1 0 -2.616715 -1.858524 0.374276 14 1 0 -2.300753 -1.754976 -1.365221 15 6 0 1.764274 -1.468186 -0.034509 16 1 0 1.003447 -2.057206 0.472322 17 1 0 1.991969 -1.941036 -0.990025 18 1 0 2.662211 -1.477837 0.582090 19 8 0 1.125503 0.670827 0.963484 20 8 0 0.246341 -0.022529 1.782376 21 1 0 -1.591368 1.827968 1.111829 22 8 0 -2.262803 0.609837 -0.145486 23 8 0 -1.748392 1.890889 0.163445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089797 0.000000 3 H 1.089118 1.770342 0.000000 4 H 1.089252 1.769557 1.771367 0.000000 5 C 1.518662 2.149743 2.153933 2.156773 0.000000 6 C 2.518977 2.735380 2.773065 3.472931 1.548281 7 H 2.887379 2.685047 3.322903 3.837926 2.160864 8 H 2.589807 2.811652 2.409689 3.635208 2.152309 9 C 3.857376 4.215474 4.049518 4.683540 2.558633 10 H 3.765656 4.399171 4.006841 4.347450 2.339283 11 C 4.927351 5.092694 5.318314 5.698662 3.565030 12 H 4.778152 4.888348 5.374916 5.417072 3.399304 13 H 5.813090 6.084521 6.150296 6.530008 4.382173 14 H 5.337160 5.308480 5.684349 6.209916 4.152051 15 C 2.508890 2.810151 3.453096 2.699997 1.523949 16 H 3.467721 3.795360 4.302932 3.720263 2.179548 17 H 2.737256 2.596694 3.761928 2.994755 2.150968 18 H 2.753191 3.194469 3.713770 2.494079 2.152785 19 O 2.325433 3.286279 2.505398 2.636034 1.430912 20 O 3.588863 4.431065 3.846183 3.888833 2.312616 21 H 4.621948 5.347760 4.276712 5.303261 3.715485 22 O 4.728508 5.127819 4.620726 5.612544 3.635937 23 O 4.437549 5.008747 4.038365 5.268060 3.641452 6 7 8 9 10 6 C 0.000000 7 H 1.092682 0.000000 8 H 1.087063 1.770721 0.000000 9 C 1.516877 2.144848 2.129643 0.000000 10 H 2.146785 2.988055 2.785520 1.317163 0.000000 11 C 2.594006 2.638132 3.381603 1.502809 2.293683 12 H 2.807146 2.672714 3.795475 2.131827 2.551635 13 H 3.513984 3.701695 4.216092 2.150133 2.602709 14 H 2.920104 2.644463 3.545151 2.143982 3.236369 15 C 2.551809 2.684830 3.457501 3.208861 2.873945 16 H 2.788575 2.938847 3.819877 2.905294 2.478886 17 H 2.832541 2.532975 3.714326 3.692792 3.691362 18 H 3.490499 3.718862 4.279854 4.131672 3.539754 19 O 2.394689 3.330276 2.717091 2.801001 2.006665 20 O 2.837777 3.739382 3.388428 2.480345 1.218649 21 H 3.203480 4.210073 2.996188 2.536609 2.312427 22 O 2.475010 3.140427 2.498656 1.391113 2.167579 23 O 2.796765 3.708678 2.384275 2.296980 2.570039 11 12 13 14 15 11 C 0.000000 12 H 1.088528 0.000000 13 H 1.088268 1.770643 0.000000 14 H 1.092874 1.766255 1.770989 0.000000 15 C 3.634106 3.018954 4.417299 4.286897 0.000000 16 H 2.998961 2.252698 3.626935 3.792841 1.087511 17 H 3.898326 3.192689 4.807088 4.313103 1.090158 18 H 4.614657 3.962999 5.296713 5.338524 1.089302 19 O 4.016219 4.016400 4.555105 4.800689 2.445280 20 O 3.429854 3.450530 3.681129 4.404137 2.774007 21 H 3.812958 4.522860 3.896863 4.413217 4.841389 22 O 2.332654 3.276036 2.547197 2.661115 4.532972 23 O 3.606792 4.407628 3.854418 3.991773 4.864298 16 17 18 19 20 16 H 0.000000 17 H 1.768935 0.000000 18 H 1.760459 1.770684 0.000000 19 O 2.774581 3.374728 2.669024 0.000000 20 O 2.535618 3.796589 3.065132 1.387174 0.000000 21 H 4.715571 5.609232 5.413123 2.956750 2.692795 22 O 4.261829 5.032224 5.398472 3.565690 3.226815 23 O 4.822394 5.477632 5.565698 3.223025 3.203290 21 22 23 21 H 0.000000 22 O 1.874968 0.000000 23 O 0.963352 1.414621 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383408 0.767121 -1.009232 2 1 0 2.586294 0.233476 -1.937519 3 1 0 2.020782 1.764857 -1.252552 4 1 0 3.313914 0.858191 -0.450364 5 6 0 1.345784 0.013657 -0.195621 6 6 0 0.042790 -0.163869 -1.012852 7 1 0 0.193171 -0.967570 -1.737701 8 1 0 -0.148700 0.759970 -1.552813 9 6 0 -1.164407 -0.479801 -0.150428 10 1 0 -0.642221 -0.182268 1.021628 11 6 0 -1.662789 -1.896970 -0.109399 12 1 0 -0.841286 -2.567317 0.136895 13 1 0 -2.448618 -2.015522 0.634069 14 1 0 -2.059483 -2.189274 -1.084881 15 6 0 1.900292 -1.314524 0.305257 16 1 0 1.166842 -1.871394 0.883728 17 1 0 2.211251 -1.924634 -0.542985 18 1 0 2.765541 -1.136611 0.942648 19 8 0 1.041844 0.900370 0.885522 20 8 0 0.184221 0.285088 1.785614 21 1 0 -1.764516 1.819439 0.737123 22 8 0 -2.273300 0.345891 -0.304656 23 8 0 -1.880695 1.701773 -0.211932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8231923 1.0136370 0.9030326 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 622.9352440187 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 = 622.9187999527 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 0.025464 0.002877 -0.017444 Ang= 3.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148011032 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022024 -0.000007972 0.000046555 2 1 -0.000017913 0.000062508 0.000090285 3 1 0.000069950 0.000110175 -0.000204994 4 1 -0.000073346 0.000069594 0.000019635 5 6 0.000535374 -0.000918767 -0.001782638 6 6 -0.000168781 -0.000206256 0.000065099 7 1 -0.000084644 -0.000085050 0.000047151 8 1 -0.000278413 0.000144087 0.000091846 9 6 -0.002165123 -0.000022117 -0.000611114 10 1 0.000530152 0.000919694 0.001608376 11 6 0.000523604 -0.000411676 -0.000224462 12 1 -0.000438471 -0.000054897 -0.000200889 13 1 0.000034843 0.000109098 -0.000015430 14 1 -0.000059967 0.000048046 -0.000001032 15 6 0.000230949 0.000174151 0.000691626 16 1 0.000536308 0.000235129 0.000170792 17 1 -0.000097883 0.000117512 -0.000051340 18 1 0.000072439 -0.000002367 -0.000077417 19 8 0.000525494 0.001635245 0.000234632 20 8 -0.001600538 -0.002626325 0.000556355 21 1 0.001528296 -0.000381248 0.003218543 22 8 0.001640845 -0.002313254 -0.000135230 23 8 -0.001221153 0.003404690 -0.003536351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536351 RMS 0.001038062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441584 RMS 0.000669649 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06257 0.00060 0.00193 0.00231 0.00258 Eigenvalues --- 0.00325 0.00728 0.01342 0.02556 0.03214 Eigenvalues --- 0.03298 0.03582 0.03928 0.04335 0.04350 Eigenvalues --- 0.04396 0.04432 0.04493 0.04592 0.04746 Eigenvalues --- 0.05527 0.06404 0.06881 0.07575 0.08860 Eigenvalues --- 0.10348 0.11334 0.12034 0.12103 0.12380 Eigenvalues --- 0.13114 0.13740 0.14189 0.14269 0.14691 Eigenvalues --- 0.15206 0.15946 0.17323 0.17805 0.19869 Eigenvalues --- 0.21069 0.22599 0.23411 0.24209 0.26686 Eigenvalues --- 0.27508 0.28652 0.30004 0.31002 0.32272 Eigenvalues --- 0.32717 0.32966 0.33096 0.33132 0.33178 Eigenvalues --- 0.33353 0.33388 0.33428 0.33760 0.33852 Eigenvalues --- 0.34021 0.44737 0.48282 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71911 -0.63562 -0.12399 -0.08946 -0.07742 D57 D33 R13 A19 D39 1 -0.07317 0.06433 0.05962 0.05792 0.05313 RFO step: Lambda0=5.706550475D-05 Lambda=-9.49636742D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06199612 RMS(Int)= 0.00216269 Iteration 2 RMS(Cart)= 0.00223462 RMS(Int)= 0.00017292 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00017285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00011 0.00000 -0.00020 -0.00020 2.05922 R2 2.05814 0.00010 0.00000 0.00051 0.00051 2.05864 R3 2.05839 -0.00006 0.00000 -0.00028 -0.00028 2.05811 R4 2.86986 0.00012 0.00000 -0.00020 -0.00020 2.86965 R5 2.92583 0.00054 0.00000 0.00168 0.00155 2.92737 R6 2.87985 -0.00016 0.00000 -0.00300 -0.00300 2.87684 R7 2.70403 0.00129 0.00000 0.01135 0.01140 2.71543 R8 2.06487 0.00001 0.00000 -0.00107 -0.00107 2.06380 R9 2.05425 0.00014 0.00000 0.00071 0.00071 2.05497 R10 2.86648 -0.00027 0.00000 0.00357 0.00357 2.87005 R11 2.48908 0.00107 0.00000 -0.02738 -0.02727 2.46181 R12 2.83990 0.00031 0.00000 0.00119 0.00119 2.84108 R13 2.62882 -0.00099 0.00000 -0.00419 -0.00419 2.62463 R14 2.30291 -0.00082 0.00000 0.02898 0.02907 2.33198 R15 2.05702 -0.00029 0.00000 -0.00086 -0.00086 2.05616 R16 2.05653 -0.00005 0.00000 -0.00008 -0.00008 2.05645 R17 2.06523 0.00002 0.00000 -0.00030 -0.00030 2.06493 R18 2.05510 -0.00042 0.00000 -0.00133 -0.00133 2.05376 R19 2.06010 -0.00003 0.00000 -0.00007 -0.00007 2.06002 R20 2.05848 0.00002 0.00000 0.00006 0.00006 2.05854 R21 2.62138 0.00214 0.00000 0.00424 0.00416 2.62554 R22 1.82047 0.00344 0.00000 0.01117 0.01117 1.83164 R23 2.67325 0.00278 0.00000 0.00982 0.00982 2.68306 A1 1.89681 -0.00014 0.00000 -0.00242 -0.00241 1.89440 A2 1.89541 0.00003 0.00000 0.00016 0.00016 1.89557 A3 1.91835 -0.00003 0.00000 -0.00183 -0.00183 1.91652 A4 1.89913 -0.00008 0.00000 0.00009 0.00009 1.89921 A5 1.92486 0.00026 0.00000 0.00351 0.00351 1.92837 A6 1.92866 -0.00004 0.00000 0.00040 0.00040 1.92906 A7 1.92742 -0.00049 0.00000 -0.00146 -0.00125 1.92617 A8 1.93893 -0.00043 0.00000 0.00080 0.00068 1.93961 A9 1.81570 0.00064 0.00000 0.00205 0.00208 1.81778 A10 1.96034 0.00123 0.00000 0.00987 0.00982 1.97016 A11 1.86618 -0.00044 0.00000 -0.00336 -0.00360 1.86257 A12 1.94877 -0.00058 0.00000 -0.00881 -0.00864 1.94012 A13 1.89511 0.00018 0.00000 0.00582 0.00607 1.90118 A14 1.88913 -0.00031 0.00000 -0.00654 -0.00638 1.88275 A15 1.97528 0.00052 0.00000 0.01038 0.00952 1.98480 A16 1.89634 0.00014 0.00000 0.00023 0.00014 1.89649 A17 1.91080 -0.00004 0.00000 0.00503 0.00510 1.91590 A18 1.89571 -0.00051 0.00000 -0.01534 -0.01503 1.88067 A19 1.71465 0.00013 0.00000 0.01629 0.01604 1.73069 A20 2.06674 0.00042 0.00000 -0.00262 -0.00249 2.06425 A21 2.03502 -0.00094 0.00000 -0.00901 -0.00902 2.02601 A22 1.89673 -0.00036 0.00000 -0.00088 -0.00087 1.89587 A23 1.85521 0.00024 0.00000 -0.00654 -0.00634 1.84887 A24 1.87381 0.00046 0.00000 0.00349 0.00337 1.87718 A25 2.72219 0.00029 0.00000 -0.01669 -0.01738 2.70482 A26 1.91413 0.00061 0.00000 0.00141 0.00141 1.91554 A27 1.93997 -0.00023 0.00000 -0.00136 -0.00137 1.93861 A28 1.92648 -0.00013 0.00000 -0.00122 -0.00122 1.92526 A29 1.90001 -0.00011 0.00000 0.00046 0.00046 1.90047 A30 1.88724 -0.00020 0.00000 0.00161 0.00161 1.88885 A31 1.89499 0.00005 0.00000 -0.00081 -0.00081 1.89417 A32 1.95596 0.00024 0.00000 -0.00137 -0.00137 1.95458 A33 1.91326 -0.00021 0.00000 -0.00101 -0.00101 1.91225 A34 1.91664 -0.00004 0.00000 -0.00006 -0.00006 1.91659 A35 1.89619 0.00011 0.00000 0.00240 0.00240 1.89859 A36 1.88399 -0.00016 0.00000 0.00081 0.00081 1.88480 A37 1.89666 0.00006 0.00000 -0.00071 -0.00072 1.89594 A38 1.92487 -0.00038 0.00000 -0.00336 -0.00388 1.92099 A39 1.75442 -0.00047 0.00000 -0.00756 -0.00841 1.74601 A40 1.91815 0.00206 0.00000 0.01127 0.01127 1.92942 A41 1.78761 0.00032 0.00000 0.00447 0.00447 1.79208 D1 -1.01082 -0.00047 0.00000 -0.01866 -0.01873 -1.02955 D2 1.17634 0.00045 0.00000 -0.00635 -0.00640 1.16994 D3 -3.00771 -0.00008 0.00000 -0.01520 -0.01509 -3.02280 D4 1.08019 -0.00050 0.00000 -0.02060 -0.02067 1.05953 D5 -3.01583 0.00042 0.00000 -0.00829 -0.00834 -3.02417 D6 -0.91669 -0.00011 0.00000 -0.01714 -0.01703 -0.93373 D7 -3.10250 -0.00046 0.00000 -0.01794 -0.01801 -3.12050 D8 -0.91534 0.00046 0.00000 -0.00563 -0.00568 -0.92102 D9 1.18380 -0.00007 0.00000 -0.01449 -0.01437 1.16943 D10 1.34859 -0.00008 0.00000 0.04085 0.04084 1.38943 D11 -0.70703 -0.00018 0.00000 0.04099 0.04089 -0.66614 D12 -2.80916 0.00035 0.00000 0.05824 0.05822 -2.75094 D13 -0.82638 -0.00006 0.00000 0.03363 0.03361 -0.79277 D14 -2.88200 -0.00015 0.00000 0.03378 0.03367 -2.84834 D15 1.29905 0.00038 0.00000 0.05103 0.05099 1.35005 D16 -2.96987 0.00020 0.00000 0.04076 0.04076 -2.92911 D17 1.25770 0.00010 0.00000 0.04090 0.04082 1.29851 D18 -0.84444 0.00063 0.00000 0.05816 0.05815 -0.78629 D19 -3.13354 -0.00012 0.00000 -0.03969 -0.03974 3.10991 D20 -1.02668 0.00002 0.00000 -0.03825 -0.03830 -1.06497 D21 1.05588 -0.00005 0.00000 -0.03979 -0.03983 1.01605 D22 -0.96493 -0.00017 0.00000 -0.03363 -0.03347 -0.99840 D23 1.14193 -0.00003 0.00000 -0.03219 -0.03203 1.10990 D24 -3.05870 -0.00010 0.00000 -0.03373 -0.03356 -3.09226 D25 1.13129 -0.00029 0.00000 -0.03728 -0.03741 1.09388 D26 -3.04504 -0.00015 0.00000 -0.03585 -0.03597 -3.08101 D27 -0.96248 -0.00022 0.00000 -0.03738 -0.03750 -0.99998 D28 -3.04849 -0.00037 0.00000 0.00555 0.00528 -3.04321 D29 1.19468 0.00008 0.00000 0.00771 0.00730 1.20198 D30 -0.95600 -0.00079 0.00000 0.00319 0.00289 -0.95311 D31 0.23102 -0.00064 0.00000 -0.05403 -0.05420 0.17682 D32 -1.80233 -0.00048 0.00000 -0.06286 -0.06297 -1.86530 D33 2.20203 -0.00063 0.00000 -0.05520 -0.05538 2.14664 D34 2.34763 -0.00008 0.00000 -0.03599 -0.03610 2.31153 D35 0.31428 0.00008 0.00000 -0.04481 -0.04487 0.26941 D36 -1.96455 -0.00006 0.00000 -0.03716 -0.03728 -2.00183 D37 -1.86737 -0.00023 0.00000 -0.04179 -0.04179 -1.90916 D38 2.38247 -0.00007 0.00000 -0.05062 -0.05056 2.33190 D39 0.10364 -0.00021 0.00000 -0.04297 -0.04298 0.06066 D40 0.21076 -0.00020 0.00000 -0.01840 -0.01860 0.19216 D41 2.37173 0.00020 0.00000 -0.01350 -0.01359 2.35814 D42 -1.89952 0.00070 0.00000 -0.01323 -0.01333 -1.91285 D43 0.91671 0.00017 0.00000 -0.01306 -0.01315 0.90356 D44 3.01858 0.00028 0.00000 -0.01243 -0.01252 3.00606 D45 -1.16085 0.00011 0.00000 -0.01517 -0.01526 -1.17610 D46 -1.01692 0.00001 0.00000 -0.03165 -0.03152 -1.04844 D47 1.08495 0.00012 0.00000 -0.03102 -0.03089 1.05406 D48 -3.09447 -0.00005 0.00000 -0.03376 -0.03363 -3.12810 D49 -3.01676 -0.00034 0.00000 -0.02538 -0.02542 -3.04218 D50 -0.91489 -0.00022 0.00000 -0.02474 -0.02479 -0.93968 D51 1.18888 -0.00039 0.00000 -0.02748 -0.02753 1.16135 D52 -0.88008 0.00120 0.00000 0.02489 0.02500 -0.85508 D53 1.00951 0.00106 0.00000 0.03633 0.03625 1.04577 D54 3.03693 0.00100 0.00000 0.03377 0.03374 3.07067 D55 0.08688 0.00122 0.00000 0.07884 0.07860 0.16548 D56 -0.81786 -0.00095 0.00000 -0.05658 -0.05658 -0.87444 D57 -1.34444 0.00174 0.00000 0.15214 0.15214 -1.19231 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.385853 0.001800 NO RMS Displacement 0.062130 0.001200 NO Predicted change in Energy=-4.924592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357401 0.801377 -0.971450 2 1 0 2.509044 0.426776 -1.983430 3 1 0 2.035607 1.840431 -1.031283 4 1 0 3.306386 0.757642 -0.438846 5 6 0 1.309956 -0.039465 -0.263036 6 6 0 -0.029534 0.001058 -1.040102 7 1 0 0.029230 -0.690018 -1.883713 8 1 0 -0.161741 1.009486 -1.424967 9 6 0 -1.241143 -0.331574 -0.186870 10 1 0 -0.678150 -0.316095 0.987826 11 6 0 -1.905819 -1.665730 -0.383232 12 1 0 -1.163562 -2.458941 -0.321827 13 1 0 -2.668829 -1.837901 0.373347 14 1 0 -2.376467 -1.713665 -1.368226 15 6 0 1.813136 -1.456281 -0.024243 16 1 0 1.086006 -2.061643 0.510514 17 1 0 2.030838 -1.932353 -0.980444 18 1 0 2.727700 -1.428565 0.566900 19 8 0 1.088325 0.648500 0.978894 20 8 0 0.234246 -0.090991 1.787638 21 1 0 -1.387183 1.817487 1.050652 22 8 0 -2.240506 0.631969 -0.143424 23 8 0 -1.688500 1.910305 0.134103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089691 0.000000 3 H 1.089387 1.768940 0.000000 4 H 1.089106 1.769454 1.771522 0.000000 5 C 1.518554 2.148243 2.156567 2.156854 0.000000 6 C 2.518468 2.741438 2.765533 3.473080 1.549099 7 H 2.911506 2.721516 3.339964 3.863044 2.165658 8 H 2.568086 2.790076 2.381973 3.614383 2.148552 9 C 3.853397 4.226893 4.020911 4.682938 2.568898 10 H 3.781809 4.420230 4.011468 4.366330 2.365110 11 C 4.960611 5.141034 5.314882 5.748296 3.605606 12 H 4.842403 4.957451 5.405794 5.508224 3.460580 13 H 5.834146 6.123196 6.134723 6.565036 4.412492 14 H 5.375163 5.369188 5.675520 6.266252 4.196916 15 C 2.508076 2.805104 3.454263 2.702434 1.522360 16 H 3.465479 3.799609 4.301751 3.712107 2.176635 17 H 2.753180 2.607710 3.773129 3.025958 2.148806 18 H 2.734279 3.161374 3.703987 2.475057 2.151370 19 O 2.331902 3.292867 2.521676 2.634710 1.436943 20 O 3.593977 4.434382 3.862849 3.887859 2.316261 21 H 4.375304 5.130333 4.006304 5.037010 3.528258 22 O 4.674941 5.097642 4.531425 5.556175 3.615372 23 O 4.338350 4.929927 3.902816 5.158079 3.598619 6 7 8 9 10 6 C 0.000000 7 H 1.092117 0.000000 8 H 1.087441 1.770659 0.000000 9 C 1.518765 2.149792 2.120480 0.000000 10 H 2.152622 2.980930 2.800967 1.302733 0.000000 11 C 2.594245 2.635882 3.359137 1.503437 2.282211 12 H 2.802416 2.644112 3.774990 2.133055 2.557852 13 H 3.513615 3.700200 4.198457 2.149686 2.579977 14 H 2.925070 2.664762 3.510525 2.143534 3.223114 15 C 2.559538 2.688328 3.455745 3.258839 2.920756 16 H 2.811330 2.954735 3.838593 2.982468 2.527255 17 H 2.826087 2.523039 3.695865 3.728017 3.718198 18 H 3.496944 3.719234 4.273231 4.186082 3.607574 19 O 2.396901 3.332842 2.733409 2.783159 2.012699 20 O 2.841507 3.725545 3.418872 2.476557 1.234033 21 H 3.084458 4.111485 2.878066 2.484201 2.249188 22 O 2.467890 3.150866 2.471060 1.388894 2.149303 23 O 2.788575 3.712661 2.360755 2.308500 2.589692 11 12 13 14 15 11 C 0.000000 12 H 1.088071 0.000000 13 H 1.088227 1.770533 0.000000 14 H 1.092712 1.766783 1.770307 0.000000 15 C 3.742107 3.155093 4.515719 4.407415 0.000000 16 H 3.147467 2.431295 3.763996 3.954677 1.086805 17 H 3.990616 3.303826 4.891681 4.429733 1.090118 18 H 4.735873 4.122309 5.415491 5.466124 1.089333 19 O 4.021933 4.052044 4.545886 4.805578 2.441667 20 O 3.431087 3.465674 3.671479 4.405493 2.764022 21 H 3.802342 4.496837 3.932330 4.393028 4.702659 22 O 2.334297 3.278011 2.559447 2.649646 4.561469 23 O 3.619791 4.424222 3.881666 3.982895 4.860085 16 17 18 19 20 16 H 0.000000 17 H 1.769852 0.000000 18 H 1.760433 1.770223 0.000000 19 O 2.750321 3.374631 2.677964 0.000000 20 O 2.498002 3.778972 3.081658 1.389375 0.000000 21 H 4.632070 5.465301 5.263377 2.738580 2.610454 22 O 4.329996 5.051804 5.425259 3.512974 3.221190 23 O 4.859624 5.462756 5.553214 3.164898 3.230529 21 22 23 21 H 0.000000 22 O 1.886645 0.000000 23 O 0.969262 1.419816 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349984 0.812567 -0.997893 2 1 0 2.565020 0.311353 -1.941275 3 1 0 1.956444 1.804976 -1.214726 4 1 0 3.279621 0.917432 -0.440283 5 6 0 1.340839 0.002597 -0.203172 6 6 0 0.031110 -0.169930 -1.012216 7 1 0 0.170275 -0.966806 -1.745934 8 1 0 -0.159414 0.760813 -1.541314 9 6 0 -1.183609 -0.470406 -0.151508 10 1 0 -0.666359 -0.245871 1.022864 11 6 0 -1.742686 -1.865889 -0.171099 12 1 0 -0.947857 -2.583217 0.022774 13 1 0 -2.518332 -1.987289 0.582475 14 1 0 -2.172459 -2.088555 -1.150760 15 6 0 1.935911 -1.323450 0.249672 16 1 0 1.235367 -1.901022 0.846995 17 1 0 2.222081 -1.911865 -0.622242 18 1 0 2.823953 -1.142424 0.854038 19 8 0 1.025057 0.840251 0.920848 20 8 0 0.197678 0.159316 1.805232 21 1 0 -1.529318 1.814491 0.760075 22 8 0 -2.250812 0.410164 -0.272757 23 8 0 -1.802963 1.753399 -0.167747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8124058 1.0176372 0.9070621 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 622.9762802062 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 = 622.9598904157 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.019409 -0.003011 0.007215 Ang= -2.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148371804 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061453 0.000211123 0.000197449 2 1 0.000009065 -0.000045965 -0.000005853 3 1 -0.000036350 -0.000065906 0.000031376 4 1 0.000019718 0.000003229 0.000001435 5 6 -0.000316551 0.000246684 0.000617581 6 6 -0.000084769 0.000923629 0.000332330 7 1 -0.000049900 -0.000386062 0.000348126 8 1 0.000141527 -0.000274986 -0.000654033 9 6 0.000780214 -0.000050843 0.000023695 10 1 -0.000158341 -0.000819395 -0.000826717 11 6 -0.000356819 0.000293811 -0.000019057 12 1 0.000375550 -0.000046990 0.000159510 13 1 -0.000062125 -0.000047521 -0.000043745 14 1 0.000084338 -0.000000410 -0.000021792 15 6 0.000042820 -0.000052950 -0.000445439 16 1 -0.000458807 -0.000131999 -0.000051248 17 1 0.000023085 -0.000030696 -0.000018868 18 1 -0.000010490 -0.000038489 0.000030817 19 8 -0.000167647 -0.000857153 0.000329830 20 8 0.001133818 0.001092932 0.000006642 21 1 -0.000349911 0.000118106 -0.001172774 22 8 -0.000467420 0.000898763 0.000286718 23 8 -0.000029552 -0.000938914 0.000894019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172774 RMS 0.000432178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227790 RMS 0.000299983 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06298 0.00103 0.00180 0.00203 0.00238 Eigenvalues --- 0.00327 0.00736 0.01388 0.02553 0.03301 Eigenvalues --- 0.03435 0.03583 0.03933 0.04337 0.04353 Eigenvalues --- 0.04396 0.04441 0.04494 0.04598 0.04750 Eigenvalues --- 0.05531 0.06408 0.06883 0.07585 0.08879 Eigenvalues --- 0.10369 0.11425 0.12037 0.12103 0.12380 Eigenvalues --- 0.13114 0.13749 0.14193 0.14296 0.14691 Eigenvalues --- 0.15208 0.15965 0.17366 0.17822 0.19902 Eigenvalues --- 0.21091 0.22620 0.23524 0.24243 0.26751 Eigenvalues --- 0.27514 0.28664 0.30043 0.31019 0.32278 Eigenvalues --- 0.32720 0.32969 0.33103 0.33133 0.33180 Eigenvalues --- 0.33355 0.33390 0.33430 0.33760 0.33854 Eigenvalues --- 0.34026 0.44785 0.48290 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71926 -0.63570 -0.12450 -0.08898 -0.07852 D33 A19 R13 D57 D39 1 0.06160 0.06053 0.05948 -0.05571 0.05147 RFO step: Lambda0=1.063645779D-05 Lambda=-1.51690980D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02066708 RMS(Int)= 0.00023739 Iteration 2 RMS(Cart)= 0.00025844 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00002 0.00000 0.00011 0.00011 2.05932 R2 2.05864 -0.00005 0.00000 -0.00021 -0.00021 2.05843 R3 2.05811 0.00002 0.00000 0.00012 0.00012 2.05823 R4 2.86965 -0.00010 0.00000 -0.00030 -0.00030 2.86935 R5 2.92737 -0.00008 0.00000 0.00254 0.00252 2.92990 R6 2.87684 0.00003 0.00000 0.00131 0.00131 2.87815 R7 2.71543 -0.00034 0.00000 -0.00504 -0.00505 2.71037 R8 2.06380 -0.00003 0.00000 -0.00020 -0.00020 2.06360 R9 2.05497 -0.00004 0.00000 -0.00025 -0.00025 2.05472 R10 2.87005 -0.00021 0.00000 -0.00111 -0.00113 2.86892 R11 2.46181 -0.00018 0.00000 0.01155 0.01156 2.47337 R12 2.84108 -0.00020 0.00000 -0.00049 -0.00049 2.84060 R13 2.62463 0.00066 0.00000 0.00066 0.00066 2.62529 R14 2.33198 0.00069 0.00000 -0.01058 -0.01056 2.32142 R15 2.05616 0.00030 0.00000 0.00127 0.00127 2.05743 R16 2.05645 0.00002 0.00000 0.00000 0.00000 2.05645 R17 2.06493 -0.00002 0.00000 -0.00002 -0.00002 2.06491 R18 2.05376 0.00035 0.00000 0.00158 0.00158 2.05534 R19 2.06002 0.00004 0.00000 0.00002 0.00002 2.06005 R20 2.05854 0.00001 0.00000 -0.00003 -0.00003 2.05851 R21 2.62554 -0.00114 0.00000 -0.00292 -0.00289 2.62264 R22 1.83164 -0.00123 0.00000 -0.00442 -0.00442 1.82722 R23 2.68306 -0.00094 0.00000 -0.00464 -0.00464 2.67842 A1 1.89440 0.00005 0.00000 0.00082 0.00082 1.89522 A2 1.89557 0.00000 0.00000 -0.00005 -0.00005 1.89552 A3 1.91652 -0.00002 0.00000 0.00071 0.00071 1.91723 A4 1.89921 0.00003 0.00000 0.00051 0.00051 1.89972 A5 1.92837 -0.00009 0.00000 -0.00162 -0.00162 1.92675 A6 1.92906 0.00003 0.00000 -0.00033 -0.00033 1.92873 A7 1.92617 0.00023 0.00000 0.00266 0.00266 1.92883 A8 1.93961 0.00044 0.00000 0.00287 0.00286 1.94247 A9 1.81778 -0.00045 0.00000 -0.00340 -0.00340 1.81438 A10 1.97016 -0.00086 0.00000 -0.01255 -0.01255 1.95761 A11 1.86257 0.00049 0.00000 0.00888 0.00887 1.87144 A12 1.94012 0.00018 0.00000 0.00262 0.00264 1.94276 A13 1.90118 -0.00013 0.00000 -0.00807 -0.00811 1.89307 A14 1.88275 0.00035 0.00000 0.01031 0.01030 1.89305 A15 1.98480 -0.00032 0.00000 0.00037 0.00018 1.98498 A16 1.89649 -0.00011 0.00000 -0.00147 -0.00142 1.89507 A17 1.91590 -0.00011 0.00000 -0.01109 -0.01109 1.90481 A18 1.88067 0.00034 0.00000 0.01049 0.01045 1.89112 A19 1.73069 -0.00011 0.00000 -0.00134 -0.00140 1.72929 A20 2.06425 -0.00017 0.00000 -0.00168 -0.00170 2.06256 A21 2.02601 0.00041 0.00000 0.00460 0.00462 2.03063 A22 1.89587 -0.00001 0.00000 -0.00686 -0.00683 1.88904 A23 1.84887 0.00017 0.00000 0.00408 0.00408 1.85295 A24 1.87718 -0.00025 0.00000 0.00065 0.00064 1.87782 A25 2.70482 0.00008 0.00000 0.00280 0.00273 2.70754 A26 1.91554 -0.00041 0.00000 -0.00398 -0.00398 1.91157 A27 1.93861 0.00019 0.00000 0.00138 0.00137 1.93998 A28 1.92526 0.00001 0.00000 0.00134 0.00134 1.92659 A29 1.90047 0.00009 0.00000 -0.00032 -0.00033 1.90015 A30 1.88885 0.00016 0.00000 0.00064 0.00064 1.88948 A31 1.89417 -0.00002 0.00000 0.00097 0.00097 1.89514 A32 1.95458 -0.00030 0.00000 -0.00345 -0.00345 1.95113 A33 1.91225 0.00004 0.00000 -0.00035 -0.00036 1.91189 A34 1.91659 0.00014 0.00000 0.00292 0.00292 1.91950 A35 1.89859 0.00002 0.00000 -0.00162 -0.00163 1.89696 A36 1.88480 0.00014 0.00000 0.00181 0.00182 1.88662 A37 1.89594 -0.00003 0.00000 0.00080 0.00080 1.89674 A38 1.92099 0.00003 0.00000 0.00207 0.00201 1.92300 A39 1.74601 0.00010 0.00000 -0.00128 -0.00132 1.74469 A40 1.92942 0.00007 0.00000 -0.00174 -0.00174 1.92768 A41 1.79208 0.00002 0.00000 0.00119 0.00119 1.79327 D1 -1.02955 0.00035 0.00000 0.00045 0.00045 -1.02910 D2 1.16994 -0.00027 0.00000 -0.01179 -0.01180 1.15814 D3 -3.02280 -0.00009 0.00000 -0.00922 -0.00921 -3.03201 D4 1.05953 0.00034 0.00000 0.00090 0.00090 1.06042 D5 -3.02417 -0.00027 0.00000 -0.01134 -0.01135 -3.03552 D6 -0.93373 -0.00010 0.00000 -0.00877 -0.00876 -0.94249 D7 -3.12050 0.00034 0.00000 0.00026 0.00026 -3.12024 D8 -0.92102 -0.00027 0.00000 -0.01198 -0.01198 -0.93300 D9 1.16943 -0.00010 0.00000 -0.00940 -0.00940 1.16003 D10 1.38943 0.00036 0.00000 0.04355 0.04354 1.43296 D11 -0.66614 0.00037 0.00000 0.04395 0.04396 -0.62218 D12 -2.75094 -0.00011 0.00000 0.02347 0.02347 -2.72747 D13 -0.79277 0.00024 0.00000 0.04710 0.04708 -0.74569 D14 -2.84834 0.00025 0.00000 0.04750 0.04751 -2.80083 D15 1.35005 -0.00023 0.00000 0.02702 0.02701 1.37706 D16 -2.92911 0.00021 0.00000 0.04552 0.04555 -2.88355 D17 1.29851 0.00021 0.00000 0.04592 0.04598 1.34449 D18 -0.78629 -0.00026 0.00000 0.02544 0.02548 -0.76081 D19 3.10991 0.00008 0.00000 0.02041 0.02040 3.13031 D20 -1.06497 -0.00006 0.00000 0.01586 0.01586 -1.04912 D21 1.01605 0.00001 0.00000 0.01840 0.01840 1.03445 D22 -0.99840 0.00008 0.00000 0.01662 0.01663 -0.98177 D23 1.10990 -0.00006 0.00000 0.01207 0.01208 1.12198 D24 -3.09226 0.00001 0.00000 0.01461 0.01463 -3.07763 D25 1.09388 0.00025 0.00000 0.02124 0.02122 1.11510 D26 -3.08101 0.00011 0.00000 0.01669 0.01668 -3.06433 D27 -0.99998 0.00018 0.00000 0.01923 0.01922 -0.98076 D28 -3.04321 0.00024 0.00000 -0.00358 -0.00360 -3.04680 D29 1.20198 -0.00003 0.00000 -0.00886 -0.00888 1.19310 D30 -0.95311 0.00059 0.00000 -0.00083 -0.00086 -0.95397 D31 0.17682 0.00023 0.00000 -0.02692 -0.02688 0.14994 D32 -1.86530 0.00040 0.00000 -0.01685 -0.01683 -1.88212 D33 2.14664 0.00052 0.00000 -0.02116 -0.02115 2.12549 D34 2.31153 -0.00026 0.00000 -0.04543 -0.04539 2.26614 D35 0.26941 -0.00008 0.00000 -0.03535 -0.03533 0.23408 D36 -2.00183 0.00003 0.00000 -0.03967 -0.03965 -2.04149 D37 -1.90916 -0.00025 0.00000 -0.04728 -0.04727 -1.95644 D38 2.33190 -0.00007 0.00000 -0.03721 -0.03722 2.29469 D39 0.06066 0.00004 0.00000 -0.04153 -0.04154 0.01912 D40 0.19216 0.00011 0.00000 0.02815 0.02817 0.22033 D41 2.35814 -0.00015 0.00000 0.02265 0.02268 2.38082 D42 -1.91285 -0.00036 0.00000 0.02221 0.02223 -1.89062 D43 0.90356 -0.00010 0.00000 0.01579 0.01578 0.91934 D44 3.00606 -0.00014 0.00000 0.01365 0.01364 3.01970 D45 -1.17610 -0.00005 0.00000 0.01666 0.01665 -1.15945 D46 -1.04844 0.00015 0.00000 0.02337 0.02337 -1.02507 D47 1.05406 0.00011 0.00000 0.02123 0.02123 1.07529 D48 -3.12810 0.00021 0.00000 0.02424 0.02425 -3.10385 D49 -3.04218 0.00009 0.00000 0.02169 0.02170 -3.02048 D50 -0.93968 0.00004 0.00000 0.01955 0.01956 -0.92012 D51 1.16135 0.00014 0.00000 0.02256 0.02257 1.18392 D52 -0.85508 0.00000 0.00000 0.01249 0.01251 -0.84257 D53 1.04577 0.00016 0.00000 0.01554 0.01552 1.06129 D54 3.07067 0.00011 0.00000 0.00997 0.00997 3.08065 D55 0.16548 -0.00047 0.00000 -0.01401 -0.01397 0.15151 D56 -0.87444 0.00058 0.00000 0.00110 0.00109 -0.87335 D57 -1.19231 0.00006 0.00000 -0.01809 -0.01809 -1.21040 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.085264 0.001800 NO RMS Displacement 0.020672 0.001200 NO Predicted change in Energy=-7.332630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351193 0.816819 -0.961108 2 1 0 2.511890 0.448053 -1.973895 3 1 0 2.017033 1.852041 -1.017459 4 1 0 3.298116 0.781506 -0.424102 5 6 0 1.310051 -0.037876 -0.260360 6 6 0 -0.029045 -0.012248 -1.041393 7 1 0 0.032699 -0.735137 -1.857548 8 1 0 -0.160809 0.979798 -1.466509 9 6 0 -1.241816 -0.330443 -0.185369 10 1 0 -0.670228 -0.326990 0.992072 11 6 0 -1.916575 -1.659963 -0.376749 12 1 0 -1.179323 -2.457076 -0.296552 13 1 0 -2.689981 -1.819219 0.372062 14 1 0 -2.374329 -1.715385 -1.367399 15 6 0 1.817970 -1.456292 -0.037187 16 1 0 1.082408 -2.072714 0.474609 17 1 0 2.050879 -1.915635 -0.997990 18 1 0 2.723134 -1.436516 0.568535 19 8 0 1.088476 0.638440 0.984882 20 8 0 0.237789 -0.106510 1.789549 21 1 0 -1.370984 1.832371 1.039867 22 8 0 -2.233971 0.640766 -0.136544 23 8 0 -1.668139 1.914024 0.123367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089747 0.000000 3 H 1.089277 1.769417 0.000000 4 H 1.089168 1.769520 1.771805 0.000000 5 C 1.518397 2.148662 2.155182 2.156525 0.000000 6 C 2.521771 2.745503 2.768137 3.475787 1.550434 7 H 2.930458 2.749520 3.367020 3.875296 2.160743 8 H 2.567518 2.771915 2.388609 3.618024 2.157287 9 C 3.850674 4.230270 4.009452 4.680214 2.569677 10 H 3.775208 4.418543 4.000971 4.356841 2.360863 11 C 4.968879 5.158091 5.312057 5.758125 3.613284 12 H 4.860511 4.987816 5.413400 5.527399 3.471430 13 H 5.842899 6.140317 6.129021 6.576849 4.424183 14 H 5.376587 5.378051 5.668602 6.269043 4.196930 15 C 2.510974 2.803371 3.456245 2.710770 1.523054 16 H 3.467059 3.793792 4.301569 3.723387 2.175447 17 H 2.749155 2.598450 3.767879 3.026469 2.149164 18 H 2.748757 3.171777 3.718677 2.497108 2.154081 19 O 2.326618 3.288878 2.518812 2.624540 1.434268 20 O 3.589586 4.431996 3.857581 3.880003 2.314429 21 H 4.346245 5.106448 3.963791 5.004799 3.518005 22 O 4.662041 5.092759 4.507131 5.541343 3.610537 23 O 4.305227 4.901043 3.858215 5.123086 3.581449 6 7 8 9 10 6 C 0.000000 7 H 1.092012 0.000000 8 H 1.087309 1.769565 0.000000 9 C 1.518169 2.141110 2.127587 0.000000 10 H 2.155262 2.963280 2.830517 1.308851 0.000000 11 C 2.592196 2.616818 3.352406 1.503179 2.281199 12 H 2.802697 2.621218 3.770713 2.130455 2.541062 13 H 3.513343 3.682307 4.196612 2.150434 2.586612 14 H 2.916729 2.644790 3.489055 2.144259 3.224702 15 C 2.550521 2.649711 3.448632 3.263707 2.919902 16 H 2.789105 2.886167 3.825096 2.978774 2.527262 17 H 2.819725 2.491077 3.673501 3.743665 3.726736 18 H 3.492119 3.690020 4.277512 4.184805 3.595182 19 O 2.403754 3.328782 2.772464 2.781812 2.006276 20 O 2.845051 3.706555 3.455555 2.477837 1.228444 21 H 3.087890 4.117941 2.910898 2.489107 2.270724 22 O 2.471210 3.161133 2.486312 1.389246 2.157689 23 O 2.784568 3.719534 2.381707 2.305364 2.602426 11 12 13 14 15 11 C 0.000000 12 H 1.088743 0.000000 13 H 1.088227 1.770873 0.000000 14 H 1.092702 1.767727 1.770915 0.000000 15 C 3.755477 3.170585 4.541016 4.405901 0.000000 16 H 3.144690 2.420300 3.782287 3.933155 1.087641 17 H 4.023928 3.349534 4.935797 4.445112 1.090131 18 H 4.740294 4.125420 5.430182 5.459829 1.089317 19 O 4.020823 4.045641 4.548887 4.802575 2.442272 20 O 3.427440 3.447490 3.676204 4.402040 2.766921 21 H 3.808000 4.496900 3.939522 4.403204 4.705824 22 O 2.334907 3.276357 2.553068 2.661983 4.563524 23 O 3.617350 4.418347 3.878546 3.986690 4.851574 16 17 18 19 20 16 H 0.000000 17 H 1.769508 0.000000 18 H 1.762258 1.770730 0.000000 19 O 2.758763 3.373619 2.674116 0.000000 20 O 2.511654 3.785578 3.071926 1.387843 0.000000 21 H 4.646326 5.468963 5.260188 2.734490 2.628580 22 O 4.328378 5.063320 5.420805 3.506601 3.221468 23 O 4.856230 5.454799 5.541441 3.157253 3.239025 21 22 23 21 H 0.000000 22 O 1.883776 0.000000 23 O 0.966923 1.417359 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341804 0.830566 -0.986325 2 1 0 2.563377 0.342557 -1.935168 3 1 0 1.938549 1.821462 -1.191348 4 1 0 3.269377 0.937321 -0.425525 5 6 0 1.338674 0.002794 -0.202710 6 6 0 0.029397 -0.175091 -1.013879 7 1 0 0.170055 -0.994077 -1.722377 8 1 0 -0.156080 0.738757 -1.573095 9 6 0 -1.187674 -0.464554 -0.153769 10 1 0 -0.659554 -0.261540 1.026472 11 6 0 -1.761035 -1.853843 -0.179837 12 1 0 -0.973343 -2.576501 0.026726 13 1 0 -2.547373 -1.968157 0.563697 14 1 0 -2.178629 -2.074843 -1.165114 15 6 0 1.935968 -1.331678 0.224042 16 1 0 1.227550 -1.926696 0.795933 17 1 0 2.234009 -1.896924 -0.659165 18 1 0 2.815652 -1.164372 0.844346 19 8 0 1.026799 0.821337 0.933005 20 8 0 0.202239 0.129966 1.809485 21 1 0 -1.510248 1.827194 0.762469 22 8 0 -2.246163 0.428606 -0.262711 23 8 0 -1.779893 1.763422 -0.163902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8100195 1.0199763 0.9085182 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1616866677 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.1452758725 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004820 -0.000490 0.002080 Ang= -0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148420657 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014222 -0.000138506 -0.000141501 2 1 -0.000030180 0.000025047 -0.000008140 3 1 0.000032009 0.000016962 0.000006848 4 1 -0.000011231 -0.000031378 -0.000006869 5 6 -0.000034853 -0.000249397 -0.000268629 6 6 0.000079651 0.000045514 -0.000127636 7 1 0.000105775 0.000090913 -0.000142905 8 1 -0.000167700 0.000080809 0.000215385 9 6 -0.000445862 0.000048010 0.000058021 10 1 0.000311050 0.000007707 0.000302821 11 6 0.000143500 -0.000102998 0.000006950 12 1 -0.000112190 -0.000001668 0.000006590 13 1 -0.000011090 0.000049666 -0.000025036 14 1 0.000033270 -0.000019262 -0.000026387 15 6 -0.000045120 0.000024522 0.000147781 16 1 0.000107563 0.000019588 -0.000036489 17 1 0.000055338 0.000049655 0.000021852 18 1 -0.000053601 0.000002575 0.000065998 19 8 0.000408642 0.000526266 -0.000169461 20 8 -0.000765792 -0.000425143 0.000123836 21 1 0.000322876 -0.000171820 0.000776135 22 8 0.000352728 -0.000574975 0.000072173 23 8 -0.000260561 0.000727914 -0.000851337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851337 RMS 0.000257976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849065 RMS 0.000141156 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06307 0.00058 0.00195 0.00236 0.00299 Eigenvalues --- 0.00389 0.00725 0.01398 0.02552 0.03301 Eigenvalues --- 0.03450 0.03584 0.03934 0.04337 0.04353 Eigenvalues --- 0.04396 0.04442 0.04494 0.04599 0.04746 Eigenvalues --- 0.05536 0.06408 0.06883 0.07589 0.08885 Eigenvalues --- 0.10398 0.11432 0.12038 0.12103 0.12381 Eigenvalues --- 0.13118 0.13753 0.14193 0.14302 0.14692 Eigenvalues --- 0.15208 0.15968 0.17381 0.17837 0.19921 Eigenvalues --- 0.21093 0.22626 0.23566 0.24254 0.26784 Eigenvalues --- 0.27516 0.28667 0.30048 0.31022 0.32280 Eigenvalues --- 0.32722 0.32970 0.33106 0.33134 0.33180 Eigenvalues --- 0.33356 0.33390 0.33431 0.33760 0.33854 Eigenvalues --- 0.34027 0.44816 0.48323 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71941 -0.63570 -0.12437 -0.09164 -0.07824 D33 D39 A19 R13 D36 1 0.06747 0.06081 0.05967 0.05955 0.05851 RFO step: Lambda0=3.394252618D-06 Lambda=-4.08596876D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01506541 RMS(Int)= 0.00016593 Iteration 2 RMS(Cart)= 0.00017259 RMS(Int)= 0.00002021 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00001 0.00000 -0.00007 -0.00007 2.05925 R2 2.05843 0.00001 0.00000 0.00011 0.00011 2.05854 R3 2.05823 -0.00001 0.00000 -0.00002 -0.00002 2.05821 R4 2.86935 -0.00002 0.00000 -0.00010 -0.00010 2.86925 R5 2.92990 -0.00004 0.00000 -0.00145 -0.00143 2.92847 R6 2.87815 -0.00004 0.00000 -0.00033 -0.00033 2.87782 R7 2.71037 0.00023 0.00000 0.00183 0.00186 2.71224 R8 2.06360 0.00005 0.00000 0.00007 0.00007 2.06368 R9 2.05472 0.00001 0.00000 0.00019 0.00019 2.05490 R10 2.86892 0.00009 0.00000 0.00138 0.00138 2.87030 R11 2.47337 0.00007 0.00000 -0.00916 -0.00919 2.46418 R12 2.84060 0.00005 0.00000 0.00049 0.00049 2.84108 R13 2.62529 -0.00031 0.00000 -0.00087 -0.00087 2.62443 R14 2.32142 -0.00040 0.00000 0.00927 0.00925 2.33067 R15 2.05743 -0.00007 0.00000 -0.00040 -0.00040 2.05703 R16 2.05645 -0.00002 0.00000 -0.00008 -0.00008 2.05637 R17 2.06491 0.00001 0.00000 -0.00007 -0.00007 2.06484 R18 2.05534 -0.00010 0.00000 -0.00062 -0.00062 2.05473 R19 2.06005 -0.00003 0.00000 -0.00006 -0.00006 2.05998 R20 2.05851 -0.00001 0.00000 -0.00008 -0.00008 2.05843 R21 2.62264 0.00064 0.00000 0.00231 0.00231 2.62495 R22 1.82722 0.00085 0.00000 0.00295 0.00295 1.83017 R23 2.67842 0.00051 0.00000 0.00193 0.00193 2.68034 A1 1.89522 -0.00002 0.00000 -0.00050 -0.00050 1.89472 A2 1.89552 0.00002 0.00000 0.00022 0.00022 1.89574 A3 1.91723 0.00000 0.00000 -0.00050 -0.00050 1.91673 A4 1.89972 0.00000 0.00000 -0.00008 -0.00008 1.89964 A5 1.92675 0.00005 0.00000 0.00037 0.00037 1.92712 A6 1.92873 -0.00004 0.00000 0.00047 0.00047 1.92920 A7 1.92883 -0.00008 0.00000 -0.00034 -0.00033 1.92850 A8 1.94247 -0.00010 0.00000 -0.00122 -0.00123 1.94125 A9 1.81438 0.00012 0.00000 0.00214 0.00214 1.81652 A10 1.95761 0.00020 0.00000 0.00326 0.00326 1.96087 A11 1.87144 -0.00008 0.00000 -0.00212 -0.00213 1.86931 A12 1.94276 -0.00007 0.00000 -0.00191 -0.00189 1.94087 A13 1.89307 -0.00003 0.00000 0.00074 0.00077 1.89384 A14 1.89305 0.00005 0.00000 -0.00041 -0.00042 1.89262 A15 1.98498 -0.00001 0.00000 -0.00095 -0.00101 1.98397 A16 1.89507 0.00002 0.00000 0.00111 0.00110 1.89617 A17 1.90481 0.00008 0.00000 0.00375 0.00375 1.90857 A18 1.89112 -0.00011 0.00000 -0.00415 -0.00413 1.88699 A19 1.72929 0.00010 0.00000 0.00141 0.00135 1.73064 A20 2.06256 0.00002 0.00000 -0.00036 -0.00034 2.06222 A21 2.03063 -0.00014 0.00000 -0.00182 -0.00182 2.02881 A22 1.88904 -0.00007 0.00000 0.00480 0.00480 1.89385 A23 1.85295 -0.00002 0.00000 -0.00290 -0.00286 1.85009 A24 1.87782 0.00010 0.00000 -0.00059 -0.00060 1.87721 A25 2.70754 0.00008 0.00000 -0.00362 -0.00374 2.70381 A26 1.91157 0.00013 0.00000 0.00225 0.00225 1.91382 A27 1.93998 -0.00007 0.00000 -0.00173 -0.00173 1.93825 A28 1.92659 -0.00001 0.00000 -0.00020 -0.00020 1.92639 A29 1.90015 -0.00002 0.00000 -0.00014 -0.00014 1.90000 A30 1.88948 -0.00005 0.00000 -0.00038 -0.00038 1.88910 A31 1.89514 0.00002 0.00000 0.00021 0.00021 1.89535 A32 1.95113 0.00009 0.00000 0.00294 0.00294 1.95407 A33 1.91189 -0.00002 0.00000 -0.00045 -0.00045 1.91145 A34 1.91950 -0.00003 0.00000 -0.00184 -0.00184 1.91766 A35 1.89696 0.00000 0.00000 0.00015 0.00015 1.89711 A36 1.88662 -0.00005 0.00000 -0.00105 -0.00105 1.88557 A37 1.89674 0.00002 0.00000 0.00021 0.00020 1.89695 A38 1.92300 -0.00008 0.00000 -0.00214 -0.00212 1.92088 A39 1.74469 -0.00008 0.00000 0.00016 0.00007 1.74476 A40 1.92768 0.00038 0.00000 0.00341 0.00341 1.93109 A41 1.79327 -0.00013 0.00000 -0.00060 -0.00060 1.79267 D1 -1.02910 -0.00005 0.00000 0.01114 0.01113 -1.01797 D2 1.15814 0.00008 0.00000 0.01423 0.01423 1.17238 D3 -3.03201 0.00002 0.00000 0.01261 0.01262 -3.01939 D4 1.06042 -0.00005 0.00000 0.01044 0.01043 1.07086 D5 -3.03552 0.00009 0.00000 0.01353 0.01353 -3.02199 D6 -0.94249 0.00002 0.00000 0.01191 0.01192 -0.93057 D7 -3.12024 -0.00004 0.00000 0.01089 0.01088 -3.10936 D8 -0.93300 0.00009 0.00000 0.01398 0.01398 -0.91902 D9 1.16003 0.00002 0.00000 0.01236 0.01237 1.17240 D10 1.43296 -0.00014 0.00000 -0.00787 -0.00787 1.42509 D11 -0.62218 -0.00018 0.00000 -0.00937 -0.00938 -0.63156 D12 -2.72747 -0.00007 0.00000 -0.00318 -0.00319 -2.73066 D13 -0.74569 -0.00010 0.00000 -0.00843 -0.00843 -0.75412 D14 -2.80083 -0.00014 0.00000 -0.00993 -0.00994 -2.81077 D15 1.37706 -0.00003 0.00000 -0.00374 -0.00375 1.37331 D16 -2.88355 -0.00009 0.00000 -0.00665 -0.00666 -2.89021 D17 1.34449 -0.00012 0.00000 -0.00815 -0.00817 1.33632 D18 -0.76081 -0.00001 0.00000 -0.00196 -0.00198 -0.76278 D19 3.13031 0.00003 0.00000 0.02547 0.02547 -3.12741 D20 -1.04912 0.00007 0.00000 0.02726 0.02726 -1.02186 D21 1.03445 0.00006 0.00000 0.02611 0.02611 1.06056 D22 -0.98177 0.00000 0.00000 0.02655 0.02655 -0.95522 D23 1.12198 0.00004 0.00000 0.02834 0.02835 1.15033 D24 -3.07763 0.00003 0.00000 0.02719 0.02720 -3.05044 D25 1.11510 -0.00001 0.00000 0.02475 0.02474 1.13984 D26 -3.06433 0.00003 0.00000 0.02654 0.02654 -3.03779 D27 -0.98076 0.00002 0.00000 0.02539 0.02539 -0.95537 D28 -3.04680 -0.00007 0.00000 0.00552 0.00552 -3.04129 D29 1.19310 0.00000 0.00000 0.00581 0.00581 1.19891 D30 -0.95397 -0.00016 0.00000 0.00437 0.00436 -0.94961 D31 0.14994 -0.00001 0.00000 -0.00881 -0.00884 0.14110 D32 -1.88212 0.00000 0.00000 -0.01545 -0.01547 -1.89759 D33 2.12549 -0.00003 0.00000 -0.01208 -0.01210 2.11339 D34 2.26614 0.00001 0.00000 -0.00579 -0.00581 2.26033 D35 0.23408 0.00002 0.00000 -0.01243 -0.01244 0.22164 D36 -2.04149 -0.00001 0.00000 -0.00906 -0.00907 -2.05056 D37 -1.95644 0.00001 0.00000 -0.00473 -0.00475 -1.96118 D38 2.29469 0.00002 0.00000 -0.01137 -0.01137 2.28331 D39 0.01912 -0.00001 0.00000 -0.00800 -0.00801 0.01111 D40 0.22033 -0.00002 0.00000 0.03863 0.03860 0.25893 D41 2.38082 0.00003 0.00000 0.04091 0.04090 2.42172 D42 -1.89062 0.00010 0.00000 0.04106 0.04105 -1.84957 D43 0.91934 0.00008 0.00000 0.02915 0.02913 0.94847 D44 3.01970 0.00009 0.00000 0.02935 0.02933 3.04903 D45 -1.15945 0.00007 0.00000 0.02834 0.02832 -1.13113 D46 -1.02507 -0.00001 0.00000 0.02419 0.02421 -1.00085 D47 1.07529 0.00001 0.00000 0.02439 0.02441 1.09970 D48 -3.10385 -0.00002 0.00000 0.02338 0.02340 -3.08045 D49 -3.02048 0.00000 0.00000 0.02547 0.02547 -2.99502 D50 -0.92012 0.00002 0.00000 0.02567 0.02566 -0.89446 D51 1.18392 -0.00001 0.00000 0.02466 0.02466 1.20857 D52 -0.84257 0.00011 0.00000 0.00925 0.00927 -0.83330 D53 1.06129 0.00015 0.00000 0.00828 0.00827 1.06955 D54 3.08065 0.00011 0.00000 0.01211 0.01210 3.09275 D55 0.15151 0.00007 0.00000 -0.03529 -0.03530 0.11621 D56 -0.87335 -0.00005 0.00000 0.00302 0.00309 -0.87025 D57 -1.21040 0.00017 0.00000 0.01988 0.01988 -1.19052 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.067731 0.001800 NO RMS Displacement 0.015065 0.001200 NO Predicted change in Energy=-1.917105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346529 0.817258 -0.968545 2 1 0 2.497589 0.450371 -1.983454 3 1 0 2.015484 1.853782 -1.020243 4 1 0 3.297665 0.777759 -0.439353 5 6 0 1.308072 -0.035794 -0.261952 6 6 0 -0.031481 -0.016013 -1.040865 7 1 0 0.032447 -0.736727 -1.858825 8 1 0 -0.169627 0.976813 -1.462369 9 6 0 -1.241764 -0.336642 -0.180945 10 1 0 -0.668957 -0.340264 0.990494 11 6 0 -1.924489 -1.660872 -0.382490 12 1 0 -1.198084 -2.465773 -0.285679 13 1 0 -2.714019 -1.809354 0.351497 14 1 0 -2.363165 -1.714505 -1.381792 15 6 0 1.822036 -1.450374 -0.029661 16 1 0 1.081960 -2.076048 0.463361 17 1 0 2.082690 -1.904738 -0.985654 18 1 0 2.712024 -1.422629 0.597768 19 8 0 1.083644 0.645638 0.981123 20 8 0 0.239946 -0.104733 1.790209 21 1 0 -1.335142 1.823657 1.041185 22 8 0 -2.228617 0.638715 -0.121550 23 8 0 -1.658304 1.912287 0.132519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089709 0.000000 3 H 1.089333 1.769114 0.000000 4 H 1.089158 1.769620 1.771793 0.000000 5 C 1.518342 2.148227 2.155443 2.156808 0.000000 6 C 2.520814 2.739011 2.772476 3.474925 1.549678 7 H 2.926165 2.738916 3.368441 3.869137 2.160678 8 H 2.569116 2.768160 2.395674 3.620538 2.156379 9 C 3.850667 4.225066 4.013980 4.681354 2.568800 10 H 3.777677 4.415482 4.007882 4.362170 2.360077 11 C 4.972543 5.155115 5.318168 5.763771 3.620064 12 H 4.879434 5.004431 5.433706 5.545798 3.490871 13 H 5.852414 6.141597 6.137462 6.592340 4.438362 14 H 5.363004 5.354962 5.660031 6.256562 4.189284 15 C 2.509731 2.808293 3.454869 2.703683 1.522877 16 H 3.467090 3.791267 4.303036 3.724038 2.177118 17 H 2.734806 2.591193 3.759280 2.995062 2.148658 18 H 2.757538 3.196376 3.719946 2.502059 2.152558 19 O 2.329278 3.290302 2.516625 2.633837 1.435253 20 O 3.591445 4.432338 3.858361 3.885792 2.314521 21 H 4.313532 5.071902 3.934093 4.974817 3.484582 22 O 4.656311 5.083225 4.505155 5.537158 3.603171 23 O 4.295359 4.887329 3.850844 5.116231 3.570716 6 7 8 9 10 6 C 0.000000 7 H 1.092050 0.000000 8 H 1.087407 1.770376 0.000000 9 C 1.518897 2.144519 2.125251 0.000000 10 H 2.153586 2.961041 2.828526 1.303990 0.000000 11 C 2.592778 2.619772 3.347098 1.503436 2.281546 12 H 2.816486 2.641703 3.780705 2.132153 2.535031 13 H 3.514364 3.684987 4.186499 2.149398 2.597850 14 H 2.904799 2.631077 3.472938 2.144314 3.222828 15 C 2.552538 2.656645 3.451175 3.263458 2.911719 16 H 2.783198 2.878855 3.820324 2.973274 2.521215 17 H 2.835498 2.515984 3.688296 3.762775 3.731528 18 H 3.491490 3.699384 4.278481 4.173511 3.571663 19 O 2.402024 3.328851 2.766047 2.778992 2.010895 20 O 2.845439 3.709167 3.452065 2.476831 1.233338 21 H 3.069015 4.103161 2.888487 2.483790 2.264714 22 O 2.470063 3.165813 2.480231 1.388786 2.151181 23 O 2.782395 3.720399 2.373803 2.308559 2.605555 11 12 13 14 15 11 C 0.000000 12 H 1.088533 0.000000 13 H 1.088183 1.770576 0.000000 14 H 1.092665 1.767281 1.770985 0.000000 15 C 3.768985 3.196514 4.566174 4.406124 0.000000 16 H 3.150647 2.431367 3.806980 3.924817 1.087314 17 H 4.059651 3.401206 4.980511 4.467521 1.090096 18 H 4.744989 4.142169 5.445378 5.455400 1.089273 19 O 4.028436 4.061028 4.565705 4.799389 2.441347 20 O 3.439037 3.457131 3.701559 4.407851 2.761464 21 H 3.810003 4.492056 3.946612 4.409790 4.672662 22 O 2.334241 3.275177 2.540164 2.672819 4.558566 23 O 3.619883 4.422003 3.874674 3.992943 4.842165 16 17 18 19 20 16 H 0.000000 17 H 1.769309 0.000000 18 H 1.761286 1.770795 0.000000 19 O 2.770497 3.372050 2.660133 0.000000 20 O 2.521031 3.786970 3.044656 1.389065 0.000000 21 H 4.624280 5.448907 5.207163 2.691072 2.600121 22 O 4.321108 5.079685 5.401526 3.490989 3.209570 23 O 4.850291 5.460314 5.517054 3.137325 3.227949 21 22 23 21 H 0.000000 22 O 1.885295 0.000000 23 O 0.968484 1.418377 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342963 0.813272 -0.994974 2 1 0 2.554927 0.319673 -1.943075 3 1 0 1.947285 1.806825 -1.202188 4 1 0 3.274480 0.914395 -0.439711 5 6 0 1.336874 -0.002977 -0.203213 6 6 0 0.028526 -0.185499 -1.013407 7 1 0 0.169367 -1.007155 -1.718827 8 1 0 -0.158305 0.726684 -1.575075 9 6 0 -1.189221 -0.466402 -0.150137 10 1 0 -0.661005 -0.266503 1.025200 11 6 0 -1.776400 -1.850101 -0.180438 12 1 0 -1.003210 -2.581034 0.049382 13 1 0 -2.581133 -1.949251 0.545314 14 1 0 -2.173485 -2.073175 -1.173655 15 6 0 1.932904 -1.331996 0.241321 16 1 0 1.217438 -1.932698 0.797664 17 1 0 2.257675 -1.896142 -0.633079 18 1 0 2.795441 -1.154993 0.882581 19 8 0 1.022855 0.828067 0.924044 20 8 0 0.200513 0.141117 1.807988 21 1 0 -1.468047 1.831594 0.750243 22 8 0 -2.238987 0.436574 -0.256688 23 8 0 -1.762545 1.769742 -0.170304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8093182 1.0220423 0.9099713 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3648087912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.3484051449 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002920 0.000377 0.002108 Ang= 0.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148428927 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010092 0.000068615 0.000077268 2 1 0.000004246 -0.000005372 0.000001482 3 1 -0.000016976 -0.000014695 0.000007810 4 1 0.000010230 0.000002862 -0.000004704 5 6 0.000022528 0.000050921 0.000119132 6 6 -0.000098847 0.000045803 0.000026667 7 1 -0.000059989 0.000004650 0.000037503 8 1 0.000118927 -0.000025972 -0.000059165 9 6 0.000377699 -0.000126220 -0.000074527 10 1 -0.000229471 -0.000014425 -0.000187753 11 6 -0.000110565 0.000100144 0.000042063 12 1 0.000148792 0.000005386 0.000011145 13 1 0.000006936 -0.000049686 0.000022347 14 1 -0.000025973 0.000013576 0.000019509 15 6 0.000014028 -0.000005332 -0.000070109 16 1 -0.000144408 -0.000017447 0.000021509 17 1 -0.000038393 -0.000020423 -0.000016107 18 1 0.000042062 -0.000002704 -0.000037501 19 8 -0.000126707 -0.000277065 0.000102069 20 8 0.000427064 0.000311713 0.000047603 21 1 -0.000133856 0.000045173 -0.000421837 22 8 -0.000308277 0.000252495 -0.000110336 23 8 0.000110858 -0.000341997 0.000445934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445934 RMS 0.000146540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444072 RMS 0.000094557 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06319 0.00109 0.00198 0.00235 0.00299 Eigenvalues --- 0.00392 0.00713 0.01434 0.02551 0.03297 Eigenvalues --- 0.03500 0.03584 0.03931 0.04337 0.04355 Eigenvalues --- 0.04396 0.04447 0.04493 0.04601 0.04740 Eigenvalues --- 0.05546 0.06410 0.06884 0.07595 0.08894 Eigenvalues --- 0.10431 0.11471 0.12041 0.12103 0.12381 Eigenvalues --- 0.13121 0.13763 0.14195 0.14308 0.14692 Eigenvalues --- 0.15208 0.15974 0.17391 0.17850 0.19935 Eigenvalues --- 0.21098 0.22622 0.23589 0.24258 0.26811 Eigenvalues --- 0.27517 0.28672 0.30054 0.31025 0.32283 Eigenvalues --- 0.32724 0.32971 0.33111 0.33135 0.33181 Eigenvalues --- 0.33357 0.33390 0.33433 0.33760 0.33856 Eigenvalues --- 0.34030 0.44844 0.48358 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72036 -0.63572 -0.12468 -0.08898 -0.07959 D33 A19 R13 D39 D36 1 0.06150 0.06092 0.05937 0.05488 0.05253 RFO step: Lambda0=1.235035708D-06 Lambda=-1.69003223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057637 RMS(Int)= 0.00005056 Iteration 2 RMS(Cart)= 0.00006290 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00002 0.00002 2.05927 R2 2.05854 -0.00001 0.00000 -0.00003 -0.00003 2.05851 R3 2.05821 0.00001 0.00000 -0.00001 -0.00001 2.05820 R4 2.86925 0.00000 0.00000 0.00002 0.00002 2.86928 R5 2.92847 0.00002 0.00000 -0.00006 -0.00006 2.92841 R6 2.87782 -0.00001 0.00000 -0.00003 -0.00003 2.87779 R7 2.71224 -0.00008 0.00000 -0.00022 -0.00021 2.71203 R8 2.06368 -0.00003 0.00000 0.00005 0.00005 2.06372 R9 2.05490 -0.00002 0.00000 -0.00010 -0.00010 2.05480 R10 2.87030 -0.00006 0.00000 -0.00063 -0.00064 2.86966 R11 2.46418 -0.00001 0.00000 0.00356 0.00356 2.46774 R12 2.84108 -0.00008 0.00000 -0.00025 -0.00025 2.84083 R13 2.62443 0.00020 0.00000 0.00012 0.00012 2.62454 R14 2.33067 0.00029 0.00000 -0.00298 -0.00299 2.32768 R15 2.05703 0.00010 0.00000 0.00015 0.00015 2.05718 R16 2.05637 0.00002 0.00000 0.00003 0.00003 2.05640 R17 2.06484 -0.00001 0.00000 0.00003 0.00003 2.06487 R18 2.05473 0.00012 0.00000 0.00020 0.00020 2.05492 R19 2.05998 0.00001 0.00000 0.00002 0.00002 2.06001 R20 2.05843 0.00001 0.00000 0.00004 0.00004 2.05846 R21 2.62495 -0.00034 0.00000 -0.00072 -0.00071 2.62424 R22 1.83017 -0.00044 0.00000 -0.00070 -0.00070 1.82947 R23 2.68034 -0.00027 0.00000 -0.00031 -0.00031 2.68003 A1 1.89472 0.00001 0.00000 0.00009 0.00009 1.89481 A2 1.89574 -0.00001 0.00000 -0.00007 -0.00007 1.89566 A3 1.91673 0.00000 0.00000 0.00019 0.00019 1.91692 A4 1.89964 0.00001 0.00000 -0.00006 -0.00006 1.89958 A5 1.92712 -0.00003 0.00000 0.00006 0.00006 1.92718 A6 1.92920 0.00002 0.00000 -0.00020 -0.00020 1.92900 A7 1.92850 0.00007 0.00000 0.00005 0.00005 1.92855 A8 1.94125 0.00013 0.00000 0.00040 0.00040 1.94164 A9 1.81652 -0.00012 0.00000 -0.00069 -0.00069 1.81583 A10 1.96087 -0.00023 0.00000 -0.00038 -0.00037 1.96050 A11 1.86931 0.00011 0.00000 -0.00045 -0.00046 1.86886 A12 1.94087 0.00005 0.00000 0.00103 0.00104 1.94190 A13 1.89384 -0.00001 0.00000 0.00045 0.00047 1.89430 A14 1.89262 0.00002 0.00000 -0.00053 -0.00053 1.89209 A15 1.98397 -0.00006 0.00000 -0.00062 -0.00065 1.98332 A16 1.89617 -0.00002 0.00000 -0.00032 -0.00032 1.89585 A17 1.90857 -0.00003 0.00000 -0.00061 -0.00061 1.90796 A18 1.88699 0.00011 0.00000 0.00163 0.00165 1.88864 A19 1.73064 -0.00002 0.00000 -0.00062 -0.00064 1.73000 A20 2.06222 -0.00003 0.00000 0.00030 0.00031 2.06252 A21 2.02881 0.00011 0.00000 0.00053 0.00053 2.02934 A22 1.89385 0.00001 0.00000 -0.00177 -0.00177 1.89208 A23 1.85009 0.00001 0.00000 0.00067 0.00068 1.85077 A24 1.87721 -0.00006 0.00000 0.00058 0.00057 1.87779 A25 2.70381 -0.00002 0.00000 0.00193 0.00190 2.70570 A26 1.91382 -0.00018 0.00000 -0.00096 -0.00096 1.91286 A27 1.93825 0.00008 0.00000 0.00086 0.00086 1.93911 A28 1.92639 0.00002 0.00000 -0.00002 -0.00002 1.92637 A29 1.90000 0.00004 0.00000 0.00015 0.00015 1.90015 A30 1.88910 0.00006 0.00000 0.00009 0.00009 1.88919 A31 1.89535 -0.00002 0.00000 -0.00012 -0.00012 1.89523 A32 1.95407 -0.00012 0.00000 -0.00109 -0.00109 1.95298 A33 1.91145 0.00000 0.00000 0.00008 0.00008 1.91153 A34 1.91766 0.00004 0.00000 0.00074 0.00074 1.91840 A35 1.89711 0.00002 0.00000 0.00007 0.00007 1.89718 A36 1.88557 0.00006 0.00000 0.00033 0.00033 1.88590 A37 1.89695 -0.00001 0.00000 -0.00012 -0.00012 1.89683 A38 1.92088 0.00006 0.00000 0.00078 0.00078 1.92166 A39 1.74476 0.00002 0.00000 0.00026 0.00024 1.74500 A40 1.93109 -0.00027 0.00000 -0.00153 -0.00153 1.92956 A41 1.79267 0.00002 0.00000 0.00014 0.00014 1.79281 D1 -1.01797 0.00009 0.00000 -0.00487 -0.00488 -1.02284 D2 1.17238 -0.00007 0.00000 -0.00503 -0.00503 1.16734 D3 -3.01939 -0.00001 0.00000 -0.00401 -0.00401 -3.02340 D4 1.07086 0.00008 0.00000 -0.00461 -0.00461 1.06624 D5 -3.02199 -0.00007 0.00000 -0.00477 -0.00477 -3.02676 D6 -0.93057 -0.00002 0.00000 -0.00375 -0.00374 -0.93431 D7 -3.10936 0.00008 0.00000 -0.00478 -0.00478 -3.11414 D8 -0.91902 -0.00007 0.00000 -0.00494 -0.00494 -0.92395 D9 1.17240 -0.00002 0.00000 -0.00391 -0.00391 1.16849 D10 1.42509 0.00007 0.00000 -0.00582 -0.00582 1.41927 D11 -0.63156 0.00010 0.00000 -0.00540 -0.00540 -0.63696 D12 -2.73066 -0.00002 0.00000 -0.00670 -0.00670 -2.73736 D13 -0.75412 0.00002 0.00000 -0.00610 -0.00610 -0.76022 D14 -2.81077 0.00004 0.00000 -0.00568 -0.00569 -2.81645 D15 1.37331 -0.00007 0.00000 -0.00698 -0.00698 1.36633 D16 -2.89021 0.00003 0.00000 -0.00685 -0.00685 -2.89707 D17 1.33632 0.00005 0.00000 -0.00643 -0.00643 1.32989 D18 -0.76278 -0.00007 0.00000 -0.00772 -0.00773 -0.77051 D19 -3.12741 0.00000 0.00000 -0.01351 -0.01351 -3.14092 D20 -1.02186 -0.00005 0.00000 -0.01407 -0.01408 -1.03593 D21 1.06056 -0.00003 0.00000 -0.01372 -0.01372 1.04685 D22 -0.95522 0.00001 0.00000 -0.01342 -0.01342 -0.96864 D23 1.15033 -0.00004 0.00000 -0.01399 -0.01399 1.13634 D24 -3.05044 -0.00002 0.00000 -0.01363 -0.01363 -3.06407 D25 1.13984 0.00003 0.00000 -0.01354 -0.01354 1.12631 D26 -3.03779 -0.00002 0.00000 -0.01410 -0.01410 -3.05189 D27 -0.95537 0.00000 0.00000 -0.01374 -0.01375 -0.96912 D28 -3.04129 0.00005 0.00000 -0.00059 -0.00059 -3.04188 D29 1.19891 -0.00002 0.00000 -0.00012 -0.00012 1.19879 D30 -0.94961 0.00017 0.00000 0.00001 0.00000 -0.94961 D31 0.14110 0.00009 0.00000 0.01203 0.01202 0.15312 D32 -1.89759 0.00012 0.00000 0.01448 0.01448 -1.88312 D33 2.11339 0.00013 0.00000 0.01265 0.01264 2.12603 D34 2.26033 0.00001 0.00000 0.01174 0.01174 2.27207 D35 0.22164 0.00003 0.00000 0.01419 0.01419 0.23584 D36 -2.05056 0.00005 0.00000 0.01236 0.01236 -2.03820 D37 -1.96118 0.00003 0.00000 0.01196 0.01196 -1.94923 D38 2.28331 0.00005 0.00000 0.01441 0.01441 2.29772 D39 0.01111 0.00006 0.00000 0.01258 0.01258 0.02369 D40 0.25893 0.00000 0.00000 -0.02032 -0.02032 0.23861 D41 2.42172 -0.00005 0.00000 -0.02104 -0.02104 2.40068 D42 -1.84957 -0.00011 0.00000 -0.02087 -0.02087 -1.87045 D43 0.94847 -0.00005 0.00000 -0.01581 -0.01581 0.93266 D44 3.04903 -0.00007 0.00000 -0.01570 -0.01571 3.03332 D45 -1.13113 -0.00003 0.00000 -0.01530 -0.01531 -1.14643 D46 -1.00085 -0.00001 0.00000 -0.01393 -0.01392 -1.01478 D47 1.09970 -0.00003 0.00000 -0.01382 -0.01382 1.08589 D48 -3.08045 0.00001 0.00000 -0.01343 -0.01342 -3.09387 D49 -2.99502 0.00001 0.00000 -0.01413 -0.01413 -3.00915 D50 -0.89446 -0.00001 0.00000 -0.01402 -0.01402 -0.90848 D51 1.20857 0.00003 0.00000 -0.01362 -0.01363 1.19495 D52 -0.83330 -0.00007 0.00000 -0.00730 -0.00730 -0.84059 D53 1.06955 -0.00004 0.00000 -0.00739 -0.00740 1.06216 D54 3.09275 -0.00005 0.00000 -0.00882 -0.00882 3.08393 D55 0.11621 -0.00013 0.00000 0.01297 0.01297 0.12919 D56 -0.87025 0.00017 0.00000 0.00137 0.00139 -0.86886 D57 -1.19052 0.00002 0.00000 -0.00155 -0.00155 -1.19207 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.043719 0.001800 NO RMS Displacement 0.010583 0.001200 NO Predicted change in Energy=-7.895663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351295 0.812883 -0.967285 2 1 0 2.504570 0.443582 -1.980997 3 1 0 2.023433 1.850247 -1.021965 4 1 0 3.300641 0.771688 -0.435029 5 6 0 1.308354 -0.035835 -0.262053 6 6 0 -0.030849 -0.008434 -1.041280 7 1 0 0.031423 -0.724046 -1.863865 8 1 0 -0.166088 0.987282 -1.456723 9 6 0 -1.241108 -0.333163 -0.183466 10 1 0 -0.669422 -0.330458 0.990617 11 6 0 -1.914613 -1.662637 -0.380467 12 1 0 -1.179476 -2.460825 -0.293592 13 1 0 -2.694782 -1.820389 0.361576 14 1 0 -2.363617 -1.717918 -1.375099 15 6 0 1.814543 -1.453449 -0.031286 16 1 0 1.075088 -2.071067 0.472931 17 1 0 2.059555 -1.913178 -0.988865 18 1 0 2.712510 -1.431117 0.584924 19 8 0 1.086757 0.646470 0.980924 20 8 0 0.238736 -0.098541 1.789798 21 1 0 -1.355358 1.822749 1.042952 22 8 0 -2.234056 0.636372 -0.129069 23 8 0 -1.671098 1.911596 0.132094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089720 0.000000 3 H 1.089315 1.769163 0.000000 4 H 1.089151 1.769576 1.771735 0.000000 5 C 1.518355 2.148382 2.155484 2.156670 0.000000 6 C 2.520842 2.741484 2.770405 3.474904 1.549648 7 H 2.923665 2.737432 3.362126 3.868667 2.161016 8 H 2.570444 2.775408 2.393267 3.620574 2.155919 9 C 3.851383 4.226648 4.015917 4.680968 2.567943 10 H 3.776949 4.416317 4.007172 4.359885 2.359572 11 C 4.966944 5.150440 5.316021 5.755675 3.612204 12 H 4.861829 4.985490 5.419825 5.526355 3.474316 13 H 5.844903 6.135673 6.135904 6.580163 4.427036 14 H 5.366718 5.360825 5.665926 6.258250 4.189468 15 C 2.510072 2.806464 3.455357 2.706055 1.522863 16 H 3.467001 3.793237 4.302415 3.722733 2.176416 17 H 2.741712 2.595512 3.763744 3.009241 2.148715 18 H 2.752338 3.184602 3.718101 2.497710 2.153100 19 O 2.328576 3.290035 2.517540 2.630948 1.435143 20 O 3.590975 4.432470 3.858618 3.883609 2.314758 21 H 4.335915 5.093664 3.959908 4.996748 3.500390 22 O 4.664677 5.091304 4.516301 5.544799 3.608076 23 O 4.312245 4.904735 3.871070 5.132175 3.581197 6 7 8 9 10 6 C 0.000000 7 H 1.092074 0.000000 8 H 1.087352 1.770147 0.000000 9 C 1.518559 2.143797 2.126129 0.000000 10 H 2.154084 2.965496 2.824758 1.305873 0.000000 11 C 2.592611 2.620778 3.352274 1.503303 2.281463 12 H 2.809378 2.635988 3.777470 2.131402 2.539255 13 H 3.513934 3.686021 4.193272 2.149903 2.591847 14 H 2.911285 2.638728 3.486245 2.144193 3.223655 15 C 2.552181 2.658928 3.451368 3.258098 2.911268 16 H 2.787541 2.892113 3.823295 2.969164 2.518142 17 H 2.828530 2.508582 3.685790 3.746931 3.724335 18 H 3.492074 3.699290 4.278237 4.174568 3.579595 19 O 2.401509 3.329395 2.761865 2.781085 2.009638 20 O 2.845311 3.712612 3.447143 2.477651 1.231758 21 H 3.074342 4.105961 2.891495 2.482964 2.260430 22 O 2.470228 3.161115 2.482397 1.388849 2.153262 23 O 2.784554 3.718742 2.375658 2.307252 2.601388 11 12 13 14 15 11 C 0.000000 12 H 1.088613 0.000000 13 H 1.088199 1.770751 0.000000 14 H 1.092682 1.767416 1.770935 0.000000 15 C 3.751305 3.169821 4.541256 4.396908 0.000000 16 H 3.135828 2.412992 3.779836 3.919773 1.087419 17 H 4.028266 3.357774 4.943281 4.444295 1.090109 18 H 4.732425 4.120636 5.425885 5.448946 1.089292 19 O 4.024124 4.051603 4.557304 4.800651 2.442110 20 O 3.434146 3.454305 3.689188 4.405814 2.763203 21 H 3.806153 4.490690 3.940912 4.404529 4.683560 22 O 2.334671 3.275948 2.547288 2.666844 4.557200 23 O 3.619000 4.420517 3.876635 3.990561 4.847672 16 17 18 19 20 16 H 0.000000 17 H 1.769449 0.000000 18 H 1.761598 1.770747 0.000000 19 O 2.764634 3.373159 2.667631 0.000000 20 O 2.514852 3.785400 3.057292 1.388689 0.000000 21 H 4.625343 5.454086 5.229243 2.711347 2.605815 22 O 4.317762 5.067006 5.408587 3.501426 3.215097 23 O 4.849672 5.459232 5.531257 3.150686 3.230496 21 22 23 21 H 0.000000 22 O 1.885003 0.000000 23 O 0.968116 1.418212 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346288 0.814870 -0.993420 2 1 0 2.561622 0.319104 -1.939642 3 1 0 1.951058 1.807828 -1.204215 4 1 0 3.275920 0.917566 -0.435308 5 6 0 1.337970 0.000219 -0.202825 6 6 0 0.029710 -0.178959 -1.013850 7 1 0 0.170740 -0.996474 -1.724065 8 1 0 -0.157314 0.736214 -1.570460 9 6 0 -1.186609 -0.466899 -0.151482 10 1 0 -0.660208 -0.258163 1.025223 11 6 0 -1.760637 -1.856091 -0.175091 12 1 0 -0.976764 -2.578876 0.044459 13 1 0 -2.555200 -1.964253 0.560537 14 1 0 -2.167789 -2.082692 -1.163440 15 6 0 1.930280 -1.330616 0.241200 16 1 0 1.216294 -1.923292 0.808157 17 1 0 2.241136 -1.901162 -0.634119 18 1 0 2.801274 -1.157132 0.871938 19 8 0 1.024812 0.832278 0.923783 20 8 0 0.199967 0.148680 1.807402 21 1 0 -1.492089 1.825742 0.751618 22 8 0 -2.244368 0.426239 -0.262631 23 8 0 -1.779248 1.762859 -0.170788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8102957 1.0208798 0.9091132 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.2802790650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.2638614148 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000658 0.000095 -0.001652 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148436265 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000164 0.000005090 -0.000006998 2 1 -0.000002936 -0.000000456 -0.000002316 3 1 -0.000005867 -0.000008091 0.000011903 4 1 0.000005043 -0.000007361 -0.000003744 5 6 0.000010612 0.000041519 0.000001200 6 6 -0.000019012 0.000016312 0.000015092 7 1 0.000000117 -0.000004385 -0.000003526 8 1 0.000004306 -0.000000117 0.000013125 9 6 0.000072477 0.000002605 -0.000010032 10 1 -0.000023266 -0.000057321 -0.000070329 11 6 -0.000020134 0.000015432 0.000006198 12 1 -0.000002849 0.000003560 0.000000702 13 1 -0.000001785 -0.000002541 0.000000628 14 1 0.000002853 -0.000001376 -0.000001261 15 6 -0.000010104 -0.000001174 -0.000000796 16 1 0.000013397 -0.000009448 -0.000006985 17 1 0.000004830 0.000002269 -0.000001475 18 1 -0.000002864 0.000001224 0.000006304 19 8 0.000066257 -0.000072972 0.000013213 20 8 -0.000004140 0.000103390 0.000046693 21 1 0.000017922 -0.000021664 -0.000098985 22 8 -0.000088247 0.000026316 0.000028851 23 8 -0.000016447 -0.000030812 0.000062539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103390 RMS 0.000031047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100225 RMS 0.000022298 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06362 0.00136 0.00183 0.00217 0.00284 Eigenvalues --- 0.00364 0.00694 0.01452 0.02550 0.03289 Eigenvalues --- 0.03525 0.03583 0.03929 0.04338 0.04356 Eigenvalues --- 0.04396 0.04446 0.04493 0.04603 0.04722 Eigenvalues --- 0.05547 0.06403 0.06882 0.07591 0.08899 Eigenvalues --- 0.10446 0.11486 0.12043 0.12103 0.12381 Eigenvalues --- 0.13120 0.13772 0.14197 0.14314 0.14693 Eigenvalues --- 0.15208 0.15975 0.17386 0.17848 0.19942 Eigenvalues --- 0.21100 0.22624 0.23590 0.24254 0.26821 Eigenvalues --- 0.27517 0.28672 0.30052 0.31026 0.32284 Eigenvalues --- 0.32725 0.32972 0.33112 0.33136 0.33181 Eigenvalues --- 0.33357 0.33391 0.33433 0.33761 0.33856 Eigenvalues --- 0.34032 0.44852 0.48365 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72098 -0.63519 -0.12490 -0.08977 -0.08025 D33 A19 R13 D39 D36 1 0.06330 0.06089 0.05968 0.05819 0.05564 RFO step: Lambda0=3.831360859D-08 Lambda=-1.65566003D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239749 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05851 -0.00001 0.00000 -0.00001 -0.00001 2.05850 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86928 -0.00001 0.00000 -0.00002 -0.00002 2.86925 R5 2.92841 0.00004 0.00000 -0.00008 -0.00008 2.92833 R6 2.87779 0.00001 0.00000 -0.00003 -0.00003 2.87777 R7 2.71203 -0.00002 0.00000 0.00002 0.00002 2.71205 R8 2.06372 0.00001 0.00000 0.00000 0.00000 2.06372 R9 2.05480 -0.00001 0.00000 0.00001 0.00001 2.05481 R10 2.86966 0.00001 0.00000 -0.00001 -0.00001 2.86965 R11 2.46774 -0.00001 0.00000 0.00051 0.00051 2.46825 R12 2.84083 0.00000 0.00000 -0.00007 -0.00007 2.84076 R13 2.62454 0.00004 0.00000 -0.00015 -0.00015 2.62439 R14 2.32768 0.00007 0.00000 0.00025 0.00025 2.32793 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.05640 0.00000 0.00000 -0.00001 -0.00001 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.05492 -0.00001 0.00000 0.00000 0.00000 2.05492 R19 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05847 R21 2.62424 -0.00002 0.00000 0.00004 0.00004 2.62428 R22 1.82947 -0.00009 0.00000 0.00005 0.00005 1.82952 R23 2.68003 -0.00005 0.00000 -0.00016 -0.00016 2.67988 A1 1.89481 0.00001 0.00000 0.00001 0.00001 1.89482 A2 1.89566 0.00000 0.00000 0.00001 0.00001 1.89568 A3 1.91692 0.00000 0.00000 0.00000 0.00000 1.91693 A4 1.89958 0.00001 0.00000 0.00001 0.00001 1.89960 A5 1.92718 -0.00002 0.00000 -0.00009 -0.00009 1.92709 A6 1.92900 0.00000 0.00000 0.00005 0.00005 1.92905 A7 1.92855 0.00001 0.00000 0.00006 0.00006 1.92861 A8 1.94164 0.00000 0.00000 -0.00001 -0.00001 1.94163 A9 1.81583 -0.00001 0.00000 -0.00007 -0.00007 1.81576 A10 1.96050 -0.00001 0.00000 0.00011 0.00011 1.96060 A11 1.86886 0.00001 0.00000 -0.00028 -0.00028 1.86857 A12 1.94190 0.00000 0.00000 0.00018 0.00018 1.94208 A13 1.89430 -0.00002 0.00000 0.00021 0.00021 1.89451 A14 1.89209 0.00000 0.00000 -0.00021 -0.00021 1.89188 A15 1.98332 0.00001 0.00000 -0.00036 -0.00036 1.98295 A16 1.89585 0.00001 0.00000 0.00011 0.00011 1.89596 A17 1.90796 0.00000 0.00000 0.00006 0.00006 1.90802 A18 1.88864 0.00000 0.00000 0.00021 0.00021 1.88885 A19 1.73000 -0.00002 0.00000 -0.00050 -0.00050 1.72950 A20 2.06252 0.00002 0.00000 0.00031 0.00031 2.06283 A21 2.02934 0.00004 0.00000 0.00029 0.00029 2.02963 A22 1.89208 0.00002 0.00000 0.00042 0.00042 1.89250 A23 1.85077 0.00000 0.00000 -0.00067 -0.00067 1.85010 A24 1.87779 -0.00005 0.00000 0.00000 0.00000 1.87779 A25 2.70570 0.00002 0.00000 0.00022 0.00022 2.70592 A26 1.91286 0.00000 0.00000 0.00005 0.00005 1.91291 A27 1.93911 0.00000 0.00000 0.00001 0.00001 1.93912 A28 1.92637 0.00000 0.00000 -0.00003 -0.00003 1.92634 A29 1.90015 0.00000 0.00000 0.00001 0.00001 1.90016 A30 1.88919 0.00000 0.00000 -0.00006 -0.00006 1.88913 A31 1.89523 0.00000 0.00000 0.00002 0.00002 1.89525 A32 1.95298 0.00002 0.00000 0.00025 0.00025 1.95323 A33 1.91153 0.00000 0.00000 -0.00008 -0.00008 1.91145 A34 1.91840 -0.00001 0.00000 -0.00005 -0.00005 1.91835 A35 1.89718 -0.00001 0.00000 -0.00005 -0.00005 1.89714 A36 1.88590 -0.00001 0.00000 -0.00007 -0.00007 1.88582 A37 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A38 1.92166 0.00003 0.00000 0.00028 0.00028 1.92194 A39 1.74500 0.00000 0.00000 0.00018 0.00018 1.74518 A40 1.92956 -0.00009 0.00000 -0.00004 -0.00004 1.92952 A41 1.79281 -0.00002 0.00000 0.00044 0.00044 1.79325 D1 -1.02284 0.00001 0.00000 0.00108 0.00108 -1.02177 D2 1.16734 0.00000 0.00000 0.00125 0.00125 1.16859 D3 -3.02340 0.00000 0.00000 0.00142 0.00142 -3.02198 D4 1.06624 0.00001 0.00000 0.00104 0.00104 1.06729 D5 -3.02676 0.00000 0.00000 0.00122 0.00122 -3.02554 D6 -0.93431 0.00000 0.00000 0.00138 0.00138 -0.93293 D7 -3.11414 0.00001 0.00000 0.00103 0.00103 -3.11311 D8 -0.92395 0.00000 0.00000 0.00121 0.00121 -0.92275 D9 1.16849 0.00000 0.00000 0.00137 0.00137 1.16987 D10 1.41927 0.00000 0.00000 -0.00242 -0.00242 1.41685 D11 -0.63696 0.00000 0.00000 -0.00255 -0.00255 -0.63951 D12 -2.73736 -0.00001 0.00000 -0.00243 -0.00243 -2.73979 D13 -0.76022 0.00000 0.00000 -0.00253 -0.00253 -0.76276 D14 -2.81645 0.00000 0.00000 -0.00266 -0.00266 -2.81911 D15 1.36633 0.00000 0.00000 -0.00254 -0.00254 1.36379 D16 -2.89707 0.00000 0.00000 -0.00263 -0.00263 -2.89969 D17 1.32989 0.00000 0.00000 -0.00275 -0.00275 1.32714 D18 -0.77051 -0.00001 0.00000 -0.00264 -0.00264 -0.77315 D19 -3.14092 0.00000 0.00000 0.00044 0.00044 -3.14048 D20 -1.03593 0.00000 0.00000 0.00049 0.00049 -1.03544 D21 1.04685 0.00000 0.00000 0.00040 0.00040 1.04725 D22 -0.96864 0.00000 0.00000 0.00059 0.00059 -0.96805 D23 1.13634 0.00001 0.00000 0.00064 0.00064 1.13698 D24 -3.06407 0.00000 0.00000 0.00056 0.00056 -3.06351 D25 1.12631 0.00001 0.00000 0.00042 0.00042 1.12673 D26 -3.05189 0.00001 0.00000 0.00047 0.00047 -3.05142 D27 -0.96912 0.00001 0.00000 0.00039 0.00039 -0.96873 D28 -3.04188 -0.00002 0.00000 0.00044 0.00044 -3.04144 D29 1.19879 -0.00004 0.00000 0.00053 0.00053 1.19932 D30 -0.94961 -0.00003 0.00000 0.00048 0.00048 -0.94913 D31 0.15312 0.00002 0.00000 0.00114 0.00114 0.15426 D32 -1.88312 0.00001 0.00000 0.00083 0.00083 -1.88229 D33 2.12603 0.00002 0.00000 0.00016 0.00016 2.12619 D34 2.27207 0.00001 0.00000 0.00121 0.00121 2.27328 D35 0.23584 0.00000 0.00000 0.00090 0.00090 0.23673 D36 -2.03820 0.00001 0.00000 0.00023 0.00023 -2.03797 D37 -1.94923 0.00001 0.00000 0.00149 0.00149 -1.94774 D38 2.29772 0.00000 0.00000 0.00118 0.00118 2.29891 D39 0.02369 0.00001 0.00000 0.00051 0.00051 0.02420 D40 0.23861 0.00000 0.00000 0.00647 0.00647 0.24508 D41 2.40068 0.00002 0.00000 0.00674 0.00674 2.40742 D42 -1.87045 -0.00003 0.00000 0.00661 0.00661 -1.86384 D43 0.93266 -0.00001 0.00000 -0.00062 -0.00062 0.93204 D44 3.03332 -0.00001 0.00000 -0.00057 -0.00057 3.03275 D45 -1.14643 -0.00001 0.00000 -0.00056 -0.00056 -1.14699 D46 -1.01478 0.00000 0.00000 -0.00045 -0.00045 -1.01523 D47 1.08589 0.00000 0.00000 -0.00041 -0.00041 1.08548 D48 -3.09387 0.00000 0.00000 -0.00040 -0.00040 -3.09427 D49 -3.00915 0.00001 0.00000 0.00011 0.00011 -3.00903 D50 -0.90848 0.00001 0.00000 0.00016 0.00016 -0.90832 D51 1.19495 0.00002 0.00000 0.00017 0.00017 1.19512 D52 -0.84059 0.00004 0.00000 -0.00033 -0.00033 -0.84093 D53 1.06216 0.00003 0.00000 -0.00122 -0.00122 1.06094 D54 3.08393 0.00003 0.00000 -0.00106 -0.00106 3.08287 D55 0.12919 -0.00004 0.00000 -0.00870 -0.00870 0.12049 D56 -0.86886 0.00004 0.00000 0.00293 0.00293 -0.86593 D57 -1.19207 0.00010 0.00000 0.01098 0.01098 -1.18109 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014394 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-8.087744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351551 0.812206 -0.967925 2 1 0 2.503894 0.442606 -1.981667 3 1 0 2.024989 1.849977 -1.022548 4 1 0 3.301072 0.769829 -0.436076 5 6 0 1.307756 -0.035015 -0.262179 6 6 0 -0.031285 -0.007162 -1.041583 7 1 0 0.031193 -0.721674 -1.865108 8 1 0 -0.166698 0.989127 -1.455614 9 6 0 -1.241238 -0.333498 -0.183953 10 1 0 -0.668944 -0.330374 0.990132 11 6 0 -1.913785 -1.663354 -0.381356 12 1 0 -1.177982 -2.461041 -0.295495 13 1 0 -2.693360 -1.822200 0.361072 14 1 0 -2.363350 -1.718351 -1.375753 15 6 0 1.812780 -1.452788 -0.029932 16 1 0 1.072716 -2.069687 0.474269 17 1 0 2.058142 -1.913366 -0.987014 18 1 0 2.710360 -1.430536 0.586847 19 8 0 1.086251 0.648848 0.979971 20 8 0 0.237880 -0.094641 1.789911 21 1 0 -1.347741 1.817463 1.042035 22 8 0 -2.234878 0.635129 -0.128121 23 8 0 -1.672885 1.910312 0.134866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089309 1.769167 0.000000 4 H 1.089150 1.769581 1.771739 0.000000 5 C 1.518344 2.148373 2.155407 2.156693 0.000000 6 C 2.520853 2.741019 2.770846 3.474904 1.549606 7 H 2.922634 2.735578 3.361327 3.867664 2.161133 8 H 2.571132 2.776234 2.394180 3.621184 2.155729 9 C 3.851673 4.226125 4.017343 4.681184 2.567603 10 H 3.776621 4.415427 4.007753 4.359535 2.358572 11 C 4.966443 5.148976 5.316818 5.754833 3.611650 12 H 4.860444 4.983027 5.419640 5.524510 3.473558 13 H 5.844439 6.134267 6.136946 6.579307 4.426218 14 H 5.366595 5.359752 5.667030 6.257772 4.189354 15 C 2.510040 2.807031 3.455224 2.705548 1.522849 16 H 3.467081 3.793614 4.302447 3.722520 2.176578 17 H 2.741386 2.595888 3.763657 3.007980 2.148644 18 H 2.752445 3.185679 3.717748 2.497383 2.153050 19 O 2.328512 3.289916 2.516748 2.631589 1.435155 20 O 3.591050 4.432636 3.858137 3.884003 2.315009 21 H 4.328423 5.086069 3.954600 4.989370 3.490603 22 O 4.666044 5.092020 4.519106 5.546145 3.607953 23 O 4.314866 4.907072 3.875244 5.134873 3.581363 6 7 8 9 10 6 C 0.000000 7 H 1.092073 0.000000 8 H 1.087359 1.770221 0.000000 9 C 1.518555 2.143839 2.126287 0.000000 10 H 2.153820 2.965756 2.824006 1.306142 0.000000 11 C 2.592812 2.621301 3.352909 1.503264 2.281983 12 H 2.809463 2.636510 3.777860 2.131404 2.540020 13 H 3.514036 3.686492 4.193797 2.149871 2.592205 14 H 2.911763 2.639445 3.487419 2.144140 3.224113 15 C 2.552224 2.660160 3.451644 3.256311 2.908487 16 H 2.787586 2.893889 3.823210 2.966815 2.514896 17 H 2.828833 2.509921 3.686999 3.745237 3.721824 18 H 3.492048 3.700339 4.278303 4.172859 3.576687 19 O 2.401233 3.329558 2.760026 2.781534 2.009898 20 O 2.845604 3.714170 3.445529 2.478101 1.231887 21 H 3.066558 4.098800 2.884312 2.478109 2.253145 22 O 2.470379 3.161189 2.482926 1.388768 2.152867 23 O 2.784886 3.719022 2.376302 2.307086 2.600009 11 12 13 14 15 11 C 0.000000 12 H 1.088615 0.000000 13 H 1.088195 1.770754 0.000000 14 H 1.092683 1.767383 1.770946 0.000000 15 C 3.749017 3.167295 4.538133 4.395660 0.000000 16 H 3.133111 2.410671 3.775896 3.918235 1.087418 17 H 4.025610 3.354198 4.939881 4.442830 1.090111 18 H 4.730152 4.118212 5.422598 5.447676 1.089294 19 O 4.024886 4.052774 4.557914 4.801334 2.442258 20 O 3.435830 3.457374 3.690287 4.407296 2.763459 21 H 3.802964 4.485911 3.939740 4.402174 4.672531 22 O 2.334578 3.275868 2.547152 2.666825 4.555500 23 O 3.618785 4.420279 3.876104 3.990727 4.846386 16 17 18 19 20 16 H 0.000000 17 H 1.769421 0.000000 18 H 1.761552 1.770749 0.000000 19 O 2.765204 3.373210 2.667605 0.000000 20 O 2.515685 3.785820 3.056982 1.388709 0.000000 21 H 4.614207 5.443911 5.217746 2.700709 2.594158 22 O 4.314983 5.065822 5.406805 3.501136 3.213401 23 O 4.847051 5.458909 5.529773 3.149337 3.226458 21 22 23 21 H 0.000000 22 O 1.885257 0.000000 23 O 0.968140 1.418129 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348015 0.809681 -0.995230 2 1 0 2.562498 0.310966 -1.940093 3 1 0 1.954771 1.802847 -1.208717 4 1 0 3.277761 0.912014 -0.437243 5 6 0 1.337892 -0.000788 -0.202665 6 6 0 0.029976 -0.180794 -1.013979 7 1 0 0.170931 -0.999266 -1.723105 8 1 0 -0.156505 0.733810 -1.571719 9 6 0 -1.186449 -0.467316 -0.151293 10 1 0 -0.659802 -0.255416 1.025036 11 6 0 -1.760361 -1.856562 -0.171855 12 1 0 -0.976369 -2.578880 0.048817 13 1 0 -2.554632 -1.963297 0.564290 14 1 0 -2.167853 -2.085185 -1.159599 15 6 0 1.927968 -1.330877 0.246491 16 1 0 1.212723 -1.920965 0.814558 17 1 0 2.239193 -1.904627 -0.626603 18 1 0 2.798421 -1.156346 0.877688 19 8 0 1.024839 0.835809 0.920623 20 8 0 0.198716 0.156656 1.806503 21 1 0 -1.482745 1.823456 0.746258 22 8 0 -2.244274 0.425467 -0.263640 23 8 0 -1.779361 1.762172 -0.173284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8106525 1.0211270 0.9092426 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3324709478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.3160485395 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001400 0.000137 0.000183 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148436783 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007003 0.000002769 -0.000014101 2 1 0.000000771 -0.000000449 -0.000001444 3 1 -0.000003624 -0.000003103 0.000003193 4 1 0.000000437 -0.000002340 -0.000000856 5 6 0.000007218 0.000036341 -0.000013679 6 6 -0.000003799 0.000004495 0.000019736 7 1 0.000006082 -0.000012389 0.000001382 8 1 -0.000019793 0.000001747 0.000009017 9 6 0.000007427 0.000017675 -0.000014882 10 1 -0.000000425 -0.000035981 -0.000005561 11 6 0.000009221 -0.000011371 -0.000001867 12 1 -0.000013039 -0.000000117 -0.000003618 13 1 -0.000000357 0.000003234 -0.000000785 14 1 0.000001643 0.000001116 -0.000001370 15 6 0.000004239 -0.000001458 0.000007157 16 1 0.000014721 -0.000002660 -0.000004671 17 1 0.000003727 0.000000577 -0.000000668 18 1 -0.000002797 0.000000165 0.000002154 19 8 0.000131214 -0.000015707 -0.000019521 20 8 -0.000111067 0.000004495 0.000012772 21 1 -0.000039637 -0.000001172 -0.000008090 22 8 -0.000018601 -0.000026454 0.000059442 23 8 0.000033445 0.000040588 -0.000023740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131214 RMS 0.000025690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084556 RMS 0.000016659 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06393 0.00042 0.00140 0.00206 0.00273 Eigenvalues --- 0.00354 0.00989 0.01530 0.02572 0.03263 Eigenvalues --- 0.03554 0.03584 0.03925 0.04338 0.04358 Eigenvalues --- 0.04396 0.04446 0.04493 0.04606 0.04702 Eigenvalues --- 0.05552 0.06401 0.06881 0.07594 0.08911 Eigenvalues --- 0.10466 0.11507 0.12045 0.12103 0.12381 Eigenvalues --- 0.13121 0.13788 0.14200 0.14326 0.14694 Eigenvalues --- 0.15209 0.15979 0.17385 0.17852 0.19950 Eigenvalues --- 0.21104 0.22637 0.23623 0.24253 0.26857 Eigenvalues --- 0.27517 0.28674 0.30051 0.31028 0.32285 Eigenvalues --- 0.32726 0.32973 0.33115 0.33138 0.33182 Eigenvalues --- 0.33357 0.33391 0.33434 0.33761 0.33856 Eigenvalues --- 0.34034 0.44874 0.48413 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72129 -0.63461 -0.12583 -0.08955 -0.08120 A19 D33 R13 D39 D36 1 0.06141 0.06131 0.05976 0.05719 0.05473 RFO step: Lambda0=2.604423621D-12 Lambda=-1.47176807D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367473 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05850 0.00000 0.00000 -0.00002 -0.00002 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86925 0.00000 0.00000 0.00002 0.00002 2.86928 R5 2.92833 0.00002 0.00000 0.00000 0.00001 2.92834 R6 2.87777 0.00001 0.00000 0.00010 0.00010 2.87787 R7 2.71205 -0.00001 0.00000 -0.00026 -0.00026 2.71179 R8 2.06372 0.00001 0.00000 0.00006 0.00006 2.06378 R9 2.05481 0.00000 0.00000 0.00002 0.00002 2.05483 R10 2.86965 0.00001 0.00000 -0.00028 -0.00028 2.86938 R11 2.46825 -0.00001 0.00000 -0.00016 -0.00016 2.46809 R12 2.84076 0.00001 0.00000 0.00010 0.00010 2.84086 R13 2.62439 0.00003 0.00000 0.00031 0.00031 2.62471 R14 2.32793 0.00000 0.00000 -0.00002 -0.00003 2.32790 R15 2.05718 -0.00001 0.00000 -0.00013 -0.00013 2.05705 R16 2.05639 0.00000 0.00000 0.00001 0.00001 2.05640 R17 2.06487 0.00000 0.00000 0.00003 0.00003 2.06490 R18 2.05492 -0.00001 0.00000 -0.00008 -0.00008 2.05484 R19 2.06001 0.00000 0.00000 0.00002 0.00002 2.06004 R20 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R21 2.62428 0.00008 0.00000 0.00067 0.00067 2.62495 R22 1.82952 -0.00002 0.00000 -0.00028 -0.00028 1.82924 R23 2.67988 0.00003 0.00000 0.00007 0.00007 2.67994 A1 1.89482 0.00000 0.00000 0.00007 0.00007 1.89489 A2 1.89568 0.00000 0.00000 -0.00001 -0.00001 1.89566 A3 1.91693 0.00000 0.00000 -0.00002 -0.00002 1.91690 A4 1.89960 0.00000 0.00000 0.00004 0.00004 1.89964 A5 1.92709 -0.00001 0.00000 -0.00024 -0.00024 1.92686 A6 1.92905 0.00000 0.00000 0.00016 0.00016 1.92921 A7 1.92861 0.00000 0.00000 -0.00042 -0.00042 1.92819 A8 1.94163 -0.00001 0.00000 -0.00024 -0.00024 1.94140 A9 1.81576 0.00001 0.00000 0.00022 0.00022 1.81598 A10 1.96060 0.00001 0.00000 0.00069 0.00069 1.96129 A11 1.86857 -0.00001 0.00000 -0.00013 -0.00013 1.86845 A12 1.94208 0.00000 0.00000 -0.00017 -0.00017 1.94191 A13 1.89451 -0.00002 0.00000 0.00018 0.00018 1.89469 A14 1.89188 0.00001 0.00000 -0.00062 -0.00061 1.89127 A15 1.98295 0.00003 0.00000 -0.00004 -0.00005 1.98291 A16 1.89596 0.00001 0.00000 0.00032 0.00032 1.89628 A17 1.90802 -0.00001 0.00000 0.00062 0.00063 1.90865 A18 1.88885 -0.00002 0.00000 -0.00046 -0.00046 1.88839 A19 1.72950 -0.00001 0.00000 -0.00155 -0.00157 1.72793 A20 2.06283 0.00000 0.00000 0.00053 0.00053 2.06336 A21 2.02963 0.00001 0.00000 0.00031 0.00031 2.02994 A22 1.89250 0.00000 0.00000 0.00103 0.00104 1.89354 A23 1.85010 0.00001 0.00000 0.00043 0.00043 1.85053 A24 1.87779 -0.00002 0.00000 -0.00066 -0.00067 1.87712 A25 2.70592 -0.00001 0.00000 0.00071 0.00067 2.70659 A26 1.91291 0.00002 0.00000 0.00061 0.00061 1.91352 A27 1.93912 -0.00001 0.00000 -0.00014 -0.00014 1.93897 A28 1.92634 -0.00001 0.00000 -0.00028 -0.00028 1.92606 A29 1.90016 0.00000 0.00000 0.00002 0.00002 1.90018 A30 1.88913 -0.00001 0.00000 -0.00006 -0.00006 1.88908 A31 1.89525 0.00000 0.00000 -0.00015 -0.00015 1.89510 A32 1.95323 0.00002 0.00000 0.00049 0.00049 1.95372 A33 1.91145 0.00000 0.00000 0.00020 0.00020 1.91165 A34 1.91835 0.00000 0.00000 -0.00041 -0.00041 1.91794 A35 1.89714 -0.00001 0.00000 -0.00001 -0.00001 1.89713 A36 1.88582 -0.00001 0.00000 -0.00025 -0.00025 1.88557 A37 1.89683 0.00000 0.00000 -0.00004 -0.00004 1.89679 A38 1.92194 0.00000 0.00000 0.00031 0.00029 1.92224 A39 1.74518 0.00002 0.00000 0.00152 0.00149 1.74667 A40 1.92952 0.00006 0.00000 0.00035 0.00035 1.92987 A41 1.79325 -0.00002 0.00000 -0.00072 -0.00072 1.79253 D1 -1.02177 0.00000 0.00000 0.00320 0.00320 -1.01856 D2 1.16859 0.00000 0.00000 0.00362 0.00361 1.17221 D3 -3.02198 0.00000 0.00000 0.00342 0.00342 -3.01856 D4 1.06729 0.00000 0.00000 0.00312 0.00313 1.07041 D5 -3.02554 0.00000 0.00000 0.00354 0.00354 -3.02200 D6 -0.93293 0.00000 0.00000 0.00334 0.00334 -0.92958 D7 -3.11311 0.00000 0.00000 0.00313 0.00313 -3.10998 D8 -0.92275 0.00000 0.00000 0.00354 0.00354 -0.91920 D9 1.16987 0.00000 0.00000 0.00335 0.00335 1.17321 D10 1.41685 0.00000 0.00000 -0.00549 -0.00549 1.41136 D11 -0.63951 -0.00001 0.00000 -0.00563 -0.00563 -0.64514 D12 -2.73979 0.00000 0.00000 -0.00459 -0.00459 -2.74438 D13 -0.76276 0.00000 0.00000 -0.00537 -0.00537 -0.76813 D14 -2.81911 0.00000 0.00000 -0.00551 -0.00551 -2.82463 D15 1.36379 0.00000 0.00000 -0.00447 -0.00447 1.35932 D16 -2.89969 0.00000 0.00000 -0.00551 -0.00550 -2.90520 D17 1.32714 0.00000 0.00000 -0.00565 -0.00564 1.32149 D18 -0.77315 0.00000 0.00000 -0.00460 -0.00460 -0.77775 D19 -3.14048 0.00000 0.00000 0.00030 0.00030 -3.14018 D20 -1.03544 0.00000 0.00000 0.00075 0.00075 -1.03470 D21 1.04725 0.00000 0.00000 0.00057 0.00057 1.04782 D22 -0.96805 0.00000 0.00000 0.00009 0.00009 -0.96796 D23 1.13698 0.00001 0.00000 0.00053 0.00053 1.13751 D24 -3.06351 0.00000 0.00000 0.00036 0.00036 -3.06315 D25 1.12673 0.00000 0.00000 0.00028 0.00028 1.12701 D26 -3.05142 0.00000 0.00000 0.00073 0.00073 -3.05070 D27 -0.96873 0.00000 0.00000 0.00055 0.00055 -0.96817 D28 -3.04144 -0.00004 0.00000 -0.00160 -0.00160 -3.04304 D29 1.19932 -0.00005 0.00000 -0.00117 -0.00118 1.19814 D30 -0.94913 -0.00005 0.00000 -0.00184 -0.00184 -0.95097 D31 0.15426 0.00000 0.00000 0.00133 0.00133 0.15559 D32 -1.88229 0.00000 0.00000 0.00089 0.00090 -1.88139 D33 2.12619 0.00002 0.00000 0.00101 0.00101 2.12721 D34 2.27328 -0.00001 0.00000 0.00199 0.00199 2.27527 D35 0.23673 0.00000 0.00000 0.00155 0.00155 0.23828 D36 -2.03797 0.00001 0.00000 0.00167 0.00167 -2.03630 D37 -1.94774 -0.00001 0.00000 0.00246 0.00246 -1.94528 D38 2.29891 -0.00001 0.00000 0.00202 0.00202 2.30093 D39 0.02420 0.00000 0.00000 0.00214 0.00214 0.02634 D40 0.24508 0.00000 0.00000 0.01656 0.01656 0.26164 D41 2.40742 0.00000 0.00000 0.01680 0.01680 2.42422 D42 -1.86384 -0.00002 0.00000 0.01674 0.01674 -1.84710 D43 0.93204 0.00000 0.00000 -0.00288 -0.00288 0.92916 D44 3.03275 0.00000 0.00000 -0.00254 -0.00255 3.03020 D45 -1.14699 0.00000 0.00000 -0.00302 -0.00302 -1.15002 D46 -1.01523 0.00000 0.00000 -0.00194 -0.00193 -1.01716 D47 1.08548 0.00001 0.00000 -0.00160 -0.00160 1.08388 D48 -3.09427 0.00000 0.00000 -0.00208 -0.00207 -3.09634 D49 -3.00903 0.00000 0.00000 -0.00261 -0.00261 -3.01165 D50 -0.90832 0.00000 0.00000 -0.00228 -0.00228 -0.91060 D51 1.19512 0.00000 0.00000 -0.00275 -0.00275 1.19237 D52 -0.84093 0.00001 0.00000 0.00257 0.00257 -0.83835 D53 1.06094 0.00002 0.00000 0.00110 0.00109 1.06203 D54 3.08287 0.00002 0.00000 0.00218 0.00218 3.08505 D55 0.12049 -0.00002 0.00000 -0.02151 -0.02151 0.09897 D56 -0.86593 0.00002 0.00000 0.00799 0.00799 -0.85794 D57 -1.18109 -0.00006 0.00000 -0.00991 -0.00991 -1.19100 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016659 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-7.356343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352892 0.809838 -0.969911 2 1 0 2.501529 0.440438 -1.984277 3 1 0 2.029203 1.848580 -1.022959 4 1 0 3.303651 0.764287 -0.440543 5 6 0 1.308197 -0.034596 -0.262132 6 6 0 -0.031087 -0.005333 -1.041074 7 1 0 0.031618 -0.717003 -1.867079 8 1 0 -0.166996 0.992453 -1.451348 9 6 0 -1.240486 -0.334375 -0.183958 10 1 0 -0.666382 -0.331870 0.989150 11 6 0 -1.912346 -1.664369 -0.383156 12 1 0 -1.176051 -2.461979 -0.301801 13 1 0 -2.689803 -1.825777 0.360948 14 1 0 -2.364781 -1.716665 -1.376411 15 6 0 1.811600 -1.452646 -0.027718 16 1 0 1.071295 -2.068229 0.477643 17 1 0 2.056644 -1.915096 -0.983994 18 1 0 2.709186 -1.430050 0.589030 19 8 0 1.088293 0.651398 0.978968 20 8 0 0.237388 -0.088555 1.790093 21 1 0 -1.356556 1.819190 1.045490 22 8 0 -2.235457 0.633001 -0.126042 23 8 0 -1.675111 1.909173 0.135858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 H 1.089299 1.769205 0.000000 4 H 1.089150 1.769574 1.771756 0.000000 5 C 1.518357 2.148367 2.155240 2.156822 0.000000 6 C 2.520501 2.739067 2.771663 3.474684 1.549609 7 H 2.919669 2.730177 3.359330 3.864638 2.161293 8 H 2.571957 2.776646 2.395780 3.622041 2.155286 9 C 3.852182 4.224235 4.019960 4.682101 2.567443 10 H 3.775901 4.412866 4.008631 4.359672 2.356489 11 C 4.965706 5.145493 5.318455 5.753980 3.611468 12 H 4.858456 4.977886 5.419837 5.522297 3.473507 13 H 5.843494 6.130721 6.138820 6.578169 4.424993 14 H 5.367020 5.357572 5.669480 6.257963 4.190674 15 C 2.509892 2.808539 3.454844 2.703966 1.522902 16 H 3.467157 3.794737 4.302416 3.721509 2.176936 17 H 2.741027 2.597505 3.763978 3.004906 2.148845 18 H 2.752152 3.188065 3.716222 2.495701 2.152798 19 O 2.328613 3.289766 2.515208 2.633546 1.435017 20 O 3.591669 4.433062 3.856988 3.886520 2.315420 21 H 4.340580 5.095613 3.967709 5.003863 3.499616 22 O 4.668654 5.092068 4.524314 5.549583 3.608558 23 O 4.319267 4.908816 3.881813 5.141116 3.582843 6 7 8 9 10 6 C 0.000000 7 H 1.092103 0.000000 8 H 1.087370 1.770457 0.000000 9 C 1.518408 2.144190 2.125824 0.000000 10 H 2.152216 2.965395 2.821214 1.306056 0.000000 11 C 2.593143 2.622694 3.353503 1.503317 2.282806 12 H 2.809373 2.636949 3.777929 2.131839 2.542377 13 H 3.514037 3.687766 4.194209 2.149820 2.592418 14 H 2.913287 2.642500 3.489297 2.143995 3.224608 15 C 2.552861 2.663222 3.452546 3.254254 2.903541 16 H 2.788779 2.899044 3.823891 2.964506 2.509203 17 H 2.830031 2.513164 3.690100 3.742967 3.716822 18 H 3.492299 3.702739 4.278327 4.171081 3.572191 19 O 2.401016 3.330025 2.756539 2.783407 2.011418 20 O 2.845086 3.716476 3.440792 2.478188 1.231874 21 H 3.072378 4.103945 2.886651 2.482510 2.259773 22 O 2.470628 3.161226 2.482775 1.388934 2.153283 23 O 2.784478 3.717725 2.373607 2.307528 2.601522 11 12 13 14 15 11 C 0.000000 12 H 1.088545 0.000000 13 H 1.088202 1.770716 0.000000 14 H 1.092698 1.767303 1.770865 0.000000 15 C 3.746857 3.165427 4.533533 4.396685 0.000000 16 H 3.131483 2.411044 3.770710 3.920170 1.087375 17 H 4.022033 3.348848 4.934127 4.443238 1.090124 18 H 4.728489 4.117465 5.418275 5.448876 1.089288 19 O 4.027653 4.057183 4.559864 4.804088 2.442046 20 O 3.439121 3.465108 3.691727 4.410077 2.764656 21 H 3.805931 4.491791 3.941057 4.402772 4.679092 22 O 2.334185 3.275994 2.547387 2.664786 4.553929 23 O 3.618820 4.421264 3.876869 3.988647 4.846209 16 17 18 19 20 16 H 0.000000 17 H 1.769392 0.000000 18 H 1.761353 1.770730 0.000000 19 O 2.765499 3.373101 2.666790 0.000000 20 O 2.517346 3.787018 3.058094 1.389062 0.000000 21 H 4.618326 5.451022 5.224574 2.710250 2.595108 22 O 4.312272 5.064683 5.405275 3.502671 3.210480 23 O 4.845543 5.459405 5.529723 3.151069 3.222587 21 22 23 21 H 0.000000 22 O 1.884675 0.000000 23 O 0.967991 1.418165 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350047 0.803253 -0.998546 2 1 0 2.561167 0.301290 -1.942447 3 1 0 1.959758 1.797165 -1.213921 4 1 0 3.281118 0.903871 -0.442461 5 6 0 1.338337 -0.001532 -0.202198 6 6 0 0.030375 -0.182560 -1.013218 7 1 0 0.171643 -1.000887 -1.722495 8 1 0 -0.156498 0.732245 -1.570518 9 6 0 -1.185686 -0.468833 -0.150196 10 1 0 -0.657609 -0.253812 1.024829 11 6 0 -1.759006 -1.858415 -0.168223 12 1 0 -0.974542 -2.580661 0.050658 13 1 0 -2.551371 -1.964793 0.570035 14 1 0 -2.169210 -2.087563 -1.154739 15 6 0 1.926379 -1.330306 0.253647 16 1 0 1.210455 -1.917007 0.824278 17 1 0 2.237664 -1.908675 -0.616388 18 1 0 2.796581 -1.153504 0.884550 19 8 0 1.026426 0.840806 0.916932 20 8 0 0.197046 0.168114 1.805250 21 1 0 -1.491898 1.827262 0.742574 22 8 0 -2.244672 0.422689 -0.263659 23 8 0 -1.781293 1.760320 -0.178716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8108578 1.0208527 0.9089360 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.2919213224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.2755010693 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001913 0.000136 -0.000064 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148434576 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008427 0.000016165 0.000013499 2 1 0.000009355 -0.000004258 0.000005373 3 1 -0.000001418 0.000002636 -0.000016521 4 1 -0.000006753 0.000012670 0.000007468 5 6 -0.000002490 -0.000037754 0.000003002 6 6 -0.000009787 0.000060048 -0.000027847 7 1 -0.000002762 -0.000021686 0.000025719 8 1 0.000023204 -0.000028731 -0.000055125 9 6 0.000051311 -0.000041821 -0.000019531 10 1 -0.000067342 0.000229394 0.000112182 11 6 -0.000010762 0.000025304 -0.000004199 12 1 0.000034122 -0.000001115 0.000014309 13 1 -0.000004760 -0.000005085 -0.000004708 14 1 0.000007849 -0.000001301 -0.000001955 15 6 0.000010736 0.000000624 -0.000041545 16 1 -0.000033591 -0.000003409 0.000003352 17 1 -0.000006037 0.000000703 -0.000002632 18 1 0.000005859 -0.000002771 -0.000005559 19 8 -0.000116068 0.000000749 0.000029496 20 8 0.000072612 -0.000127296 -0.000050903 21 1 0.000096128 -0.000027167 0.000078157 22 8 0.000040258 -0.000003206 -0.000006365 23 8 -0.000081235 -0.000042692 -0.000055665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229394 RMS 0.000048190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133475 RMS 0.000030799 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06414 0.00078 0.00165 0.00201 0.00289 Eigenvalues --- 0.00364 0.00963 0.01518 0.02570 0.03260 Eigenvalues --- 0.03576 0.03584 0.03925 0.04337 0.04359 Eigenvalues --- 0.04396 0.04446 0.04493 0.04609 0.04693 Eigenvalues --- 0.05556 0.06401 0.06881 0.07593 0.08915 Eigenvalues --- 0.10478 0.11536 0.12049 0.12103 0.12381 Eigenvalues --- 0.13125 0.13807 0.14202 0.14333 0.14695 Eigenvalues --- 0.15209 0.15979 0.17387 0.17858 0.19954 Eigenvalues --- 0.21108 0.22640 0.23622 0.24252 0.26863 Eigenvalues --- 0.27517 0.28675 0.30051 0.31028 0.32286 Eigenvalues --- 0.32727 0.32973 0.33116 0.33139 0.33183 Eigenvalues --- 0.33358 0.33392 0.33434 0.33761 0.33857 Eigenvalues --- 0.34036 0.44902 0.48414 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72116 -0.63400 -0.12656 -0.08980 -0.08192 A19 R13 D33 D39 D36 1 0.06227 0.05982 0.05904 0.05509 0.05286 RFO step: Lambda0=6.406346589D-08 Lambda=-4.85796408D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417929 RMS(Int)= 0.00001396 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05848 0.00000 0.00000 0.00001 0.00001 2.05848 R3 2.05820 0.00000 0.00000 0.00001 0.00001 2.05820 R4 2.86928 0.00000 0.00000 0.00001 0.00001 2.86928 R5 2.92834 -0.00004 0.00000 0.00016 0.00017 2.92851 R6 2.87787 -0.00001 0.00000 -0.00003 -0.00003 2.87784 R7 2.71179 0.00004 0.00000 0.00008 0.00008 2.71187 R8 2.06378 -0.00001 0.00000 -0.00003 -0.00003 2.06375 R9 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 R10 2.86938 -0.00001 0.00000 0.00017 0.00017 2.86955 R11 2.46809 0.00001 0.00000 0.00007 0.00006 2.46815 R12 2.84086 -0.00003 0.00000 -0.00006 -0.00006 2.84080 R13 2.62471 -0.00009 0.00000 -0.00002 -0.00002 2.62469 R14 2.32790 -0.00008 0.00000 -0.00050 -0.00051 2.32740 R15 2.05705 0.00002 0.00000 0.00008 0.00008 2.05714 R16 2.05640 0.00000 0.00000 -0.00001 -0.00001 2.05640 R17 2.06490 0.00000 0.00000 -0.00002 -0.00002 2.06488 R18 2.05484 0.00003 0.00000 0.00005 0.00005 2.05489 R19 2.06004 0.00000 0.00000 -0.00002 -0.00002 2.06002 R20 2.05846 0.00000 0.00000 0.00001 0.00001 2.05847 R21 2.62495 -0.00005 0.00000 -0.00044 -0.00044 2.62451 R22 1.82924 0.00011 0.00000 0.00008 0.00008 1.82932 R23 2.67994 -0.00005 0.00000 0.00004 0.00004 2.67999 A1 1.89489 -0.00001 0.00000 -0.00001 -0.00001 1.89488 A2 1.89566 0.00000 0.00000 -0.00001 -0.00001 1.89565 A3 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A4 1.89964 0.00000 0.00000 -0.00001 -0.00001 1.89963 A5 1.92686 0.00001 0.00000 0.00018 0.00018 1.92704 A6 1.92921 0.00000 0.00000 -0.00017 -0.00017 1.92905 A7 1.92819 0.00000 0.00000 0.00022 0.00022 1.92841 A8 1.94140 0.00002 0.00000 0.00012 0.00012 1.94152 A9 1.81598 -0.00001 0.00000 -0.00018 -0.00018 1.81580 A10 1.96129 -0.00003 0.00000 -0.00061 -0.00061 1.96068 A11 1.86845 0.00001 0.00000 0.00051 0.00051 1.86896 A12 1.94191 0.00001 0.00000 -0.00001 -0.00001 1.94190 A13 1.89469 0.00002 0.00000 -0.00040 -0.00039 1.89430 A14 1.89127 0.00002 0.00000 0.00062 0.00063 1.89189 A15 1.98291 -0.00007 0.00000 0.00052 0.00050 1.98340 A16 1.89628 -0.00002 0.00000 -0.00030 -0.00030 1.89598 A17 1.90865 0.00002 0.00000 -0.00069 -0.00069 1.90796 A18 1.88839 0.00003 0.00000 0.00024 0.00024 1.88863 A19 1.72793 0.00005 0.00000 0.00152 0.00151 1.72944 A20 2.06336 -0.00005 0.00000 -0.00051 -0.00050 2.06286 A21 2.02994 0.00000 0.00000 -0.00031 -0.00031 2.02963 A22 1.89354 -0.00001 0.00000 -0.00099 -0.00098 1.89256 A23 1.85053 -0.00005 0.00000 -0.00016 -0.00016 1.85037 A24 1.87712 0.00005 0.00000 0.00044 0.00044 1.87756 A25 2.70659 0.00001 0.00000 -0.00035 -0.00040 2.70620 A26 1.91352 -0.00004 0.00000 -0.00044 -0.00044 1.91307 A27 1.93897 0.00002 0.00000 0.00008 0.00008 1.93905 A28 1.92606 0.00000 0.00000 0.00023 0.00023 1.92629 A29 1.90018 0.00001 0.00000 -0.00004 -0.00004 1.90015 A30 1.88908 0.00001 0.00000 0.00004 0.00004 1.88912 A31 1.89510 0.00000 0.00000 0.00013 0.00013 1.89523 A32 1.95372 -0.00003 0.00000 -0.00043 -0.00043 1.95329 A33 1.91165 0.00000 0.00000 -0.00007 -0.00007 1.91158 A34 1.91794 0.00001 0.00000 0.00027 0.00027 1.91822 A35 1.89713 0.00001 0.00000 0.00002 0.00002 1.89715 A36 1.88557 0.00001 0.00000 0.00019 0.00019 1.88576 A37 1.89679 0.00000 0.00000 0.00003 0.00003 1.89682 A38 1.92224 0.00002 0.00000 -0.00029 -0.00030 1.92193 A39 1.74667 -0.00004 0.00000 -0.00122 -0.00126 1.74541 A40 1.92987 -0.00013 0.00000 -0.00043 -0.00043 1.92944 A41 1.79253 0.00001 0.00000 0.00027 0.00027 1.79280 D1 -1.01856 0.00000 0.00000 -0.00327 -0.00327 -1.02183 D2 1.17221 -0.00002 0.00000 -0.00381 -0.00381 1.16840 D3 -3.01856 -0.00001 0.00000 -0.00387 -0.00387 -3.02243 D4 1.07041 0.00000 0.00000 -0.00316 -0.00316 1.06725 D5 -3.02200 -0.00002 0.00000 -0.00370 -0.00371 -3.02571 D6 -0.92958 -0.00001 0.00000 -0.00376 -0.00376 -0.93334 D7 -3.10998 0.00000 0.00000 -0.00316 -0.00316 -3.11314 D8 -0.91920 -0.00002 0.00000 -0.00370 -0.00370 -0.92291 D9 1.17321 -0.00001 0.00000 -0.00376 -0.00376 1.16945 D10 1.41136 0.00003 0.00000 0.00655 0.00655 1.41791 D11 -0.64514 0.00003 0.00000 0.00678 0.00678 -0.63836 D12 -2.74438 0.00002 0.00000 0.00572 0.00572 -2.73866 D13 -0.76813 0.00002 0.00000 0.00668 0.00668 -0.76145 D14 -2.82463 0.00002 0.00000 0.00691 0.00691 -2.81772 D15 1.35932 0.00001 0.00000 0.00585 0.00585 1.36516 D16 -2.90520 0.00002 0.00000 0.00672 0.00672 -2.89847 D17 1.32149 0.00002 0.00000 0.00695 0.00695 1.32844 D18 -0.77775 0.00001 0.00000 0.00589 0.00589 -0.77186 D19 -3.14018 0.00001 0.00000 -0.00019 -0.00019 -3.14036 D20 -1.03470 0.00000 0.00000 -0.00049 -0.00049 -1.03519 D21 1.04782 0.00000 0.00000 -0.00032 -0.00033 1.04750 D22 -0.96796 0.00000 0.00000 -0.00027 -0.00026 -0.96823 D23 1.13751 -0.00001 0.00000 -0.00057 -0.00057 1.13695 D24 -3.06315 0.00000 0.00000 -0.00041 -0.00040 -3.06355 D25 1.12701 0.00000 0.00000 -0.00004 -0.00004 1.12698 D26 -3.05070 -0.00001 0.00000 -0.00034 -0.00034 -3.05103 D27 -0.96817 0.00000 0.00000 -0.00017 -0.00018 -0.96835 D28 -3.04304 0.00004 0.00000 0.00028 0.00027 -3.04277 D29 1.19814 0.00004 0.00000 -0.00011 -0.00012 1.19802 D30 -0.95097 0.00006 0.00000 0.00031 0.00031 -0.95067 D31 0.15559 0.00001 0.00000 -0.00145 -0.00145 0.15415 D32 -1.88139 0.00001 0.00000 -0.00105 -0.00105 -1.88244 D33 2.12721 -0.00002 0.00000 -0.00084 -0.00084 2.12636 D34 2.27527 0.00000 0.00000 -0.00212 -0.00211 2.27315 D35 0.23828 0.00000 0.00000 -0.00172 -0.00172 0.23657 D36 -2.03630 -0.00003 0.00000 -0.00151 -0.00151 -2.03781 D37 -1.94528 0.00000 0.00000 -0.00273 -0.00272 -1.94800 D38 2.30093 0.00000 0.00000 -0.00233 -0.00233 2.29860 D39 0.02634 -0.00002 0.00000 -0.00212 -0.00212 0.02422 D40 0.26164 -0.00002 0.00000 -0.02035 -0.02035 0.24129 D41 2.42422 -0.00005 0.00000 -0.02056 -0.02056 2.40366 D42 -1.84710 -0.00002 0.00000 -0.02060 -0.02060 -1.86770 D43 0.92916 0.00001 0.00000 0.00345 0.00344 0.93260 D44 3.03020 0.00001 0.00000 0.00316 0.00316 3.03336 D45 -1.15002 0.00002 0.00000 0.00353 0.00352 -1.14649 D46 -1.01716 -0.00002 0.00000 0.00251 0.00251 -1.01465 D47 1.08388 -0.00002 0.00000 0.00222 0.00223 1.08611 D48 -3.09634 -0.00001 0.00000 0.00259 0.00259 -3.09375 D49 -3.01165 0.00002 0.00000 0.00297 0.00297 -3.00868 D50 -0.91060 0.00002 0.00000 0.00268 0.00268 -0.90792 D51 1.19237 0.00003 0.00000 0.00305 0.00305 1.19541 D52 -0.83835 -0.00002 0.00000 -0.00161 -0.00160 -0.83996 D53 1.06203 0.00001 0.00000 -0.00001 -0.00002 1.06201 D54 3.08505 -0.00001 0.00000 -0.00102 -0.00102 3.08402 D55 0.09897 0.00002 0.00000 0.02570 0.02570 0.12467 D56 -0.85794 0.00000 0.00000 -0.00855 -0.00855 -0.86649 D57 -1.19100 0.00012 0.00000 0.00150 0.00150 -1.18950 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014946 0.001800 NO RMS Displacement 0.004180 0.001200 NO Predicted change in Energy=-2.403411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351492 0.812406 -0.967662 2 1 0 2.503668 0.443326 -1.981620 3 1 0 2.024404 1.850037 -1.021651 4 1 0 3.301218 0.770192 -0.436157 5 6 0 1.308303 -0.035622 -0.261954 6 6 0 -0.030988 -0.007766 -1.041116 7 1 0 0.031373 -0.722653 -1.864346 8 1 0 -0.166253 0.988366 -1.455555 9 6 0 -1.241189 -0.333355 -0.183652 10 1 0 -0.669068 -0.330116 0.990459 11 6 0 -1.914310 -1.662980 -0.380816 12 1 0 -1.179129 -2.461112 -0.294088 13 1 0 -2.694482 -1.820950 0.361178 14 1 0 -2.363281 -1.718181 -1.375475 15 6 0 1.814113 -1.453339 -0.030836 16 1 0 1.074581 -2.070976 0.473208 17 1 0 2.059531 -1.913227 -0.988238 18 1 0 2.711821 -1.430926 0.585752 19 8 0 1.087315 0.647154 0.980778 20 8 0 0.238146 -0.096465 1.789973 21 1 0 -1.353890 1.821310 1.042463 22 8 0 -2.234718 0.635652 -0.128549 23 8 0 -1.672218 1.911037 0.132682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089719 0.000000 3 H 1.089303 1.769200 0.000000 4 H 1.089155 1.769571 1.771757 0.000000 5 C 1.518360 2.148380 2.155377 2.156709 0.000000 6 C 2.520772 2.740896 2.770640 3.474880 1.549699 7 H 2.922910 2.735964 3.361702 3.867841 2.161070 8 H 2.570611 2.775300 2.393685 3.620791 2.155817 9 C 3.851598 4.226095 4.016659 4.681350 2.568013 10 H 3.776689 4.415622 4.007050 4.359941 2.359081 11 C 4.966790 5.149527 5.316524 5.755443 3.612155 12 H 4.861575 4.984628 5.420146 5.525851 3.474386 13 H 5.844847 6.134852 6.136469 6.580135 4.426961 14 H 5.366495 5.359731 5.666494 6.257864 4.189447 15 C 2.509984 2.806846 3.455175 2.705523 1.522886 16 H 3.467060 3.793440 4.302455 3.722512 2.176639 17 H 2.741303 2.595652 3.763577 3.007876 2.148775 18 H 2.752357 3.185522 3.717662 2.497320 2.152984 19 O 2.328491 3.289894 2.516900 2.631390 1.435062 20 O 3.591216 4.432706 3.858085 3.884477 2.315026 21 H 4.334553 5.091627 3.959074 4.996118 3.498138 22 O 4.665691 5.091479 4.518017 5.546107 3.608518 23 O 4.313699 4.905351 3.873141 5.134216 3.581721 6 7 8 9 10 6 C 0.000000 7 H 1.092090 0.000000 8 H 1.087353 1.770241 0.000000 9 C 1.518499 2.143759 2.126070 0.000000 10 H 2.153683 2.965572 2.823863 1.306089 0.000000 11 C 2.592804 2.621214 3.352671 1.503285 2.282006 12 H 2.809837 2.636905 3.778072 2.131525 2.539955 13 H 3.514010 3.686394 4.193414 2.149846 2.592466 14 H 2.911513 2.639023 3.486939 2.144125 3.224085 15 C 2.552399 2.659666 3.451608 3.257697 2.910475 16 H 2.787884 2.893168 3.823529 2.968768 2.517629 17 H 2.829107 2.509673 3.686698 3.746747 3.723807 18 H 3.492146 3.699923 4.278226 4.174079 3.578545 19 O 2.401578 3.329582 2.761082 2.781947 2.009983 20 O 2.845235 3.713343 3.445845 2.477851 1.231606 21 H 3.071952 4.103686 2.888662 2.481661 2.258388 22 O 2.470464 3.161195 2.482720 1.388924 2.153170 23 O 2.784465 3.718423 2.375237 2.307196 2.600934 11 12 13 14 15 11 C 0.000000 12 H 1.088590 0.000000 13 H 1.088199 1.770727 0.000000 14 H 1.092688 1.767359 1.770937 0.000000 15 C 3.750677 3.169291 4.540511 4.396455 0.000000 16 H 3.135170 2.412501 3.779008 3.919310 1.087402 17 H 4.027779 3.357222 4.942679 4.444014 1.090113 18 H 4.731722 4.120060 5.425003 5.448448 1.089294 19 O 4.024974 4.052577 4.558227 4.801391 2.442063 20 O 3.435020 3.455943 3.689934 4.406523 2.764078 21 H 3.805269 4.489549 3.940481 4.403781 4.680976 22 O 2.334525 3.275915 2.546784 2.666811 4.557023 23 O 3.618824 4.420516 3.876205 3.990405 4.847708 16 17 18 19 20 16 H 0.000000 17 H 1.769417 0.000000 18 H 1.761500 1.770746 0.000000 19 O 2.765144 3.373097 2.667111 0.000000 20 O 2.516384 3.786361 3.057778 1.388832 0.000000 21 H 4.622923 5.451785 5.226435 2.709599 2.602154 22 O 4.317338 5.067191 5.408254 3.502376 3.214307 23 O 4.849464 5.459617 5.531166 3.151459 3.228958 21 22 23 21 H 0.000000 22 O 1.884916 0.000000 23 O 0.968032 1.418187 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346970 0.812754 -0.994383 2 1 0 2.561227 0.316035 -1.940349 3 1 0 1.952666 1.805971 -1.205629 4 1 0 3.277030 0.914805 -0.436859 5 6 0 1.338106 -0.000137 -0.202665 6 6 0 0.029789 -0.179510 -1.013652 7 1 0 0.170824 -0.997183 -1.723709 8 1 0 -0.157101 0.735646 -1.570337 9 6 0 -1.186554 -0.467202 -0.151339 10 1 0 -0.659858 -0.256727 1.025165 11 6 0 -1.760423 -1.856462 -0.173649 12 1 0 -0.976655 -2.579109 0.046621 13 1 0 -2.555076 -1.963916 0.561985 14 1 0 -2.167468 -2.083981 -1.161837 15 6 0 1.929747 -1.330676 0.243217 16 1 0 1.215522 -1.922665 0.810558 17 1 0 2.241016 -1.902323 -0.631241 18 1 0 2.800419 -1.156549 0.874226 19 8 0 1.025545 0.833665 0.922716 20 8 0 0.199225 0.152501 1.807061 21 1 0 -1.490099 1.825302 0.749174 22 8 0 -2.244712 0.425536 -0.262817 23 8 0 -1.779841 1.762309 -0.172329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8104629 1.0207454 0.9090010 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.2711488982 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.2547307957 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002700 -0.000233 -0.000092 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148436839 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003076 0.000001976 -0.000000535 2 1 -0.000001517 0.000001709 -0.000000765 3 1 0.000000265 0.000000942 0.000001069 4 1 -0.000000807 -0.000001016 -0.000001512 5 6 -0.000011357 -0.000009808 -0.000004920 6 6 0.000001331 0.000013091 -0.000003237 7 1 0.000003001 0.000001204 0.000000441 8 1 0.000000877 -0.000005120 -0.000001513 9 6 -0.000012861 0.000028563 -0.000007006 10 1 0.000030513 -0.000035086 0.000016291 11 6 -0.000005083 0.000009551 0.000003294 12 1 0.000012567 -0.000000307 0.000003797 13 1 -0.000000475 -0.000002487 -0.000000445 14 1 0.000001242 0.000001057 0.000000640 15 6 0.000001756 0.000002089 -0.000001525 16 1 -0.000014450 -0.000001021 0.000000901 17 1 -0.000000082 0.000001494 -0.000001276 18 1 0.000001368 -0.000001088 -0.000000924 19 8 0.000004571 -0.000011214 0.000012863 20 8 -0.000021386 0.000027460 -0.000012532 21 1 0.000043030 -0.000016031 0.000013858 22 8 0.000022295 -0.000002942 0.000009405 23 8 -0.000051721 -0.000003016 -0.000026368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051721 RMS 0.000013432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068391 RMS 0.000010607 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06452 0.00138 0.00158 0.00202 0.00277 Eigenvalues --- 0.00351 0.01086 0.01728 0.02651 0.03128 Eigenvalues --- 0.03583 0.03607 0.03913 0.04336 0.04359 Eigenvalues --- 0.04395 0.04449 0.04491 0.04610 0.04667 Eigenvalues --- 0.05556 0.06387 0.06883 0.07580 0.08926 Eigenvalues --- 0.10482 0.11576 0.12056 0.12103 0.12382 Eigenvalues --- 0.13126 0.13815 0.14204 0.14347 0.14696 Eigenvalues --- 0.15210 0.15981 0.17369 0.17859 0.19960 Eigenvalues --- 0.21124 0.22645 0.23646 0.24253 0.26873 Eigenvalues --- 0.27517 0.28678 0.30075 0.31032 0.32286 Eigenvalues --- 0.32729 0.32973 0.33116 0.33140 0.33183 Eigenvalues --- 0.33359 0.33394 0.33436 0.33761 0.33857 Eigenvalues --- 0.34041 0.44926 0.48455 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72205 -0.63227 -0.12772 -0.09466 -0.08347 A19 R13 D33 D39 D36 1 0.06320 0.05913 0.05881 0.05556 0.05314 RFO step: Lambda0=1.112288335D-08 Lambda=-4.80677393D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114415 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05848 0.00000 0.00000 0.00000 0.00000 2.05849 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86928 0.00000 0.00000 -0.00002 -0.00002 2.86927 R5 2.92851 -0.00001 0.00000 -0.00011 -0.00011 2.92839 R6 2.87784 -0.00001 0.00000 -0.00002 -0.00002 2.87781 R7 2.71187 0.00001 0.00000 0.00009 0.00009 2.71196 R8 2.06375 0.00000 0.00000 -0.00001 -0.00001 2.06374 R9 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R10 2.86955 0.00000 0.00000 0.00000 0.00000 2.86955 R11 2.46815 0.00001 0.00000 -0.00044 -0.00044 2.46771 R12 2.84080 -0.00001 0.00000 -0.00001 -0.00001 2.84079 R13 2.62469 -0.00002 0.00000 -0.00016 -0.00016 2.62453 R14 2.32740 -0.00003 0.00000 0.00054 0.00054 2.32794 R15 2.05714 0.00001 0.00000 0.00003 0.00003 2.05717 R16 2.05640 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R18 2.05489 0.00001 0.00000 0.00003 0.00003 2.05493 R19 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R20 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R21 2.62451 -0.00002 0.00000 0.00004 0.00004 2.62455 R22 1.82932 0.00003 0.00000 0.00015 0.00015 1.82947 R23 2.67999 -0.00002 0.00000 -0.00005 -0.00005 2.67993 A1 1.89488 0.00000 0.00000 -0.00001 -0.00001 1.89487 A2 1.89565 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91691 0.00000 0.00000 0.00001 0.00001 1.91692 A4 1.89963 0.00000 0.00000 -0.00001 -0.00001 1.89962 A5 1.92704 0.00000 0.00000 0.00001 0.00001 1.92705 A6 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A7 1.92841 0.00000 0.00000 0.00006 0.00006 1.92847 A8 1.94152 0.00001 0.00000 0.00009 0.00009 1.94161 A9 1.81580 -0.00001 0.00000 -0.00004 -0.00004 1.81576 A10 1.96068 -0.00002 0.00000 -0.00006 -0.00006 1.96062 A11 1.86896 0.00001 0.00000 -0.00010 -0.00010 1.86886 A12 1.94190 0.00000 0.00000 0.00004 0.00004 1.94194 A13 1.89430 0.00000 0.00000 0.00001 0.00001 1.89431 A14 1.89189 0.00001 0.00000 0.00010 0.00010 1.89199 A15 1.98340 -0.00002 0.00000 -0.00033 -0.00033 1.98307 A16 1.89598 0.00000 0.00000 0.00004 0.00004 1.89601 A17 1.90796 0.00001 0.00000 0.00003 0.00003 1.90800 A18 1.88863 0.00001 0.00000 0.00016 0.00016 1.88879 A19 1.72944 0.00001 0.00000 0.00001 0.00001 1.72945 A20 2.06286 -0.00001 0.00000 -0.00007 -0.00007 2.06278 A21 2.02963 0.00001 0.00000 0.00014 0.00014 2.02978 A22 1.89256 -0.00001 0.00000 0.00006 0.00006 1.89262 A23 1.85037 -0.00001 0.00000 -0.00032 -0.00032 1.85005 A24 1.87756 0.00000 0.00000 0.00011 0.00011 1.87768 A25 2.70620 0.00001 0.00000 -0.00011 -0.00011 2.70608 A26 1.91307 -0.00001 0.00000 -0.00009 -0.00009 1.91298 A27 1.93905 0.00001 0.00000 0.00006 0.00006 1.93911 A28 1.92629 0.00000 0.00000 -0.00002 -0.00002 1.92627 A29 1.90015 0.00000 0.00000 0.00002 0.00002 1.90017 A30 1.88912 0.00001 0.00000 0.00001 0.00001 1.88913 A31 1.89523 0.00000 0.00000 0.00002 0.00002 1.89524 A32 1.95329 -0.00001 0.00000 -0.00005 -0.00005 1.95324 A33 1.91158 0.00000 0.00000 -0.00003 -0.00003 1.91155 A34 1.91822 0.00000 0.00000 0.00006 0.00006 1.91828 A35 1.89715 0.00000 0.00000 -0.00002 -0.00002 1.89713 A36 1.88576 0.00001 0.00000 0.00002 0.00002 1.88579 A37 1.89682 0.00000 0.00000 0.00001 0.00001 1.89683 A38 1.92193 0.00000 0.00000 0.00014 0.00014 1.92208 A39 1.74541 0.00000 0.00000 0.00013 0.00013 1.74554 A40 1.92944 -0.00001 0.00000 0.00008 0.00008 1.92952 A41 1.79280 0.00000 0.00000 0.00014 0.00014 1.79294 D1 -1.02183 0.00001 0.00000 0.00008 0.00008 -1.02175 D2 1.16840 0.00000 0.00000 0.00012 0.00012 1.16851 D3 -3.02243 0.00000 0.00000 0.00019 0.00019 -3.02224 D4 1.06725 0.00001 0.00000 0.00008 0.00008 1.06733 D5 -3.02571 0.00000 0.00000 0.00011 0.00011 -3.02560 D6 -0.93334 0.00000 0.00000 0.00018 0.00018 -0.93316 D7 -3.11314 0.00001 0.00000 0.00007 0.00007 -3.11306 D8 -0.92291 0.00000 0.00000 0.00011 0.00011 -0.92280 D9 1.16945 0.00000 0.00000 0.00018 0.00018 1.16963 D10 1.41791 0.00000 0.00000 -0.00088 -0.00088 1.41703 D11 -0.63836 0.00000 0.00000 -0.00099 -0.00099 -0.63935 D12 -2.73866 0.00000 0.00000 -0.00105 -0.00105 -2.73971 D13 -0.76145 0.00000 0.00000 -0.00100 -0.00100 -0.76245 D14 -2.81772 0.00000 0.00000 -0.00111 -0.00111 -2.81883 D15 1.36516 -0.00001 0.00000 -0.00117 -0.00117 1.36399 D16 -2.89847 0.00000 0.00000 -0.00095 -0.00095 -2.89942 D17 1.32844 0.00000 0.00000 -0.00106 -0.00106 1.32739 D18 -0.77186 -0.00001 0.00000 -0.00112 -0.00112 -0.77298 D19 -3.14036 0.00000 0.00000 -0.00013 -0.00013 -3.14049 D20 -1.03519 0.00000 0.00000 -0.00020 -0.00020 -1.03539 D21 1.04750 0.00000 0.00000 -0.00017 -0.00017 1.04732 D22 -0.96823 0.00000 0.00000 -0.00003 -0.00003 -0.96825 D23 1.13695 0.00000 0.00000 -0.00010 -0.00010 1.13685 D24 -3.06355 0.00000 0.00000 -0.00007 -0.00007 -3.06362 D25 1.12698 0.00000 0.00000 -0.00016 -0.00016 1.12681 D26 -3.05103 0.00000 0.00000 -0.00024 -0.00024 -3.05127 D27 -0.96835 0.00000 0.00000 -0.00020 -0.00020 -0.96855 D28 -3.04277 0.00000 0.00000 0.00027 0.00027 -3.04249 D29 1.19802 0.00000 0.00000 0.00026 0.00026 1.19829 D30 -0.95067 0.00001 0.00000 0.00038 0.00038 -0.95029 D31 0.15415 0.00001 0.00000 0.00007 0.00007 0.15421 D32 -1.88244 0.00001 0.00000 0.00001 0.00001 -1.88243 D33 2.12636 0.00001 0.00000 -0.00024 -0.00024 2.12612 D34 2.27315 0.00000 0.00000 -0.00012 -0.00012 2.27304 D35 0.23657 0.00000 0.00000 -0.00017 -0.00017 0.23640 D36 -2.03781 0.00000 0.00000 -0.00043 -0.00043 -2.03824 D37 -1.94800 0.00000 0.00000 0.00004 0.00004 -1.94796 D38 2.29860 0.00001 0.00000 -0.00001 -0.00001 2.29859 D39 0.02422 0.00000 0.00000 -0.00027 -0.00027 0.02395 D40 0.24129 0.00001 0.00000 0.00473 0.00473 0.24602 D41 2.40366 0.00000 0.00000 0.00467 0.00467 2.40833 D42 -1.86770 0.00000 0.00000 0.00468 0.00468 -1.86303 D43 0.93260 0.00000 0.00000 -0.00033 -0.00033 0.93227 D44 3.03336 0.00000 0.00000 -0.00032 -0.00032 3.03303 D45 -1.14649 0.00000 0.00000 -0.00028 -0.00028 -1.14677 D46 -1.01465 0.00000 0.00000 -0.00035 -0.00035 -1.01500 D47 1.08611 0.00000 0.00000 -0.00034 -0.00034 1.08576 D48 -3.09375 0.00000 0.00000 -0.00030 -0.00030 -3.09404 D49 -3.00868 0.00001 0.00000 -0.00007 -0.00007 -3.00875 D50 -0.90792 0.00001 0.00000 -0.00006 -0.00006 -0.90799 D51 1.19541 0.00001 0.00000 -0.00002 -0.00002 1.19540 D52 -0.83996 0.00001 0.00000 0.00029 0.00029 -0.83967 D53 1.06201 0.00002 0.00000 0.00018 0.00018 1.06218 D54 3.08402 0.00002 0.00000 0.00015 0.00015 3.08417 D55 0.12467 -0.00002 0.00000 -0.00569 -0.00569 0.11898 D56 -0.86649 0.00002 0.00000 0.00171 0.00171 -0.86478 D57 -1.18950 0.00007 0.00000 0.00418 0.00418 -1.18532 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006890 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-2.347885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351539 0.812171 -0.967952 2 1 0 2.503663 0.442674 -1.981766 3 1 0 2.024861 1.849911 -1.022352 4 1 0 3.301200 0.769790 -0.436350 5 6 0 1.307967 -0.035193 -0.262035 6 6 0 -0.031197 -0.007251 -1.041292 7 1 0 0.031323 -0.721854 -1.864750 8 1 0 -0.166693 0.988997 -1.455370 9 6 0 -1.241120 -0.333558 -0.183705 10 1 0 -0.668877 -0.330590 0.990086 11 6 0 -1.913820 -1.663316 -0.381370 12 1 0 -1.178206 -2.461160 -0.295468 13 1 0 -2.693591 -1.822104 0.360866 14 1 0 -2.363191 -1.718077 -1.375869 15 6 0 1.813141 -1.453000 -0.030159 16 1 0 1.073267 -2.070025 0.474172 17 1 0 2.058331 -1.913484 -0.987332 18 1 0 2.710851 -1.430727 0.586429 19 8 0 1.086978 0.648317 0.980348 20 8 0 0.237714 -0.094651 1.790076 21 1 0 -1.350244 1.819327 1.042230 22 8 0 -2.234820 0.635094 -0.127602 23 8 0 -1.672636 1.910524 0.133942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089304 1.769192 0.000000 4 H 1.089152 1.769571 1.771751 0.000000 5 C 1.518351 2.148376 2.155374 2.156702 0.000000 6 C 2.520767 2.740883 2.770701 3.474855 1.549639 7 H 2.922479 2.735376 3.361220 3.867483 2.161022 8 H 2.571058 2.776033 2.394073 3.621151 2.155837 9 C 3.851615 4.225985 4.017150 4.681226 2.567683 10 H 3.776603 4.415297 4.007582 4.359710 2.358597 11 C 4.966428 5.148846 5.316656 5.754951 3.611777 12 H 4.860662 4.983173 5.419717 5.524850 3.473829 13 H 5.844528 6.134215 6.136837 6.579589 4.426457 14 H 5.366305 5.359311 5.666613 6.257595 4.189286 15 C 2.510046 2.806986 3.455213 2.705570 1.522874 16 H 3.467097 3.793590 4.302443 3.722538 2.176609 17 H 2.741449 2.595901 3.763707 3.008034 2.148739 18 H 2.752417 3.185621 3.717707 2.497371 2.153019 19 O 2.328484 3.289894 2.516795 2.631457 1.435109 20 O 3.591282 4.432835 3.858104 3.884479 2.315197 21 H 4.331097 5.088450 3.956611 4.992360 3.493771 22 O 4.666073 5.091971 4.518986 5.546259 3.608143 23 O 4.314457 4.906350 3.874554 5.134740 3.581425 6 7 8 9 10 6 C 0.000000 7 H 1.092085 0.000000 8 H 1.087350 1.770258 0.000000 9 C 1.518500 2.143781 2.126188 0.000000 10 H 2.153527 2.965376 2.823783 1.305855 0.000000 11 C 2.592743 2.621135 3.352714 1.503281 2.281870 12 H 2.809546 2.636436 3.777845 2.131464 2.539960 13 H 3.513983 3.686336 4.193592 2.149884 2.592295 14 H 2.911539 2.639159 3.487000 2.144106 3.223904 15 C 2.552286 2.659920 3.451713 3.256568 2.908800 16 H 2.787743 2.893747 3.823382 2.967239 2.515326 17 H 2.828916 2.509703 3.687030 3.745444 3.722015 18 H 3.492075 3.700088 4.278348 4.173123 3.577122 19 O 2.401481 3.329618 2.760520 2.781930 2.010318 20 O 2.845452 3.713992 3.445396 2.477870 1.231893 21 H 3.068768 4.100837 2.885870 2.479867 2.255909 22 O 2.470504 3.161392 2.483015 1.388840 2.152661 23 O 2.784485 3.718556 2.375497 2.307165 2.600598 11 12 13 14 15 11 C 0.000000 12 H 1.088606 0.000000 13 H 1.088196 1.770751 0.000000 14 H 1.092686 1.767379 1.770942 0.000000 15 C 3.749376 3.167796 4.538697 4.395787 0.000000 16 H 3.133696 2.411320 3.776708 3.918643 1.087420 17 H 4.025886 3.354668 4.940319 4.442859 1.090112 18 H 4.730572 4.118774 5.423287 5.447851 1.089293 19 O 4.025259 4.053099 4.558447 4.801587 2.442124 20 O 3.435839 3.457556 3.690432 4.407202 2.764116 21 H 3.804347 4.487940 3.940667 4.403009 4.676018 22 O 2.334551 3.275883 2.546938 2.666845 4.555834 23 O 3.618847 4.420461 3.876384 3.990381 4.846738 16 17 18 19 20 16 H 0.000000 17 H 1.769421 0.000000 18 H 1.761529 1.770751 0.000000 19 O 2.765102 3.373146 2.667313 0.000000 20 O 2.516318 3.786396 3.057821 1.388852 0.000000 21 H 4.617700 5.447145 5.221408 2.704652 2.596959 22 O 4.315466 5.066116 5.407136 3.501723 3.213012 23 O 4.847733 5.458975 5.530249 3.150402 3.226909 21 22 23 21 H 0.000000 22 O 1.885043 0.000000 23 O 0.968112 1.418160 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347742 0.810219 -0.995207 2 1 0 2.562035 0.311815 -1.940277 3 1 0 1.954237 1.803372 -1.208241 4 1 0 3.277642 0.912524 -0.437468 5 6 0 1.337979 -0.000657 -0.202587 6 6 0 0.029925 -0.180559 -1.013766 7 1 0 0.171009 -0.998935 -1.722995 8 1 0 -0.156776 0.734089 -1.571342 9 6 0 -1.186402 -0.467405 -0.151146 10 1 0 -0.659772 -0.255893 1.024940 11 6 0 -1.760281 -1.856675 -0.172268 12 1 0 -0.976365 -2.579100 0.048277 13 1 0 -2.554704 -1.963659 0.563678 14 1 0 -2.167596 -2.084903 -1.160179 15 6 0 1.928412 -1.330843 0.245900 16 1 0 1.213459 -1.921241 0.814015 17 1 0 2.239508 -1.904292 -0.627438 18 1 0 2.799000 -1.156330 0.876916 19 8 0 1.025384 0.835374 0.921189 20 8 0 0.198465 0.156339 1.806640 21 1 0 -1.485711 1.824834 0.746513 22 8 0 -2.244421 0.425321 -0.262998 23 8 0 -1.779455 1.762121 -0.173825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105370 1.0210110 0.9091594 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3081801260 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.2917589487 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000690 0.000084 0.000112 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437057 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000536 -0.000000208 -0.000001720 2 1 -0.000001093 0.000000473 -0.000000751 3 1 -0.000000687 -0.000000050 0.000000711 4 1 0.000000213 -0.000000385 -0.000001083 5 6 0.000003622 0.000006017 -0.000001249 6 6 -0.000003215 -0.000001584 0.000002122 7 1 0.000001024 0.000000248 -0.000000317 8 1 -0.000002011 0.000001491 0.000002997 9 6 -0.000008103 0.000001451 -0.000006013 10 1 0.000006274 -0.000006343 0.000006171 11 6 -0.000000736 -0.000000981 -0.000000667 12 1 -0.000004539 0.000000466 0.000000364 13 1 0.000000001 0.000000659 0.000000417 14 1 0.000000942 -0.000000742 0.000000257 15 6 -0.000000784 -0.000001122 0.000002761 16 1 0.000004815 0.000000201 -0.000002780 17 1 0.000001806 0.000000713 -0.000001049 18 1 -0.000000867 0.000000098 0.000000235 19 8 0.000005093 -0.000008386 0.000004340 20 8 0.000004745 0.000006209 -0.000004299 21 1 0.000004133 -0.000002374 -0.000011184 22 8 -0.000001134 0.000002305 0.000000351 23 8 -0.000008961 0.000001844 0.000010386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011184 RMS 0.000003663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014621 RMS 0.000003444 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 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06444 0.00113 0.00147 0.00220 0.00257 Eigenvalues --- 0.00344 0.01092 0.01773 0.02645 0.03007 Eigenvalues --- 0.03581 0.03615 0.03882 0.04335 0.04358 Eigenvalues --- 0.04393 0.04445 0.04488 0.04596 0.04638 Eigenvalues --- 0.05556 0.06360 0.06876 0.07580 0.08931 Eigenvalues --- 0.10481 0.11595 0.12058 0.12103 0.12382 Eigenvalues --- 0.13127 0.13812 0.14203 0.14349 0.14695 Eigenvalues --- 0.15209 0.15982 0.17350 0.17857 0.19956 Eigenvalues --- 0.21124 0.22647 0.23643 0.24251 0.26879 Eigenvalues --- 0.27517 0.28676 0.30062 0.31031 0.32285 Eigenvalues --- 0.32729 0.32972 0.33114 0.33138 0.33181 Eigenvalues --- 0.33359 0.33393 0.33435 0.33761 0.33857 Eigenvalues --- 0.34040 0.44928 0.48471 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72194 -0.63078 -0.12894 -0.09772 -0.08383 A19 D33 R13 D39 D36 1 0.06309 0.05994 0.05895 0.05740 0.05495 RFO step: Lambda0=1.832279814D-10 Lambda=-3.40164219D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043439 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86927 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92839 0.00001 0.00000 0.00004 0.00004 2.92843 R6 2.87781 0.00000 0.00000 0.00001 0.00001 2.87782 R7 2.71196 0.00000 0.00000 -0.00002 -0.00002 2.71194 R8 2.06374 0.00000 0.00000 -0.00001 -0.00001 2.06374 R9 2.05479 0.00000 0.00000 0.00001 0.00001 2.05480 R10 2.86955 0.00000 0.00000 0.00003 0.00003 2.86958 R11 2.46771 0.00001 0.00000 0.00002 0.00002 2.46772 R12 2.84079 0.00000 0.00000 0.00001 0.00001 2.84080 R13 2.62453 0.00001 0.00000 0.00000 0.00000 2.62453 R14 2.32794 0.00001 0.00000 0.00016 0.00016 2.32810 R15 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06488 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.05493 0.00000 0.00000 -0.00001 -0.00001 2.05492 R19 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R20 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.62455 -0.00001 0.00000 -0.00004 -0.00004 2.62451 R22 1.82947 -0.00001 0.00000 -0.00002 -0.00002 1.82945 R23 2.67993 0.00000 0.00000 -0.00002 -0.00002 2.67991 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91692 0.00000 0.00000 -0.00001 -0.00001 1.91691 A4 1.89962 0.00000 0.00000 0.00001 0.00001 1.89963 A5 1.92705 0.00000 0.00000 -0.00001 -0.00001 1.92703 A6 1.92905 0.00000 0.00000 0.00001 0.00001 1.92906 A7 1.92847 0.00000 0.00000 0.00000 0.00000 1.92848 A8 1.94161 0.00000 0.00000 -0.00001 -0.00001 1.94160 A9 1.81576 0.00000 0.00000 0.00001 0.00001 1.81577 A10 1.96062 0.00000 0.00000 0.00001 0.00001 1.96063 A11 1.86886 0.00000 0.00000 0.00001 0.00001 1.86888 A12 1.94194 0.00000 0.00000 -0.00003 -0.00003 1.94191 A13 1.89431 0.00000 0.00000 -0.00002 -0.00002 1.89429 A14 1.89199 0.00000 0.00000 -0.00003 -0.00003 1.89197 A15 1.98307 0.00001 0.00000 0.00006 0.00006 1.98314 A16 1.89601 0.00000 0.00000 0.00002 0.00002 1.89604 A17 1.90800 0.00000 0.00000 0.00001 0.00001 1.90801 A18 1.88879 0.00000 0.00000 -0.00005 -0.00005 1.88874 A19 1.72945 -0.00001 0.00000 -0.00005 -0.00005 1.72941 A20 2.06278 0.00001 0.00000 0.00001 0.00001 2.06280 A21 2.02978 0.00000 0.00000 0.00001 0.00001 2.02978 A22 1.89262 0.00000 0.00000 0.00008 0.00008 1.89270 A23 1.85005 0.00000 0.00000 0.00003 0.00003 1.85008 A24 1.87768 -0.00001 0.00000 -0.00006 -0.00006 1.87762 A25 2.70608 0.00000 0.00000 -0.00011 -0.00011 2.70597 A26 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A27 1.93911 0.00000 0.00000 -0.00004 -0.00004 1.93907 A28 1.92627 0.00000 0.00000 0.00001 0.00001 1.92628 A29 1.90017 0.00000 0.00000 -0.00001 -0.00001 1.90016 A30 1.88913 0.00000 0.00000 -0.00001 -0.00001 1.88913 A31 1.89524 0.00000 0.00000 0.00001 0.00001 1.89525 A32 1.95324 0.00000 0.00000 0.00005 0.00005 1.95328 A33 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A34 1.91828 0.00000 0.00000 -0.00003 -0.00003 1.91825 A35 1.89713 0.00000 0.00000 -0.00001 -0.00001 1.89712 A36 1.88579 0.00000 0.00000 -0.00001 -0.00001 1.88578 A37 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A38 1.92208 0.00000 0.00000 0.00001 0.00001 1.92209 A39 1.74554 0.00000 0.00000 0.00006 0.00006 1.74560 A40 1.92952 0.00001 0.00000 0.00007 0.00007 1.92958 A41 1.79294 0.00000 0.00000 0.00005 0.00005 1.79299 D1 -1.02175 0.00000 0.00000 0.00023 0.00023 -1.02152 D2 1.16851 0.00000 0.00000 0.00024 0.00024 1.16875 D3 -3.02224 0.00000 0.00000 0.00020 0.00020 -3.02203 D4 1.06733 0.00000 0.00000 0.00022 0.00022 1.06755 D5 -3.02560 0.00000 0.00000 0.00023 0.00023 -3.02537 D6 -0.93316 0.00000 0.00000 0.00020 0.00020 -0.93297 D7 -3.11306 0.00000 0.00000 0.00022 0.00022 -3.11284 D8 -0.92280 0.00000 0.00000 0.00024 0.00024 -0.92257 D9 1.16963 0.00000 0.00000 0.00020 0.00020 1.16983 D10 1.41703 0.00000 0.00000 0.00013 0.00013 1.41715 D11 -0.63935 0.00000 0.00000 0.00013 0.00013 -0.63922 D12 -2.73971 0.00000 0.00000 0.00017 0.00017 -2.73954 D13 -0.76245 0.00000 0.00000 0.00013 0.00013 -0.76233 D14 -2.81883 0.00000 0.00000 0.00013 0.00013 -2.81870 D15 1.36399 0.00000 0.00000 0.00017 0.00017 1.36416 D16 -2.89942 0.00000 0.00000 0.00015 0.00015 -2.89927 D17 1.32739 0.00000 0.00000 0.00015 0.00015 1.32754 D18 -0.77298 0.00000 0.00000 0.00019 0.00019 -0.77278 D19 -3.14049 0.00000 0.00000 0.00052 0.00052 -3.13997 D20 -1.03539 0.00000 0.00000 0.00055 0.00055 -1.03484 D21 1.04732 0.00000 0.00000 0.00053 0.00053 1.04785 D22 -0.96825 0.00000 0.00000 0.00053 0.00053 -0.96772 D23 1.13685 0.00000 0.00000 0.00055 0.00055 1.13740 D24 -3.06362 0.00000 0.00000 0.00053 0.00053 -3.06309 D25 1.12681 0.00000 0.00000 0.00054 0.00054 1.12735 D26 -3.05127 0.00000 0.00000 0.00056 0.00056 -3.05071 D27 -0.96855 0.00000 0.00000 0.00054 0.00054 -0.96802 D28 -3.04249 0.00000 0.00000 -0.00001 -0.00001 -3.04250 D29 1.19829 0.00000 0.00000 -0.00003 -0.00003 1.19826 D30 -0.95029 -0.00001 0.00000 -0.00003 -0.00003 -0.95032 D31 0.15421 0.00000 0.00000 -0.00044 -0.00044 0.15378 D32 -1.88243 0.00000 0.00000 -0.00050 -0.00050 -1.88293 D33 2.12612 0.00000 0.00000 -0.00043 -0.00043 2.12569 D34 2.27304 0.00000 0.00000 -0.00041 -0.00041 2.27262 D35 0.23640 0.00000 0.00000 -0.00048 -0.00048 0.23592 D36 -2.03824 0.00000 0.00000 -0.00041 -0.00041 -2.03865 D37 -1.94796 0.00000 0.00000 -0.00041 -0.00041 -1.94837 D38 2.29859 0.00000 0.00000 -0.00048 -0.00048 2.29811 D39 0.02395 0.00000 0.00000 -0.00041 -0.00041 0.02354 D40 0.24602 0.00000 0.00000 0.00123 0.00123 0.24724 D41 2.40833 0.00000 0.00000 0.00125 0.00125 2.40958 D42 -1.86303 0.00000 0.00000 0.00123 0.00123 -1.86179 D43 0.93227 0.00000 0.00000 0.00067 0.00067 0.93294 D44 3.03303 0.00000 0.00000 0.00066 0.00066 3.03369 D45 -1.14677 0.00000 0.00000 0.00065 0.00065 -1.14612 D46 -1.01500 0.00000 0.00000 0.00067 0.00067 -1.01433 D47 1.08576 0.00000 0.00000 0.00066 0.00066 1.08642 D48 -3.09404 0.00000 0.00000 0.00065 0.00065 -3.09339 D49 -3.00875 0.00000 0.00000 0.00063 0.00063 -3.00812 D50 -0.90799 0.00000 0.00000 0.00062 0.00062 -0.90737 D51 1.19540 0.00000 0.00000 0.00061 0.00061 1.19601 D52 -0.83967 0.00001 0.00000 0.00013 0.00013 -0.83954 D53 1.06218 0.00000 0.00000 0.00009 0.00009 1.06227 D54 3.08417 0.00000 0.00000 0.00016 0.00016 3.08433 D55 0.11898 0.00000 0.00000 -0.00108 -0.00108 0.11790 D56 -0.86478 0.00000 0.00000 0.00015 0.00015 -0.86463 D57 -1.18532 0.00001 0.00000 0.00101 0.00101 -1.18431 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002346 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.691668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351377 0.812325 -0.968028 2 1 0 2.503367 0.442914 -1.981891 3 1 0 2.024617 1.850046 -1.022297 4 1 0 3.301122 0.769963 -0.436573 5 6 0 1.307957 -0.035154 -0.262026 6 6 0 -0.031245 -0.007490 -1.041266 7 1 0 0.031347 -0.722243 -1.864584 8 1 0 -0.166826 0.988680 -1.455516 9 6 0 -1.241191 -0.333690 -0.183645 10 1 0 -0.668821 -0.330968 0.990095 11 6 0 -1.914215 -1.663263 -0.381493 12 1 0 -1.178934 -2.461359 -0.295124 13 1 0 -2.694400 -1.821676 0.360387 14 1 0 -2.363111 -1.718001 -1.376206 15 6 0 1.813385 -1.452858 -0.030042 16 1 0 1.073465 -2.070155 0.473878 17 1 0 2.059166 -1.913184 -0.987140 18 1 0 2.710793 -1.430378 0.586976 19 8 0 1.086897 0.648380 0.980318 20 8 0 0.237775 -0.094647 1.790101 21 1 0 -1.349002 1.818958 1.042053 22 8 0 -2.234718 0.635130 -0.127354 23 8 0 -1.672367 1.910481 0.134154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089153 1.769571 1.771755 0.000000 5 C 1.518348 2.148369 2.155363 2.156707 0.000000 6 C 2.520783 2.740785 2.770806 3.474875 1.549659 7 H 2.922541 2.735367 3.361434 3.867469 2.161022 8 H 2.571010 2.775764 2.394170 3.621152 2.155839 9 C 3.851642 4.225934 4.017155 4.681306 2.567766 10 H 3.776633 4.415244 4.007636 4.359802 2.358594 11 C 4.966672 5.149009 5.316800 5.755289 3.612119 12 H 4.861368 4.983907 5.420307 5.525608 3.474506 13 H 5.844870 6.134446 6.136976 6.580123 4.426954 14 H 5.366149 5.359014 5.666425 6.257509 4.189286 15 C 2.510041 2.807088 3.455193 2.705469 1.522879 16 H 3.467109 3.793540 4.302465 3.722586 2.176643 17 H 2.741195 2.595774 3.763553 3.007467 2.148744 18 H 2.752623 3.186115 3.717765 2.497527 2.152999 19 O 2.328484 3.289877 2.516701 2.631568 1.435098 20 O 3.591265 4.432811 3.858007 3.884549 2.315180 21 H 4.329728 5.087091 3.955226 4.991030 3.492534 22 O 4.665875 5.091729 4.518725 5.546108 3.608042 23 O 4.314077 4.905931 3.874108 5.134403 3.581171 6 7 8 9 10 6 C 0.000000 7 H 1.092082 0.000000 8 H 1.087354 1.770273 0.000000 9 C 1.518515 2.143801 2.126166 0.000000 10 H 2.153502 2.965219 2.823913 1.305864 0.000000 11 C 2.592771 2.621124 3.352565 1.503286 2.281944 12 H 2.809874 2.636761 3.778047 2.131496 2.539797 13 H 3.514014 3.686319 4.193356 2.149858 2.592627 14 H 2.911295 2.638841 3.486558 2.144114 3.223951 15 C 2.552317 2.659887 3.451713 3.256772 2.908722 16 H 2.787586 2.893317 3.823265 2.967369 2.515315 17 H 2.829208 2.510039 3.687171 3.746033 3.722201 18 H 3.492071 3.700139 4.278354 4.173099 3.576730 19 O 2.401501 3.329604 2.760600 2.781953 2.010414 20 O 2.845454 3.713921 3.445480 2.477934 1.231980 21 H 3.067999 4.100196 2.885266 2.479487 2.255555 22 O 2.470524 3.161563 2.482980 1.388840 2.152689 23 O 2.784511 3.718713 2.375589 2.307209 2.600737 11 12 13 14 15 11 C 0.000000 12 H 1.088602 0.000000 13 H 1.088195 1.770741 0.000000 14 H 1.092684 1.767369 1.770948 0.000000 15 C 3.750039 3.168804 4.539668 4.396087 0.000000 16 H 3.134239 2.411992 3.777754 3.918786 1.087416 17 H 4.027037 3.356289 4.941720 4.443648 1.090113 18 H 4.731054 4.119587 5.424073 5.448056 1.089293 19 O 4.025530 4.053544 4.558914 4.801617 2.442092 20 O 3.436195 3.457825 3.691119 4.407425 2.764092 21 H 3.804183 4.487547 3.940683 4.403008 4.674919 22 O 2.334506 3.275831 2.546585 2.667085 4.555908 23 O 3.618843 4.420491 3.876175 3.990514 4.846594 16 17 18 19 20 16 H 0.000000 17 H 1.769413 0.000000 18 H 1.761519 1.770752 0.000000 19 O 2.765338 3.373101 2.667019 0.000000 20 O 2.516635 3.786504 3.057369 1.388829 0.000000 21 H 4.616966 5.446295 5.219887 2.703270 2.596021 22 O 4.315567 5.066614 5.406909 3.501462 3.212854 23 O 4.847728 5.459126 5.529781 3.149989 3.226662 21 22 23 21 H 0.000000 22 O 1.885061 0.000000 23 O 0.968103 1.418149 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347693 0.809897 -0.995419 2 1 0 2.561796 0.311411 -1.940488 3 1 0 1.954237 1.803069 -1.208456 4 1 0 3.277687 0.912154 -0.437827 5 6 0 1.337968 -0.000834 -0.202605 6 6 0 0.029881 -0.180940 -1.013722 7 1 0 0.170943 -0.999549 -1.722682 8 1 0 -0.156764 0.733553 -1.571580 9 6 0 -1.186527 -0.467406 -0.151064 10 1 0 -0.659740 -0.256054 1.024991 11 6 0 -1.760919 -1.856468 -0.172234 12 1 0 -0.977435 -2.579175 0.048905 13 1 0 -2.555791 -1.962964 0.563297 14 1 0 -2.167771 -2.084744 -1.160323 15 6 0 1.928460 -1.330905 0.246160 16 1 0 1.213408 -1.921465 0.813973 17 1 0 2.240068 -1.904299 -0.627033 18 1 0 2.798732 -1.156183 0.877554 19 8 0 1.025398 0.835397 0.921016 20 8 0 0.198519 0.156543 1.806610 21 1 0 -1.484211 1.824815 0.746132 22 8 0 -2.244272 0.425651 -0.262879 23 8 0 -1.778956 1.762329 -0.173892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105311 1.0210225 0.9091643 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3098557877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.2934350475 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000007 0.000069 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437062 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000606 0.000000340 -0.000000980 2 1 -0.000000673 0.000000671 -0.000000699 3 1 -0.000000506 0.000000233 -0.000000137 4 1 -0.000000323 0.000000314 -0.000000895 5 6 -0.000001607 -0.000002703 -0.000002473 6 6 0.000000273 0.000004400 0.000003007 7 1 -0.000000571 0.000000213 0.000000064 8 1 -0.000001678 0.000000326 -0.000000176 9 6 0.000002047 -0.000003609 0.000002165 10 1 -0.000003334 0.000004372 -0.000001655 11 6 0.000001261 -0.000000686 0.000001278 12 1 0.000001808 -0.000000500 -0.000000022 13 1 0.000000559 -0.000000644 0.000000823 14 1 -0.000000732 0.000000433 0.000000631 15 6 0.000000338 0.000000891 -0.000001073 16 1 -0.000001497 -0.000000246 -0.000000832 17 1 -0.000000470 0.000000624 -0.000001107 18 1 0.000000530 -0.000000326 -0.000001253 19 8 0.000006879 0.000004181 -0.000001383 20 8 -0.000003120 -0.000008567 0.000001925 21 1 -0.000000085 -0.000001032 0.000005959 22 8 0.000002417 -0.000002579 0.000002871 23 8 -0.000000912 0.000003893 -0.000006036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008567 RMS 0.000002374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007523 RMS 0.000001554 Search for a saddle point. Step number 13 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 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06441 0.00127 0.00135 0.00208 0.00278 Eigenvalues --- 0.00361 0.01088 0.01722 0.02600 0.02942 Eigenvalues --- 0.03579 0.03625 0.03867 0.04334 0.04356 Eigenvalues --- 0.04391 0.04441 0.04487 0.04581 0.04633 Eigenvalues --- 0.05558 0.06344 0.06873 0.07578 0.08933 Eigenvalues --- 0.10477 0.11606 0.12061 0.12103 0.12382 Eigenvalues --- 0.13127 0.13814 0.14203 0.14355 0.14695 Eigenvalues --- 0.15210 0.15983 0.17340 0.17858 0.19953 Eigenvalues --- 0.21127 0.22644 0.23630 0.24250 0.26877 Eigenvalues --- 0.27517 0.28676 0.30053 0.31031 0.32284 Eigenvalues --- 0.32729 0.32972 0.33113 0.33137 0.33181 Eigenvalues --- 0.33359 0.33393 0.33435 0.33761 0.33857 Eigenvalues --- 0.34040 0.44919 0.48471 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72200 -0.63017 -0.12975 -0.09811 -0.08396 A19 D33 R13 D39 D36 1 0.06304 0.05970 0.05892 0.05738 0.05486 RFO step: Lambda0=1.435240815D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015014 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86926 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92843 0.00000 0.00000 -0.00001 -0.00001 2.92842 R6 2.87782 0.00000 0.00000 0.00000 0.00000 2.87782 R7 2.71194 0.00000 0.00000 0.00001 0.00001 2.71195 R8 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R9 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R10 2.86958 0.00000 0.00000 -0.00001 -0.00001 2.86957 R11 2.46772 0.00000 0.00000 -0.00001 -0.00001 2.46771 R12 2.84080 0.00000 0.00000 0.00000 0.00000 2.84080 R13 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R14 2.32810 0.00000 0.00000 -0.00005 -0.00005 2.32805 R15 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R19 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.62451 0.00001 0.00000 0.00002 0.00002 2.62453 R22 1.82945 0.00000 0.00000 0.00001 0.00001 1.82946 R23 2.67991 0.00000 0.00000 0.00001 0.00001 2.67992 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91691 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92703 0.00000 0.00000 0.00001 0.00001 1.92704 A6 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A7 1.92848 0.00000 0.00000 0.00000 0.00000 1.92847 A8 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A9 1.81577 0.00000 0.00000 0.00000 0.00000 1.81577 A10 1.96063 0.00000 0.00000 0.00000 0.00000 1.96063 A11 1.86888 0.00000 0.00000 0.00000 0.00000 1.86888 A12 1.94191 0.00000 0.00000 0.00000 0.00000 1.94191 A13 1.89429 0.00000 0.00000 0.00000 0.00000 1.89428 A14 1.89197 0.00000 0.00000 0.00002 0.00002 1.89199 A15 1.98314 0.00000 0.00000 -0.00001 -0.00001 1.98313 A16 1.89604 0.00000 0.00000 -0.00001 -0.00001 1.89603 A17 1.90801 0.00000 0.00000 -0.00001 -0.00001 1.90800 A18 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A19 1.72941 0.00000 0.00000 0.00002 0.00002 1.72942 A20 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 A21 2.02978 0.00000 0.00000 -0.00001 -0.00001 2.02978 A22 1.89270 0.00000 0.00000 -0.00004 -0.00004 1.89266 A23 1.85008 0.00000 0.00000 0.00001 0.00001 1.85008 A24 1.87762 0.00000 0.00000 0.00002 0.00002 1.87764 A25 2.70597 0.00000 0.00000 0.00004 0.00004 2.70601 A26 1.91302 0.00000 0.00000 -0.00001 -0.00001 1.91301 A27 1.93907 0.00000 0.00000 0.00001 0.00001 1.93908 A28 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A29 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A30 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A31 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A32 1.95328 0.00000 0.00000 -0.00001 -0.00001 1.95327 A33 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A34 1.91825 0.00000 0.00000 0.00001 0.00001 1.91825 A35 1.89712 0.00000 0.00000 0.00000 0.00000 1.89713 A36 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A37 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A38 1.92209 0.00000 0.00000 -0.00002 -0.00002 1.92207 A39 1.74560 0.00000 0.00000 -0.00002 -0.00002 1.74559 A40 1.92958 0.00001 0.00000 -0.00001 -0.00001 1.92957 A41 1.79299 0.00000 0.00000 -0.00002 -0.00002 1.79296 D1 -1.02152 0.00000 0.00000 -0.00009 -0.00009 -1.02161 D2 1.16875 0.00000 0.00000 -0.00010 -0.00010 1.16866 D3 -3.02203 0.00000 0.00000 -0.00010 -0.00010 -3.02213 D4 1.06755 0.00000 0.00000 -0.00009 -0.00009 1.06746 D5 -3.02537 0.00000 0.00000 -0.00009 -0.00009 -3.02546 D6 -0.93297 0.00000 0.00000 -0.00009 -0.00009 -0.93306 D7 -3.11284 0.00000 0.00000 -0.00009 -0.00009 -3.11293 D8 -0.92257 0.00000 0.00000 -0.00009 -0.00009 -0.92266 D9 1.16983 0.00000 0.00000 -0.00009 -0.00009 1.16974 D10 1.41715 0.00000 0.00000 -0.00004 -0.00004 1.41712 D11 -0.63922 0.00000 0.00000 -0.00004 -0.00004 -0.63926 D12 -2.73954 0.00000 0.00000 -0.00006 -0.00006 -2.73960 D13 -0.76233 0.00000 0.00000 -0.00004 -0.00004 -0.76236 D14 -2.81870 0.00000 0.00000 -0.00003 -0.00003 -2.81873 D15 1.36416 0.00000 0.00000 -0.00005 -0.00005 1.36411 D16 -2.89927 0.00000 0.00000 -0.00004 -0.00004 -2.89931 D17 1.32754 0.00000 0.00000 -0.00004 -0.00004 1.32750 D18 -0.77278 0.00000 0.00000 -0.00006 -0.00006 -0.77284 D19 -3.13997 0.00000 0.00000 -0.00011 -0.00011 -3.14008 D20 -1.03484 0.00000 0.00000 -0.00011 -0.00011 -1.03496 D21 1.04785 0.00000 0.00000 -0.00011 -0.00011 1.04775 D22 -0.96772 0.00000 0.00000 -0.00011 -0.00011 -0.96783 D23 1.13740 0.00000 0.00000 -0.00012 -0.00012 1.13729 D24 -3.06309 0.00000 0.00000 -0.00011 -0.00011 -3.06320 D25 1.12735 0.00000 0.00000 -0.00011 -0.00011 1.12724 D26 -3.05071 0.00000 0.00000 -0.00011 -0.00011 -3.05083 D27 -0.96802 0.00000 0.00000 -0.00011 -0.00011 -0.96812 D28 -3.04250 0.00000 0.00000 -0.00001 -0.00001 -3.04251 D29 1.19826 0.00000 0.00000 -0.00001 -0.00001 1.19826 D30 -0.95032 0.00000 0.00000 -0.00001 -0.00001 -0.95032 D31 0.15378 0.00000 0.00000 0.00019 0.00019 0.15396 D32 -1.88293 0.00000 0.00000 0.00022 0.00022 -1.88271 D33 2.12569 0.00000 0.00000 0.00020 0.00020 2.12589 D34 2.27262 0.00000 0.00000 0.00017 0.00017 2.27279 D35 0.23592 0.00000 0.00000 0.00021 0.00021 0.23612 D36 -2.03865 0.00000 0.00000 0.00018 0.00018 -2.03847 D37 -1.94837 0.00000 0.00000 0.00016 0.00016 -1.94821 D38 2.29811 0.00000 0.00000 0.00020 0.00020 2.29831 D39 0.02354 0.00000 0.00000 0.00018 0.00018 0.02372 D40 0.24724 0.00000 0.00000 -0.00066 -0.00066 0.24658 D41 2.40958 0.00000 0.00000 -0.00067 -0.00067 2.40891 D42 -1.86179 0.00000 0.00000 -0.00066 -0.00066 -1.86246 D43 0.93294 0.00000 0.00000 -0.00009 -0.00009 0.93284 D44 3.03369 0.00000 0.00000 -0.00009 -0.00009 3.03360 D45 -1.14612 0.00000 0.00000 -0.00009 -0.00009 -1.14621 D46 -1.01433 0.00000 0.00000 -0.00009 -0.00009 -1.01442 D47 1.08642 0.00000 0.00000 -0.00009 -0.00009 1.08633 D48 -3.09339 0.00000 0.00000 -0.00008 -0.00008 -3.09348 D49 -3.00812 0.00000 0.00000 -0.00008 -0.00008 -3.00820 D50 -0.90737 0.00000 0.00000 -0.00008 -0.00008 -0.90745 D51 1.19601 0.00000 0.00000 -0.00008 -0.00008 1.19592 D52 -0.83954 0.00000 0.00000 0.00000 0.00000 -0.83954 D53 1.06227 0.00000 0.00000 0.00002 0.00002 1.06229 D54 3.08433 0.00000 0.00000 -0.00001 -0.00001 3.08432 D55 0.11790 0.00000 0.00000 0.00063 0.00063 0.11853 D56 -0.86463 0.00000 0.00000 -0.00010 -0.00010 -0.86474 D57 -1.18431 0.00000 0.00000 -0.00028 -0.00028 -1.18459 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.353259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5497 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4351 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0874 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3059 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5033 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3888 -DE/DX = 0.0 ! ! R14 R(10,20) 1.232 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0882 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3888 -DE/DX = 0.0 ! ! R22 R(21,23) 0.9681 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4181 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.568 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6132 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8311 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8407 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4109 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.527 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4935 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2455 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.0361 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3359 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.0787 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.2633 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5347 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4018 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6253 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6348 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3208 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2168 -DE/DX = 0.0 ! ! A19 A(6,9,10) 99.0876 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.1895 -DE/DX = 0.0 ! ! A21 A(6,9,22) 116.298 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4435 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0017 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.5796 -DE/DX = 0.0 ! ! A25 A(9,10,20) 155.0409 -DE/DX = 0.0 ! ! A26 A(9,11,12) 109.6081 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.1007 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.3676 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.8711 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.239 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.59 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.915 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.5235 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.9074 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.6972 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.047 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.6805 -DE/DX = 0.0 ! ! A38 A(5,19,20) 110.1276 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.0156 -DE/DX = 0.0 ! ! A40 A(9,22,23) 110.557 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.7305 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.5288 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.9645 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -173.1498 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.1659 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.3407 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.4551 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.3525 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.8592 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.0265 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 81.197 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -36.6246 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -156.9641 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -43.6781 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -161.4996 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.1609 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -166.1162 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 76.0623 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -44.2773 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -179.9069 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.2922 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.0375 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.4465 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.1683 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.502 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 64.5923 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.7929 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.4632 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.3227 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 68.6554 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.4491 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 8.8107 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -107.8839 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 121.7928 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 130.2117 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 13.5172 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -116.8061 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -111.6333 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 131.6721 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 1.3489 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 14.166 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) 138.0588 -DE/DX = 0.0 ! ! D42 D(22,9,10,20) -106.673 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 53.4534 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) 173.8176 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -65.668 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) -58.117 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) 62.2472 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) -177.2384 -DE/DX = 0.0 ! ! D49 D(22,9,11,12) -172.3525 -DE/DX = 0.0 ! ! D50 D(22,9,11,13) -51.9883 -DE/DX = 0.0 ! ! D51 D(22,9,11,14) 68.5261 -DE/DX = 0.0 ! ! D52 D(6,9,22,23) -48.1019 -DE/DX = 0.0 ! ! D53 D(10,9,22,23) 60.8638 -DE/DX = 0.0 ! ! D54 D(11,9,22,23) 176.7193 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 6.7554 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) -49.5398 -DE/DX = 0.0 ! ! D57 D(9,22,23,21) -67.8558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351377 0.812325 -0.968028 2 1 0 2.503367 0.442914 -1.981891 3 1 0 2.024617 1.850046 -1.022297 4 1 0 3.301122 0.769963 -0.436573 5 6 0 1.307957 -0.035154 -0.262026 6 6 0 -0.031245 -0.007490 -1.041266 7 1 0 0.031347 -0.722243 -1.864584 8 1 0 -0.166826 0.988680 -1.455516 9 6 0 -1.241191 -0.333690 -0.183645 10 1 0 -0.668821 -0.330968 0.990095 11 6 0 -1.914215 -1.663263 -0.381493 12 1 0 -1.178934 -2.461359 -0.295124 13 1 0 -2.694400 -1.821676 0.360387 14 1 0 -2.363111 -1.718001 -1.376206 15 6 0 1.813385 -1.452858 -0.030042 16 1 0 1.073465 -2.070155 0.473878 17 1 0 2.059166 -1.913184 -0.987140 18 1 0 2.710793 -1.430378 0.586976 19 8 0 1.086897 0.648380 0.980318 20 8 0 0.237775 -0.094647 1.790101 21 1 0 -1.349002 1.818958 1.042053 22 8 0 -2.234718 0.635130 -0.127354 23 8 0 -1.672367 1.910481 0.134154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089153 1.769571 1.771755 0.000000 5 C 1.518348 2.148369 2.155363 2.156707 0.000000 6 C 2.520783 2.740785 2.770806 3.474875 1.549659 7 H 2.922541 2.735367 3.361434 3.867469 2.161022 8 H 2.571010 2.775764 2.394170 3.621152 2.155839 9 C 3.851642 4.225934 4.017155 4.681306 2.567766 10 H 3.776633 4.415244 4.007636 4.359802 2.358594 11 C 4.966672 5.149009 5.316800 5.755289 3.612119 12 H 4.861368 4.983907 5.420307 5.525608 3.474506 13 H 5.844870 6.134446 6.136976 6.580123 4.426954 14 H 5.366149 5.359014 5.666425 6.257509 4.189286 15 C 2.510041 2.807088 3.455193 2.705469 1.522879 16 H 3.467109 3.793540 4.302465 3.722586 2.176643 17 H 2.741195 2.595774 3.763553 3.007467 2.148744 18 H 2.752623 3.186115 3.717765 2.497527 2.152999 19 O 2.328484 3.289877 2.516701 2.631568 1.435098 20 O 3.591265 4.432811 3.858007 3.884549 2.315180 21 H 4.329728 5.087091 3.955226 4.991030 3.492534 22 O 4.665875 5.091729 4.518725 5.546108 3.608042 23 O 4.314077 4.905931 3.874108 5.134403 3.581171 6 7 8 9 10 6 C 0.000000 7 H 1.092082 0.000000 8 H 1.087354 1.770273 0.000000 9 C 1.518515 2.143801 2.126166 0.000000 10 H 2.153502 2.965219 2.823913 1.305864 0.000000 11 C 2.592771 2.621124 3.352565 1.503286 2.281944 12 H 2.809874 2.636761 3.778047 2.131496 2.539797 13 H 3.514014 3.686319 4.193356 2.149858 2.592627 14 H 2.911295 2.638841 3.486558 2.144114 3.223951 15 C 2.552317 2.659887 3.451713 3.256772 2.908722 16 H 2.787586 2.893317 3.823265 2.967369 2.515315 17 H 2.829208 2.510039 3.687171 3.746033 3.722201 18 H 3.492071 3.700139 4.278354 4.173099 3.576730 19 O 2.401501 3.329604 2.760600 2.781953 2.010414 20 O 2.845454 3.713921 3.445480 2.477934 1.231980 21 H 3.067999 4.100196 2.885266 2.479487 2.255555 22 O 2.470524 3.161563 2.482980 1.388840 2.152689 23 O 2.784511 3.718713 2.375589 2.307209 2.600737 11 12 13 14 15 11 C 0.000000 12 H 1.088602 0.000000 13 H 1.088195 1.770741 0.000000 14 H 1.092684 1.767369 1.770948 0.000000 15 C 3.750039 3.168804 4.539668 4.396087 0.000000 16 H 3.134239 2.411992 3.777754 3.918786 1.087416 17 H 4.027037 3.356289 4.941720 4.443648 1.090113 18 H 4.731054 4.119587 5.424073 5.448056 1.089293 19 O 4.025530 4.053544 4.558914 4.801617 2.442092 20 O 3.436195 3.457825 3.691119 4.407425 2.764092 21 H 3.804183 4.487547 3.940683 4.403008 4.674919 22 O 2.334506 3.275831 2.546585 2.667085 4.555908 23 O 3.618843 4.420491 3.876175 3.990514 4.846594 16 17 18 19 20 16 H 0.000000 17 H 1.769413 0.000000 18 H 1.761519 1.770752 0.000000 19 O 2.765338 3.373101 2.667019 0.000000 20 O 2.516635 3.786504 3.057369 1.388829 0.000000 21 H 4.616966 5.446295 5.219887 2.703270 2.596021 22 O 4.315567 5.066614 5.406909 3.501462 3.212854 23 O 4.847728 5.459126 5.529781 3.149989 3.226662 21 22 23 21 H 0.000000 22 O 1.885061 0.000000 23 O 0.968103 1.418149 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347693 0.809897 -0.995419 2 1 0 2.561796 0.311411 -1.940488 3 1 0 1.954237 1.803069 -1.208456 4 1 0 3.277687 0.912154 -0.437827 5 6 0 1.337968 -0.000834 -0.202605 6 6 0 0.029881 -0.180940 -1.013722 7 1 0 0.170943 -0.999549 -1.722682 8 1 0 -0.156764 0.733553 -1.571580 9 6 0 -1.186527 -0.467406 -0.151064 10 1 0 -0.659740 -0.256054 1.024991 11 6 0 -1.760919 -1.856468 -0.172234 12 1 0 -0.977435 -2.579175 0.048905 13 1 0 -2.555791 -1.962964 0.563297 14 1 0 -2.167771 -2.084744 -1.160323 15 6 0 1.928460 -1.330905 0.246160 16 1 0 1.213408 -1.921465 0.813973 17 1 0 2.240068 -1.904299 -0.627033 18 1 0 2.798732 -1.156183 0.877554 19 8 0 1.025398 0.835397 0.921016 20 8 0 0.198519 0.156543 1.806610 21 1 0 -1.484211 1.824815 0.746132 22 8 0 -2.244272 0.425651 -0.262879 23 8 0 -1.778956 1.762329 -0.173892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105311 1.0210225 0.9091643 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34087 -19.32013 -19.31947 -19.30717 -10.36856 Alpha occ. eigenvalues -- -10.36318 -10.30204 -10.29932 -10.28644 -10.28372 Alpha occ. eigenvalues -- -1.26251 -1.24403 -1.04176 -0.99953 -0.91043 Alpha occ. eigenvalues -- -0.86247 -0.81453 -0.80297 -0.71815 -0.68934 Alpha occ. eigenvalues -- -0.64382 -0.60458 -0.59168 -0.57173 -0.56046 Alpha occ. eigenvalues -- -0.55613 -0.53107 -0.52514 -0.50506 -0.49712 Alpha occ. eigenvalues -- -0.49157 -0.47925 -0.47255 -0.45686 -0.45153 Alpha occ. eigenvalues -- -0.44489 -0.42753 -0.40938 -0.38252 -0.34754 Alpha occ. eigenvalues -- -0.29716 Alpha virt. eigenvalues -- 0.02645 0.03256 0.03782 0.04072 0.05072 Alpha virt. eigenvalues -- 0.05354 0.05620 0.05791 0.06329 0.07624 Alpha virt. eigenvalues -- 0.07728 0.07919 0.08689 0.09173 0.09958 Alpha virt. eigenvalues -- 0.10764 0.11205 0.11550 0.11766 0.12188 Alpha virt. eigenvalues -- 0.12452 0.12686 0.13330 0.13860 0.14007 Alpha virt. eigenvalues -- 0.14220 0.14318 0.14810 0.15056 0.15775 Alpha virt. eigenvalues -- 0.16203 0.16843 0.17035 0.17315 0.18087 Alpha virt. eigenvalues -- 0.18889 0.19023 0.19485 0.20209 0.20720 Alpha virt. eigenvalues -- 0.21541 0.22036 0.22482 0.22605 0.23441 Alpha virt. eigenvalues -- 0.23623 0.23743 0.24764 0.25022 0.25342 Alpha virt. eigenvalues -- 0.25779 0.26274 0.26822 0.27019 0.27665 Alpha virt. eigenvalues -- 0.28058 0.28384 0.28973 0.29453 0.29631 Alpha virt. eigenvalues -- 0.30459 0.30656 0.31068 0.31770 0.32216 Alpha virt. eigenvalues -- 0.32519 0.32971 0.33385 0.34198 0.34494 Alpha virt. eigenvalues -- 0.35267 0.35512 0.35984 0.36675 0.37023 Alpha virt. eigenvalues -- 0.37457 0.37565 0.38193 0.38706 0.39162 Alpha virt. eigenvalues -- 0.39692 0.39750 0.39998 0.40444 0.40821 Alpha virt. eigenvalues -- 0.41053 0.41742 0.42554 0.42622 0.43039 Alpha virt. eigenvalues -- 0.43321 0.43657 0.43906 0.44890 0.45646 Alpha virt. eigenvalues -- 0.46150 0.46400 0.46731 0.46902 0.47112 Alpha virt. eigenvalues -- 0.47841 0.48482 0.48553 0.48915 0.49591 Alpha virt. eigenvalues -- 0.49737 0.50760 0.50846 0.51632 0.51991 Alpha virt. eigenvalues -- 0.52386 0.52939 0.53496 0.53874 0.54004 Alpha virt. eigenvalues -- 0.54240 0.54814 0.55459 0.56319 0.56333 Alpha virt. eigenvalues -- 0.56921 0.57379 0.58086 0.58178 0.59147 Alpha virt. eigenvalues -- 0.60084 0.60721 0.61349 0.61647 0.62055 Alpha virt. eigenvalues -- 0.62849 0.63274 0.63520 0.63673 0.64357 Alpha virt. eigenvalues -- 0.64540 0.65300 0.66356 0.66546 0.67517 Alpha virt. eigenvalues -- 0.68023 0.69318 0.69810 0.70863 0.71142 Alpha virt. eigenvalues -- 0.72094 0.72819 0.73800 0.74590 0.75712 Alpha virt. eigenvalues -- 0.76123 0.76687 0.77674 0.77832 0.78589 Alpha virt. eigenvalues -- 0.78942 0.79689 0.80081 0.80490 0.80826 Alpha virt. eigenvalues -- 0.81596 0.81862 0.82308 0.82867 0.84055 Alpha virt. eigenvalues -- 0.84573 0.84983 0.85620 0.86146 0.86875 Alpha virt. eigenvalues -- 0.88250 0.88688 0.88953 0.89455 0.89618 Alpha virt. eigenvalues -- 0.90235 0.90457 0.91382 0.91677 0.92184 Alpha virt. eigenvalues -- 0.92751 0.93401 0.93441 0.93829 0.94783 Alpha virt. eigenvalues -- 0.95785 0.96038 0.96093 0.97383 0.97913 Alpha virt. eigenvalues -- 0.98144 0.98655 0.99348 1.00136 1.00407 Alpha virt. eigenvalues -- 1.00782 1.01790 1.02293 1.03111 1.03513 Alpha virt. eigenvalues -- 1.04031 1.04177 1.05322 1.05913 1.06717 Alpha virt. eigenvalues -- 1.07137 1.07343 1.08204 1.09475 1.09762 Alpha virt. eigenvalues -- 1.10516 1.10724 1.11148 1.11770 1.12107 Alpha virt. eigenvalues -- 1.12885 1.13316 1.14109 1.14585 1.15673 Alpha virt. eigenvalues -- 1.16429 1.16832 1.17238 1.17670 1.18765 Alpha virt. eigenvalues -- 1.18977 1.19520 1.20571 1.20892 1.21435 Alpha virt. eigenvalues -- 1.22382 1.23482 1.24240 1.24628 1.25751 Alpha virt. eigenvalues -- 1.25978 1.27020 1.27779 1.28889 1.30004 Alpha virt. eigenvalues -- 1.30656 1.31225 1.31518 1.31882 1.33394 Alpha virt. eigenvalues -- 1.34095 1.34560 1.35583 1.35807 1.36740 Alpha virt. eigenvalues -- 1.37895 1.38282 1.38616 1.39492 1.40605 Alpha virt. eigenvalues -- 1.40861 1.41691 1.42050 1.42254 1.42738 Alpha virt. eigenvalues -- 1.44636 1.45604 1.46658 1.47041 1.47571 Alpha virt. eigenvalues -- 1.48059 1.48427 1.48868 1.49687 1.50610 Alpha virt. eigenvalues -- 1.51473 1.51570 1.52536 1.53336 1.53926 Alpha virt. eigenvalues -- 1.54244 1.55138 1.56058 1.56604 1.57061 Alpha virt. eigenvalues -- 1.57666 1.58083 1.58946 1.59689 1.60379 Alpha virt. eigenvalues -- 1.60877 1.61443 1.61681 1.61885 1.62963 Alpha virt. eigenvalues -- 1.63471 1.64353 1.64813 1.65397 1.65779 Alpha virt. eigenvalues -- 1.66461 1.66947 1.68054 1.68151 1.68736 Alpha virt. eigenvalues -- 1.69468 1.69705 1.70286 1.71418 1.71520 Alpha virt. eigenvalues -- 1.73418 1.74312 1.75381 1.75693 1.77425 Alpha virt. eigenvalues -- 1.77796 1.78193 1.78623 1.79287 1.79936 Alpha virt. eigenvalues -- 1.80927 1.81297 1.81896 1.82454 1.83082 Alpha virt. eigenvalues -- 1.84457 1.84627 1.85438 1.86068 1.87190 Alpha virt. eigenvalues -- 1.88063 1.88883 1.89804 1.90145 1.91700 Alpha virt. eigenvalues -- 1.92741 1.94065 1.94659 1.95025 1.96411 Alpha virt. eigenvalues -- 1.97207 1.97752 1.98817 1.99861 2.00733 Alpha virt. eigenvalues -- 2.01143 2.01921 2.02360 2.03561 2.04043 Alpha virt. eigenvalues -- 2.04496 2.06019 2.07438 2.07580 2.08419 Alpha virt. eigenvalues -- 2.09122 2.09896 2.10317 2.11844 2.12599 Alpha virt. eigenvalues -- 2.13252 2.14815 2.15630 2.16256 2.17258 Alpha virt. eigenvalues -- 2.18207 2.19434 2.20181 2.21419 2.21885 Alpha virt. eigenvalues -- 2.22347 2.23379 2.24496 2.24930 2.26450 Alpha virt. eigenvalues -- 2.27280 2.28230 2.29086 2.30910 2.32587 Alpha virt. eigenvalues -- 2.33509 2.33622 2.34725 2.36090 2.36733 Alpha virt. eigenvalues -- 2.37695 2.39031 2.40097 2.41041 2.42373 Alpha virt. eigenvalues -- 2.43876 2.44806 2.46272 2.46812 2.48051 Alpha virt. eigenvalues -- 2.49523 2.51192 2.52961 2.53983 2.56035 Alpha virt. eigenvalues -- 2.58658 2.60978 2.61788 2.62274 2.63920 Alpha virt. eigenvalues -- 2.64492 2.66208 2.67643 2.68309 2.69432 Alpha virt. eigenvalues -- 2.71098 2.72674 2.73833 2.74994 2.76674 Alpha virt. eigenvalues -- 2.79864 2.82312 2.82739 2.83660 2.84929 Alpha virt. eigenvalues -- 2.85327 2.87679 2.88829 2.92148 2.93534 Alpha virt. eigenvalues -- 2.94377 2.95915 2.99347 3.00589 3.01476 Alpha virt. eigenvalues -- 3.02596 3.04802 3.05662 3.07867 3.10216 Alpha virt. eigenvalues -- 3.10533 3.13486 3.14451 3.16966 3.19306 Alpha virt. eigenvalues -- 3.19528 3.21607 3.24544 3.25817 3.26003 Alpha virt. eigenvalues -- 3.27191 3.29906 3.30759 3.31428 3.33506 Alpha virt. eigenvalues -- 3.34935 3.35639 3.36120 3.37039 3.39596 Alpha virt. eigenvalues -- 3.40902 3.41662 3.43464 3.44483 3.45251 Alpha virt. eigenvalues -- 3.45959 3.48328 3.49200 3.49942 3.51494 Alpha virt. eigenvalues -- 3.53517 3.53774 3.54460 3.55697 3.56824 Alpha virt. eigenvalues -- 3.57778 3.58782 3.59152 3.60693 3.61181 Alpha virt. eigenvalues -- 3.62516 3.62958 3.63554 3.65331 3.66726 Alpha virt. eigenvalues -- 3.66964 3.67710 3.69018 3.69830 3.71065 Alpha virt. eigenvalues -- 3.72271 3.72733 3.73374 3.75080 3.76611 Alpha virt. eigenvalues -- 3.77411 3.78208 3.78696 3.80064 3.81045 Alpha virt. eigenvalues -- 3.82326 3.82988 3.84239 3.85879 3.87031 Alpha virt. eigenvalues -- 3.88363 3.88750 3.90484 3.91729 3.93130 Alpha virt. eigenvalues -- 3.93535 3.94848 3.95478 3.96549 3.97700 Alpha virt. eigenvalues -- 3.98858 3.99356 4.00978 4.02829 4.03037 Alpha virt. eigenvalues -- 4.04741 4.06057 4.06764 4.07910 4.08778 Alpha virt. eigenvalues -- 4.09547 4.10731 4.11912 4.14427 4.15906 Alpha virt. eigenvalues -- 4.16284 4.17674 4.18694 4.19383 4.19679 Alpha virt. eigenvalues -- 4.21865 4.23026 4.24394 4.26534 4.27564 Alpha virt. eigenvalues -- 4.28173 4.29182 4.31480 4.32186 4.32730 Alpha virt. eigenvalues -- 4.34896 4.36351 4.36963 4.38285 4.40191 Alpha virt. eigenvalues -- 4.42168 4.42978 4.44986 4.45263 4.46937 Alpha virt. eigenvalues -- 4.48667 4.49400 4.50290 4.51373 4.54084 Alpha virt. eigenvalues -- 4.54779 4.56552 4.58115 4.59593 4.59994 Alpha virt. eigenvalues -- 4.60196 4.61952 4.63533 4.64801 4.65294 Alpha virt. eigenvalues -- 4.65904 4.68849 4.69852 4.70508 4.71065 Alpha virt. eigenvalues -- 4.71556 4.72189 4.73182 4.75547 4.77298 Alpha virt. eigenvalues -- 4.78698 4.80177 4.81957 4.83712 4.85229 Alpha virt. eigenvalues -- 4.85776 4.88093 4.89605 4.92896 4.93546 Alpha virt. eigenvalues -- 4.94974 4.95580 4.95813 4.96584 4.99821 Alpha virt. eigenvalues -- 5.00068 5.01499 5.03558 5.05440 5.06491 Alpha virt. eigenvalues -- 5.07897 5.08875 5.09735 5.11331 5.12413 Alpha virt. eigenvalues -- 5.13612 5.14692 5.15542 5.17746 5.18156 Alpha virt. eigenvalues -- 5.19956 5.21249 5.22314 5.24451 5.25596 Alpha virt. eigenvalues -- 5.26056 5.27086 5.28488 5.29706 5.32886 Alpha virt. eigenvalues -- 5.35180 5.36491 5.38009 5.38467 5.39253 Alpha virt. eigenvalues -- 5.40373 5.43798 5.44708 5.46969 5.47992 Alpha virt. eigenvalues -- 5.49441 5.51342 5.52199 5.54674 5.56778 Alpha virt. eigenvalues -- 5.58267 5.60366 5.64753 5.67408 5.71049 Alpha virt. eigenvalues -- 5.74080 5.75187 5.79532 5.81399 5.83794 Alpha virt. eigenvalues -- 5.85086 5.86273 5.88297 5.90420 5.92180 Alpha virt. eigenvalues -- 5.94373 5.97565 5.98993 6.01233 6.06433 Alpha virt. eigenvalues -- 6.08006 6.08242 6.10362 6.15900 6.19494 Alpha virt. eigenvalues -- 6.20008 6.27177 6.33268 6.35910 6.37198 Alpha virt. eigenvalues -- 6.40456 6.43615 6.49548 6.52393 6.55175 Alpha virt. eigenvalues -- 6.57844 6.59108 6.59872 6.61109 6.62163 Alpha virt. eigenvalues -- 6.64622 6.66886 6.68406 6.70671 6.72667 Alpha virt. eigenvalues -- 6.74435 6.76772 6.79451 6.80583 6.82191 Alpha virt. eigenvalues -- 6.86279 6.89180 6.94251 6.97400 6.99462 Alpha virt. eigenvalues -- 7.02996 7.04050 7.04409 7.04600 7.07567 Alpha virt. eigenvalues -- 7.09667 7.12056 7.15378 7.17962 7.19158 Alpha virt. eigenvalues -- 7.21189 7.29374 7.30601 7.37606 7.43930 Alpha virt. eigenvalues -- 7.45705 7.48650 7.58976 7.61471 7.69466 Alpha virt. eigenvalues -- 7.71234 7.85403 7.85719 8.06500 8.08417 Alpha virt. eigenvalues -- 8.23654 8.45098 8.53516 14.59376 15.47049 Alpha virt. eigenvalues -- 15.80725 16.10463 17.65991 17.83979 18.15987 Alpha virt. eigenvalues -- 18.67472 19.31645 19.95071 Beta occ. eigenvalues -- -19.33825 -19.31999 -19.31742 -19.29591 -10.36293 Beta occ. eigenvalues -- -10.36208 -10.30170 -10.29945 -10.28648 -10.28370 Beta occ. eigenvalues -- -1.25786 -1.23083 -1.03683 -0.98331 -0.90198 Beta occ. eigenvalues -- -0.85648 -0.81267 -0.80250 -0.70637 -0.67987 Beta occ. eigenvalues -- -0.63490 -0.59357 -0.58741 -0.56699 -0.55583 Beta occ. eigenvalues -- -0.55185 -0.52360 -0.51294 -0.49903 -0.49403 Beta occ. eigenvalues -- -0.48759 -0.47094 -0.46788 -0.45455 -0.43842 Beta occ. eigenvalues -- -0.43061 -0.42458 -0.39807 -0.37081 -0.32843 Beta virt. eigenvalues -- -0.04257 0.02839 0.03345 0.04024 0.04144 Beta virt. eigenvalues -- 0.05192 0.05578 0.05675 0.05923 0.06539 Beta virt. eigenvalues -- 0.07691 0.07893 0.08074 0.08839 0.09354 Beta virt. eigenvalues -- 0.10141 0.10847 0.11375 0.11689 0.11962 Beta virt. eigenvalues -- 0.12256 0.12542 0.12886 0.13590 0.14056 Beta virt. eigenvalues -- 0.14156 0.14367 0.14496 0.14896 0.15155 Beta virt. eigenvalues -- 0.16085 0.16328 0.16911 0.17155 0.17443 Beta virt. eigenvalues -- 0.18186 0.19025 0.19317 0.19732 0.20374 Beta virt. eigenvalues -- 0.21011 0.21741 0.22278 0.22672 0.22842 Beta virt. eigenvalues -- 0.23565 0.23835 0.23944 0.24899 0.25105 Beta virt. eigenvalues -- 0.25528 0.25928 0.26469 0.26948 0.27182 Beta virt. eigenvalues -- 0.27940 0.28163 0.28498 0.29142 0.29586 Beta virt. eigenvalues -- 0.29777 0.30586 0.30940 0.31264 0.31899 Beta virt. eigenvalues -- 0.32373 0.32709 0.33127 0.33502 0.34286 Beta virt. eigenvalues -- 0.34582 0.35448 0.35809 0.36165 0.36802 Beta virt. eigenvalues -- 0.37138 0.37604 0.37703 0.38372 0.38805 Beta virt. eigenvalues -- 0.39319 0.39791 0.39849 0.40234 0.40616 Beta virt. eigenvalues -- 0.41110 0.41229 0.41949 0.42644 0.42875 Beta virt. eigenvalues -- 0.43125 0.43523 0.43772 0.44084 0.45079 Beta virt. eigenvalues -- 0.45771 0.46388 0.46486 0.46807 0.47006 Beta virt. eigenvalues -- 0.47441 0.47934 0.48561 0.48806 0.49024 Beta virt. eigenvalues -- 0.49676 0.49930 0.50848 0.50984 0.51778 Beta virt. eigenvalues -- 0.52133 0.52659 0.53082 0.53636 0.53962 Beta virt. eigenvalues -- 0.54197 0.54315 0.55102 0.55538 0.56390 Beta virt. eigenvalues -- 0.56471 0.57173 0.57458 0.58153 0.58254 Beta virt. eigenvalues -- 0.59319 0.60188 0.60853 0.61423 0.61817 Beta virt. eigenvalues -- 0.62183 0.62924 0.63363 0.63619 0.63759 Beta virt. eigenvalues -- 0.64475 0.64754 0.65364 0.66535 0.66685 Beta virt. eigenvalues -- 0.67610 0.68175 0.69396 0.69871 0.70957 Beta virt. eigenvalues -- 0.71219 0.72176 0.72874 0.73877 0.74663 Beta virt. eigenvalues -- 0.75797 0.76211 0.76763 0.77764 0.77906 Beta virt. eigenvalues -- 0.78660 0.79054 0.79797 0.80156 0.80596 Beta virt. eigenvalues -- 0.80940 0.81749 0.81971 0.82401 0.82962 Beta virt. eigenvalues -- 0.84102 0.84641 0.85071 0.85695 0.86222 Beta virt. eigenvalues -- 0.86962 0.88376 0.88775 0.89020 0.89523 Beta virt. eigenvalues -- 0.89686 0.90313 0.90544 0.91475 0.91743 Beta virt. eigenvalues -- 0.92223 0.92802 0.93568 0.93589 0.93974 Beta virt. eigenvalues -- 0.94907 0.95879 0.96174 0.96199 0.97505 Beta virt. eigenvalues -- 0.97974 0.98263 0.98793 0.99395 1.00204 Beta virt. eigenvalues -- 1.00552 1.00841 1.01876 1.02440 1.03183 Beta virt. eigenvalues -- 1.03576 1.04122 1.04449 1.05455 1.06032 Beta virt. eigenvalues -- 1.06819 1.07198 1.07404 1.08313 1.09521 Beta virt. eigenvalues -- 1.09852 1.10604 1.10869 1.11185 1.11839 Beta virt. eigenvalues -- 1.12265 1.12946 1.13384 1.14175 1.14649 Beta virt. eigenvalues -- 1.15748 1.16553 1.16881 1.17285 1.17815 Beta virt. eigenvalues -- 1.18833 1.19033 1.19639 1.20600 1.21013 Beta virt. eigenvalues -- 1.21500 1.22426 1.23542 1.24275 1.24686 Beta virt. eigenvalues -- 1.25792 1.26050 1.27123 1.27837 1.29015 Beta virt. eigenvalues -- 1.30068 1.30747 1.31259 1.31592 1.31981 Beta virt. eigenvalues -- 1.33427 1.34200 1.34694 1.35669 1.35852 Beta virt. eigenvalues -- 1.36796 1.37935 1.38483 1.38676 1.39615 Beta virt. eigenvalues -- 1.40718 1.40981 1.41789 1.42213 1.42304 Beta virt. eigenvalues -- 1.42786 1.44746 1.45695 1.46774 1.47131 Beta virt. eigenvalues -- 1.47729 1.48180 1.48474 1.48964 1.49833 Beta virt. eigenvalues -- 1.50693 1.51570 1.51716 1.52664 1.53418 Beta virt. eigenvalues -- 1.54032 1.54310 1.55233 1.56184 1.56711 Beta virt. eigenvalues -- 1.57135 1.57741 1.58223 1.59094 1.59792 Beta virt. eigenvalues -- 1.60499 1.60987 1.61513 1.61756 1.61983 Beta virt. eigenvalues -- 1.63127 1.63531 1.64417 1.64977 1.65496 Beta virt. eigenvalues -- 1.65871 1.66616 1.67104 1.68118 1.68233 Beta virt. eigenvalues -- 1.68803 1.69579 1.69893 1.70422 1.71511 Beta virt. eigenvalues -- 1.71671 1.73541 1.74498 1.75497 1.75869 Beta virt. eigenvalues -- 1.77496 1.77930 1.78248 1.78803 1.79388 Beta virt. eigenvalues -- 1.80101 1.81012 1.81450 1.81993 1.82601 Beta virt. eigenvalues -- 1.83198 1.84596 1.84806 1.85615 1.86251 Beta virt. eigenvalues -- 1.87287 1.88268 1.88980 1.89905 1.90267 Beta virt. eigenvalues -- 1.91855 1.92844 1.94205 1.94852 1.95173 Beta virt. eigenvalues -- 1.96519 1.97375 1.97890 1.98888 2.00037 Beta virt. eigenvalues -- 2.00881 2.01401 2.02009 2.02574 2.03715 Beta virt. eigenvalues -- 2.04171 2.04593 2.06116 2.07596 2.07697 Beta virt. eigenvalues -- 2.08555 2.09258 2.10054 2.10431 2.11960 Beta virt. eigenvalues -- 2.12673 2.13322 2.14950 2.15805 2.16355 Beta virt. eigenvalues -- 2.17468 2.18355 2.19615 2.20266 2.21525 Beta virt. eigenvalues -- 2.21989 2.22506 2.23516 2.24626 2.25120 Beta virt. eigenvalues -- 2.26710 2.27509 2.28343 2.29192 2.31102 Beta virt. eigenvalues -- 2.32898 2.33628 2.33854 2.34859 2.36280 Beta virt. eigenvalues -- 2.36917 2.37834 2.39188 2.40331 2.41300 Beta virt. eigenvalues -- 2.42628 2.44136 2.45023 2.46463 2.47021 Beta virt. eigenvalues -- 2.48312 2.49722 2.51389 2.53321 2.54165 Beta virt. eigenvalues -- 2.56285 2.58868 2.61265 2.62218 2.62485 Beta virt. eigenvalues -- 2.64265 2.64900 2.66373 2.67893 2.68531 Beta virt. eigenvalues -- 2.69660 2.71507 2.72892 2.74015 2.75292 Beta virt. eigenvalues -- 2.76927 2.80216 2.82572 2.83064 2.83922 Beta virt. eigenvalues -- 2.85151 2.85562 2.87871 2.89044 2.92348 Beta virt. eigenvalues -- 2.93857 2.94619 2.96357 2.99591 3.01020 Beta virt. eigenvalues -- 3.01682 3.02885 3.05110 3.05927 3.08122 Beta virt. eigenvalues -- 3.10497 3.10687 3.13662 3.14753 3.17185 Beta virt. eigenvalues -- 3.19624 3.19944 3.21916 3.24800 3.25957 Beta virt. eigenvalues -- 3.26316 3.27422 3.30133 3.30939 3.31720 Beta virt. eigenvalues -- 3.33816 3.35198 3.35940 3.36315 3.37174 Beta virt. eigenvalues -- 3.39901 3.41124 3.41890 3.44024 3.44542 Beta virt. eigenvalues -- 3.45390 3.46263 3.48534 3.49360 3.50068 Beta virt. eigenvalues -- 3.51674 3.53647 3.53923 3.54818 3.55885 Beta virt. eigenvalues -- 3.56968 3.57990 3.58949 3.59403 3.60824 Beta virt. eigenvalues -- 3.61495 3.62672 3.63127 3.63761 3.65456 Beta virt. eigenvalues -- 3.67065 3.67351 3.67932 3.69293 3.69962 Beta virt. eigenvalues -- 3.71300 3.72466 3.72964 3.73598 3.75485 Beta virt. eigenvalues -- 3.76739 3.77553 3.78458 3.79031 3.80211 Beta virt. eigenvalues -- 3.81190 3.82465 3.83150 3.84407 3.86147 Beta virt. eigenvalues -- 3.87230 3.88570 3.89024 3.90704 3.91954 Beta virt. eigenvalues -- 3.93381 3.93669 3.95057 3.95609 3.96820 Beta virt. eigenvalues -- 3.98156 3.98994 3.99750 4.01117 4.03049 Beta virt. eigenvalues -- 4.03310 4.05011 4.06290 4.06885 4.08548 Beta virt. eigenvalues -- 4.09175 4.09798 4.10986 4.12106 4.14730 Beta virt. eigenvalues -- 4.16284 4.16520 4.17857 4.18885 4.19585 Beta virt. eigenvalues -- 4.19893 4.22098 4.23184 4.24611 4.26658 Beta virt. eigenvalues -- 4.27771 4.28466 4.29369 4.31615 4.32321 Beta virt. eigenvalues -- 4.32965 4.35103 4.36910 4.37226 4.38600 Beta virt. eigenvalues -- 4.40393 4.42305 4.43139 4.45286 4.45484 Beta virt. eigenvalues -- 4.47109 4.49038 4.49573 4.50480 4.51689 Beta virt. eigenvalues -- 4.54259 4.55005 4.56717 4.58331 4.59673 Beta virt. eigenvalues -- 4.60148 4.60333 4.62098 4.63693 4.64956 Beta virt. eigenvalues -- 4.65443 4.66034 4.69209 4.70178 4.70733 Beta virt. eigenvalues -- 4.71231 4.71733 4.72304 4.73336 4.75780 Beta virt. eigenvalues -- 4.77463 4.78876 4.80297 4.82210 4.84170 Beta virt. eigenvalues -- 4.85530 4.85910 4.88313 4.89811 4.93053 Beta virt. eigenvalues -- 4.93691 4.95197 4.95780 4.96086 4.96734 Beta virt. eigenvalues -- 5.00088 5.00211 5.01652 5.03742 5.05600 Beta virt. eigenvalues -- 5.06634 5.08181 5.09151 5.09930 5.11529 Beta virt. eigenvalues -- 5.12583 5.13765 5.14841 5.15623 5.17962 Beta virt. eigenvalues -- 5.18607 5.20167 5.21423 5.22521 5.24558 Beta virt. eigenvalues -- 5.25808 5.26208 5.27223 5.28628 5.29866 Beta virt. eigenvalues -- 5.32956 5.35405 5.36687 5.38200 5.38659 Beta virt. eigenvalues -- 5.39433 5.40488 5.43954 5.44933 5.47205 Beta virt. eigenvalues -- 5.48132 5.49643 5.51433 5.52296 5.54778 Beta virt. eigenvalues -- 5.56984 5.58370 5.60443 5.65030 5.67742 Beta virt. eigenvalues -- 5.71486 5.74451 5.75497 5.80007 5.82136 Beta virt. eigenvalues -- 5.84048 5.85273 5.86736 5.88423 5.90603 Beta virt. eigenvalues -- 5.92277 5.94457 5.97703 5.99139 6.01516 Beta virt. eigenvalues -- 6.06486 6.08258 6.08519 6.10594 6.16061 Beta virt. eigenvalues -- 6.19716 6.20333 6.27779 6.33533 6.36287 Beta virt. eigenvalues -- 6.37671 6.40665 6.44941 6.50074 6.52901 Beta virt. eigenvalues -- 6.55361 6.57975 6.59220 6.60058 6.61550 Beta virt. eigenvalues -- 6.62449 6.65245 6.67322 6.69205 6.71448 Beta virt. eigenvalues -- 6.73425 6.75092 6.77259 6.79924 6.80799 Beta virt. eigenvalues -- 6.82937 6.86933 6.90564 6.94632 6.97708 Beta virt. eigenvalues -- 7.00064 7.03325 7.04557 7.04702 7.05142 Beta virt. eigenvalues -- 7.08533 7.10410 7.12922 7.16177 7.18788 Beta virt. eigenvalues -- 7.20348 7.22171 7.31032 7.32143 7.38026 Beta virt. eigenvalues -- 7.45679 7.46449 7.50171 7.60190 7.63331 Beta virt. eigenvalues -- 7.69754 7.71492 7.86102 7.86523 8.07707 Beta virt. eigenvalues -- 8.10922 8.23790 8.45282 8.54053 14.60740 Beta virt. eigenvalues -- 15.47266 15.80932 16.10785 17.66286 17.84153 Beta virt. eigenvalues -- 18.16001 18.67539 19.32053 19.95222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.435946 0.445358 0.476083 0.466585 -1.050841 0.027785 2 H 0.445358 0.402015 0.006686 -0.008699 -0.047198 -0.037910 3 H 0.476083 0.006686 0.381212 0.003439 -0.097211 -0.041427 4 H 0.466585 -0.008699 0.003439 0.385847 -0.081441 0.005894 5 C -1.050841 -0.047198 -0.097211 -0.081441 6.657349 -0.463383 6 C 0.027785 -0.037910 -0.041427 0.005894 -0.463383 7.129282 7 H 0.056951 0.004518 0.005757 0.004946 0.029732 0.024733 8 H -0.139159 -0.041266 -0.031149 -0.003279 -0.067130 0.707527 9 C -0.102515 0.033008 0.002036 -0.004941 0.263129 -0.706211 10 H -0.010470 0.002372 -0.002260 -0.001352 -0.038719 0.007452 11 C 0.021894 0.003471 -0.000714 0.001690 -0.145916 -0.140262 12 H 0.000797 0.000134 -0.000257 0.000293 -0.002543 0.020923 13 H 0.001392 0.000193 0.000123 0.000010 -0.007286 0.006204 14 H 0.001804 0.000904 -0.000155 0.000130 -0.006846 -0.058551 15 C -0.153749 -0.023759 -0.000163 -0.032322 -0.556717 0.091808 16 H 0.038599 -0.002785 0.004423 0.003051 -0.128334 -0.044049 17 H -0.036822 -0.003643 -0.000353 -0.007455 0.053522 0.005393 18 H -0.050233 0.002200 -0.004921 -0.014659 -0.072930 0.013323 19 O 0.069769 -0.006233 0.023839 0.013315 -0.609585 0.109107 20 O -0.000497 0.001136 -0.003217 -0.000831 -0.000687 0.136835 21 H 0.002228 0.000247 -0.000422 0.000351 -0.009469 -0.007452 22 O 0.006221 -0.003079 -0.000364 0.000318 0.001951 0.261645 23 O 0.011770 0.003435 0.002395 0.000508 -0.014534 -0.042884 7 8 9 10 11 12 1 C 0.056951 -0.139159 -0.102515 -0.010470 0.021894 0.000797 2 H 0.004518 -0.041266 0.033008 0.002372 0.003471 0.000134 3 H 0.005757 -0.031149 0.002036 -0.002260 -0.000714 -0.000257 4 H 0.004946 -0.003279 -0.004941 -0.001352 0.001690 0.000293 5 C 0.029732 -0.067130 0.263129 -0.038719 -0.145916 -0.002543 6 C 0.024733 0.707527 -0.706211 0.007452 -0.140262 0.020923 7 H 0.832183 -0.231610 -0.118269 0.025537 0.001876 -0.004843 8 H -0.231610 0.947089 -0.416486 -0.036379 -0.077575 0.013403 9 C -0.118269 -0.416486 7.832755 0.203980 -0.715548 -0.054275 10 H 0.025537 -0.036379 0.203980 0.716753 -0.193517 -0.004783 11 C 0.001876 -0.077575 -0.715548 -0.193517 7.070192 0.314259 12 H -0.004843 0.013403 -0.054275 -0.004783 0.314259 0.445265 13 H -0.005654 -0.003400 -0.098329 -0.057598 0.522284 -0.018113 14 H -0.020232 -0.021909 -0.050084 -0.015664 0.541345 -0.073475 15 C -0.014438 0.095439 -0.164178 -0.035437 -0.014400 0.015137 16 H 0.016520 0.004288 -0.018872 -0.013374 -0.020871 0.003860 17 H -0.035411 0.011665 0.007358 -0.005996 0.001134 0.002041 18 H -0.002723 0.002474 0.007829 0.007602 0.002536 0.001106 19 O -0.012816 0.032973 0.040504 -0.000682 0.002007 0.002562 20 O -0.002681 0.011344 -0.282203 -0.042283 0.006693 -0.000079 21 H 0.003988 -0.004097 0.048666 -0.030937 0.010380 0.000584 22 O 0.018693 0.104073 -0.835873 0.082094 0.000929 0.007356 23 O 0.035367 -0.126626 -0.055111 0.016839 0.008157 0.005290 13 14 15 16 17 18 1 C 0.001392 0.001804 -0.153749 0.038599 -0.036822 -0.050233 2 H 0.000193 0.000904 -0.023759 -0.002785 -0.003643 0.002200 3 H 0.000123 -0.000155 -0.000163 0.004423 -0.000353 -0.004921 4 H 0.000010 0.000130 -0.032322 0.003051 -0.007455 -0.014659 5 C -0.007286 -0.006846 -0.556717 -0.128334 0.053522 -0.072930 6 C 0.006204 -0.058551 0.091808 -0.044049 0.005393 0.013323 7 H -0.005654 -0.020232 -0.014438 0.016520 -0.035411 -0.002723 8 H -0.003400 -0.021909 0.095439 0.004288 0.011665 0.002474 9 C -0.098329 -0.050084 -0.164178 -0.018872 0.007358 0.007829 10 H -0.057598 -0.015664 -0.035437 -0.013374 -0.005996 0.007602 11 C 0.522284 0.541345 -0.014400 -0.020871 0.001134 0.002536 12 H -0.018113 -0.073475 0.015137 0.003860 0.002041 0.001106 13 H 0.405518 0.036832 -0.001770 -0.003399 0.000168 -0.000064 14 H 0.036832 0.471567 -0.007748 -0.006669 -0.000228 0.000373 15 C -0.001770 -0.007748 6.766728 0.429005 0.385262 0.484364 16 H -0.003399 -0.006669 0.429005 0.422988 -0.016344 -0.033392 17 H 0.000168 -0.000228 0.385262 -0.016344 0.383538 0.015150 18 H -0.000064 0.000373 0.484364 -0.033392 0.015150 0.431685 19 O 0.000453 -0.001032 0.162192 0.022599 -0.010123 -0.011859 20 O -0.003783 -0.000946 -0.084455 -0.014130 -0.005156 0.001194 21 H -0.000063 0.000433 -0.000501 0.001067 0.000156 -0.000422 22 O 0.015051 -0.015212 0.011579 0.001033 -0.000380 -0.000409 23 O -0.007133 -0.006855 0.000818 0.000112 -0.000125 0.000031 19 20 21 22 23 1 C 0.069769 -0.000497 0.002228 0.006221 0.011770 2 H -0.006233 0.001136 0.000247 -0.003079 0.003435 3 H 0.023839 -0.003217 -0.000422 -0.000364 0.002395 4 H 0.013315 -0.000831 0.000351 0.000318 0.000508 5 C -0.609585 -0.000687 -0.009469 0.001951 -0.014534 6 C 0.109107 0.136835 -0.007452 0.261645 -0.042884 7 H -0.012816 -0.002681 0.003988 0.018693 0.035367 8 H 0.032973 0.011344 -0.004097 0.104073 -0.126626 9 C 0.040504 -0.282203 0.048666 -0.835873 -0.055111 10 H -0.000682 -0.042283 -0.030937 0.082094 0.016839 11 C 0.002007 0.006693 0.010380 0.000929 0.008157 12 H 0.002562 -0.000079 0.000584 0.007356 0.005290 13 H 0.000453 -0.003783 -0.000063 0.015051 -0.007133 14 H -0.001032 -0.000946 0.000433 -0.015212 -0.006855 15 C 0.162192 -0.084455 -0.000501 0.011579 0.000818 16 H 0.022599 -0.014130 0.001067 0.001033 0.000112 17 H -0.010123 -0.005156 0.000156 -0.000380 -0.000125 18 H -0.011859 0.001194 -0.000422 -0.000409 0.000031 19 O 9.132405 -0.323137 0.001313 0.005236 -0.008365 20 O -0.323137 9.175063 0.003191 0.027963 -0.001602 21 H 0.001313 0.003191 0.544147 0.022297 0.202643 22 O 0.005236 0.027963 0.022297 9.073771 -0.184380 23 O -0.008365 -0.001602 0.202643 -0.184380 8.548146 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001589 -0.001414 0.002109 -0.000910 -0.004059 0.005232 2 H -0.001414 0.000227 0.000275 -0.000084 0.002034 -0.002979 3 H 0.002109 0.000275 0.000362 -0.000040 -0.003123 0.001370 4 H -0.000910 -0.000084 -0.000040 -0.001118 -0.000449 0.001728 5 C -0.004059 0.002034 -0.003123 -0.000449 0.034868 -0.021031 6 C 0.005232 -0.002979 0.001370 0.001728 -0.021031 0.096146 7 H -0.001865 -0.000182 -0.000176 -0.000028 0.001323 -0.003501 8 H -0.002920 0.000456 -0.001024 0.000112 -0.005939 0.001813 9 C -0.002820 0.000172 -0.000482 -0.000354 0.022910 -0.149267 10 H -0.001508 -0.000250 0.000104 -0.000226 0.000774 0.007586 11 C -0.000256 0.000058 0.000123 -0.000112 0.000650 0.007696 12 H 0.000048 -0.000003 0.000041 -0.000039 -0.000402 0.000969 13 H -0.000050 -0.000003 0.000007 -0.000003 0.000996 -0.000619 14 H -0.000005 -0.000007 0.000012 -0.000008 0.000524 0.000937 15 C -0.002236 0.001392 -0.001165 -0.000459 0.011137 0.004847 16 H -0.001289 0.000394 -0.000205 -0.000164 0.001891 -0.007989 17 H 0.000725 -0.000051 -0.000043 0.000240 0.001604 -0.001166 18 H 0.001554 -0.000460 0.000145 0.000383 -0.004998 0.003348 19 O -0.000901 0.000353 -0.000699 0.000574 0.007974 -0.035969 20 O 0.007042 -0.000631 0.001137 0.000386 -0.010818 0.064626 21 H -0.000692 0.000030 -0.000153 -0.000030 0.001950 -0.005577 22 O -0.000738 0.000040 -0.000166 -0.000003 0.003502 -0.000118 23 O 0.001222 0.000002 0.000272 0.000003 -0.004153 0.010347 7 8 9 10 11 12 1 C -0.001865 -0.002920 -0.002820 -0.001508 -0.000256 0.000048 2 H -0.000182 0.000456 0.000172 -0.000250 0.000058 -0.000003 3 H -0.000176 -0.001024 -0.000482 0.000104 0.000123 0.000041 4 H -0.000028 0.000112 -0.000354 -0.000226 -0.000112 -0.000039 5 C 0.001323 -0.005939 0.022910 0.000774 0.000650 -0.000402 6 C -0.003501 0.001813 -0.149267 0.007586 0.007696 0.000969 7 H 0.026422 -0.001914 -0.006239 0.001844 -0.000034 -0.001044 8 H -0.001914 0.001523 0.012136 -0.003429 0.000800 0.000038 9 C -0.006239 0.012136 0.800938 -0.008436 -0.008001 0.002105 10 H 0.001844 -0.003429 -0.008436 -0.072909 0.007279 0.001367 11 C -0.000034 0.000800 -0.008001 0.007279 -0.013282 -0.003742 12 H -0.001044 0.000038 0.002105 0.001367 -0.003742 -0.001588 13 H -0.000345 -0.000195 -0.009740 0.001711 0.001583 0.000018 14 H 0.000114 0.000664 -0.003010 -0.002093 0.004919 0.002773 15 C 0.001934 -0.001796 0.001000 -0.000582 0.000282 -0.000309 16 H 0.001083 -0.000031 0.017616 -0.001893 -0.000656 -0.001037 17 H -0.000233 -0.000047 0.000184 0.000088 0.000500 0.000302 18 H -0.000189 0.000079 -0.003376 0.000200 0.000088 0.000144 19 O 0.001491 0.000425 0.055871 -0.001663 -0.001267 -0.000191 20 O -0.003475 0.003981 -0.176156 -0.046563 0.005246 0.001153 21 H -0.000011 -0.000156 0.016844 -0.001665 -0.001105 -0.000077 22 O 0.002325 -0.001621 -0.052769 0.001519 0.004024 -0.000308 23 O -0.000808 -0.002738 -0.019901 0.005840 0.001876 -0.000138 13 14 15 16 17 18 1 C -0.000050 -0.000005 -0.002236 -0.001289 0.000725 0.001554 2 H -0.000003 -0.000007 0.001392 0.000394 -0.000051 -0.000460 3 H 0.000007 0.000012 -0.001165 -0.000205 -0.000043 0.000145 4 H -0.000003 -0.000008 -0.000459 -0.000164 0.000240 0.000383 5 C 0.000996 0.000524 0.011137 0.001891 0.001604 -0.004998 6 C -0.000619 0.000937 0.004847 -0.007989 -0.001166 0.003348 7 H -0.000345 0.000114 0.001934 0.001083 -0.000233 -0.000189 8 H -0.000195 0.000664 -0.001796 -0.000031 -0.000047 0.000079 9 C -0.009740 -0.003010 0.001000 0.017616 0.000184 -0.003376 10 H 0.001711 -0.002093 -0.000582 -0.001893 0.000088 0.000200 11 C 0.001583 0.004919 0.000282 -0.000656 0.000500 0.000088 12 H 0.000018 0.002773 -0.000309 -0.001037 0.000302 0.000144 13 H 0.004645 0.000181 -0.000339 -0.000552 -0.000025 0.000013 14 H 0.000181 0.001901 0.000201 0.000135 0.000039 -0.000022 15 C -0.000339 0.000201 -0.011168 -0.003080 -0.000941 0.000525 16 H -0.000552 0.000135 -0.003080 0.005589 0.000273 -0.001250 17 H -0.000025 0.000039 -0.000941 0.000273 -0.001543 -0.000236 18 H 0.000013 -0.000022 0.000525 -0.001250 -0.000236 0.002647 19 O -0.000569 -0.000205 -0.010058 0.001232 -0.000403 0.001022 20 O 0.001917 0.000573 0.011594 -0.006066 0.000391 0.001120 21 H -0.000116 0.000021 0.000148 0.000200 0.000021 -0.000022 22 O 0.001325 0.001853 -0.000241 -0.000667 0.000027 0.000063 23 O 0.000330 0.000277 -0.000697 -0.000469 -0.000038 0.000038 19 20 21 22 23 1 C -0.000901 0.007042 -0.000692 -0.000738 0.001222 2 H 0.000353 -0.000631 0.000030 0.000040 0.000002 3 H -0.000699 0.001137 -0.000153 -0.000166 0.000272 4 H 0.000574 0.000386 -0.000030 -0.000003 0.000003 5 C 0.007974 -0.010818 0.001950 0.003502 -0.004153 6 C -0.035969 0.064626 -0.005577 -0.000118 0.010347 7 H 0.001491 -0.003475 -0.000011 0.002325 -0.000808 8 H 0.000425 0.003981 -0.000156 -0.001621 -0.002738 9 C 0.055871 -0.176156 0.016844 -0.052769 -0.019901 10 H -0.001663 -0.046563 -0.001665 0.001519 0.005840 11 C -0.001267 0.005246 -0.001105 0.004024 0.001876 12 H -0.000191 0.001153 -0.000077 -0.000308 -0.000138 13 H -0.000569 0.001917 -0.000116 0.001325 0.000330 14 H -0.000205 0.000573 0.000021 0.001853 0.000277 15 C -0.010058 0.011594 0.000148 -0.000241 -0.000697 16 H 0.001232 -0.006066 0.000200 -0.000667 -0.000469 17 H -0.000403 0.000391 0.000021 0.000027 -0.000038 18 H 0.001022 0.001120 -0.000022 0.000063 0.000038 19 O 0.102867 -0.050483 0.003427 -0.002300 -0.003581 20 O -0.050483 0.605232 -0.006992 0.012418 0.004615 21 H 0.003427 -0.006992 0.004966 -0.000980 -0.003506 22 O -0.002300 0.012418 -0.000980 0.131270 -0.009924 23 O -0.003581 0.004615 -0.003506 -0.009924 0.014723 Mulliken charges and spin densities: 1 2 1 C -1.518898 -0.002141 2 H 0.268896 -0.000628 3 H 0.276620 -0.001317 4 H 0.268603 -0.000600 5 C 2.395085 0.037167 6 C -1.005781 -0.021573 7 H 0.387878 0.016491 8 H 0.269789 0.000216 9 C 1.183628 0.489226 10 H 0.426824 -0.112905 11 C -1.200045 0.006667 12 H 0.325358 0.000080 13 H 0.218365 0.000170 14 H 0.232219 0.009775 15 C -1.352695 -0.000012 16 H 0.354673 0.003065 17 H 0.256651 -0.000332 18 H 0.221744 0.000813 19 O -0.634444 0.066948 20 O -0.597730 0.420246 21 H 0.211669 0.006523 22 O -0.600514 0.088529 23 O -0.387894 -0.006408 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.704779 -0.004687 5 C 2.395085 0.037167 6 C -0.348115 -0.004866 9 C 1.183628 0.489226 11 C -0.424103 0.016691 15 C -0.519627 0.003535 19 O -0.634444 0.066948 20 O -0.170906 0.307341 22 O -0.600514 0.088529 23 O -0.176225 0.000115 Electronic spatial extent (au): = 1502.7627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1392 Y= -2.2952 Z= -1.7044 Tot= 3.0775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7035 YY= -59.9914 ZZ= -63.8785 XY= 2.5626 XZ= -4.4152 YZ= 1.2301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5124 YY= 2.1997 ZZ= -1.6873 XY= 2.5626 XZ= -4.4152 YZ= 1.2301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4522 YYY= 9.5398 ZZZ= -2.5509 XYY= -5.0439 XXY= -5.3720 XXZ= 6.7927 XZZ= -6.6634 YZZ= 2.7066 YYZ= 5.5891 XYZ= -5.3355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.1454 YYYY= -516.7906 ZZZZ= -351.4685 XXXY= 12.8225 XXXZ= 1.0192 YYYX= -4.6455 YYYZ= 11.2732 ZZZX= 1.5418 ZZZY= 4.4136 XXYY= -266.7979 XXZZ= -225.3402 YYZZ= -137.4866 XXYZ= 6.6757 YYXZ= -8.6557 ZZXY= -6.9021 N-N= 6.232934350475D+02 E-N=-2.504362105447D+03 KE= 5.340629672799D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00193 -2.16775 -0.77351 -0.72308 2 H(1) -0.00020 -0.90621 -0.32336 -0.30228 3 H(1) -0.00002 -0.09346 -0.03335 -0.03118 4 H(1) -0.00009 -0.38533 -0.13749 -0.12853 5 C(13) -0.00186 -2.08692 -0.74466 -0.69612 6 C(13) 0.02460 27.65153 9.86675 9.22356 7 H(1) 0.01015 45.35335 16.18320 15.12825 8 H(1) 0.00076 3.39192 1.21032 1.13142 9 C(13) 0.08472 95.24384 33.98537 31.76993 10 H(1) -0.01368 -61.15672 -21.82224 -20.39968 11 C(13) -0.00163 -1.82717 -0.65198 -0.60948 12 H(1) 0.00147 6.55285 2.33822 2.18579 13 H(1) 0.00207 9.26656 3.30654 3.09099 14 H(1) 0.01110 49.63742 17.71186 16.55726 15 C(13) -0.00059 -0.66293 -0.23655 -0.22113 16 H(1) -0.00007 -0.33031 -0.11786 -0.11018 17 H(1) -0.00013 -0.58970 -0.21042 -0.19670 18 H(1) 0.00020 0.90586 0.32323 0.30216 19 O(17) 0.01901 -11.52515 -4.11246 -3.84438 20 O(17) 0.04651 -28.19600 -10.06103 -9.40517 21 H(1) 0.00169 7.55034 2.69415 2.51852 22 O(17) 0.01446 -8.76269 -3.12674 -2.92292 23 O(17) 0.02787 -16.89596 -6.02890 -5.63589 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001183 -0.002613 0.001430 2 Atom 0.001368 -0.001951 0.000584 3 Atom 0.000150 -0.000869 0.000719 4 Atom 0.002752 -0.001999 -0.000753 5 Atom 0.008458 -0.020214 0.011756 6 Atom -0.014683 -0.028618 0.043302 7 Atom -0.002977 -0.000441 0.003417 8 Atom -0.004233 -0.000940 0.005173 9 Atom -0.234715 -0.270051 0.504766 10 Atom -0.001747 -0.082244 0.083991 11 Atom -0.003303 0.011187 -0.007884 12 Atom -0.006778 0.012085 -0.005307 13 Atom 0.002225 0.002984 -0.005209 14 Atom -0.002381 0.002799 -0.000417 15 Atom 0.001467 0.002226 -0.003693 16 Atom 0.000355 0.003830 -0.004185 17 Atom 0.001422 -0.000405 -0.001017 18 Atom 0.003899 -0.001153 -0.002746 19 Atom 0.257426 -0.230938 -0.026488 20 Atom 0.469642 -0.875023 0.405381 21 Atom -0.002683 0.008849 -0.006166 22 Atom -0.249119 -0.206481 0.455600 23 Atom -0.008513 0.003988 0.004526 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001165 -0.002492 -0.000465 2 Atom 0.000632 -0.002420 -0.000260 3 Atom 0.002464 -0.002276 -0.002076 4 Atom 0.001223 -0.002425 -0.000355 5 Atom 0.010695 0.017742 0.012326 6 Atom 0.002003 -0.013963 -0.000115 7 Atom -0.001766 -0.005615 0.003690 8 Atom 0.002220 -0.004134 -0.005446 9 Atom 0.043839 0.227014 0.140564 10 Atom 0.054676 0.137204 0.062875 11 Atom 0.013460 0.005750 0.009187 12 Atom -0.000417 0.000636 0.001272 13 Atom 0.009037 -0.001479 -0.002682 14 Atom 0.004382 0.003120 0.004022 15 Atom -0.006718 -0.001422 0.001091 16 Atom -0.006585 0.000245 0.001940 17 Atom -0.002895 -0.001420 0.001646 18 Atom -0.003469 -0.000626 0.000793 19 Atom 0.002630 0.313507 0.047236 20 Atom 0.346805 1.402666 0.329907 21 Atom -0.005522 0.002964 0.002133 22 Atom -0.010510 0.106097 -0.177571 23 Atom -0.026755 -0.005518 0.033026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.397 -0.142 -0.132 -0.3127 0.9467 -0.0773 1 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.6510 0.2729 0.7083 Bcc 0.0040 0.537 0.192 0.179 -0.6917 -0.1711 0.7016 Baa -0.0021 -1.120 -0.400 -0.374 -0.2913 0.9412 -0.1715 2 H(1) Bbb -0.0014 -0.750 -0.267 -0.250 0.5817 0.3165 0.7493 Bcc 0.0035 1.870 0.667 0.624 0.7594 0.1185 -0.6397 Baa -0.0029 -1.543 -0.551 -0.515 -0.5807 0.8081 0.0985 3 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 0.5521 0.3020 0.7771 Bcc 0.0046 2.453 0.875 0.818 -0.5982 -0.5057 0.6216 Baa -0.0024 -1.275 -0.455 -0.425 -0.3795 0.8439 -0.3793 4 H(1) Bbb -0.0019 -0.988 -0.353 -0.330 0.2963 0.4992 0.8142 Bcc 0.0042 2.263 0.808 0.755 0.8765 0.1967 -0.4395 Baa -0.0252 -3.386 -1.208 -1.129 -0.1815 0.9558 -0.2314 5 C(13) Bbb -0.0077 -1.034 -0.369 -0.345 0.7451 -0.0199 -0.6667 Bcc 0.0329 4.419 1.577 1.474 0.6418 0.2935 0.7085 Baa -0.0290 -3.886 -1.387 -1.296 -0.1686 0.9852 -0.0310 6 C(13) Bbb -0.0175 -2.353 -0.840 -0.785 0.9602 0.1712 0.2207 Bcc 0.0465 6.239 2.226 2.081 -0.2227 -0.0074 0.9748 Baa -0.0063 -3.343 -1.193 -1.115 0.8507 -0.0719 0.5208 7 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.2725 0.9075 -0.3197 Bcc 0.0085 4.555 1.625 1.519 -0.4496 0.4139 0.7916 Baa -0.0058 -3.097 -1.105 -1.033 0.9448 -0.0740 0.3192 8 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 -0.0913 0.8762 0.4732 Bcc 0.0099 5.291 1.888 1.765 -0.3146 -0.4762 0.8211 Baa -0.3013 -40.435 -14.428 -13.488 0.8376 -0.5269 -0.1440 9 C(13) Bbb -0.2926 -39.270 -14.013 -13.099 0.4756 0.8332 -0.2823 Bcc 0.5940 79.705 28.441 26.587 0.2687 0.1679 0.9485 Baa -0.1110 -59.250 -21.142 -19.764 -0.6210 0.7600 0.1919 10 H(1) Bbb -0.0975 -52.044 -18.571 -17.360 -0.5333 -0.5891 0.6071 Bcc 0.2086 111.295 39.713 37.124 0.5744 0.2747 0.7711 Baa -0.0118 -1.581 -0.564 -0.527 -0.5242 -0.0332 0.8510 11 C(13) Bbb -0.0112 -1.509 -0.538 -0.503 0.6994 -0.5868 0.4079 Bcc 0.0230 3.090 1.103 1.031 0.4858 0.8090 0.3308 Baa -0.0071 -3.762 -1.343 -1.255 0.9277 0.0448 -0.3707 12 H(1) Bbb -0.0051 -2.739 -0.977 -0.914 0.3729 -0.0594 0.9260 Bcc 0.0122 6.501 2.320 2.169 -0.0195 0.9972 0.0718 Baa -0.0069 -3.700 -1.320 -1.234 -0.5507 0.6450 0.5299 13 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 0.4882 -0.2661 0.8312 Bcc 0.0122 6.485 2.314 2.163 0.6771 0.7164 -0.1683 Baa -0.0051 -2.727 -0.973 -0.909 0.8909 -0.3411 -0.3001 14 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 0.0488 -0.5849 0.8097 Bcc 0.0082 4.399 1.570 1.467 0.4516 0.7359 0.5044 Baa -0.0050 -0.666 -0.237 -0.222 0.7242 0.6369 0.2643 15 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 -0.1004 -0.2817 0.9542 Bcc 0.0088 1.184 0.423 0.395 -0.6822 0.7176 0.1401 Baa -0.0059 -3.152 -1.125 -1.052 -0.5608 -0.5092 0.6528 16 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 0.5720 0.3316 0.7502 Bcc 0.0090 4.829 1.723 1.611 -0.5985 0.7942 0.1053 Baa -0.0028 -1.472 -0.525 -0.491 0.4137 0.8055 -0.4243 17 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.5379 0.1598 0.8277 Bcc 0.0044 2.337 0.834 0.780 0.7345 -0.5706 -0.3672 Baa -0.0033 -1.762 -0.629 -0.588 0.2731 0.6884 -0.6720 18 H(1) Bbb -0.0025 -1.313 -0.468 -0.438 0.3801 0.5645 0.7327 Bcc 0.0058 3.075 1.097 1.026 0.8837 -0.4556 -0.1075 Baa -0.2686 19.439 6.936 6.484 0.3515 0.7220 -0.5959 19 O(17) Bbb -0.1921 13.900 4.960 4.636 -0.4164 0.6907 0.5912 Bcc 0.4607 -33.339 -11.896 -11.121 0.8385 0.0403 0.5434 Baa -0.9689 70.110 25.017 23.386 0.6736 -0.4625 -0.5765 20 O(17) Bbb -0.9535 68.996 24.620 23.015 0.2213 0.8704 -0.4397 Bcc 1.9224 -139.106 -49.636 -46.401 0.7052 0.1686 0.6887 Baa -0.0092 -4.886 -1.743 -1.630 -0.5812 -0.2692 0.7679 21 H(1) Bbb -0.0020 -1.044 -0.372 -0.348 0.7292 0.2466 0.6384 Bcc 0.0111 5.930 2.116 1.978 -0.3612 0.9310 0.0529 Baa -0.2741 19.836 7.078 6.617 0.8217 -0.5146 -0.2447 22 O(17) Bbb -0.2407 17.413 6.214 5.808 0.5532 0.8235 0.1257 Bcc 0.5148 -37.249 -13.291 -12.425 0.1368 -0.2387 0.9614 Baa -0.0386 2.792 0.996 0.931 0.5378 0.7011 -0.4682 23 O(17) Bbb -0.0085 0.618 0.220 0.206 0.7445 -0.1343 0.6540 Bcc 0.0471 -3.410 -1.217 -1.137 -0.3957 0.7003 0.5942 --------------------------------------------------------------------------------- 1\1\GINC-NODE036\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.3513767208,0.8123248178,-0.9680277495\H,2.5033674197,0 .4429141979,-1.9818914939\H,2.0246165159,1.8500456684,-1.0222970888\H, 3.3011216451,0.7699629869,-0.4365726392\C,1.3079574184,-0.0351537882,- 0.2620264252\C,-0.0312450148,-0.0074895649,-1.0412658725\H,0.031347436 9,-0.7222429197,-1.864583972\H,-0.1668258836,0.9886800219,-1.455516455 8\C,-1.2411906012,-0.3336903418,-0.1836447184\H,-0.6688209327,-0.33096 80383,0.99009516\C,-1.9142149533,-1.6632625522,-0.3814928852\H,-1.1789 342661,-2.4613585713,-0.2951237514\H,-2.6943999429,-1.8216759472,0.360 3869695\H,-2.3631114852,-1.718001175,-1.3762059244\C,1.8133850084,-1.4 528580929,-0.0300420579\H,1.0734649483,-2.0701550621,0.4738783346\H,2. 0591661647,-1.913184034,-0.9871403315\H,2.7107931108,-1.430377893,0.58 69762825\O,1.0868971125,0.6483802068,0.9803179658\O,0.2377753304,-0.09 46473731,1.7901012505\H,-1.3490024312,1.8189583022,1.0420534646\O,-2.2 347176921,0.6351299922,-0.1273536298\O,-1.6723666289,1.9104811596,0.13 41535682\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1484371\S2=0.7578 64\S2-1=0.\S2A=0.750034\RMSD=5.665e-09\RMSF=2.374e-06\Dipole=0.3638008 ,-0.82424,-0.808844\Quadrupole=-0.2726772,0.9872494,-0.7145721,2.50803 06,-2.9019738,1.3954146\PG=C01 [X(C6H13O4)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 21 days 0 hours 21 minutes 57.3 seconds. File lengths (MBytes): RWF= 1881 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 17:10:40 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.3513767208,0.8123248178,-0.9680277495 H,0,2.5033674197,0.4429141979,-1.9818914939 H,0,2.0246165159,1.8500456684,-1.0222970888 H,0,3.3011216451,0.7699629869,-0.4365726392 C,0,1.3079574184,-0.0351537882,-0.2620264252 C,0,-0.0312450148,-0.0074895649,-1.0412658725 H,0,0.0313474369,-0.7222429197,-1.864583972 H,0,-0.1668258836,0.9886800219,-1.4555164558 C,0,-1.2411906012,-0.3336903418,-0.1836447184 H,0,-0.6688209327,-0.3309680383,0.99009516 C,0,-1.9142149533,-1.6632625522,-0.3814928852 H,0,-1.1789342661,-2.4613585713,-0.2951237514 H,0,-2.6943999429,-1.8216759472,0.3603869695 H,0,-2.3631114852,-1.718001175,-1.3762059244 C,0,1.8133850084,-1.4528580929,-0.0300420579 H,0,1.0734649483,-2.0701550621,0.4738783346 H,0,2.0591661647,-1.913184034,-0.9871403315 H,0,2.7107931108,-1.430377893,0.5869762825 O,0,1.0868971125,0.6483802068,0.9803179658 O,0,0.2377753304,-0.0946473731,1.7901012505 H,0,-1.3490024312,1.8189583022,1.0420534646 O,0,-2.2347176921,0.6351299922,-0.1273536298 O,0,-1.6723666289,1.9104811596,0.1341535682 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5183 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5497 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4351 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0874 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5185 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3059 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5033 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3888 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.232 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3888 calculate D2E/DX2 analytically ! ! R22 R(21,23) 0.9681 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4181 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.568 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6132 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8311 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8407 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4109 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.527 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4935 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.2455 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.0361 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.3359 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.0787 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.2633 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5347 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4018 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.6253 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.6348 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.3208 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2168 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 99.0876 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.1895 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 116.298 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.4435 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 106.0017 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.5796 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 155.0409 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 109.6081 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.1007 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.3676 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.8711 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.239 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.59 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.915 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.5235 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.9074 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.6972 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.047 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.6805 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 110.1276 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 100.0156 calculate D2E/DX2 analytically ! ! A40 A(9,22,23) 110.557 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 102.7305 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.5288 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.9645 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -173.1498 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.1659 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.3407 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -53.4551 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.3525 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.8592 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 67.0265 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 81.197 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -36.6246 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -156.9641 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -43.6781 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -161.4996 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 78.1609 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -166.1162 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 76.0623 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -44.2773 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -179.9069 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -59.2922 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 60.0375 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.4465 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.1683 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.502 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 64.5923 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.7929 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.4632 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -174.3227 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 68.6554 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -54.4491 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 8.8107 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -107.8839 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 121.7928 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 130.2117 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 13.5172 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -116.8061 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -111.6333 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 131.6721 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 1.3489 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 14.166 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) 138.0588 calculate D2E/DX2 analytically ! ! D42 D(22,9,10,20) -106.673 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 53.4534 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) 173.8176 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -65.668 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) -58.117 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) 62.2472 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) -177.2384 calculate D2E/DX2 analytically ! ! D49 D(22,9,11,12) -172.3525 calculate D2E/DX2 analytically ! ! D50 D(22,9,11,13) -51.9883 calculate D2E/DX2 analytically ! ! D51 D(22,9,11,14) 68.5261 calculate D2E/DX2 analytically ! ! D52 D(6,9,22,23) -48.1019 calculate D2E/DX2 analytically ! ! D53 D(10,9,22,23) 60.8638 calculate D2E/DX2 analytically ! ! D54 D(11,9,22,23) 176.7193 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 6.7554 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -49.5398 calculate D2E/DX2 analytically ! ! D57 D(9,22,23,21) -67.8558 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351377 0.812325 -0.968028 2 1 0 2.503367 0.442914 -1.981891 3 1 0 2.024617 1.850046 -1.022297 4 1 0 3.301122 0.769963 -0.436573 5 6 0 1.307957 -0.035154 -0.262026 6 6 0 -0.031245 -0.007490 -1.041266 7 1 0 0.031347 -0.722243 -1.864584 8 1 0 -0.166826 0.988680 -1.455516 9 6 0 -1.241191 -0.333690 -0.183645 10 1 0 -0.668821 -0.330968 0.990095 11 6 0 -1.914215 -1.663263 -0.381493 12 1 0 -1.178934 -2.461359 -0.295124 13 1 0 -2.694400 -1.821676 0.360387 14 1 0 -2.363111 -1.718001 -1.376206 15 6 0 1.813385 -1.452858 -0.030042 16 1 0 1.073465 -2.070155 0.473878 17 1 0 2.059166 -1.913184 -0.987140 18 1 0 2.710793 -1.430378 0.586976 19 8 0 1.086897 0.648380 0.980318 20 8 0 0.237775 -0.094647 1.790101 21 1 0 -1.349002 1.818958 1.042053 22 8 0 -2.234718 0.635130 -0.127354 23 8 0 -1.672367 1.910481 0.134154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 H 1.089303 1.769193 0.000000 4 H 1.089153 1.769571 1.771755 0.000000 5 C 1.518348 2.148369 2.155363 2.156707 0.000000 6 C 2.520783 2.740785 2.770806 3.474875 1.549659 7 H 2.922541 2.735367 3.361434 3.867469 2.161022 8 H 2.571010 2.775764 2.394170 3.621152 2.155839 9 C 3.851642 4.225934 4.017155 4.681306 2.567766 10 H 3.776633 4.415244 4.007636 4.359802 2.358594 11 C 4.966672 5.149009 5.316800 5.755289 3.612119 12 H 4.861368 4.983907 5.420307 5.525608 3.474506 13 H 5.844870 6.134446 6.136976 6.580123 4.426954 14 H 5.366149 5.359014 5.666425 6.257509 4.189286 15 C 2.510041 2.807088 3.455193 2.705469 1.522879 16 H 3.467109 3.793540 4.302465 3.722586 2.176643 17 H 2.741195 2.595774 3.763553 3.007467 2.148744 18 H 2.752623 3.186115 3.717765 2.497527 2.152999 19 O 2.328484 3.289877 2.516701 2.631568 1.435098 20 O 3.591265 4.432811 3.858007 3.884549 2.315180 21 H 4.329728 5.087091 3.955226 4.991030 3.492534 22 O 4.665875 5.091729 4.518725 5.546108 3.608042 23 O 4.314077 4.905931 3.874108 5.134403 3.581171 6 7 8 9 10 6 C 0.000000 7 H 1.092082 0.000000 8 H 1.087354 1.770273 0.000000 9 C 1.518515 2.143801 2.126166 0.000000 10 H 2.153502 2.965219 2.823913 1.305864 0.000000 11 C 2.592771 2.621124 3.352565 1.503286 2.281944 12 H 2.809874 2.636761 3.778047 2.131496 2.539797 13 H 3.514014 3.686319 4.193356 2.149858 2.592627 14 H 2.911295 2.638841 3.486558 2.144114 3.223951 15 C 2.552317 2.659887 3.451713 3.256772 2.908722 16 H 2.787586 2.893317 3.823265 2.967369 2.515315 17 H 2.829208 2.510039 3.687171 3.746033 3.722201 18 H 3.492071 3.700139 4.278354 4.173099 3.576730 19 O 2.401501 3.329604 2.760600 2.781953 2.010414 20 O 2.845454 3.713921 3.445480 2.477934 1.231980 21 H 3.067999 4.100196 2.885266 2.479487 2.255555 22 O 2.470524 3.161563 2.482980 1.388840 2.152689 23 O 2.784511 3.718713 2.375589 2.307209 2.600737 11 12 13 14 15 11 C 0.000000 12 H 1.088602 0.000000 13 H 1.088195 1.770741 0.000000 14 H 1.092684 1.767369 1.770948 0.000000 15 C 3.750039 3.168804 4.539668 4.396087 0.000000 16 H 3.134239 2.411992 3.777754 3.918786 1.087416 17 H 4.027037 3.356289 4.941720 4.443648 1.090113 18 H 4.731054 4.119587 5.424073 5.448056 1.089293 19 O 4.025530 4.053544 4.558914 4.801617 2.442092 20 O 3.436195 3.457825 3.691119 4.407425 2.764092 21 H 3.804183 4.487547 3.940683 4.403008 4.674919 22 O 2.334506 3.275831 2.546585 2.667085 4.555908 23 O 3.618843 4.420491 3.876175 3.990514 4.846594 16 17 18 19 20 16 H 0.000000 17 H 1.769413 0.000000 18 H 1.761519 1.770752 0.000000 19 O 2.765338 3.373101 2.667019 0.000000 20 O 2.516635 3.786504 3.057369 1.388829 0.000000 21 H 4.616966 5.446295 5.219887 2.703270 2.596021 22 O 4.315567 5.066614 5.406909 3.501462 3.212854 23 O 4.847728 5.459126 5.529781 3.149989 3.226662 21 22 23 21 H 0.000000 22 O 1.885061 0.000000 23 O 0.968103 1.418149 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347693 0.809897 -0.995419 2 1 0 2.561796 0.311411 -1.940488 3 1 0 1.954237 1.803069 -1.208456 4 1 0 3.277687 0.912154 -0.437827 5 6 0 1.337968 -0.000834 -0.202605 6 6 0 0.029881 -0.180940 -1.013722 7 1 0 0.170943 -0.999549 -1.722682 8 1 0 -0.156764 0.733553 -1.571580 9 6 0 -1.186527 -0.467406 -0.151064 10 1 0 -0.659740 -0.256054 1.024991 11 6 0 -1.760919 -1.856468 -0.172234 12 1 0 -0.977435 -2.579175 0.048905 13 1 0 -2.555791 -1.962964 0.563297 14 1 0 -2.167771 -2.084744 -1.160323 15 6 0 1.928460 -1.330905 0.246160 16 1 0 1.213408 -1.921465 0.813973 17 1 0 2.240068 -1.904299 -0.627033 18 1 0 2.798732 -1.156183 0.877554 19 8 0 1.025398 0.835397 0.921016 20 8 0 0.198519 0.156543 1.806610 21 1 0 -1.484211 1.824815 0.746132 22 8 0 -2.244272 0.425651 -0.262879 23 8 0 -1.778956 1.762329 -0.173892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8105311 1.0210225 0.9091643 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3098557877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.2934350475 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.148437062 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12388889D+03 **** Warning!!: The largest beta MO coefficient is 0.12408652D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.89D+01 3.56D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D+01 4.21D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.89D-01 9.02D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.88D-03 1.36D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-04 1.56D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.25D-06 1.03D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.64D-08 9.39D-06. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.66D-10 8.87D-07. 10 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.54D-12 9.00D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.06D-14 1.21D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.78D-15 4.17D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 3.06D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 556 with 72 vectors. Isotropic polarizability for W= 0.000000 100.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34087 -19.32013 -19.31946 -19.30717 -10.36856 Alpha occ. eigenvalues -- -10.36318 -10.30204 -10.29932 -10.28644 -10.28372 Alpha occ. eigenvalues -- -1.26251 -1.24403 -1.04176 -0.99953 -0.91043 Alpha occ. eigenvalues -- -0.86247 -0.81453 -0.80297 -0.71815 -0.68934 Alpha occ. eigenvalues -- -0.64382 -0.60458 -0.59168 -0.57173 -0.56046 Alpha occ. eigenvalues -- -0.55613 -0.53107 -0.52514 -0.50506 -0.49712 Alpha occ. eigenvalues -- -0.49157 -0.47925 -0.47255 -0.45686 -0.45153 Alpha occ. eigenvalues -- -0.44489 -0.42753 -0.40938 -0.38252 -0.34754 Alpha occ. eigenvalues -- -0.29716 Alpha virt. eigenvalues -- 0.02645 0.03256 0.03782 0.04072 0.05072 Alpha virt. eigenvalues -- 0.05354 0.05620 0.05791 0.06329 0.07624 Alpha virt. eigenvalues -- 0.07728 0.07919 0.08689 0.09173 0.09958 Alpha virt. eigenvalues -- 0.10764 0.11205 0.11550 0.11766 0.12188 Alpha virt. eigenvalues -- 0.12452 0.12686 0.13330 0.13860 0.14007 Alpha virt. eigenvalues -- 0.14220 0.14318 0.14810 0.15056 0.15775 Alpha virt. eigenvalues -- 0.16203 0.16843 0.17035 0.17315 0.18087 Alpha virt. eigenvalues -- 0.18889 0.19023 0.19485 0.20209 0.20720 Alpha virt. eigenvalues -- 0.21541 0.22036 0.22482 0.22605 0.23441 Alpha virt. eigenvalues -- 0.23623 0.23743 0.24764 0.25022 0.25342 Alpha virt. eigenvalues -- 0.25779 0.26274 0.26822 0.27019 0.27665 Alpha virt. eigenvalues -- 0.28058 0.28384 0.28973 0.29453 0.29631 Alpha virt. eigenvalues -- 0.30459 0.30656 0.31068 0.31770 0.32216 Alpha virt. eigenvalues -- 0.32519 0.32971 0.33385 0.34198 0.34494 Alpha virt. eigenvalues -- 0.35267 0.35512 0.35984 0.36675 0.37023 Alpha virt. eigenvalues -- 0.37457 0.37565 0.38193 0.38706 0.39162 Alpha virt. eigenvalues -- 0.39692 0.39750 0.39998 0.40444 0.40821 Alpha virt. eigenvalues -- 0.41053 0.41742 0.42554 0.42622 0.43039 Alpha virt. eigenvalues -- 0.43321 0.43657 0.43906 0.44890 0.45646 Alpha virt. eigenvalues -- 0.46150 0.46400 0.46731 0.46902 0.47112 Alpha virt. eigenvalues -- 0.47841 0.48482 0.48553 0.48915 0.49591 Alpha virt. eigenvalues -- 0.49737 0.50760 0.50846 0.51632 0.51991 Alpha virt. eigenvalues -- 0.52386 0.52939 0.53496 0.53874 0.54004 Alpha virt. eigenvalues -- 0.54240 0.54814 0.55459 0.56319 0.56333 Alpha virt. eigenvalues -- 0.56921 0.57379 0.58086 0.58178 0.59147 Alpha virt. eigenvalues -- 0.60084 0.60721 0.61349 0.61647 0.62055 Alpha virt. eigenvalues -- 0.62849 0.63274 0.63520 0.63673 0.64357 Alpha virt. eigenvalues -- 0.64540 0.65300 0.66356 0.66546 0.67517 Alpha virt. eigenvalues -- 0.68023 0.69318 0.69810 0.70863 0.71142 Alpha virt. eigenvalues -- 0.72094 0.72819 0.73800 0.74590 0.75712 Alpha virt. eigenvalues -- 0.76123 0.76687 0.77674 0.77832 0.78589 Alpha virt. eigenvalues -- 0.78942 0.79689 0.80081 0.80490 0.80826 Alpha virt. eigenvalues -- 0.81596 0.81862 0.82308 0.82867 0.84055 Alpha virt. eigenvalues -- 0.84573 0.84983 0.85620 0.86146 0.86875 Alpha virt. eigenvalues -- 0.88250 0.88688 0.88953 0.89455 0.89618 Alpha virt. eigenvalues -- 0.90235 0.90457 0.91382 0.91677 0.92184 Alpha virt. eigenvalues -- 0.92751 0.93401 0.93441 0.93829 0.94783 Alpha virt. eigenvalues -- 0.95785 0.96038 0.96093 0.97383 0.97913 Alpha virt. eigenvalues -- 0.98144 0.98655 0.99348 1.00136 1.00407 Alpha virt. eigenvalues -- 1.00782 1.01790 1.02293 1.03111 1.03513 Alpha virt. eigenvalues -- 1.04031 1.04177 1.05322 1.05913 1.06717 Alpha virt. eigenvalues -- 1.07137 1.07343 1.08204 1.09475 1.09762 Alpha virt. eigenvalues -- 1.10516 1.10724 1.11148 1.11770 1.12107 Alpha virt. eigenvalues -- 1.12885 1.13316 1.14109 1.14585 1.15673 Alpha virt. eigenvalues -- 1.16429 1.16832 1.17238 1.17670 1.18765 Alpha virt. eigenvalues -- 1.18977 1.19520 1.20571 1.20892 1.21435 Alpha virt. eigenvalues -- 1.22382 1.23482 1.24240 1.24628 1.25751 Alpha virt. eigenvalues -- 1.25978 1.27020 1.27779 1.28889 1.30004 Alpha virt. eigenvalues -- 1.30656 1.31225 1.31518 1.31882 1.33394 Alpha virt. eigenvalues -- 1.34095 1.34560 1.35583 1.35807 1.36740 Alpha virt. eigenvalues -- 1.37895 1.38282 1.38616 1.39492 1.40605 Alpha virt. eigenvalues -- 1.40861 1.41691 1.42050 1.42254 1.42738 Alpha virt. eigenvalues -- 1.44636 1.45604 1.46658 1.47041 1.47571 Alpha virt. eigenvalues -- 1.48059 1.48427 1.48868 1.49687 1.50610 Alpha virt. eigenvalues -- 1.51473 1.51570 1.52536 1.53336 1.53926 Alpha virt. eigenvalues -- 1.54244 1.55138 1.56058 1.56604 1.57061 Alpha virt. eigenvalues -- 1.57666 1.58083 1.58946 1.59689 1.60379 Alpha virt. eigenvalues -- 1.60877 1.61443 1.61681 1.61885 1.62963 Alpha virt. eigenvalues -- 1.63471 1.64353 1.64813 1.65397 1.65779 Alpha virt. eigenvalues -- 1.66461 1.66947 1.68054 1.68151 1.68736 Alpha virt. eigenvalues -- 1.69468 1.69705 1.70286 1.71418 1.71520 Alpha virt. eigenvalues -- 1.73418 1.74312 1.75381 1.75693 1.77425 Alpha virt. eigenvalues -- 1.77796 1.78193 1.78623 1.79287 1.79936 Alpha virt. eigenvalues -- 1.80927 1.81297 1.81896 1.82454 1.83082 Alpha virt. eigenvalues -- 1.84457 1.84627 1.85438 1.86068 1.87190 Alpha virt. eigenvalues -- 1.88063 1.88883 1.89804 1.90145 1.91700 Alpha virt. eigenvalues -- 1.92741 1.94065 1.94659 1.95025 1.96411 Alpha virt. eigenvalues -- 1.97207 1.97752 1.98817 1.99861 2.00733 Alpha virt. eigenvalues -- 2.01143 2.01921 2.02360 2.03561 2.04043 Alpha virt. eigenvalues -- 2.04496 2.06019 2.07438 2.07580 2.08419 Alpha virt. eigenvalues -- 2.09122 2.09896 2.10317 2.11844 2.12599 Alpha virt. eigenvalues -- 2.13252 2.14815 2.15630 2.16256 2.17258 Alpha virt. eigenvalues -- 2.18207 2.19434 2.20181 2.21419 2.21885 Alpha virt. eigenvalues -- 2.22347 2.23379 2.24496 2.24930 2.26450 Alpha virt. eigenvalues -- 2.27280 2.28230 2.29086 2.30910 2.32587 Alpha virt. eigenvalues -- 2.33509 2.33622 2.34725 2.36090 2.36733 Alpha virt. eigenvalues -- 2.37695 2.39031 2.40097 2.41041 2.42373 Alpha virt. eigenvalues -- 2.43876 2.44806 2.46272 2.46812 2.48051 Alpha virt. eigenvalues -- 2.49523 2.51192 2.52961 2.53983 2.56035 Alpha virt. eigenvalues -- 2.58658 2.60978 2.61788 2.62274 2.63920 Alpha virt. eigenvalues -- 2.64492 2.66208 2.67643 2.68309 2.69432 Alpha virt. eigenvalues -- 2.71098 2.72674 2.73833 2.74994 2.76674 Alpha virt. eigenvalues -- 2.79864 2.82312 2.82739 2.83660 2.84929 Alpha virt. eigenvalues -- 2.85327 2.87679 2.88829 2.92148 2.93534 Alpha virt. eigenvalues -- 2.94377 2.95915 2.99347 3.00589 3.01476 Alpha virt. eigenvalues -- 3.02596 3.04802 3.05662 3.07867 3.10216 Alpha virt. eigenvalues -- 3.10533 3.13486 3.14451 3.16966 3.19306 Alpha virt. eigenvalues -- 3.19528 3.21607 3.24544 3.25817 3.26003 Alpha virt. eigenvalues -- 3.27191 3.29906 3.30759 3.31428 3.33506 Alpha virt. eigenvalues -- 3.34935 3.35639 3.36120 3.37039 3.39596 Alpha virt. eigenvalues -- 3.40902 3.41662 3.43464 3.44483 3.45251 Alpha virt. eigenvalues -- 3.45959 3.48328 3.49200 3.49942 3.51494 Alpha virt. eigenvalues -- 3.53517 3.53774 3.54460 3.55697 3.56824 Alpha virt. eigenvalues -- 3.57778 3.58782 3.59152 3.60693 3.61181 Alpha virt. eigenvalues -- 3.62516 3.62958 3.63554 3.65331 3.66726 Alpha virt. eigenvalues -- 3.66964 3.67710 3.69018 3.69830 3.71065 Alpha virt. eigenvalues -- 3.72271 3.72733 3.73374 3.75080 3.76611 Alpha virt. eigenvalues -- 3.77411 3.78208 3.78696 3.80064 3.81045 Alpha virt. eigenvalues -- 3.82326 3.82988 3.84239 3.85879 3.87031 Alpha virt. eigenvalues -- 3.88363 3.88750 3.90484 3.91729 3.93130 Alpha virt. eigenvalues -- 3.93535 3.94848 3.95478 3.96549 3.97700 Alpha virt. eigenvalues -- 3.98858 3.99356 4.00978 4.02829 4.03037 Alpha virt. eigenvalues -- 4.04741 4.06057 4.06764 4.07910 4.08778 Alpha virt. eigenvalues -- 4.09547 4.10731 4.11912 4.14427 4.15906 Alpha virt. eigenvalues -- 4.16284 4.17674 4.18694 4.19383 4.19679 Alpha virt. eigenvalues -- 4.21865 4.23026 4.24394 4.26534 4.27564 Alpha virt. eigenvalues -- 4.28173 4.29182 4.31480 4.32186 4.32730 Alpha virt. eigenvalues -- 4.34896 4.36351 4.36963 4.38285 4.40191 Alpha virt. eigenvalues -- 4.42168 4.42978 4.44986 4.45263 4.46937 Alpha virt. eigenvalues -- 4.48667 4.49400 4.50290 4.51373 4.54084 Alpha virt. eigenvalues -- 4.54779 4.56552 4.58115 4.59593 4.59994 Alpha virt. eigenvalues -- 4.60196 4.61952 4.63533 4.64801 4.65294 Alpha virt. eigenvalues -- 4.65904 4.68849 4.69852 4.70508 4.71065 Alpha virt. eigenvalues -- 4.71556 4.72189 4.73182 4.75547 4.77298 Alpha virt. eigenvalues -- 4.78698 4.80177 4.81957 4.83712 4.85229 Alpha virt. eigenvalues -- 4.85776 4.88093 4.89605 4.92896 4.93546 Alpha virt. eigenvalues -- 4.94974 4.95580 4.95813 4.96584 4.99821 Alpha virt. eigenvalues -- 5.00068 5.01499 5.03558 5.05440 5.06491 Alpha virt. eigenvalues -- 5.07897 5.08875 5.09735 5.11331 5.12413 Alpha virt. eigenvalues -- 5.13612 5.14692 5.15542 5.17746 5.18156 Alpha virt. eigenvalues -- 5.19956 5.21249 5.22314 5.24451 5.25596 Alpha virt. eigenvalues -- 5.26056 5.27086 5.28488 5.29706 5.32886 Alpha virt. eigenvalues -- 5.35180 5.36491 5.38009 5.38467 5.39253 Alpha virt. eigenvalues -- 5.40373 5.43798 5.44708 5.46969 5.47992 Alpha virt. eigenvalues -- 5.49441 5.51342 5.52199 5.54674 5.56778 Alpha virt. eigenvalues -- 5.58267 5.60366 5.64753 5.67408 5.71049 Alpha virt. eigenvalues -- 5.74080 5.75187 5.79532 5.81399 5.83794 Alpha virt. eigenvalues -- 5.85086 5.86273 5.88297 5.90420 5.92180 Alpha virt. eigenvalues -- 5.94373 5.97565 5.98993 6.01233 6.06433 Alpha virt. eigenvalues -- 6.08006 6.08242 6.10362 6.15900 6.19494 Alpha virt. eigenvalues -- 6.20008 6.27177 6.33268 6.35910 6.37198 Alpha virt. eigenvalues -- 6.40456 6.43615 6.49548 6.52393 6.55175 Alpha virt. eigenvalues -- 6.57844 6.59108 6.59872 6.61109 6.62163 Alpha virt. eigenvalues -- 6.64622 6.66886 6.68406 6.70671 6.72667 Alpha virt. eigenvalues -- 6.74435 6.76772 6.79451 6.80583 6.82191 Alpha virt. eigenvalues -- 6.86279 6.89180 6.94251 6.97400 6.99462 Alpha virt. eigenvalues -- 7.02996 7.04050 7.04409 7.04600 7.07567 Alpha virt. eigenvalues -- 7.09667 7.12056 7.15378 7.17962 7.19158 Alpha virt. eigenvalues -- 7.21189 7.29374 7.30601 7.37606 7.43930 Alpha virt. eigenvalues -- 7.45705 7.48650 7.58976 7.61471 7.69466 Alpha virt. eigenvalues -- 7.71234 7.85403 7.85719 8.06500 8.08417 Alpha virt. eigenvalues -- 8.23654 8.45098 8.53516 14.59376 15.47049 Alpha virt. eigenvalues -- 15.80725 16.10463 17.65991 17.83979 18.15987 Alpha virt. eigenvalues -- 18.67472 19.31645 19.95071 Beta occ. eigenvalues -- -19.33825 -19.31999 -19.31742 -19.29591 -10.36292 Beta occ. eigenvalues -- -10.36208 -10.30170 -10.29945 -10.28648 -10.28370 Beta occ. eigenvalues -- -1.25786 -1.23083 -1.03683 -0.98331 -0.90198 Beta occ. eigenvalues -- -0.85648 -0.81267 -0.80250 -0.70637 -0.67987 Beta occ. eigenvalues -- -0.63490 -0.59357 -0.58741 -0.56699 -0.55583 Beta occ. eigenvalues -- -0.55185 -0.52360 -0.51294 -0.49903 -0.49403 Beta occ. eigenvalues -- -0.48759 -0.47094 -0.46788 -0.45455 -0.43842 Beta occ. eigenvalues -- -0.43061 -0.42458 -0.39807 -0.37081 -0.32843 Beta virt. eigenvalues -- -0.04257 0.02839 0.03345 0.04024 0.04144 Beta virt. eigenvalues -- 0.05192 0.05578 0.05675 0.05923 0.06539 Beta virt. eigenvalues -- 0.07691 0.07893 0.08074 0.08839 0.09354 Beta virt. eigenvalues -- 0.10141 0.10847 0.11375 0.11689 0.11962 Beta virt. eigenvalues -- 0.12256 0.12542 0.12886 0.13590 0.14056 Beta virt. eigenvalues -- 0.14156 0.14367 0.14496 0.14896 0.15155 Beta virt. eigenvalues -- 0.16085 0.16328 0.16911 0.17155 0.17443 Beta virt. eigenvalues -- 0.18186 0.19025 0.19317 0.19732 0.20374 Beta virt. eigenvalues -- 0.21011 0.21741 0.22278 0.22672 0.22842 Beta virt. eigenvalues -- 0.23565 0.23835 0.23944 0.24899 0.25105 Beta virt. eigenvalues -- 0.25528 0.25928 0.26469 0.26948 0.27182 Beta virt. eigenvalues -- 0.27940 0.28163 0.28498 0.29142 0.29586 Beta virt. eigenvalues -- 0.29777 0.30586 0.30940 0.31264 0.31899 Beta virt. eigenvalues -- 0.32373 0.32709 0.33127 0.33502 0.34286 Beta virt. eigenvalues -- 0.34582 0.35448 0.35809 0.36165 0.36802 Beta virt. eigenvalues -- 0.37138 0.37604 0.37703 0.38372 0.38805 Beta virt. eigenvalues -- 0.39319 0.39791 0.39849 0.40234 0.40616 Beta virt. eigenvalues -- 0.41110 0.41229 0.41949 0.42644 0.42875 Beta virt. eigenvalues -- 0.43125 0.43523 0.43772 0.44084 0.45079 Beta virt. eigenvalues -- 0.45771 0.46388 0.46486 0.46807 0.47006 Beta virt. eigenvalues -- 0.47441 0.47934 0.48561 0.48806 0.49024 Beta virt. eigenvalues -- 0.49676 0.49930 0.50848 0.50984 0.51778 Beta virt. eigenvalues -- 0.52133 0.52659 0.53082 0.53636 0.53962 Beta virt. eigenvalues -- 0.54197 0.54315 0.55102 0.55538 0.56390 Beta virt. eigenvalues -- 0.56471 0.57173 0.57458 0.58153 0.58254 Beta virt. eigenvalues -- 0.59319 0.60188 0.60853 0.61423 0.61817 Beta virt. eigenvalues -- 0.62183 0.62924 0.63363 0.63619 0.63759 Beta virt. eigenvalues -- 0.64475 0.64754 0.65364 0.66535 0.66685 Beta virt. eigenvalues -- 0.67610 0.68175 0.69396 0.69871 0.70957 Beta virt. eigenvalues -- 0.71219 0.72176 0.72874 0.73877 0.74663 Beta virt. eigenvalues -- 0.75797 0.76211 0.76763 0.77764 0.77906 Beta virt. eigenvalues -- 0.78660 0.79054 0.79797 0.80156 0.80596 Beta virt. eigenvalues -- 0.80940 0.81749 0.81971 0.82401 0.82962 Beta virt. eigenvalues -- 0.84102 0.84641 0.85071 0.85695 0.86222 Beta virt. eigenvalues -- 0.86962 0.88376 0.88775 0.89020 0.89523 Beta virt. eigenvalues -- 0.89686 0.90313 0.90544 0.91475 0.91743 Beta virt. eigenvalues -- 0.92223 0.92802 0.93568 0.93589 0.93974 Beta virt. eigenvalues -- 0.94907 0.95879 0.96174 0.96199 0.97505 Beta virt. eigenvalues -- 0.97974 0.98263 0.98793 0.99395 1.00204 Beta virt. eigenvalues -- 1.00552 1.00841 1.01876 1.02440 1.03183 Beta virt. eigenvalues -- 1.03576 1.04122 1.04449 1.05455 1.06032 Beta virt. eigenvalues -- 1.06819 1.07198 1.07404 1.08313 1.09521 Beta virt. eigenvalues -- 1.09852 1.10604 1.10869 1.11185 1.11839 Beta virt. eigenvalues -- 1.12265 1.12946 1.13384 1.14175 1.14649 Beta virt. eigenvalues -- 1.15748 1.16553 1.16881 1.17285 1.17815 Beta virt. eigenvalues -- 1.18833 1.19033 1.19639 1.20600 1.21013 Beta virt. eigenvalues -- 1.21500 1.22426 1.23542 1.24275 1.24686 Beta virt. eigenvalues -- 1.25792 1.26050 1.27123 1.27837 1.29015 Beta virt. eigenvalues -- 1.30068 1.30747 1.31259 1.31592 1.31981 Beta virt. eigenvalues -- 1.33427 1.34200 1.34694 1.35669 1.35852 Beta virt. eigenvalues -- 1.36796 1.37935 1.38483 1.38676 1.39615 Beta virt. eigenvalues -- 1.40718 1.40981 1.41789 1.42213 1.42304 Beta virt. eigenvalues -- 1.42786 1.44746 1.45695 1.46774 1.47131 Beta virt. eigenvalues -- 1.47729 1.48180 1.48474 1.48964 1.49833 Beta virt. eigenvalues -- 1.50693 1.51570 1.51716 1.52664 1.53418 Beta virt. eigenvalues -- 1.54032 1.54310 1.55233 1.56184 1.56711 Beta virt. eigenvalues -- 1.57135 1.57741 1.58223 1.59094 1.59792 Beta virt. eigenvalues -- 1.60499 1.60987 1.61513 1.61756 1.61983 Beta virt. eigenvalues -- 1.63127 1.63531 1.64417 1.64977 1.65496 Beta virt. eigenvalues -- 1.65871 1.66616 1.67104 1.68118 1.68233 Beta virt. eigenvalues -- 1.68803 1.69579 1.69893 1.70422 1.71511 Beta virt. eigenvalues -- 1.71671 1.73541 1.74498 1.75497 1.75869 Beta virt. eigenvalues -- 1.77496 1.77930 1.78248 1.78803 1.79388 Beta virt. eigenvalues -- 1.80101 1.81012 1.81450 1.81993 1.82601 Beta virt. eigenvalues -- 1.83198 1.84596 1.84806 1.85615 1.86251 Beta virt. eigenvalues -- 1.87287 1.88268 1.88980 1.89905 1.90267 Beta virt. eigenvalues -- 1.91855 1.92844 1.94205 1.94852 1.95173 Beta virt. eigenvalues -- 1.96519 1.97375 1.97890 1.98888 2.00037 Beta virt. eigenvalues -- 2.00881 2.01401 2.02009 2.02574 2.03715 Beta virt. eigenvalues -- 2.04171 2.04593 2.06116 2.07596 2.07697 Beta virt. eigenvalues -- 2.08555 2.09258 2.10054 2.10431 2.11960 Beta virt. eigenvalues -- 2.12673 2.13322 2.14950 2.15805 2.16355 Beta virt. eigenvalues -- 2.17468 2.18355 2.19615 2.20266 2.21525 Beta virt. eigenvalues -- 2.21990 2.22506 2.23516 2.24626 2.25120 Beta virt. eigenvalues -- 2.26710 2.27509 2.28343 2.29192 2.31102 Beta virt. eigenvalues -- 2.32898 2.33628 2.33854 2.34859 2.36280 Beta virt. eigenvalues -- 2.36917 2.37834 2.39188 2.40331 2.41300 Beta virt. eigenvalues -- 2.42628 2.44136 2.45023 2.46463 2.47021 Beta virt. eigenvalues -- 2.48312 2.49722 2.51389 2.53321 2.54165 Beta virt. eigenvalues -- 2.56285 2.58868 2.61265 2.62218 2.62485 Beta virt. eigenvalues -- 2.64265 2.64900 2.66373 2.67893 2.68531 Beta virt. eigenvalues -- 2.69660 2.71507 2.72892 2.74015 2.75292 Beta virt. eigenvalues -- 2.76927 2.80216 2.82572 2.83064 2.83922 Beta virt. eigenvalues -- 2.85151 2.85562 2.87871 2.89044 2.92348 Beta virt. eigenvalues -- 2.93857 2.94619 2.96357 2.99591 3.01020 Beta virt. eigenvalues -- 3.01682 3.02885 3.05110 3.05927 3.08122 Beta virt. eigenvalues -- 3.10497 3.10687 3.13662 3.14753 3.17185 Beta virt. eigenvalues -- 3.19624 3.19944 3.21916 3.24800 3.25957 Beta virt. eigenvalues -- 3.26316 3.27422 3.30133 3.30939 3.31720 Beta virt. eigenvalues -- 3.33816 3.35198 3.35940 3.36315 3.37174 Beta virt. eigenvalues -- 3.39901 3.41124 3.41890 3.44024 3.44542 Beta virt. eigenvalues -- 3.45390 3.46263 3.48534 3.49360 3.50068 Beta virt. eigenvalues -- 3.51674 3.53647 3.53923 3.54818 3.55885 Beta virt. eigenvalues -- 3.56968 3.57990 3.58949 3.59403 3.60824 Beta virt. eigenvalues -- 3.61495 3.62672 3.63127 3.63761 3.65456 Beta virt. eigenvalues -- 3.67065 3.67351 3.67932 3.69293 3.69962 Beta virt. eigenvalues -- 3.71300 3.72466 3.72964 3.73598 3.75485 Beta virt. eigenvalues -- 3.76739 3.77553 3.78458 3.79031 3.80211 Beta virt. eigenvalues -- 3.81190 3.82465 3.83150 3.84407 3.86147 Beta virt. eigenvalues -- 3.87230 3.88570 3.89024 3.90704 3.91954 Beta virt. eigenvalues -- 3.93381 3.93669 3.95057 3.95609 3.96820 Beta virt. eigenvalues -- 3.98156 3.98994 3.99750 4.01117 4.03049 Beta virt. eigenvalues -- 4.03310 4.05011 4.06290 4.06885 4.08548 Beta virt. eigenvalues -- 4.09175 4.09798 4.10986 4.12106 4.14730 Beta virt. eigenvalues -- 4.16284 4.16520 4.17857 4.18885 4.19585 Beta virt. eigenvalues -- 4.19893 4.22098 4.23184 4.24611 4.26658 Beta virt. eigenvalues -- 4.27771 4.28466 4.29369 4.31615 4.32321 Beta virt. eigenvalues -- 4.32965 4.35103 4.36910 4.37226 4.38600 Beta virt. eigenvalues -- 4.40393 4.42305 4.43139 4.45286 4.45484 Beta virt. eigenvalues -- 4.47109 4.49038 4.49573 4.50480 4.51689 Beta virt. eigenvalues -- 4.54259 4.55005 4.56717 4.58331 4.59673 Beta virt. eigenvalues -- 4.60148 4.60333 4.62098 4.63693 4.64956 Beta virt. eigenvalues -- 4.65443 4.66034 4.69209 4.70178 4.70733 Beta virt. eigenvalues -- 4.71231 4.71733 4.72304 4.73336 4.75780 Beta virt. eigenvalues -- 4.77463 4.78876 4.80297 4.82210 4.84170 Beta virt. eigenvalues -- 4.85530 4.85910 4.88313 4.89811 4.93053 Beta virt. eigenvalues -- 4.93691 4.95197 4.95780 4.96086 4.96734 Beta virt. eigenvalues -- 5.00088 5.00211 5.01652 5.03742 5.05600 Beta virt. eigenvalues -- 5.06634 5.08181 5.09151 5.09930 5.11529 Beta virt. eigenvalues -- 5.12583 5.13765 5.14841 5.15623 5.17962 Beta virt. eigenvalues -- 5.18607 5.20167 5.21423 5.22521 5.24558 Beta virt. eigenvalues -- 5.25808 5.26208 5.27223 5.28628 5.29866 Beta virt. eigenvalues -- 5.32956 5.35405 5.36687 5.38200 5.38659 Beta virt. eigenvalues -- 5.39433 5.40488 5.43954 5.44933 5.47205 Beta virt. eigenvalues -- 5.48132 5.49643 5.51433 5.52296 5.54778 Beta virt. eigenvalues -- 5.56984 5.58370 5.60443 5.65030 5.67742 Beta virt. eigenvalues -- 5.71486 5.74451 5.75497 5.80007 5.82136 Beta virt. eigenvalues -- 5.84048 5.85273 5.86736 5.88423 5.90603 Beta virt. eigenvalues -- 5.92277 5.94457 5.97703 5.99139 6.01516 Beta virt. eigenvalues -- 6.06486 6.08258 6.08519 6.10594 6.16061 Beta virt. eigenvalues -- 6.19716 6.20333 6.27779 6.33533 6.36287 Beta virt. eigenvalues -- 6.37671 6.40665 6.44941 6.50074 6.52901 Beta virt. eigenvalues -- 6.55361 6.57975 6.59220 6.60058 6.61550 Beta virt. eigenvalues -- 6.62449 6.65245 6.67322 6.69205 6.71448 Beta virt. eigenvalues -- 6.73425 6.75092 6.77259 6.79924 6.80799 Beta virt. eigenvalues -- 6.82937 6.86933 6.90564 6.94632 6.97708 Beta virt. eigenvalues -- 7.00064 7.03325 7.04557 7.04702 7.05142 Beta virt. eigenvalues -- 7.08533 7.10410 7.12922 7.16177 7.18788 Beta virt. eigenvalues -- 7.20348 7.22171 7.31032 7.32143 7.38026 Beta virt. eigenvalues -- 7.45679 7.46449 7.50171 7.60190 7.63331 Beta virt. eigenvalues -- 7.69754 7.71492 7.86102 7.86523 8.07707 Beta virt. eigenvalues -- 8.10922 8.23790 8.45282 8.54053 14.60740 Beta virt. eigenvalues -- 15.47266 15.80932 16.10785 17.66286 17.84153 Beta virt. eigenvalues -- 18.16001 18.67539 19.32053 19.95222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.435946 0.445358 0.476083 0.466585 -1.050841 0.027785 2 H 0.445358 0.402015 0.006686 -0.008699 -0.047198 -0.037910 3 H 0.476083 0.006686 0.381212 0.003439 -0.097211 -0.041427 4 H 0.466585 -0.008699 0.003439 0.385847 -0.081441 0.005894 5 C -1.050841 -0.047198 -0.097211 -0.081441 6.657349 -0.463383 6 C 0.027785 -0.037910 -0.041427 0.005894 -0.463383 7.129282 7 H 0.056951 0.004518 0.005757 0.004946 0.029732 0.024733 8 H -0.139159 -0.041266 -0.031149 -0.003279 -0.067130 0.707527 9 C -0.102515 0.033008 0.002036 -0.004941 0.263129 -0.706211 10 H -0.010470 0.002372 -0.002260 -0.001352 -0.038719 0.007452 11 C 0.021894 0.003471 -0.000714 0.001690 -0.145916 -0.140262 12 H 0.000797 0.000134 -0.000257 0.000293 -0.002543 0.020923 13 H 0.001392 0.000193 0.000123 0.000010 -0.007286 0.006204 14 H 0.001804 0.000904 -0.000155 0.000130 -0.006846 -0.058551 15 C -0.153749 -0.023759 -0.000163 -0.032322 -0.556717 0.091808 16 H 0.038599 -0.002785 0.004423 0.003051 -0.128334 -0.044049 17 H -0.036822 -0.003643 -0.000353 -0.007455 0.053522 0.005393 18 H -0.050233 0.002200 -0.004921 -0.014659 -0.072930 0.013323 19 O 0.069769 -0.006233 0.023839 0.013315 -0.609585 0.109107 20 O -0.000497 0.001136 -0.003217 -0.000831 -0.000687 0.136835 21 H 0.002228 0.000247 -0.000422 0.000351 -0.009469 -0.007452 22 O 0.006221 -0.003079 -0.000364 0.000318 0.001951 0.261645 23 O 0.011770 0.003435 0.002395 0.000508 -0.014534 -0.042884 7 8 9 10 11 12 1 C 0.056951 -0.139159 -0.102515 -0.010470 0.021894 0.000797 2 H 0.004518 -0.041266 0.033008 0.002372 0.003471 0.000134 3 H 0.005757 -0.031149 0.002036 -0.002260 -0.000714 -0.000257 4 H 0.004946 -0.003279 -0.004941 -0.001352 0.001690 0.000293 5 C 0.029732 -0.067130 0.263129 -0.038719 -0.145916 -0.002543 6 C 0.024733 0.707527 -0.706211 0.007452 -0.140262 0.020923 7 H 0.832183 -0.231611 -0.118269 0.025536 0.001876 -0.004843 8 H -0.231611 0.947089 -0.416486 -0.036379 -0.077575 0.013403 9 C -0.118269 -0.416486 7.832755 0.203980 -0.715547 -0.054275 10 H 0.025536 -0.036379 0.203980 0.716753 -0.193517 -0.004783 11 C 0.001876 -0.077575 -0.715547 -0.193517 7.070191 0.314259 12 H -0.004843 0.013403 -0.054275 -0.004783 0.314259 0.445265 13 H -0.005654 -0.003400 -0.098329 -0.057598 0.522284 -0.018113 14 H -0.020232 -0.021909 -0.050084 -0.015664 0.541345 -0.073475 15 C -0.014438 0.095439 -0.164179 -0.035437 -0.014400 0.015137 16 H 0.016520 0.004288 -0.018872 -0.013374 -0.020871 0.003860 17 H -0.035411 0.011665 0.007358 -0.005996 0.001134 0.002041 18 H -0.002723 0.002474 0.007829 0.007602 0.002536 0.001106 19 O -0.012816 0.032973 0.040504 -0.000682 0.002007 0.002562 20 O -0.002681 0.011344 -0.282203 -0.042283 0.006693 -0.000079 21 H 0.003988 -0.004097 0.048666 -0.030937 0.010380 0.000584 22 O 0.018693 0.104073 -0.835873 0.082094 0.000929 0.007356 23 O 0.035367 -0.126626 -0.055111 0.016839 0.008157 0.005290 13 14 15 16 17 18 1 C 0.001392 0.001804 -0.153749 0.038599 -0.036822 -0.050233 2 H 0.000193 0.000904 -0.023759 -0.002785 -0.003643 0.002200 3 H 0.000123 -0.000155 -0.000163 0.004423 -0.000353 -0.004921 4 H 0.000010 0.000130 -0.032322 0.003051 -0.007455 -0.014659 5 C -0.007286 -0.006846 -0.556717 -0.128334 0.053522 -0.072930 6 C 0.006204 -0.058551 0.091808 -0.044049 0.005393 0.013323 7 H -0.005654 -0.020232 -0.014438 0.016520 -0.035411 -0.002723 8 H -0.003400 -0.021909 0.095439 0.004288 0.011665 0.002474 9 C -0.098329 -0.050084 -0.164179 -0.018872 0.007358 0.007829 10 H -0.057598 -0.015664 -0.035437 -0.013374 -0.005996 0.007602 11 C 0.522284 0.541345 -0.014400 -0.020871 0.001134 0.002536 12 H -0.018113 -0.073475 0.015137 0.003860 0.002041 0.001106 13 H 0.405518 0.036832 -0.001770 -0.003399 0.000168 -0.000064 14 H 0.036832 0.471567 -0.007748 -0.006669 -0.000228 0.000373 15 C -0.001770 -0.007748 6.766728 0.429005 0.385262 0.484364 16 H -0.003399 -0.006669 0.429005 0.422988 -0.016344 -0.033392 17 H 0.000168 -0.000228 0.385262 -0.016344 0.383538 0.015150 18 H -0.000064 0.000373 0.484364 -0.033392 0.015150 0.431685 19 O 0.000453 -0.001032 0.162192 0.022599 -0.010123 -0.011859 20 O -0.003783 -0.000946 -0.084455 -0.014130 -0.005156 0.001194 21 H -0.000063 0.000433 -0.000501 0.001067 0.000156 -0.000422 22 O 0.015051 -0.015212 0.011579 0.001033 -0.000380 -0.000409 23 O -0.007133 -0.006855 0.000819 0.000112 -0.000125 0.000031 19 20 21 22 23 1 C 0.069769 -0.000497 0.002228 0.006221 0.011770 2 H -0.006233 0.001136 0.000247 -0.003079 0.003435 3 H 0.023839 -0.003217 -0.000422 -0.000364 0.002395 4 H 0.013315 -0.000831 0.000351 0.000318 0.000508 5 C -0.609585 -0.000687 -0.009469 0.001951 -0.014534 6 C 0.109107 0.136835 -0.007452 0.261645 -0.042884 7 H -0.012816 -0.002681 0.003988 0.018693 0.035367 8 H 0.032973 0.011344 -0.004097 0.104073 -0.126626 9 C 0.040504 -0.282203 0.048666 -0.835873 -0.055111 10 H -0.000682 -0.042283 -0.030937 0.082094 0.016839 11 C 0.002007 0.006693 0.010380 0.000929 0.008157 12 H 0.002562 -0.000079 0.000584 0.007356 0.005290 13 H 0.000453 -0.003783 -0.000063 0.015051 -0.007133 14 H -0.001032 -0.000946 0.000433 -0.015212 -0.006855 15 C 0.162192 -0.084455 -0.000501 0.011579 0.000819 16 H 0.022599 -0.014130 0.001067 0.001033 0.000112 17 H -0.010123 -0.005156 0.000156 -0.000380 -0.000125 18 H -0.011859 0.001194 -0.000422 -0.000409 0.000031 19 O 9.132404 -0.323138 0.001313 0.005236 -0.008365 20 O -0.323138 9.175064 0.003191 0.027963 -0.001602 21 H 0.001313 0.003191 0.544147 0.022297 0.202643 22 O 0.005236 0.027963 0.022297 9.073772 -0.184380 23 O -0.008365 -0.001602 0.202643 -0.184380 8.548146 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001589 -0.001414 0.002109 -0.000910 -0.004059 0.005232 2 H -0.001414 0.000227 0.000275 -0.000084 0.002034 -0.002979 3 H 0.002109 0.000275 0.000362 -0.000040 -0.003123 0.001370 4 H -0.000910 -0.000084 -0.000040 -0.001118 -0.000449 0.001728 5 C -0.004059 0.002034 -0.003123 -0.000449 0.034868 -0.021031 6 C 0.005232 -0.002979 0.001370 0.001728 -0.021031 0.096146 7 H -0.001865 -0.000182 -0.000176 -0.000028 0.001323 -0.003501 8 H -0.002920 0.000456 -0.001024 0.000112 -0.005939 0.001813 9 C -0.002820 0.000172 -0.000482 -0.000354 0.022910 -0.149267 10 H -0.001508 -0.000250 0.000104 -0.000226 0.000774 0.007586 11 C -0.000256 0.000058 0.000123 -0.000112 0.000650 0.007696 12 H 0.000048 -0.000003 0.000041 -0.000039 -0.000402 0.000969 13 H -0.000050 -0.000003 0.000007 -0.000003 0.000996 -0.000619 14 H -0.000005 -0.000007 0.000012 -0.000008 0.000524 0.000937 15 C -0.002237 0.001392 -0.001165 -0.000459 0.011137 0.004846 16 H -0.001289 0.000394 -0.000205 -0.000164 0.001891 -0.007989 17 H 0.000725 -0.000051 -0.000043 0.000240 0.001604 -0.001166 18 H 0.001554 -0.000460 0.000145 0.000383 -0.004998 0.003348 19 O -0.000901 0.000353 -0.000699 0.000574 0.007974 -0.035969 20 O 0.007042 -0.000631 0.001137 0.000386 -0.010818 0.064626 21 H -0.000692 0.000030 -0.000153 -0.000030 0.001950 -0.005577 22 O -0.000738 0.000040 -0.000166 -0.000003 0.003502 -0.000118 23 O 0.001222 0.000002 0.000272 0.000003 -0.004153 0.010347 7 8 9 10 11 12 1 C -0.001865 -0.002920 -0.002820 -0.001508 -0.000256 0.000048 2 H -0.000182 0.000456 0.000172 -0.000250 0.000058 -0.000003 3 H -0.000176 -0.001024 -0.000482 0.000104 0.000123 0.000041 4 H -0.000028 0.000112 -0.000354 -0.000226 -0.000112 -0.000039 5 C 0.001323 -0.005939 0.022910 0.000774 0.000650 -0.000402 6 C -0.003501 0.001813 -0.149267 0.007586 0.007696 0.000969 7 H 0.026422 -0.001914 -0.006239 0.001844 -0.000034 -0.001044 8 H -0.001914 0.001523 0.012136 -0.003429 0.000800 0.000038 9 C -0.006239 0.012136 0.800938 -0.008436 -0.008001 0.002105 10 H 0.001844 -0.003429 -0.008436 -0.072909 0.007279 0.001367 11 C -0.000034 0.000800 -0.008001 0.007279 -0.013282 -0.003742 12 H -0.001044 0.000038 0.002105 0.001367 -0.003742 -0.001588 13 H -0.000345 -0.000195 -0.009740 0.001711 0.001583 0.000018 14 H 0.000114 0.000664 -0.003010 -0.002093 0.004919 0.002773 15 C 0.001934 -0.001796 0.001000 -0.000582 0.000282 -0.000309 16 H 0.001083 -0.000031 0.017616 -0.001893 -0.000656 -0.001037 17 H -0.000233 -0.000047 0.000184 0.000088 0.000500 0.000302 18 H -0.000189 0.000079 -0.003376 0.000200 0.000088 0.000144 19 O 0.001491 0.000425 0.055871 -0.001663 -0.001267 -0.000191 20 O -0.003475 0.003981 -0.176156 -0.046563 0.005246 0.001153 21 H -0.000011 -0.000156 0.016844 -0.001665 -0.001105 -0.000077 22 O 0.002325 -0.001621 -0.052769 0.001519 0.004024 -0.000308 23 O -0.000808 -0.002738 -0.019901 0.005840 0.001876 -0.000138 13 14 15 16 17 18 1 C -0.000050 -0.000005 -0.002237 -0.001289 0.000725 0.001554 2 H -0.000003 -0.000007 0.001392 0.000394 -0.000051 -0.000460 3 H 0.000007 0.000012 -0.001165 -0.000205 -0.000043 0.000145 4 H -0.000003 -0.000008 -0.000459 -0.000164 0.000240 0.000383 5 C 0.000996 0.000524 0.011137 0.001891 0.001604 -0.004998 6 C -0.000619 0.000937 0.004846 -0.007989 -0.001166 0.003348 7 H -0.000345 0.000114 0.001934 0.001083 -0.000233 -0.000189 8 H -0.000195 0.000664 -0.001796 -0.000031 -0.000047 0.000079 9 C -0.009740 -0.003010 0.001000 0.017616 0.000184 -0.003376 10 H 0.001711 -0.002093 -0.000582 -0.001893 0.000088 0.000200 11 C 0.001583 0.004919 0.000282 -0.000656 0.000500 0.000088 12 H 0.000018 0.002773 -0.000309 -0.001037 0.000302 0.000144 13 H 0.004645 0.000181 -0.000339 -0.000552 -0.000025 0.000013 14 H 0.000181 0.001901 0.000201 0.000135 0.000039 -0.000022 15 C -0.000339 0.000201 -0.011168 -0.003080 -0.000941 0.000525 16 H -0.000552 0.000135 -0.003080 0.005589 0.000273 -0.001250 17 H -0.000025 0.000039 -0.000941 0.000273 -0.001543 -0.000236 18 H 0.000013 -0.000022 0.000525 -0.001250 -0.000236 0.002647 19 O -0.000569 -0.000205 -0.010058 0.001232 -0.000403 0.001022 20 O 0.001917 0.000573 0.011594 -0.006067 0.000391 0.001120 21 H -0.000116 0.000021 0.000148 0.000200 0.000021 -0.000022 22 O 0.001325 0.001853 -0.000241 -0.000667 0.000027 0.000063 23 O 0.000330 0.000277 -0.000697 -0.000469 -0.000038 0.000038 19 20 21 22 23 1 C -0.000901 0.007042 -0.000692 -0.000738 0.001222 2 H 0.000353 -0.000631 0.000030 0.000040 0.000002 3 H -0.000699 0.001137 -0.000153 -0.000166 0.000272 4 H 0.000574 0.000386 -0.000030 -0.000003 0.000003 5 C 0.007974 -0.010818 0.001950 0.003502 -0.004153 6 C -0.035969 0.064626 -0.005577 -0.000118 0.010347 7 H 0.001491 -0.003475 -0.000011 0.002325 -0.000808 8 H 0.000425 0.003981 -0.000156 -0.001621 -0.002738 9 C 0.055871 -0.176156 0.016844 -0.052769 -0.019901 10 H -0.001663 -0.046563 -0.001665 0.001519 0.005840 11 C -0.001267 0.005246 -0.001105 0.004024 0.001876 12 H -0.000191 0.001153 -0.000077 -0.000308 -0.000138 13 H -0.000569 0.001917 -0.000116 0.001325 0.000330 14 H -0.000205 0.000573 0.000021 0.001853 0.000277 15 C -0.010058 0.011594 0.000148 -0.000241 -0.000697 16 H 0.001232 -0.006067 0.000200 -0.000667 -0.000469 17 H -0.000403 0.000391 0.000021 0.000027 -0.000038 18 H 0.001022 0.001120 -0.000022 0.000063 0.000038 19 O 0.102867 -0.050483 0.003427 -0.002300 -0.003581 20 O -0.050483 0.605231 -0.006992 0.012418 0.004615 21 H 0.003427 -0.006992 0.004966 -0.000980 -0.003506 22 O -0.002300 0.012418 -0.000980 0.131270 -0.009924 23 O -0.003581 0.004615 -0.003506 -0.009924 0.014723 Mulliken charges and spin densities: 1 2 1 C -1.518898 -0.002141 2 H 0.268896 -0.000628 3 H 0.276620 -0.001317 4 H 0.268603 -0.000600 5 C 2.395085 0.037167 6 C -1.005781 -0.021572 7 H 0.387877 0.016491 8 H 0.269789 0.000216 9 C 1.183628 0.489226 10 H 0.426824 -0.112905 11 C -1.200045 0.006667 12 H 0.325358 0.000080 13 H 0.218365 0.000170 14 H 0.232219 0.009775 15 C -1.352695 -0.000012 16 H 0.354673 0.003065 17 H 0.256651 -0.000332 18 H 0.221744 0.000813 19 O -0.634443 0.066948 20 O -0.597731 0.420246 21 H 0.211669 0.006523 22 O -0.600514 0.088529 23 O -0.387894 -0.006408 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.704779 -0.004687 5 C 2.395085 0.037167 6 C -0.348115 -0.004865 9 C 1.183628 0.489226 11 C -0.424103 0.016691 15 C -0.519627 0.003535 19 O -0.634443 0.066948 20 O -0.170907 0.307341 22 O -0.600514 0.088529 23 O -0.176225 0.000115 APT charges: 1 1 C 0.020287 2 H 0.002482 3 H 0.006886 4 H 0.000362 5 C 0.462980 6 C -0.188217 7 H 0.021991 8 H 0.018828 9 C 0.770033 10 H -0.205238 11 C -0.017526 12 H 0.014960 13 H 0.014990 14 H -0.015936 15 C -0.024356 16 H 0.004602 17 H 0.004178 18 H 0.002206 19 O -0.432450 20 O 0.017299 21 H 0.235117 22 O -0.477138 23 O -0.236341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030018 5 C 0.462980 6 C -0.147398 9 C 0.770033 11 C -0.003512 15 C -0.013370 19 O -0.432450 20 O -0.187939 22 O -0.477138 23 O -0.001224 Electronic spatial extent (au): = 1502.7627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1392 Y= -2.2952 Z= -1.7044 Tot= 3.0775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7035 YY= -59.9914 ZZ= -63.8785 XY= 2.5626 XZ= -4.4152 YZ= 1.2301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5124 YY= 2.1997 ZZ= -1.6874 XY= 2.5626 XZ= -4.4152 YZ= 1.2301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4522 YYY= 9.5399 ZZZ= -2.5509 XYY= -5.0439 XXY= -5.3720 XXZ= 6.7927 XZZ= -6.6634 YZZ= 2.7067 YYZ= 5.5891 XYZ= -5.3355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.1455 YYYY= -516.7906 ZZZZ= -351.4685 XXXY= 12.8225 XXXZ= 1.0192 YYYX= -4.6455 YYYZ= 11.2732 ZZZX= 1.5418 ZZZY= 4.4136 XXYY= -266.7980 XXZZ= -225.3402 YYZZ= -137.4866 XXYZ= 6.6757 YYXZ= -8.6557 ZZXY= -6.9021 N-N= 6.232934350475D+02 E-N=-2.504362101872D+03 KE= 5.340629667036D+02 Exact polarizability: 114.763 5.127 96.130 5.359 1.964 91.342 Approx polarizability: 111.364 6.368 105.668 5.936 3.381 107.802 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00193 -2.16775 -0.77351 -0.72308 2 H(1) -0.00020 -0.90621 -0.32336 -0.30228 3 H(1) -0.00002 -0.09346 -0.03335 -0.03118 4 H(1) -0.00009 -0.38533 -0.13749 -0.12853 5 C(13) -0.00186 -2.08698 -0.74468 -0.69614 6 C(13) 0.02460 27.65157 9.86677 9.22357 7 H(1) 0.01015 45.35334 16.18320 15.12825 8 H(1) 0.00076 3.39191 1.21032 1.13142 9 C(13) 0.08472 95.24375 33.98534 31.76990 10 H(1) -0.01368 -61.15674 -21.82224 -20.39969 11 C(13) -0.00163 -1.82715 -0.65197 -0.60947 12 H(1) 0.00147 6.55284 2.33822 2.18579 13 H(1) 0.00207 9.26655 3.30654 3.09099 14 H(1) 0.01110 49.63739 17.71185 16.55725 15 C(13) -0.00059 -0.66293 -0.23655 -0.22113 16 H(1) -0.00007 -0.33031 -0.11786 -0.11018 17 H(1) -0.00013 -0.58970 -0.21042 -0.19670 18 H(1) 0.00020 0.90586 0.32323 0.30216 19 O(17) 0.01901 -11.52518 -4.11247 -3.84439 20 O(17) 0.04651 -28.19602 -10.06104 -9.40518 21 H(1) 0.00169 7.55036 2.69416 2.51853 22 O(17) 0.01446 -8.76269 -3.12674 -2.92292 23 O(17) 0.02787 -16.89603 -6.02892 -5.63591 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001183 -0.002613 0.001430 2 Atom 0.001368 -0.001951 0.000584 3 Atom 0.000150 -0.000869 0.000719 4 Atom 0.002752 -0.001999 -0.000753 5 Atom 0.008458 -0.020214 0.011756 6 Atom -0.014683 -0.028618 0.043302 7 Atom -0.002977 -0.000441 0.003417 8 Atom -0.004233 -0.000940 0.005173 9 Atom -0.234716 -0.270051 0.504767 10 Atom -0.001746 -0.082244 0.083991 11 Atom -0.003303 0.011187 -0.007884 12 Atom -0.006778 0.012085 -0.005307 13 Atom 0.002225 0.002984 -0.005209 14 Atom -0.002381 0.002799 -0.000417 15 Atom 0.001467 0.002226 -0.003693 16 Atom 0.000355 0.003830 -0.004185 17 Atom 0.001422 -0.000405 -0.001017 18 Atom 0.003899 -0.001153 -0.002746 19 Atom 0.257426 -0.230938 -0.026488 20 Atom 0.469637 -0.875020 0.405383 21 Atom -0.002683 0.008849 -0.006166 22 Atom -0.249119 -0.206481 0.455600 23 Atom -0.008514 0.003988 0.004526 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001165 -0.002492 -0.000465 2 Atom 0.000632 -0.002420 -0.000260 3 Atom 0.002464 -0.002276 -0.002076 4 Atom 0.001223 -0.002425 -0.000355 5 Atom 0.010695 0.017742 0.012326 6 Atom 0.002003 -0.013963 -0.000115 7 Atom -0.001766 -0.005615 0.003690 8 Atom 0.002220 -0.004134 -0.005446 9 Atom 0.043839 0.227014 0.140564 10 Atom 0.054676 0.137204 0.062875 11 Atom 0.013460 0.005750 0.009187 12 Atom -0.000417 0.000636 0.001272 13 Atom 0.009037 -0.001479 -0.002682 14 Atom 0.004382 0.003120 0.004022 15 Atom -0.006718 -0.001422 0.001091 16 Atom -0.006585 0.000245 0.001940 17 Atom -0.002895 -0.001420 0.001646 18 Atom -0.003469 -0.000626 0.000793 19 Atom 0.002631 0.313507 0.047237 20 Atom 0.346810 1.402665 0.329912 21 Atom -0.005522 0.002964 0.002133 22 Atom -0.010510 0.106097 -0.177571 23 Atom -0.026756 -0.005518 0.033026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.397 -0.142 -0.132 -0.3127 0.9467 -0.0773 1 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.6510 0.2729 0.7083 Bcc 0.0040 0.537 0.192 0.179 -0.6917 -0.1711 0.7016 Baa -0.0021 -1.120 -0.400 -0.374 -0.2913 0.9412 -0.1715 2 H(1) Bbb -0.0014 -0.750 -0.267 -0.250 0.5817 0.3165 0.7493 Bcc 0.0035 1.870 0.667 0.624 0.7594 0.1185 -0.6397 Baa -0.0029 -1.543 -0.551 -0.515 -0.5807 0.8081 0.0985 3 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 0.5521 0.3020 0.7771 Bcc 0.0046 2.453 0.875 0.818 -0.5982 -0.5057 0.6216 Baa -0.0024 -1.275 -0.455 -0.425 -0.3795 0.8439 -0.3793 4 H(1) Bbb -0.0019 -0.988 -0.353 -0.330 0.2963 0.4992 0.8142 Bcc 0.0042 2.263 0.808 0.755 0.8765 0.1967 -0.4395 Baa -0.0252 -3.386 -1.208 -1.129 -0.1815 0.9558 -0.2314 5 C(13) Bbb -0.0077 -1.034 -0.369 -0.345 0.7451 -0.0199 -0.6667 Bcc 0.0329 4.419 1.577 1.474 0.6418 0.2935 0.7085 Baa -0.0290 -3.886 -1.387 -1.296 -0.1686 0.9852 -0.0310 6 C(13) Bbb -0.0175 -2.353 -0.840 -0.785 0.9602 0.1712 0.2207 Bcc 0.0465 6.239 2.226 2.081 -0.2227 -0.0074 0.9748 Baa -0.0063 -3.343 -1.193 -1.115 0.8507 -0.0719 0.5208 7 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.2725 0.9075 -0.3197 Bcc 0.0085 4.555 1.625 1.519 -0.4496 0.4139 0.7916 Baa -0.0058 -3.097 -1.105 -1.033 0.9448 -0.0740 0.3192 8 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 -0.0913 0.8762 0.4732 Bcc 0.0099 5.291 1.888 1.765 -0.3146 -0.4762 0.8211 Baa -0.3013 -40.435 -14.428 -13.488 0.8376 -0.5269 -0.1440 9 C(13) Bbb -0.2926 -39.270 -14.013 -13.099 0.4756 0.8332 -0.2823 Bcc 0.5940 79.705 28.441 26.587 0.2687 0.1679 0.9485 Baa -0.1110 -59.250 -21.142 -19.764 -0.6210 0.7600 0.1919 10 H(1) Bbb -0.0975 -52.044 -18.571 -17.360 -0.5333 -0.5891 0.6071 Bcc 0.2086 111.295 39.713 37.124 0.5744 0.2747 0.7711 Baa -0.0118 -1.581 -0.564 -0.527 -0.5242 -0.0332 0.8510 11 C(13) Bbb -0.0112 -1.509 -0.538 -0.503 0.6994 -0.5868 0.4079 Bcc 0.0230 3.090 1.103 1.031 0.4858 0.8090 0.3308 Baa -0.0071 -3.762 -1.343 -1.255 0.9277 0.0448 -0.3707 12 H(1) Bbb -0.0051 -2.739 -0.977 -0.914 0.3729 -0.0594 0.9260 Bcc 0.0122 6.501 2.320 2.169 -0.0195 0.9972 0.0718 Baa -0.0069 -3.700 -1.320 -1.234 -0.5507 0.6450 0.5299 13 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 0.4882 -0.2661 0.8312 Bcc 0.0122 6.485 2.314 2.163 0.6771 0.7164 -0.1683 Baa -0.0051 -2.727 -0.973 -0.909 0.8909 -0.3411 -0.3001 14 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 0.0488 -0.5849 0.8097 Bcc 0.0082 4.399 1.570 1.467 0.4516 0.7359 0.5044 Baa -0.0050 -0.666 -0.237 -0.222 0.7242 0.6369 0.2643 15 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 -0.1004 -0.2817 0.9542 Bcc 0.0088 1.184 0.423 0.395 -0.6822 0.7176 0.1401 Baa -0.0059 -3.152 -1.125 -1.052 -0.5608 -0.5092 0.6528 16 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 0.5720 0.3316 0.7502 Bcc 0.0090 4.829 1.723 1.611 -0.5985 0.7942 0.1053 Baa -0.0028 -1.472 -0.525 -0.491 0.4137 0.8055 -0.4243 17 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.5379 0.1598 0.8277 Bcc 0.0044 2.337 0.834 0.780 0.7345 -0.5706 -0.3672 Baa -0.0033 -1.762 -0.629 -0.588 0.2731 0.6884 -0.6720 18 H(1) Bbb -0.0025 -1.313 -0.468 -0.438 0.3801 0.5645 0.7327 Bcc 0.0058 3.075 1.097 1.026 0.8837 -0.4556 -0.1075 Baa -0.2686 19.439 6.936 6.484 0.3515 0.7220 -0.5959 19 O(17) Bbb -0.1921 13.900 4.960 4.636 -0.4164 0.6907 0.5912 Bcc 0.4607 -33.339 -11.896 -11.121 0.8385 0.0403 0.5434 Baa -0.9689 70.110 25.017 23.386 0.6736 -0.4625 -0.5765 20 O(17) Bbb -0.9535 68.996 24.620 23.015 0.2213 0.8704 -0.4397 Bcc 1.9224 -139.106 -49.636 -46.401 0.7052 0.1686 0.6887 Baa -0.0092 -4.886 -1.743 -1.630 -0.5812 -0.2692 0.7679 21 H(1) Bbb -0.0020 -1.044 -0.372 -0.348 0.7292 0.2466 0.6384 Bcc 0.0111 5.930 2.116 1.978 -0.3612 0.9310 0.0529 Baa -0.2741 19.836 7.078 6.617 0.8217 -0.5147 -0.2447 22 O(17) Bbb -0.2407 17.413 6.214 5.808 0.5532 0.8235 0.1257 Bcc 0.5148 -37.249 -13.292 -12.425 0.1368 -0.2387 0.9614 Baa -0.0386 2.792 0.996 0.931 0.5378 0.7011 -0.4682 23 O(17) Bbb -0.0085 0.618 0.220 0.206 0.7445 -0.1343 0.6540 Bcc 0.0471 -3.410 -1.217 -1.137 -0.3957 0.7003 0.5942 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1734.0722 -0.0010 -0.0009 -0.0004 6.8540 9.1746 Low frequencies --- 11.5041 70.4981 93.6240 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.3563696 26.3990096 10.1254930 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 -- -1734.0721 70.4780 93.5542 Red. masses -- 1.1353 3.7442 4.8684 Frc consts -- 2.0114 0.0110 0.0251 IR Inten -- 1033.9653 0.9481 4.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 0.16 0.00 0.02 0.03 0.05 2 1 0.00 0.00 0.00 -0.12 0.22 -0.03 -0.03 0.11 0.00 3 1 0.00 0.00 0.00 -0.26 0.12 0.06 0.04 0.06 0.16 4 1 0.00 0.00 0.00 -0.12 0.24 -0.03 0.04 -0.05 0.03 5 6 0.00 0.01 0.01 -0.02 0.02 0.01 0.02 -0.01 0.02 6 6 0.00 0.00 0.01 -0.01 -0.14 0.02 -0.01 0.11 0.04 7 1 -0.02 -0.01 0.01 0.02 -0.25 0.16 -0.07 0.16 -0.03 8 1 0.00 0.00 0.01 -0.03 -0.24 -0.13 0.02 0.16 0.12 9 6 -0.03 -0.01 -0.06 -0.03 -0.03 0.03 -0.01 0.10 0.05 10 1 0.63 0.31 0.71 -0.03 -0.08 0.03 -0.03 0.14 0.05 11 6 0.00 0.00 0.01 -0.15 0.02 0.07 0.10 0.05 0.18 12 1 0.00 0.00 0.00 -0.22 -0.03 0.16 0.15 0.14 0.28 13 1 0.00 0.00 0.00 -0.20 0.12 0.03 0.09 0.07 0.18 14 1 0.00 0.00 0.00 -0.11 0.00 0.06 0.14 -0.09 0.20 15 6 0.00 0.00 0.00 0.14 0.08 -0.03 0.01 -0.07 -0.14 16 1 0.00 0.00 0.00 0.18 -0.05 -0.11 0.05 -0.07 -0.08 17 1 0.00 0.00 0.00 0.27 0.17 -0.05 -0.13 -0.04 -0.21 18 1 0.00 0.00 0.00 0.08 0.16 0.03 0.10 -0.16 -0.23 19 8 0.02 0.01 -0.02 -0.08 -0.05 0.04 0.10 -0.10 0.11 20 8 -0.05 -0.03 -0.01 0.01 -0.15 0.03 0.08 -0.14 0.06 21 1 0.02 0.00 -0.01 0.18 0.10 -0.14 -0.27 0.22 -0.24 22 8 0.01 -0.01 0.01 0.05 0.06 0.00 -0.08 0.00 -0.08 23 8 0.00 0.00 0.00 0.18 0.03 -0.14 -0.21 0.05 -0.25 4 5 6 A A A Frequencies -- 185.1410 199.1096 209.5374 Red. masses -- 3.4083 1.1132 1.2386 Frc consts -- 0.0688 0.0260 0.0320 IR Inten -- 5.0611 0.3476 0.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 -0.02 -0.03 0.02 -0.03 -0.02 2 1 0.09 0.00 0.04 -0.05 -0.03 -0.03 -0.25 0.12 -0.16 3 1 -0.09 -0.02 -0.07 -0.01 -0.02 -0.03 0.15 0.08 0.24 4 1 -0.05 0.14 0.05 0.00 -0.01 -0.06 0.14 -0.30 -0.19 5 6 0.02 -0.03 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 6 6 0.03 -0.05 -0.02 -0.01 0.00 0.03 0.01 -0.01 0.00 7 1 0.03 -0.07 0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 8 1 0.05 -0.06 -0.06 -0.01 0.01 0.03 0.02 -0.02 -0.02 9 6 -0.03 0.04 -0.07 -0.01 0.00 0.02 0.00 0.01 -0.01 10 1 -0.08 0.12 -0.07 0.00 0.00 0.03 0.01 0.02 0.01 11 6 0.00 0.02 0.17 0.00 0.00 -0.06 -0.03 0.02 0.01 12 1 -0.01 0.10 0.49 -0.12 0.03 0.47 -0.06 0.01 0.06 13 1 -0.10 0.20 0.08 -0.38 0.12 -0.46 -0.06 0.06 -0.02 14 1 0.16 -0.26 0.17 0.52 -0.17 -0.24 0.01 0.00 0.00 15 6 0.08 -0.01 -0.03 0.01 0.00 0.00 0.03 0.02 0.05 16 1 0.15 0.04 0.12 0.03 0.03 0.06 -0.09 -0.18 -0.30 17 1 -0.07 -0.07 -0.04 -0.05 -0.02 0.00 0.45 0.19 0.09 18 1 0.18 0.02 -0.18 0.05 0.00 -0.05 -0.25 0.08 0.41 19 8 0.01 -0.04 0.00 0.02 0.00 0.01 0.00 0.01 -0.02 20 8 -0.07 0.00 -0.05 0.01 0.01 0.01 0.04 -0.04 -0.01 21 1 -0.19 -0.26 0.30 0.02 0.02 -0.02 -0.10 -0.02 0.05 22 8 0.00 0.03 -0.26 -0.01 0.00 0.04 -0.01 0.00 -0.04 23 8 0.00 0.01 0.22 -0.01 0.00 -0.01 -0.06 0.01 0.03 7 8 9 A A A Frequencies -- 224.7829 233.1682 273.9775 Red. masses -- 2.3680 1.3574 3.4225 Frc consts -- 0.0705 0.0435 0.1514 IR Inten -- 0.4871 0.7305 0.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.08 0.08 0.00 0.05 -0.09 -0.09 -0.12 2 1 -0.16 0.27 -0.08 0.48 -0.22 0.26 -0.15 -0.25 -0.06 3 1 0.14 0.17 0.37 -0.02 -0.12 -0.34 -0.09 -0.13 -0.28 4 1 0.08 -0.23 0.02 -0.13 0.30 0.34 -0.05 -0.01 -0.20 5 6 -0.05 0.03 -0.03 -0.01 0.02 -0.03 -0.06 0.02 0.00 6 6 -0.02 0.04 -0.06 0.00 0.00 -0.04 -0.03 0.06 -0.02 7 1 0.01 0.05 -0.07 -0.01 -0.01 -0.03 -0.04 0.08 -0.05 8 1 -0.05 0.04 -0.04 -0.02 0.00 -0.05 0.01 0.09 0.01 9 6 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.06 -0.03 10 1 -0.01 -0.02 -0.05 0.02 -0.02 -0.01 -0.04 -0.02 -0.01 11 6 0.10 -0.05 0.11 -0.01 0.01 0.05 0.21 -0.01 0.01 12 1 0.11 0.02 0.32 -0.05 0.01 0.17 0.37 0.16 0.00 13 1 0.03 0.03 0.05 -0.07 0.09 -0.01 0.26 -0.17 0.04 14 1 0.23 -0.25 0.11 0.06 -0.07 0.03 0.24 -0.13 0.02 15 6 -0.16 -0.04 -0.09 -0.03 0.01 -0.01 -0.06 0.07 0.15 16 1 -0.26 -0.08 -0.25 -0.12 -0.09 -0.23 -0.02 0.15 0.28 17 1 -0.08 0.05 -0.12 0.21 0.11 0.01 -0.08 -0.06 0.24 18 1 -0.23 -0.16 0.05 -0.19 0.01 0.21 -0.04 0.19 0.10 19 8 -0.05 0.01 -0.02 -0.04 0.01 -0.05 -0.12 0.00 0.01 20 8 -0.06 0.04 -0.01 0.04 -0.05 -0.03 0.04 -0.20 0.00 21 1 0.18 -0.04 -0.03 0.01 0.03 -0.01 0.01 0.04 0.03 22 8 0.04 -0.01 0.03 0.00 0.00 0.04 0.01 0.07 -0.02 23 8 0.14 -0.04 -0.02 -0.03 0.01 0.01 0.07 0.06 0.01 10 11 12 A A A Frequencies -- 296.1444 320.7464 362.8362 Red. masses -- 2.0127 3.8262 2.6335 Frc consts -- 0.1040 0.2319 0.2043 IR Inten -- 2.2896 11.3578 1.8354 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.07 -0.02 -0.05 0.03 -0.11 0.13 0.05 2 1 -0.01 0.19 -0.05 0.02 -0.01 0.02 -0.01 0.32 -0.03 3 1 0.28 0.12 0.32 -0.05 -0.06 0.06 -0.35 0.07 0.21 4 1 0.16 -0.29 0.06 -0.03 -0.03 0.05 -0.14 0.27 0.07 5 6 0.02 0.00 -0.04 0.00 -0.12 -0.01 0.01 -0.08 -0.03 6 6 0.02 -0.03 -0.07 -0.01 -0.04 -0.04 0.04 -0.14 -0.04 7 1 0.01 -0.05 -0.05 -0.08 -0.04 -0.05 0.00 -0.28 0.11 8 1 0.03 -0.04 -0.09 0.09 -0.01 -0.02 0.07 -0.23 -0.20 9 6 0.02 0.00 -0.03 -0.02 0.06 -0.02 0.06 0.03 0.02 10 1 0.01 -0.07 -0.05 -0.12 -0.01 -0.11 0.07 0.05 0.06 11 6 -0.05 0.02 0.04 0.15 0.00 0.00 0.08 0.04 -0.04 12 1 -0.09 0.00 0.11 0.29 0.14 0.00 0.10 0.05 -0.08 13 1 -0.06 0.13 0.04 0.19 -0.14 0.02 0.06 -0.05 -0.08 14 1 -0.06 -0.03 0.05 0.18 -0.10 0.01 0.12 0.09 -0.08 15 6 0.04 0.04 0.05 0.22 -0.05 -0.04 -0.10 -0.11 0.07 16 1 0.16 0.23 0.40 0.30 -0.27 -0.16 -0.20 0.02 0.07 17 1 -0.29 -0.17 0.07 0.46 0.09 -0.05 -0.12 -0.21 0.13 18 1 0.26 0.10 -0.26 0.11 0.13 0.06 -0.12 -0.17 0.12 19 8 -0.10 0.02 -0.08 -0.04 -0.10 -0.03 0.01 -0.03 -0.08 20 8 0.02 -0.08 -0.06 -0.22 0.09 -0.05 0.08 0.03 0.01 21 1 0.04 0.06 -0.03 0.23 0.13 -0.09 -0.19 0.12 0.05 22 8 0.00 0.00 0.08 -0.04 0.08 0.16 0.05 0.02 0.01 23 8 -0.06 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.08 0.02 13 14 15 A A A Frequencies -- 387.2347 412.5292 414.5030 Red. masses -- 1.9198 3.5968 1.3554 Frc consts -- 0.1696 0.3606 0.1372 IR Inten -- 34.2860 2.9817 93.3072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.05 -0.02 -0.06 -0.11 0.01 -0.02 0.02 2 1 -0.04 0.08 -0.06 -0.20 -0.28 -0.04 0.01 -0.03 0.03 3 1 -0.18 0.02 -0.04 -0.01 -0.09 -0.29 0.07 0.00 0.01 4 1 -0.03 0.18 -0.10 0.08 0.00 -0.29 0.01 -0.07 0.04 5 6 0.04 -0.01 -0.01 0.02 0.06 0.06 -0.02 0.01 0.01 6 6 0.04 0.07 -0.06 0.15 -0.04 -0.03 -0.01 -0.05 0.03 7 1 0.07 0.17 -0.17 0.24 -0.10 0.06 -0.01 -0.13 0.12 8 1 0.05 0.15 0.06 0.11 -0.10 -0.12 -0.02 -0.11 -0.08 9 6 0.03 -0.01 -0.09 0.19 -0.01 -0.03 -0.03 0.02 0.03 10 1 0.00 -0.06 -0.16 0.03 -0.12 -0.02 -0.01 0.02 0.08 11 6 -0.05 0.02 0.04 -0.01 0.08 0.03 0.02 -0.01 -0.02 12 1 -0.12 -0.03 0.13 -0.16 -0.07 0.07 0.07 0.03 -0.06 13 1 -0.04 0.21 0.08 -0.03 0.30 0.04 0.03 -0.10 -0.03 14 1 -0.11 -0.07 0.09 -0.07 0.11 0.05 0.05 0.03 -0.04 15 6 -0.03 0.00 0.10 -0.04 -0.02 -0.10 0.00 0.01 -0.04 16 1 -0.11 0.10 0.11 -0.07 -0.06 -0.19 0.02 -0.03 -0.05 17 1 0.02 -0.13 0.20 -0.14 0.12 -0.23 -0.04 0.06 -0.09 18 1 -0.09 0.03 0.17 0.01 -0.23 -0.12 0.02 -0.03 -0.07 19 8 0.10 -0.06 0.05 -0.14 0.04 0.07 -0.03 0.04 -0.01 20 8 -0.05 -0.02 -0.05 -0.12 -0.02 0.09 0.05 0.00 0.05 21 1 0.64 -0.16 -0.21 -0.09 0.12 0.00 0.85 -0.27 -0.24 22 8 0.01 -0.03 0.05 0.17 -0.04 0.04 -0.01 0.01 -0.06 23 8 -0.05 -0.01 0.00 -0.12 0.05 0.01 -0.06 0.03 0.03 16 17 18 A A A Frequencies -- 450.6775 521.7202 549.8289 Red. masses -- 2.4006 3.8947 4.3980 Frc consts -- 0.2873 0.6246 0.7834 IR Inten -- 1.8120 9.1733 2.4595 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 0.06 0.08 -0.06 -0.02 0.01 -0.01 2 1 0.02 -0.07 -0.01 -0.02 0.07 -0.07 -0.09 -0.01 -0.01 3 1 0.19 0.05 -0.10 -0.09 0.02 -0.07 -0.14 -0.04 -0.02 4 1 0.10 -0.07 -0.06 0.13 0.23 -0.20 0.04 0.13 -0.12 5 6 0.02 0.11 0.01 0.16 0.03 0.10 0.07 -0.01 0.08 6 6 0.01 -0.13 -0.04 0.08 0.01 0.22 0.07 0.01 0.03 7 1 0.16 -0.42 0.33 0.07 0.13 0.08 0.03 -0.18 0.24 8 1 -0.01 -0.38 -0.45 0.06 0.08 0.35 0.24 -0.09 -0.20 9 6 -0.06 0.01 -0.05 -0.07 -0.07 0.05 -0.03 0.18 -0.02 10 1 -0.04 0.03 -0.14 -0.09 -0.07 -0.05 -0.07 0.16 -0.04 11 6 0.03 -0.03 -0.01 -0.03 -0.14 0.02 0.06 0.28 -0.01 12 1 0.12 0.06 -0.02 0.05 -0.06 0.00 0.03 0.24 -0.02 13 1 0.06 -0.12 0.02 0.00 -0.25 0.03 0.05 0.30 -0.02 14 1 0.04 -0.11 0.00 -0.01 -0.19 0.02 0.05 0.32 -0.01 15 6 -0.07 0.08 -0.02 -0.01 -0.13 0.01 0.03 -0.11 0.01 16 1 -0.14 0.14 -0.04 -0.17 -0.07 -0.14 0.00 -0.13 -0.06 17 1 -0.11 0.05 -0.01 -0.16 -0.04 -0.10 -0.06 0.00 -0.09 18 1 -0.08 0.00 0.01 0.03 -0.49 0.05 0.08 -0.28 -0.01 19 8 0.13 -0.01 0.12 -0.06 0.11 -0.05 -0.07 0.07 -0.03 20 8 -0.05 -0.03 -0.05 -0.04 -0.07 -0.20 0.00 -0.03 -0.07 21 1 -0.11 0.07 0.04 0.07 0.08 -0.02 0.08 -0.25 -0.01 22 8 -0.08 0.03 0.06 -0.02 0.06 0.01 -0.18 -0.08 0.06 23 8 -0.01 0.02 0.01 -0.01 0.09 0.00 0.08 -0.24 -0.01 19 20 21 A A A Frequencies -- 563.2698 623.7174 802.9538 Red. masses -- 3.5744 5.3441 4.3321 Frc consts -- 0.6682 1.2249 1.6456 IR Inten -- 1.0596 5.8888 0.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 -0.13 0.15 0.11 -0.14 -0.05 -0.05 0.05 2 1 0.23 0.15 -0.15 0.09 0.10 -0.15 -0.12 -0.11 0.07 3 1 0.20 0.13 -0.10 0.04 0.07 -0.16 -0.09 -0.07 0.03 4 1 0.13 0.05 -0.07 0.22 0.23 -0.27 -0.03 -0.03 0.01 5 6 0.06 -0.01 -0.17 0.13 -0.02 -0.03 0.05 -0.03 0.03 6 6 -0.03 0.00 0.09 0.04 0.01 -0.14 0.24 -0.01 0.17 7 1 -0.25 -0.03 0.08 0.02 0.04 -0.19 0.29 0.06 0.11 8 1 -0.14 -0.02 0.09 0.14 0.06 -0.10 0.38 0.05 0.23 9 6 0.03 0.04 0.23 -0.11 0.00 -0.15 -0.02 0.01 -0.07 10 1 -0.12 0.05 0.19 0.04 0.00 0.11 -0.06 0.01 0.07 11 6 0.03 0.08 0.01 -0.05 -0.11 -0.02 -0.01 -0.02 -0.02 12 1 -0.01 0.00 -0.11 0.05 0.03 0.08 0.01 0.03 0.06 13 1 -0.06 -0.08 -0.11 0.03 -0.10 0.08 0.06 0.07 0.07 14 1 0.13 0.36 -0.09 -0.10 -0.38 0.06 -0.09 -0.20 0.05 15 6 -0.04 0.04 0.01 0.06 -0.12 0.03 -0.10 0.24 -0.08 16 1 -0.19 0.26 0.04 -0.09 0.01 -0.01 -0.22 0.37 -0.12 17 1 0.04 -0.21 0.20 0.03 -0.21 0.08 -0.14 0.19 -0.06 18 1 -0.15 0.10 0.14 0.02 -0.25 0.12 -0.13 0.18 -0.02 19 8 -0.04 -0.14 -0.02 -0.13 -0.01 0.01 -0.03 -0.22 -0.16 20 8 -0.15 -0.02 0.04 0.06 0.06 0.33 0.04 0.05 0.05 21 1 0.06 -0.07 -0.02 -0.10 0.00 0.04 -0.01 -0.01 0.00 22 8 0.03 -0.03 -0.05 -0.16 0.06 0.02 -0.09 0.03 0.03 23 8 0.01 -0.04 0.00 0.04 0.01 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 880.2502 886.1633 899.0140 Red. masses -- 2.3760 1.8494 2.6093 Frc consts -- 1.0847 0.8557 1.2426 IR Inten -- 3.4558 1.5593 10.2122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.06 0.00 0.02 -0.02 0.05 0.10 0.06 2 1 -0.22 -0.14 0.08 0.05 0.01 0.00 -0.37 -0.35 0.19 3 1 -0.13 -0.08 -0.02 0.10 0.06 -0.04 0.17 0.07 -0.31 4 1 0.06 0.06 -0.12 -0.04 -0.06 0.06 0.27 0.07 -0.32 5 6 0.03 0.03 0.01 -0.06 0.03 -0.02 0.00 0.10 0.17 6 6 0.10 0.15 -0.15 -0.02 0.17 0.12 -0.16 -0.01 -0.05 7 1 0.12 -0.11 0.15 0.09 -0.22 0.59 -0.13 -0.01 -0.04 8 1 0.10 -0.03 -0.45 0.00 -0.15 -0.41 -0.20 0.00 -0.02 9 6 0.04 0.04 0.14 -0.01 0.03 -0.04 -0.01 -0.01 -0.01 10 1 0.01 0.15 0.12 -0.01 -0.13 0.00 0.05 -0.05 0.02 11 6 -0.02 -0.13 0.07 -0.02 -0.03 -0.05 0.01 0.03 0.00 12 1 -0.21 -0.40 -0.12 0.01 0.04 0.11 0.04 0.06 0.00 13 1 -0.21 -0.22 -0.15 0.09 0.13 0.10 0.01 0.00 0.00 14 1 0.06 0.33 -0.08 -0.14 -0.31 0.07 0.03 0.02 -0.01 15 6 0.01 -0.02 0.00 0.01 -0.09 0.00 0.02 0.01 0.07 16 1 0.02 0.00 0.03 0.11 -0.10 0.12 0.00 -0.10 -0.07 17 1 0.03 -0.04 0.02 0.14 -0.18 0.10 -0.15 0.21 -0.12 18 1 0.01 0.02 -0.01 -0.03 0.15 -0.01 0.11 -0.29 0.03 19 8 -0.01 -0.03 -0.02 -0.02 -0.04 -0.04 0.00 -0.16 -0.10 20 8 -0.01 0.00 -0.03 0.01 0.02 0.00 0.03 0.04 -0.02 21 1 0.04 -0.03 0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 22 8 -0.08 -0.01 -0.02 0.07 -0.01 0.01 0.05 -0.01 -0.01 23 8 0.03 0.05 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 945.9655 955.8081 983.5734 Red. masses -- 2.1841 1.4243 1.7584 Frc consts -- 1.1515 0.7667 1.0023 IR Inten -- 14.8808 0.5037 4.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 -0.10 0.01 0.06 0.02 -0.09 0.06 2 1 -0.06 0.06 -0.05 -0.16 -0.28 0.20 -0.09 0.06 -0.04 3 1 -0.27 -0.14 0.12 0.24 0.10 -0.16 -0.38 -0.22 0.19 4 1 0.07 0.18 -0.11 -0.09 -0.29 0.10 0.08 0.21 -0.11 5 6 0.06 -0.03 0.00 0.04 0.06 -0.06 0.13 -0.04 -0.02 6 6 0.03 0.04 -0.07 0.01 -0.01 0.00 -0.13 0.04 0.01 7 1 -0.11 -0.02 -0.03 0.01 0.04 -0.06 -0.37 -0.14 0.16 8 1 0.11 0.03 -0.12 -0.02 0.01 0.05 -0.11 -0.06 -0.14 9 6 -0.10 0.08 0.05 -0.02 0.00 0.00 0.02 0.00 -0.02 10 1 -0.03 -0.01 0.00 0.00 0.01 0.00 0.04 -0.07 0.00 11 6 -0.13 0.00 0.01 -0.02 0.01 0.00 0.05 -0.02 -0.05 12 1 0.30 0.44 -0.02 0.06 0.10 0.00 -0.12 -0.15 0.09 13 1 -0.03 -0.55 0.03 0.00 -0.09 0.01 0.09 0.32 0.05 14 1 0.14 -0.25 -0.04 0.03 -0.05 -0.01 -0.16 -0.11 0.06 15 6 -0.02 0.05 -0.01 0.10 -0.03 -0.06 0.04 0.08 -0.03 16 1 -0.03 0.04 -0.04 -0.28 0.42 -0.05 -0.22 0.31 -0.12 17 1 -0.04 0.10 -0.05 0.04 -0.44 0.20 -0.08 -0.04 0.01 18 1 0.00 0.00 -0.02 -0.07 -0.22 0.23 -0.01 -0.15 0.10 19 8 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.02 20 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.15 0.04 0.01 0.02 0.01 0.00 0.00 -0.03 -0.01 23 8 -0.05 -0.11 -0.01 -0.01 -0.02 0.00 0.01 0.03 0.00 28 29 30 A A A Frequencies -- 1027.6400 1036.6536 1076.5681 Red. masses -- 1.6465 3.0148 7.1635 Frc consts -- 1.0245 1.9089 4.8917 IR Inten -- 3.8652 0.7779 9.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.05 0.03 0.05 0.00 -0.01 -0.10 2 1 0.28 0.14 -0.07 -0.22 -0.12 0.07 0.29 0.16 -0.12 3 1 0.16 0.11 0.09 -0.08 -0.06 -0.10 0.14 0.07 0.03 4 1 -0.25 -0.21 0.30 0.20 0.15 -0.24 -0.12 -0.09 0.13 5 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.07 -0.02 6 6 -0.02 0.03 -0.01 -0.02 -0.05 0.03 -0.01 0.00 -0.02 7 1 -0.11 -0.04 0.05 -0.03 0.02 -0.05 -0.06 -0.02 -0.02 8 1 0.13 0.02 -0.07 -0.05 0.00 0.11 0.19 0.03 -0.03 9 6 0.02 0.05 -0.01 0.04 0.00 -0.03 -0.01 0.04 -0.03 10 1 -0.05 0.05 -0.03 0.00 0.14 0.02 0.22 0.40 0.28 11 6 0.03 -0.07 0.01 0.08 -0.07 0.01 -0.01 -0.02 0.00 12 1 -0.14 -0.25 -0.02 -0.23 -0.41 -0.02 -0.04 -0.06 -0.03 13 1 -0.04 0.05 -0.04 -0.04 0.21 -0.07 -0.04 -0.07 -0.03 14 1 -0.05 0.08 0.01 -0.09 0.16 0.02 -0.01 -0.02 -0.01 15 6 0.06 0.05 0.09 -0.05 -0.04 -0.07 0.02 0.04 0.01 16 1 -0.13 0.00 -0.19 0.10 0.00 0.15 -0.08 0.05 -0.09 17 1 -0.25 0.25 -0.17 0.20 -0.19 0.13 -0.08 0.07 -0.04 18 1 0.17 -0.48 0.06 -0.13 0.40 -0.06 0.04 -0.12 0.02 19 8 0.03 -0.01 -0.04 -0.02 0.01 0.03 -0.28 -0.19 0.34 20 8 -0.03 -0.02 0.03 0.02 0.01 -0.02 0.23 0.21 -0.25 21 1 0.00 0.01 -0.02 0.02 0.03 -0.05 0.05 0.03 -0.02 22 8 0.03 0.09 0.00 0.03 0.26 0.01 0.03 -0.03 0.01 23 8 -0.03 -0.08 0.00 -0.07 -0.19 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1097.6314 1125.3720 1202.8111 Red. masses -- 1.6623 2.0685 1.5249 Frc consts -- 1.1800 1.5435 1.2999 IR Inten -- 0.8690 24.6374 50.2290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.03 0.01 0.06 0.00 0.04 -0.04 -0.03 2 1 -0.13 -0.17 0.11 -0.04 -0.10 0.07 0.09 0.17 -0.12 3 1 0.15 0.08 -0.19 0.17 0.09 -0.15 -0.10 -0.05 0.13 4 1 0.05 -0.09 -0.06 0.06 -0.05 -0.07 -0.01 0.15 0.01 5 6 -0.02 -0.04 -0.05 -0.01 -0.09 0.04 -0.08 0.07 0.09 6 6 0.07 -0.03 -0.04 -0.04 -0.03 0.06 -0.02 -0.04 -0.03 7 1 -0.40 -0.04 -0.12 -0.48 -0.08 0.03 0.31 0.09 -0.11 8 1 0.21 0.06 0.06 0.47 0.08 0.07 -0.09 0.02 0.09 9 6 0.02 0.07 0.13 -0.03 0.15 -0.13 0.00 0.08 0.04 10 1 -0.02 0.05 0.15 -0.15 0.22 -0.18 -0.38 0.63 0.07 11 6 -0.01 -0.04 -0.12 0.00 -0.08 0.06 -0.01 -0.04 -0.05 12 1 -0.05 0.02 0.23 -0.10 -0.23 -0.12 -0.05 -0.04 0.09 13 1 0.20 0.27 0.16 -0.17 -0.15 -0.13 0.06 0.10 0.05 14 1 -0.27 -0.47 0.10 0.05 0.22 -0.04 -0.14 -0.17 0.04 15 6 -0.03 0.00 0.03 -0.02 0.01 -0.04 0.04 -0.02 -0.04 16 1 0.07 -0.15 -0.01 -0.02 0.08 0.04 -0.06 0.16 0.03 17 1 -0.04 0.14 -0.07 0.05 -0.04 0.02 0.04 -0.18 0.08 18 1 0.04 0.02 -0.07 -0.08 0.18 -0.01 -0.05 -0.03 0.10 19 8 0.02 0.03 0.02 0.01 0.04 -0.01 0.01 -0.01 -0.03 20 8 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 -0.02 0.00 21 1 0.01 -0.01 0.00 -0.01 0.02 0.02 0.04 0.07 -0.01 22 8 -0.02 -0.01 -0.01 0.06 -0.10 0.02 0.03 -0.04 0.01 23 8 0.01 0.00 0.00 0.02 0.04 0.00 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1225.9389 1235.9536 1269.7298 Red. masses -- 1.7752 2.3682 2.5900 Frc consts -- 1.5719 2.1314 2.4603 IR Inten -- 20.1492 40.8056 4.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.07 -0.02 -0.06 -0.08 0.03 -0.02 2 1 0.22 0.12 -0.08 0.18 -0.01 0.01 0.11 -0.15 0.12 3 1 0.12 0.08 0.08 0.10 0.09 0.15 0.16 0.12 0.01 4 1 -0.07 0.03 0.06 -0.22 -0.18 0.24 -0.13 -0.25 0.13 5 6 -0.03 -0.03 0.19 0.18 0.08 0.11 0.22 -0.05 0.04 6 6 -0.03 -0.01 -0.07 -0.03 -0.02 -0.01 -0.02 0.04 -0.06 7 1 0.02 -0.03 -0.04 -0.40 -0.08 0.00 0.23 0.05 -0.03 8 1 0.43 0.11 -0.03 -0.37 -0.04 0.07 -0.04 -0.03 -0.16 9 6 -0.04 -0.01 0.09 0.20 0.05 -0.02 -0.21 -0.11 0.04 10 1 0.31 -0.57 0.02 0.03 0.11 0.00 -0.31 0.37 0.03 11 6 0.03 0.01 -0.01 -0.08 -0.01 -0.01 0.08 0.02 -0.02 12 1 -0.02 -0.02 0.07 0.05 0.10 -0.03 -0.01 -0.03 0.07 13 1 0.04 0.10 0.02 0.01 -0.27 0.05 0.02 0.33 -0.03 14 1 -0.05 0.01 0.02 0.09 -0.21 -0.03 -0.11 0.19 0.03 15 6 0.00 0.01 -0.09 -0.07 -0.03 -0.03 -0.08 -0.01 0.00 16 1 -0.04 0.22 0.08 0.13 -0.05 0.18 0.07 -0.06 0.10 17 1 0.06 -0.21 0.10 0.19 0.02 0.03 0.13 0.19 -0.05 18 1 -0.15 0.13 0.11 -0.08 0.29 -0.09 -0.01 0.25 -0.16 19 8 0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 20 8 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 21 1 -0.02 -0.08 0.00 0.01 -0.06 0.00 0.02 0.16 -0.01 22 8 0.00 0.01 -0.02 -0.06 0.02 -0.01 0.08 -0.02 0.01 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 37 38 39 A A A Frequencies -- 1278.8582 1316.0726 1364.0562 Red. masses -- 2.8138 1.7525 1.4400 Frc consts -- 2.7113 1.7885 1.5786 IR Inten -- 45.6851 45.9583 22.1857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.02 0.02 0.02 0.01 -0.02 0.00 2 1 -0.09 0.03 -0.05 0.01 -0.08 0.07 -0.12 -0.05 0.00 3 1 -0.21 -0.11 0.20 0.02 0.01 -0.06 -0.10 -0.04 0.09 4 1 -0.13 0.05 0.17 0.03 -0.10 -0.04 -0.06 0.04 0.10 5 6 0.05 0.25 -0.07 0.08 -0.07 -0.05 0.03 0.11 -0.06 6 6 0.07 -0.08 0.01 -0.14 -0.04 0.02 -0.10 -0.02 0.01 7 1 -0.19 0.08 -0.22 0.84 0.14 0.00 0.04 -0.05 0.07 8 1 -0.12 -0.01 0.17 0.04 0.02 0.06 0.82 0.18 0.03 9 6 -0.16 0.16 -0.01 0.05 0.16 0.02 0.05 -0.08 0.01 10 1 0.21 -0.47 -0.06 0.22 -0.20 -0.01 -0.07 0.17 0.03 11 6 0.07 -0.05 0.01 -0.01 -0.03 -0.01 -0.03 0.00 0.00 12 1 -0.12 -0.22 0.03 -0.08 -0.10 0.03 0.08 0.12 0.00 13 1 -0.09 0.13 -0.12 0.00 -0.11 0.00 0.06 0.05 0.09 14 1 -0.18 0.11 0.07 -0.04 -0.13 0.03 0.11 0.06 -0.07 15 6 -0.03 -0.06 0.02 -0.02 0.01 0.02 -0.03 0.00 0.00 16 1 0.17 -0.22 0.10 -0.01 -0.05 -0.04 0.14 -0.16 0.05 17 1 0.14 -0.04 0.06 0.01 0.08 -0.02 0.15 -0.07 0.10 18 1 0.05 -0.02 -0.07 0.05 0.04 -0.09 0.06 -0.13 -0.07 19 8 -0.01 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 20 8 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 21 1 -0.05 -0.08 0.02 -0.02 -0.12 0.01 0.03 0.05 -0.01 22 8 0.05 -0.05 0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.01 23 8 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1412.9010 1418.1420 1426.9172 Red. masses -- 1.3754 1.2889 1.2430 Frc consts -- 1.6177 1.5272 1.4912 IR Inten -- 17.3180 8.1667 8.8112 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.06 0.02 0.02 -0.02 0.07 0.04 -0.05 2 1 -0.19 -0.36 0.11 -0.10 -0.12 0.03 -0.27 -0.30 0.06 3 1 -0.32 -0.03 0.22 -0.11 -0.01 0.09 -0.30 -0.05 0.21 4 1 -0.11 -0.22 0.27 -0.05 -0.04 0.12 -0.14 -0.12 0.31 5 6 -0.02 -0.07 0.03 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 7 1 0.01 0.01 -0.01 -0.01 -0.03 0.03 0.02 0.05 -0.06 8 1 -0.18 -0.04 -0.02 0.09 0.03 0.01 0.08 -0.02 -0.06 9 6 0.00 0.02 0.00 -0.02 -0.04 0.00 0.01 0.00 0.00 10 1 0.01 0.00 -0.01 -0.05 0.03 0.01 0.02 -0.01 0.01 11 6 -0.01 -0.03 0.00 0.05 0.14 0.01 -0.01 -0.02 0.00 12 1 0.07 0.07 0.04 -0.39 -0.39 -0.13 0.05 0.05 0.02 13 1 0.00 0.09 0.02 -0.05 -0.47 -0.18 0.03 0.07 0.05 14 1 -0.02 0.10 -0.03 -0.08 -0.50 0.20 0.04 0.06 -0.04 15 6 -0.03 0.10 -0.03 0.00 0.00 0.00 0.05 -0.09 0.02 16 1 0.25 -0.26 -0.03 0.00 -0.02 -0.03 -0.24 0.27 0.02 17 1 0.07 -0.31 0.26 0.02 -0.04 0.03 -0.20 0.28 -0.30 18 1 0.03 -0.36 0.02 0.02 0.00 -0.03 -0.10 0.39 0.09 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.04 0.00 0.03 0.13 -0.01 -0.01 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1458.3062 1468.2549 1481.4297 Red. masses -- 1.1299 1.0813 1.0509 Frc consts -- 1.4157 1.3735 1.3589 IR Inten -- 49.5880 4.6652 3.7188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 2 1 -0.01 0.00 0.00 -0.18 0.06 -0.08 0.20 -0.13 0.11 3 1 -0.02 -0.01 -0.01 0.01 -0.02 -0.11 -0.01 0.04 0.19 4 1 0.00 -0.02 0.01 -0.08 0.01 0.15 0.08 0.01 -0.16 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 6 6 0.00 0.00 0.00 0.01 0.01 -0.07 0.00 0.00 0.00 7 1 0.02 -0.01 0.01 0.07 -0.41 0.45 -0.02 -0.03 0.03 8 1 -0.03 0.01 0.03 -0.13 0.33 0.52 0.03 0.02 0.04 9 6 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 10 1 0.09 -0.12 -0.01 0.06 0.03 -0.08 0.04 0.04 -0.06 11 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.04 12 1 0.05 0.03 -0.07 0.00 0.04 0.17 -0.13 0.02 0.52 13 1 -0.02 0.09 0.02 0.01 -0.08 -0.02 0.16 -0.35 0.09 14 1 0.05 0.01 -0.03 -0.12 0.13 0.01 -0.17 0.31 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.01 16 1 0.00 0.00 0.00 -0.06 0.11 0.06 0.05 -0.21 -0.18 17 1 -0.02 0.00 -0.01 0.13 0.10 -0.02 -0.33 -0.17 0.00 18 1 -0.01 0.01 0.02 0.05 -0.05 -0.07 -0.09 0.19 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 1 0.23 0.94 -0.08 0.00 -0.01 0.00 0.02 0.08 -0.01 22 8 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1487.6670 1494.3562 1499.3459 Red. masses -- 1.0581 1.0518 1.0562 Frc consts -- 1.3797 1.3839 1.3990 IR Inten -- 0.4062 0.2540 2.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.03 -0.01 2 1 -0.26 0.22 -0.17 -0.18 -0.11 -0.01 0.39 -0.20 0.20 3 1 0.01 -0.07 -0.31 0.25 0.12 0.17 -0.22 -0.01 0.25 4 1 -0.10 -0.04 0.22 -0.10 0.34 0.09 0.19 -0.19 -0.30 5 6 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.04 0.01 -0.01 6 6 0.00 0.00 0.03 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.03 0.19 -0.20 -0.01 0.01 -0.02 -0.03 -0.01 0.01 8 1 0.02 -0.16 -0.25 -0.07 -0.02 -0.01 0.00 0.01 0.02 9 6 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 10 1 0.02 -0.01 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.00 11 6 0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.12 0.00 0.40 -0.16 -0.15 0.00 -0.08 -0.05 0.08 13 1 0.14 -0.28 0.08 0.27 0.03 0.31 0.11 -0.05 0.11 14 1 -0.12 0.22 -0.02 0.35 0.03 -0.16 0.08 0.05 -0.05 15 6 -0.02 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.02 0.00 16 1 0.01 0.16 0.19 -0.23 -0.01 -0.28 -0.11 0.28 0.19 17 1 0.25 0.14 0.00 0.13 -0.11 0.14 0.40 0.23 -0.01 18 1 0.04 -0.18 -0.03 0.22 0.09 -0.32 0.14 -0.22 -0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.06 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1501.0030 1521.9410 1598.2556 Red. masses -- 1.0573 1.0566 1.0616 Frc consts -- 1.4035 1.4420 1.5977 IR Inten -- 4.2805 8.5647 11.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 2 1 0.07 0.19 -0.07 -0.11 -0.18 0.06 -0.02 -0.01 0.00 3 1 -0.22 -0.14 -0.27 0.29 0.16 0.25 0.01 0.00 0.00 4 1 0.04 -0.33 0.01 -0.06 0.39 -0.01 -0.01 0.00 0.01 5 6 0.02 0.01 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 7 1 0.00 -0.06 0.06 0.05 -0.01 0.02 0.03 -0.04 0.03 8 1 -0.03 0.05 0.09 -0.04 0.00 0.02 -0.01 0.04 0.05 9 6 -0.04 0.01 0.00 -0.01 0.01 0.00 0.02 0.02 -0.05 10 1 0.01 0.02 -0.03 0.02 0.01 -0.03 -0.61 -0.39 0.67 11 6 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 12 1 -0.21 -0.22 -0.08 -0.08 -0.08 -0.01 -0.02 -0.02 0.04 13 1 0.30 0.06 0.35 0.08 -0.01 0.08 0.02 -0.05 0.02 14 1 0.44 -0.05 -0.18 0.10 -0.02 -0.04 0.02 0.08 -0.02 15 6 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 16 1 0.15 -0.09 0.08 0.30 0.06 0.42 0.01 -0.01 0.00 17 1 -0.18 -0.03 -0.05 -0.06 0.19 -0.16 -0.02 0.00 -0.01 18 1 -0.14 0.02 0.19 -0.24 -0.23 0.37 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 21 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3045.9953 3057.5873 3059.7711 Red. masses -- 1.0407 1.0356 1.0539 Frc consts -- 5.6891 5.7042 5.8136 IR Inten -- 15.0361 12.4357 7.0914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.10 -0.26 -0.48 0.00 -0.01 -0.02 3 1 0.00 0.00 0.00 -0.20 0.49 -0.10 -0.01 0.02 0.00 4 1 0.00 0.00 0.00 0.46 0.05 0.29 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.05 7 1 0.01 -0.06 -0.05 -0.02 0.11 0.09 -0.09 0.55 0.46 8 1 -0.01 0.02 -0.01 0.01 -0.05 0.03 0.05 -0.25 0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 0.27 -0.09 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.30 0.03 -0.29 0.01 0.00 -0.01 0.02 0.00 -0.02 14 1 0.30 0.16 0.73 0.01 0.00 0.02 0.01 0.01 0.03 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 16 1 -0.01 -0.01 0.01 0.08 0.06 -0.06 -0.19 -0.14 0.14 17 1 0.00 -0.01 -0.01 -0.05 0.09 0.14 0.12 -0.22 -0.34 18 1 0.01 0.00 0.01 -0.13 -0.03 -0.09 0.29 0.07 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3064.1983 3124.0098 3135.0421 Red. masses -- 1.0469 1.0948 1.1027 Frc consts -- 5.7915 6.2953 6.3854 IR Inten -- 23.7617 8.4570 2.8040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.04 2 1 -0.03 0.08 0.14 0.00 0.00 0.00 0.08 -0.17 -0.32 3 1 0.07 -0.17 0.04 0.00 0.00 0.00 0.04 -0.08 0.03 4 1 -0.15 -0.02 -0.09 0.00 0.00 0.00 -0.26 -0.02 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.07 0.42 0.35 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.04 -0.19 0.11 0.00 0.01 0.00 0.01 -0.07 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.03 -0.08 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.42 -0.38 0.10 0.01 -0.01 0.00 13 1 0.02 0.00 -0.02 -0.43 -0.05 0.38 -0.01 0.00 0.01 14 1 0.02 0.01 0.05 0.21 0.12 0.52 0.00 0.00 0.01 15 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.07 16 1 0.23 0.18 -0.18 0.02 0.02 -0.02 -0.06 -0.05 0.03 17 1 -0.13 0.25 0.39 0.01 -0.02 -0.03 -0.18 0.31 0.48 18 1 -0.36 -0.08 -0.26 0.00 0.00 0.00 0.50 0.10 0.35 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.1436 3141.8339 3147.0855 Red. masses -- 1.1023 1.1032 1.0986 Frc consts -- 6.4037 6.4161 6.4109 IR Inten -- 15.6034 17.6733 6.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 -0.06 0.02 -0.05 0.02 -0.02 0.01 2 1 -0.13 0.30 0.59 -0.06 0.12 0.20 -0.01 0.02 0.05 3 1 -0.22 0.54 -0.13 0.17 -0.45 0.08 -0.09 0.23 -0.05 4 1 0.08 -0.01 0.04 0.62 0.07 0.37 -0.16 -0.02 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.02 -0.08 0.02 7 1 0.01 -0.04 -0.04 -0.01 0.07 0.06 -0.04 0.25 0.22 8 1 0.03 -0.17 0.10 -0.03 0.19 -0.11 -0.15 0.73 -0.44 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.04 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.00 -0.01 16 1 -0.02 -0.02 0.01 -0.06 -0.05 0.04 0.01 0.01 -0.01 17 1 -0.08 0.14 0.21 -0.07 0.13 0.20 -0.01 0.03 0.04 18 1 0.20 0.04 0.14 0.17 0.03 0.12 0.05 0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3152.7293 3156.5280 3748.6800 Red. masses -- 1.1026 1.1011 1.0682 Frc consts -- 6.4573 6.4639 8.8443 IR Inten -- 22.8506 4.1670 25.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.03 0.00 0.02 0.03 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 -0.03 0.00 0.02 0.02 0.00 0.00 0.00 8 1 0.01 -0.06 0.04 -0.01 0.04 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.03 0.02 0.05 -0.02 -0.01 0.00 0.00 0.00 12 1 0.40 -0.37 0.12 -0.31 0.29 -0.09 0.00 0.00 0.00 13 1 0.42 0.06 -0.40 -0.28 -0.04 0.26 0.00 0.00 0.00 14 1 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 -0.05 -0.02 0.02 -0.06 -0.03 0.03 0.00 0.00 0.00 16 1 0.34 0.28 -0.27 0.48 0.39 -0.37 0.00 0.00 0.00 17 1 0.03 -0.08 -0.12 0.04 -0.11 -0.15 0.00 0.00 0.00 18 1 0.18 0.04 0.14 0.24 0.05 0.19 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.06 0.95 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 996.802081767.582271985.05509 X 0.99920 0.02843 -0.02828 Y -0.02920 0.99921 -0.02709 Z 0.02749 0.02790 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08689 0.04900 0.04363 Rotational constants (GHZ): 1.81053 1.02102 0.90916 1 imaginary frequencies ignored. Zero-point vibrational energy 494931.5 (Joules/Mol) 118.29148 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.40 134.60 266.38 286.47 301.48 (Kelvin) 323.41 335.48 394.19 426.09 461.48 522.04 557.14 593.54 596.38 648.42 750.64 791.08 810.42 897.39 1155.27 1266.48 1274.99 1293.48 1361.03 1375.19 1415.14 1478.54 1491.51 1548.94 1579.24 1619.16 1730.57 1763.85 1778.26 1826.86 1839.99 1893.53 1962.57 2032.85 2040.39 2053.01 2098.17 2112.49 2131.44 2140.42 2150.04 2157.22 2159.61 2189.73 2299.53 4382.50 4399.18 4402.32 4408.69 4494.75 4510.62 4517.96 4520.39 4527.95 4536.07 4541.53 5393.51 Zero-point correction= 0.188509 (Hartree/Particle) Thermal correction to Energy= 0.199804 Thermal correction to Enthalpy= 0.200748 Thermal correction to Gibbs Free Energy= 0.151940 Sum of electronic and zero-point Energies= -536.959928 Sum of electronic and thermal Energies= -536.948633 Sum of electronic and thermal Enthalpies= -536.947689 Sum of electronic and thermal Free Energies= -536.996497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.379 42.881 102.726 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.638 Vibrational 123.602 36.919 30.802 Vibration 1 0.598 1.968 4.140 Vibration 2 0.603 1.954 3.584 Vibration 3 0.631 1.860 2.276 Vibration 4 0.637 1.841 2.141 Vibration 5 0.642 1.826 2.048 Vibration 6 0.649 1.803 1.920 Vibration 7 0.654 1.790 1.854 Vibration 8 0.676 1.721 1.571 Vibration 9 0.690 1.681 1.439 Vibration 10 0.706 1.634 1.306 Vibration 11 0.737 1.549 1.110 Vibration 12 0.756 1.497 1.011 Vibration 13 0.776 1.443 0.918 Vibration 14 0.778 1.439 0.911 Vibration 15 0.809 1.359 0.794 Vibration 16 0.877 1.202 0.606 Vibration 17 0.905 1.140 0.545 Vibration 18 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.129592D-69 -69.887421 -160.921735 Total V=0 0.661808D+17 16.820732 38.731166 Vib (Bot) 0.135279D-83 -83.868769 -193.114976 Vib (Bot) 1 0.292616D+01 0.466297 1.073689 Vib (Bot) 2 0.219632D+01 0.341696 0.786785 Vib (Bot) 3 0.108290D+01 0.034590 0.079646 Vib (Bot) 4 0.100178D+01 0.000770 0.001774 Vib (Bot) 5 0.948055D+00 -0.023166 -0.053342 Vib (Bot) 6 0.878196D+00 -0.056408 -0.129885 Vib (Bot) 7 0.843528D+00 -0.073901 -0.170162 Vib (Bot) 8 0.703954D+00 -0.152456 -0.351043 Vib (Bot) 9 0.643562D+00 -0.191409 -0.440736 Vib (Bot) 10 0.585817D+00 -0.232238 -0.534748 Vib (Bot) 11 0.504204D+00 -0.297393 -0.684773 Vib (Bot) 12 0.464539D+00 -0.332978 -0.766710 Vib (Bot) 13 0.428059D+00 -0.368496 -0.848494 Vib (Bot) 14 0.425387D+00 -0.371216 -0.854755 Vib (Bot) 15 0.380301D+00 -0.419873 -0.966793 Vib (Bot) 16 0.308900D+00 -0.510183 -1.174739 Vib (Bot) 17 0.285468D+00 -0.544443 -1.253627 Vib (Bot) 18 0.275050D+00 -0.560589 -1.290804 Vib (V=0) 0.690851D+03 2.839385 6.537925 Vib (V=0) 1 0.346857D+01 0.540150 1.243741 Vib (V=0) 2 0.275252D+01 0.439730 1.012516 Vib (V=0) 3 0.169276D+01 0.228596 0.526361 Vib (V=0) 4 0.161962D+01 0.209414 0.482193 Vib (V=0) 5 0.157183D+01 0.196404 0.452237 Vib (V=0) 6 0.151056D+01 0.179138 0.412480 Vib (V=0) 7 0.148058D+01 0.170432 0.392435 Vib (V=0) 8 0.136345D+01 0.134640 0.310020 Vib (V=0) 9 0.131497D+01 0.118915 0.273812 Vib (V=0) 10 0.127018D+01 0.103866 0.239161 Vib (V=0) 11 0.121009D+01 0.082816 0.190691 Vib (V=0) 12 0.118249D+01 0.072799 0.167625 Vib (V=0) 13 0.115821D+01 0.063786 0.146872 Vib (V=0) 14 0.115647D+01 0.063135 0.145373 Vib (V=0) 15 0.112819D+01 0.052384 0.120619 Vib (V=0) 16 0.108772D+01 0.036519 0.084087 Vib (V=0) 17 0.107575D+01 0.031713 0.073021 Vib (V=0) 18 0.107066D+01 0.029651 0.068275 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.669464D+06 5.825727 13.414232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000532 0.000000381 -0.000000997 2 1 -0.000000671 0.000000685 -0.000000676 3 1 -0.000000488 0.000000191 -0.000000129 4 1 -0.000000371 0.000000315 -0.000000921 5 6 -0.000001734 -0.000002766 -0.000002474 6 6 0.000000356 0.000004385 0.000003034 7 1 -0.000000576 0.000000238 0.000000091 8 1 -0.000001680 0.000000298 -0.000000158 9 6 0.000001982 -0.000003635 0.000002119 10 1 -0.000003294 0.000004338 -0.000001601 11 6 0.000001308 -0.000000657 0.000001270 12 1 0.000001802 -0.000000486 -0.000000024 13 1 0.000000553 -0.000000649 0.000000836 14 1 -0.000000737 0.000000436 0.000000628 15 6 0.000000323 0.000000913 -0.000001063 16 1 -0.000001469 -0.000000229 -0.000000840 17 1 -0.000000482 0.000000620 -0.000001090 18 1 0.000000503 -0.000000334 -0.000001271 19 8 0.000006930 0.000004245 -0.000001410 20 8 -0.000003201 -0.000008553 0.000001851 21 1 -0.000000087 -0.000001029 0.000005970 22 8 0.000002463 -0.000002626 0.000002881 23 8 -0.000000900 0.000003918 -0.000006024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008553 RMS 0.000002379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007531 RMS 0.000001558 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06816 0.00136 0.00174 0.00197 0.00273 Eigenvalues --- 0.00346 0.01315 0.02050 0.02457 0.02938 Eigenvalues --- 0.03423 0.03721 0.03786 0.04235 0.04388 Eigenvalues --- 0.04432 0.04446 0.04511 0.04560 0.04684 Eigenvalues --- 0.05676 0.06392 0.06845 0.07859 0.09146 Eigenvalues --- 0.10350 0.12037 0.12339 0.12493 0.12654 Eigenvalues --- 0.13109 0.14299 0.14575 0.14957 0.15091 Eigenvalues --- 0.15593 0.16495 0.17602 0.18570 0.20560 Eigenvalues --- 0.22259 0.24295 0.26085 0.26500 0.29244 Eigenvalues --- 0.29321 0.31104 0.32180 0.33251 0.33520 Eigenvalues --- 0.33619 0.34149 0.34262 0.34302 0.34487 Eigenvalues --- 0.34591 0.34837 0.34963 0.35063 0.35207 Eigenvalues --- 0.36209 0.48274 0.50467 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.74351 -0.59509 -0.14952 -0.09768 -0.09357 A19 R13 D33 D39 D43 1 0.06700 0.06429 0.05948 0.05627 0.05475 Angle between quadratic step and forces= 75.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020295 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05848 R3 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R4 2.86926 0.00000 0.00000 0.00000 0.00000 2.86926 R5 2.92843 0.00000 0.00000 -0.00002 -0.00002 2.92842 R6 2.87782 0.00000 0.00000 0.00000 0.00000 2.87782 R7 2.71194 0.00000 0.00000 0.00001 0.00001 2.71195 R8 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R9 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R10 2.86958 0.00000 0.00000 -0.00001 -0.00001 2.86957 R11 2.46772 0.00000 0.00000 -0.00001 -0.00001 2.46771 R12 2.84080 0.00000 0.00000 0.00000 0.00000 2.84080 R13 2.62453 0.00000 0.00000 0.00000 0.00000 2.62453 R14 2.32810 0.00000 0.00000 -0.00004 -0.00004 2.32806 R15 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R16 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R17 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R18 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R19 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R20 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R21 2.62451 0.00001 0.00000 0.00002 0.00002 2.62453 R22 1.82945 0.00000 0.00000 0.00001 0.00001 1.82945 R23 2.67991 0.00000 0.00000 0.00001 0.00001 2.67992 A1 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A2 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A3 1.91691 0.00000 0.00000 0.00000 0.00000 1.91692 A4 1.89963 0.00000 0.00000 0.00000 0.00000 1.89963 A5 1.92703 0.00000 0.00000 0.00000 0.00000 1.92704 A6 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A7 1.92848 0.00000 0.00000 -0.00001 -0.00001 1.92847 A8 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A9 1.81577 0.00000 0.00000 0.00000 0.00000 1.81577 A10 1.96063 0.00000 0.00000 0.00001 0.00001 1.96064 A11 1.86888 0.00000 0.00000 0.00000 0.00000 1.86887 A12 1.94191 0.00000 0.00000 0.00000 0.00000 1.94191 A13 1.89429 0.00000 0.00000 0.00000 0.00000 1.89428 A14 1.89197 0.00000 0.00000 0.00001 0.00001 1.89198 A15 1.98314 0.00000 0.00000 -0.00001 -0.00001 1.98313 A16 1.89604 0.00000 0.00000 -0.00001 -0.00001 1.89603 A17 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801 A18 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A19 1.72941 0.00000 0.00000 0.00001 0.00001 1.72942 A20 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A21 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A22 1.89270 0.00000 0.00000 -0.00005 -0.00005 1.89265 A23 1.85008 0.00000 0.00000 0.00003 0.00003 1.85011 A24 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A25 2.70597 0.00000 0.00000 0.00005 0.00005 2.70602 A26 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A27 1.93907 0.00000 0.00000 0.00001 0.00001 1.93908 A28 1.92628 0.00000 0.00000 0.00000 0.00000 1.92627 A29 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A30 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A31 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A32 1.95328 0.00000 0.00000 -0.00001 -0.00001 1.95328 A33 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A34 1.91825 0.00000 0.00000 0.00000 0.00000 1.91825 A35 1.89712 0.00000 0.00000 0.00000 0.00000 1.89713 A36 1.88578 0.00000 0.00000 0.00000 0.00000 1.88577 A37 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A38 1.92209 0.00000 0.00000 -0.00002 -0.00002 1.92207 A39 1.74560 0.00000 0.00000 -0.00001 -0.00001 1.74559 A40 1.92958 0.00001 0.00000 0.00001 0.00001 1.92959 A41 1.79299 0.00000 0.00000 -0.00002 -0.00002 1.79297 D1 -1.02152 0.00000 0.00000 -0.00004 -0.00004 -1.02156 D2 1.16875 0.00000 0.00000 -0.00003 -0.00003 1.16872 D3 -3.02203 0.00000 0.00000 -0.00004 -0.00004 -3.02207 D4 1.06755 0.00000 0.00000 -0.00004 -0.00004 1.06751 D5 -3.02537 0.00000 0.00000 -0.00003 -0.00003 -3.02540 D6 -0.93297 0.00000 0.00000 -0.00003 -0.00003 -0.93300 D7 -3.11284 0.00000 0.00000 -0.00004 -0.00004 -3.11288 D8 -0.92257 0.00000 0.00000 -0.00003 -0.00003 -0.92260 D9 1.16983 0.00000 0.00000 -0.00004 -0.00004 1.16980 D10 1.41715 0.00000 0.00000 -0.00009 -0.00009 1.41707 D11 -0.63922 0.00000 0.00000 -0.00008 -0.00008 -0.63930 D12 -2.73954 0.00000 0.00000 -0.00009 -0.00009 -2.73964 D13 -0.76233 0.00000 0.00000 -0.00009 -0.00009 -0.76241 D14 -2.81870 0.00000 0.00000 -0.00008 -0.00008 -2.81878 D15 1.36416 0.00000 0.00000 -0.00009 -0.00009 1.36407 D16 -2.89927 0.00000 0.00000 -0.00009 -0.00009 -2.89936 D17 1.32754 0.00000 0.00000 -0.00008 -0.00008 1.32746 D18 -0.77278 0.00000 0.00000 -0.00010 -0.00010 -0.77288 D19 -3.13997 0.00000 0.00000 -0.00008 -0.00008 -3.14005 D20 -1.03484 0.00000 0.00000 -0.00008 -0.00008 -1.03492 D21 1.04785 0.00000 0.00000 -0.00007 -0.00007 1.04778 D22 -0.96772 0.00000 0.00000 -0.00008 -0.00008 -0.96780 D23 1.13740 0.00000 0.00000 -0.00008 -0.00008 1.13732 D24 -3.06309 0.00000 0.00000 -0.00007 -0.00007 -3.06316 D25 1.12735 0.00000 0.00000 -0.00008 -0.00008 1.12727 D26 -3.05071 0.00000 0.00000 -0.00007 -0.00007 -3.05079 D27 -0.96802 0.00000 0.00000 -0.00007 -0.00007 -0.96809 D28 -3.04250 0.00000 0.00000 -0.00002 -0.00002 -3.04252 D29 1.19826 0.00000 0.00000 -0.00001 -0.00001 1.19825 D30 -0.95032 0.00000 0.00000 -0.00002 -0.00002 -0.95034 D31 0.15378 0.00000 0.00000 0.00026 0.00026 0.15404 D32 -1.88293 0.00000 0.00000 0.00031 0.00031 -1.88261 D33 2.12569 0.00000 0.00000 0.00031 0.00031 2.12600 D34 2.27262 0.00000 0.00000 0.00025 0.00025 2.27288 D35 0.23592 0.00000 0.00000 0.00030 0.00030 0.23622 D36 -2.03865 0.00000 0.00000 0.00030 0.00030 -2.03835 D37 -1.94837 0.00000 0.00000 0.00025 0.00025 -1.94812 D38 2.29811 0.00000 0.00000 0.00030 0.00030 2.29841 D39 0.02354 0.00000 0.00000 0.00029 0.00029 0.02383 D40 0.24724 0.00000 0.00000 -0.00086 -0.00086 0.24639 D41 2.40958 0.00000 0.00000 -0.00087 -0.00087 2.40871 D42 -1.86179 0.00000 0.00000 -0.00087 -0.00087 -1.86267 D43 0.93294 0.00000 0.00000 -0.00014 -0.00014 0.93279 D44 3.03369 0.00000 0.00000 -0.00014 -0.00014 3.03355 D45 -1.14612 0.00000 0.00000 -0.00014 -0.00014 -1.14627 D46 -1.01433 0.00000 0.00000 -0.00013 -0.00013 -1.01446 D47 1.08642 0.00000 0.00000 -0.00012 -0.00012 1.08629 D48 -3.09339 0.00000 0.00000 -0.00012 -0.00012 -3.09352 D49 -3.00812 0.00000 0.00000 -0.00014 -0.00014 -3.00826 D50 -0.90737 0.00000 0.00000 -0.00014 -0.00014 -0.90751 D51 1.19601 0.00000 0.00000 -0.00014 -0.00014 1.19587 D52 -0.83954 0.00000 0.00000 0.00002 0.00002 -0.83952 D53 1.06227 0.00000 0.00000 0.00006 0.00006 1.06233 D54 3.08433 0.00000 0.00000 0.00002 0.00002 3.08435 D55 0.11790 0.00000 0.00000 0.00078 0.00078 0.11869 D56 -0.86463 0.00000 0.00000 -0.00012 -0.00012 -0.86475 D57 -1.18431 0.00000 0.00000 -0.00020 -0.00020 -1.18451 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-4.293666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5497 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4351 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0874 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5185 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3059 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5033 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3888 -DE/DX = 0.0 ! ! R14 R(10,20) 1.232 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0882 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3888 -DE/DX = 0.0 ! ! R22 R(21,23) 0.9681 -DE/DX = 0.0 ! ! R23 R(22,23) 1.4181 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.568 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6132 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8311 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8407 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4109 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.527 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4935 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.2455 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.0361 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3359 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.0787 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.2633 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5347 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4018 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6253 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6348 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3208 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2168 -DE/DX = 0.0 ! ! A19 A(6,9,10) 99.0876 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.1895 -DE/DX = 0.0 ! ! A21 A(6,9,22) 116.298 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.4435 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0017 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.5796 -DE/DX = 0.0 ! ! A25 A(9,10,20) 155.0409 -DE/DX = 0.0 ! ! A26 A(9,11,12) 109.6081 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.1007 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.3676 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.8711 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.239 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.59 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.915 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.5235 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.9074 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.6972 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.047 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.6805 -DE/DX = 0.0 ! ! A38 A(5,19,20) 110.1276 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.0156 -DE/DX = 0.0 ! ! A40 A(9,22,23) 110.557 -DE/DX = 0.0 ! ! A41 A(21,23,22) 102.7305 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.5288 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.9645 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -173.1498 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.1659 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.3407 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -53.4551 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.3525 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.8592 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.0265 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 81.197 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -36.6246 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -156.9641 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -43.6781 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -161.4996 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.1609 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -166.1162 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 76.0623 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -44.2773 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -179.9069 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.2922 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.0375 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.4465 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.1683 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.502 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 64.5923 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.7929 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.4632 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.3227 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 68.6554 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.4491 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 8.8107 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -107.8839 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 121.7928 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 130.2117 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 13.5172 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -116.8061 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -111.6333 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 131.6721 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 1.3489 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 14.166 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) 138.0588 -DE/DX = 0.0 ! ! D42 D(22,9,10,20) -106.673 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 53.4534 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) 173.8176 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -65.668 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) -58.117 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) 62.2472 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) -177.2384 -DE/DX = 0.0 ! ! D49 D(22,9,11,12) -172.3525 -DE/DX = 0.0 ! ! D50 D(22,9,11,13) -51.9883 -DE/DX = 0.0 ! ! D51 D(22,9,11,14) 68.5261 -DE/DX = 0.0 ! ! D52 D(6,9,22,23) -48.1019 -DE/DX = 0.0 ! ! D53 D(10,9,22,23) 60.8638 -DE/DX = 0.0 ! ! D54 D(11,9,22,23) 176.7193 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 6.7554 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) -49.5398 -DE/DX = 0.0 ! ! 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SHAKESPEARE Job cpu time: 8 days 1 hours 2 minutes 46.8 seconds. File lengths (MBytes): RWF= 1881 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 09:15:52 2017.