Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343684/Gau-33390.inp" -scrdir="/scratch/7343684/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 33400. 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 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts113.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.18737 -0.19409 1.91303 1 0.50151 0.18695 2.67767 1 1.75236 -1.02563 2.34746 1 1.88152 0.60517 1.64128 6 0.39109 -0.6845 0.71406 1 -0.32549 -1.46307 1.00192 6 -0.39966 0.38024 -0.09815 1 -0.26378 -0.44307 -1.16337 6 -1.8283 0.69812 0.30373 1 -2.11199 1.63907 -0.18078 1 -1.86407 0.88395 1.38835 6 -2.83322 -0.40333 -0.06938 1 -2.5891 -1.36262 0.39993 1 -3.8377 -0.1176 0.26104 1 -2.86422 -0.55979 -1.15305 8 1.29288 -1.236 -0.2664 8 0.45759 -1.46192 -1.41501 1 1.77664 0.45789 -0.84344 8 0.24796 1.56785 -0.34353 8 1.60664 1.43259 -0.84466 Add virtual bond connecting atoms C7 and H8 Dist= 2.56D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5206 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0966 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5552 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4418 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3531 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5177 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3748 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2735 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.537 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0954 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0953 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4381 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4545 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0702 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4698 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5517 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0406 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7587 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.8639 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3586 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.2109 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.3923 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.9133 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3998 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.9885 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.7617 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.928 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.4307 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.493 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.7421 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.044 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.3648 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.8474 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.0734 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.6453 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.3937 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.8033 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8071 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.2003 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.8415 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.1639 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.6714 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.7619 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0437 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.8838 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.6079 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.9113 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 104.5771 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.8324 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 65.6941 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -177.6318 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.6782 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -175.7952 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.1212 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.1471 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -54.6205 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 62.0536 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.8677 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -89.6628 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 42.399 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.3725 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 36.097 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 168.1588 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 32.7517 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 150.2212 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -77.717 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.2128 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 67.1858 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -45.8544 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -13.8321 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -134.4802 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 103.1275 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 164.3563 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 49.2021 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -73.6712 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -94.5728 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 150.273 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 27.3997 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 28.7198 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -86.4344 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 150.6923 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 47.7384 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -48.6558 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -175.3714 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -12.2735 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.4364 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.1597 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.3151 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.6825 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.9591 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 59.5661 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -63.0332 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 56.6902 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 176.2154 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 33.8252 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -3.31 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187372 -0.194090 1.913029 2 1 0 0.501510 0.186945 2.677668 3 1 0 1.752356 -1.025633 2.347457 4 1 0 1.881520 0.605166 1.641280 5 6 0 0.391087 -0.684495 0.714064 6 1 0 -0.325488 -1.463074 1.001921 7 6 0 -0.399663 0.380239 -0.098147 8 1 0 -0.263778 -0.443071 -1.163366 9 6 0 -1.828297 0.698118 0.303726 10 1 0 -2.111987 1.639070 -0.180776 11 1 0 -1.864073 0.883954 1.388348 12 6 0 -2.833216 -0.403333 -0.069379 13 1 0 -2.589095 -1.362622 0.399929 14 1 0 -3.837695 -0.117599 0.261035 15 1 0 -2.864218 -0.559791 -1.153045 16 8 0 1.292880 -1.235995 -0.266397 17 8 0 0.457594 -1.461923 -1.415006 18 1 0 1.776635 0.457892 -0.843435 19 8 0 0.247958 1.567846 -0.343531 20 8 0 1.606644 1.432587 -0.844662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095567 0.000000 3 H 1.095170 1.773133 0.000000 4 H 1.092931 1.775792 1.781818 0.000000 5 C 1.520554 2.151126 2.153463 2.178152 0.000000 6 H 2.174669 2.492913 2.513813 3.091485 1.096598 7 C 2.625521 2.924829 3.548047 2.877498 1.555195 8 H 3.410577 3.966879 4.090239 3.683360 2.002967 9 C 3.532726 3.365249 4.468694 3.944671 2.646821 10 H 4.316279 4.136392 5.331581 4.509650 3.530591 11 H 3.278534 2.782831 4.200592 3.764461 2.828505 12 C 4.487633 4.360630 5.220711 5.115873 3.330010 13 H 4.232805 4.140180 4.770181 5.039796 3.072462 14 H 5.290202 4.976099 6.035425 5.927637 4.290595 15 H 5.094107 5.153649 5.812338 5.629157 3.754818 16 O 2.417973 3.364304 2.662255 2.715806 1.441765 17 O 3.635353 4.412559 4.002860 3.954909 2.267544 18 H 2.893165 3.754667 3.518981 2.491285 2.377098 19 O 3.013135 3.331489 4.028742 2.744950 2.492395 20 O 3.229044 3.896120 4.031588 2.634405 2.896419 6 7 8 9 10 6 H 0.000000 7 C 2.147895 0.000000 8 H 2.394302 1.353143 0.000000 9 C 2.723355 1.517743 2.429484 0.000000 10 H 3.770099 2.126861 2.952401 1.095725 0.000000 11 H 2.832863 2.146600 3.291380 1.101009 1.758923 12 C 2.925651 2.556754 2.792919 1.536966 2.168869 13 H 2.344441 2.842403 2.948994 2.198799 3.094351 14 H 3.833381 3.492409 3.861053 2.169077 2.501830 15 H 3.450355 2.840862 2.603079 2.185783 2.519156 16 O 2.068649 2.346321 1.963789 3.715855 4.457179 17 O 2.540621 2.421274 1.273483 3.584008 4.212152 18 H 3.393283 2.301686 2.253303 3.790676 4.117727 19 O 3.365347 1.374786 2.231096 2.342265 2.366623 20 O 3.940540 2.385370 2.667985 3.695546 3.783067 11 12 13 14 15 11 H 0.000000 12 C 2.172858 0.000000 13 H 2.559245 1.095482 0.000000 14 H 2.483773 1.095352 1.768722 0.000000 15 H 3.089234 1.095341 1.769734 1.772798 0.000000 16 O 4.147134 4.213883 3.940781 5.277480 4.304052 17 O 4.330366 3.709549 3.547698 4.802690 3.452086 18 H 4.291519 4.753062 4.890790 5.750804 4.761203 19 O 2.815633 3.668016 4.145991 4.460805 3.855878 20 O 4.163317 4.866623 5.192921 5.767709 4.904414 16 17 18 19 20 16 O 0.000000 17 O 1.438071 0.000000 18 H 1.853711 2.398385 0.000000 19 O 2.993215 3.220482 1.954164 0.000000 20 O 2.748485 3.166038 0.989408 1.454460 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187372 -0.194090 1.913029 2 1 0 0.501510 0.186945 2.677668 3 1 0 1.752356 -1.025633 2.347457 4 1 0 1.881520 0.605166 1.641280 5 6 0 0.391087 -0.684495 0.714064 6 1 0 -0.325488 -1.463074 1.001921 7 6 0 -0.399663 0.380239 -0.098147 8 1 0 -0.263778 -0.443071 -1.163366 9 6 0 -1.828297 0.698118 0.303726 10 1 0 -2.111987 1.639070 -0.180776 11 1 0 -1.864073 0.883954 1.388348 12 6 0 -2.833216 -0.403333 -0.069379 13 1 0 -2.589095 -1.362622 0.399929 14 1 0 -3.837695 -0.117600 0.261035 15 1 0 -2.864218 -0.559791 -1.153045 16 8 0 1.292880 -1.235995 -0.266397 17 8 0 0.457594 -1.461923 -1.415006 18 1 0 1.776635 0.457892 -0.843435 19 8 0 0.247958 1.567846 -0.343531 20 8 0 1.606644 1.432587 -0.844662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8345153 1.2738542 1.1658635 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8606863733 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8482178685 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.810288450 A.U. after 20 cycles NFock= 20 Conv=0.45D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.94761785D+02 **** Warning!!: The largest beta MO coefficient is 0.94752925D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-02 2.24D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.84D-04 3.63D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-05 6.75D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-07 8.56D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.27D-09 6.66D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.00D-11 5.64D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.76D-13 4.51D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.87D-14 8.86D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-14 6.69D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-14 7.74D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 5.18D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 8.61D-15 5.63D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-15 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 502 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36310 -19.33240 -19.32520 -19.31012 -10.38658 Alpha occ. eigenvalues -- -10.37685 -10.31990 -10.30408 -10.29973 -1.26215 Alpha occ. eigenvalues -- -1.23128 -1.05556 -0.99381 -0.91111 -0.86599 Alpha occ. eigenvalues -- -0.80368 -0.75090 -0.70718 -0.63760 -0.62333 Alpha occ. eigenvalues -- -0.61298 -0.57033 -0.55135 -0.54865 -0.53205 Alpha occ. eigenvalues -- -0.52131 -0.50171 -0.49816 -0.48295 -0.47605 Alpha occ. eigenvalues -- -0.46667 -0.45296 -0.44570 -0.42522 -0.39491 Alpha occ. eigenvalues -- -0.35534 -0.31355 Alpha virt. eigenvalues -- 0.02453 0.03287 0.03835 0.04294 0.05064 Alpha virt. eigenvalues -- 0.05439 0.05604 0.06323 0.06671 0.07699 Alpha virt. eigenvalues -- 0.08116 0.08365 0.09083 0.09910 0.10099 Alpha virt. eigenvalues -- 0.11065 0.11377 0.11611 0.12357 0.12853 Alpha virt. eigenvalues -- 0.13210 0.13663 0.14241 0.14625 0.15047 Alpha virt. eigenvalues -- 0.15247 0.15466 0.15877 0.16321 0.17238 Alpha virt. eigenvalues -- 0.18286 0.18630 0.19301 0.19672 0.20256 Alpha virt. eigenvalues -- 0.20705 0.21273 0.21886 0.22444 0.23287 Alpha virt. eigenvalues -- 0.23584 0.23837 0.24374 0.24591 0.25502 Alpha virt. eigenvalues -- 0.25883 0.26290 0.27100 0.27353 0.27471 Alpha virt. eigenvalues -- 0.27671 0.28314 0.28772 0.29115 0.29557 Alpha virt. eigenvalues -- 0.29790 0.31208 0.31583 0.32184 0.32670 Alpha virt. eigenvalues -- 0.33314 0.33468 0.34297 0.34944 0.35365 Alpha virt. eigenvalues -- 0.35787 0.36124 0.36469 0.37226 0.37951 Alpha virt. eigenvalues -- 0.38320 0.38522 0.39037 0.39144 0.39628 Alpha virt. eigenvalues -- 0.40035 0.40789 0.41100 0.41600 0.41848 Alpha virt. eigenvalues -- 0.42271 0.42573 0.42952 0.43496 0.44733 Alpha virt. eigenvalues -- 0.45138 0.45970 0.46642 0.47340 0.47597 Alpha virt. eigenvalues -- 0.48323 0.48458 0.48936 0.49172 0.50037 Alpha virt. eigenvalues -- 0.50642 0.51493 0.51682 0.52099 0.52911 Alpha virt. eigenvalues -- 0.53239 0.53941 0.54160 0.54790 0.55033 Alpha virt. eigenvalues -- 0.55955 0.56552 0.56816 0.57090 0.58713 Alpha virt. eigenvalues -- 0.58974 0.59667 0.60198 0.60650 0.60810 Alpha virt. eigenvalues -- 0.62069 0.63237 0.63449 0.63985 0.65258 Alpha virt. eigenvalues -- 0.65364 0.66342 0.67145 0.68851 0.69234 Alpha virt. eigenvalues -- 0.69851 0.71410 0.71764 0.72403 0.72627 Alpha virt. eigenvalues -- 0.73953 0.74251 0.75550 0.76144 0.76472 Alpha virt. eigenvalues -- 0.76790 0.77473 0.77817 0.78141 0.79673 Alpha virt. eigenvalues -- 0.80306 0.80861 0.81155 0.82111 0.82481 Alpha virt. eigenvalues -- 0.82763 0.83829 0.84966 0.85107 0.85829 Alpha virt. eigenvalues -- 0.87354 0.88004 0.88397 0.89382 0.89793 Alpha virt. eigenvalues -- 0.89883 0.90150 0.90787 0.91160 0.91661 Alpha virt. eigenvalues -- 0.92907 0.93393 0.94053 0.94678 0.95499 Alpha virt. eigenvalues -- 0.96271 0.96645 0.97023 0.97566 0.98119 Alpha virt. eigenvalues -- 0.99230 0.99855 1.00267 1.01270 1.01721 Alpha virt. eigenvalues -- 1.02139 1.03173 1.03308 1.04303 1.05409 Alpha virt. eigenvalues -- 1.05460 1.06631 1.06701 1.07123 1.08022 Alpha virt. eigenvalues -- 1.09340 1.09841 1.10525 1.11281 1.12144 Alpha virt. eigenvalues -- 1.12482 1.13375 1.14145 1.15125 1.15916 Alpha virt. eigenvalues -- 1.16008 1.16846 1.17609 1.18366 1.19226 Alpha virt. eigenvalues -- 1.19458 1.19907 1.21122 1.21585 1.22335 Alpha virt. eigenvalues -- 1.23382 1.24325 1.24989 1.25647 1.26082 Alpha virt. eigenvalues -- 1.27074 1.28131 1.28961 1.29665 1.30473 Alpha virt. eigenvalues -- 1.31507 1.32626 1.33643 1.34034 1.34473 Alpha virt. eigenvalues -- 1.35642 1.36370 1.37715 1.38216 1.38603 Alpha virt. eigenvalues -- 1.39972 1.40564 1.41280 1.42116 1.43040 Alpha virt. eigenvalues -- 1.43445 1.44800 1.45230 1.45527 1.46976 Alpha virt. eigenvalues -- 1.47859 1.48489 1.49498 1.50229 1.50872 Alpha virt. eigenvalues -- 1.51706 1.52375 1.52420 1.53279 1.55252 Alpha virt. eigenvalues -- 1.55568 1.56054 1.56639 1.57120 1.57756 Alpha virt. eigenvalues -- 1.58117 1.58482 1.59215 1.60467 1.61209 Alpha virt. eigenvalues -- 1.61654 1.62076 1.62659 1.63859 1.64271 Alpha virt. eigenvalues -- 1.64987 1.65644 1.66657 1.66965 1.67915 Alpha virt. eigenvalues -- 1.68349 1.69395 1.70164 1.70551 1.71107 Alpha virt. eigenvalues -- 1.72310 1.73212 1.73560 1.74644 1.75582 Alpha virt. eigenvalues -- 1.76876 1.78327 1.79096 1.79520 1.80730 Alpha virt. eigenvalues -- 1.81199 1.82331 1.82700 1.83830 1.84742 Alpha virt. eigenvalues -- 1.85660 1.86473 1.87228 1.87875 1.89298 Alpha virt. eigenvalues -- 1.89693 1.92627 1.92976 1.93413 1.94460 Alpha virt. eigenvalues -- 1.96180 1.97086 1.98542 1.99155 2.01066 Alpha virt. eigenvalues -- 2.01889 2.03352 2.04276 2.05903 2.06127 Alpha virt. eigenvalues -- 2.07919 2.08837 2.09727 2.10210 2.11527 Alpha virt. eigenvalues -- 2.12086 2.12257 2.12649 2.14268 2.15128 Alpha virt. eigenvalues -- 2.16474 2.17299 2.17328 2.18919 2.20222 Alpha virt. eigenvalues -- 2.22208 2.23425 2.23821 2.24944 2.26240 Alpha virt. eigenvalues -- 2.27428 2.28139 2.29553 2.32011 2.32600 Alpha virt. eigenvalues -- 2.32896 2.34963 2.36718 2.36948 2.38843 Alpha virt. eigenvalues -- 2.39495 2.40583 2.41710 2.43573 2.44231 Alpha virt. eigenvalues -- 2.46328 2.49197 2.50174 2.51492 2.52594 Alpha virt. eigenvalues -- 2.54673 2.55118 2.59302 2.59502 2.61003 Alpha virt. eigenvalues -- 2.62473 2.64059 2.65457 2.66726 2.67962 Alpha virt. eigenvalues -- 2.69879 2.71042 2.74376 2.75324 2.76725 Alpha virt. eigenvalues -- 2.77456 2.78766 2.81659 2.83104 2.85465 Alpha virt. eigenvalues -- 2.86929 2.89331 2.90337 2.92443 2.93514 Alpha virt. eigenvalues -- 2.95507 2.97886 3.00241 3.01386 3.03525 Alpha virt. eigenvalues -- 3.05809 3.06697 3.08017 3.12529 3.14455 Alpha virt. eigenvalues -- 3.16297 3.16536 3.17355 3.18449 3.19693 Alpha virt. eigenvalues -- 3.20733 3.22498 3.23797 3.26664 3.26813 Alpha virt. eigenvalues -- 3.27867 3.30574 3.31383 3.34191 3.36550 Alpha virt. eigenvalues -- 3.38063 3.38363 3.39633 3.40836 3.41869 Alpha virt. eigenvalues -- 3.42050 3.44987 3.45987 3.47300 3.47330 Alpha virt. eigenvalues -- 3.47983 3.50434 3.51728 3.51911 3.52622 Alpha virt. eigenvalues -- 3.54178 3.54900 3.56918 3.57733 3.58373 Alpha virt. eigenvalues -- 3.59883 3.62317 3.63605 3.65199 3.67288 Alpha virt. eigenvalues -- 3.68009 3.69196 3.70675 3.71485 3.72507 Alpha virt. eigenvalues -- 3.73304 3.74626 3.75577 3.77050 3.78419 Alpha virt. eigenvalues -- 3.79245 3.80745 3.81055 3.83218 3.83916 Alpha virt. eigenvalues -- 3.84337 3.87369 3.89504 3.90587 3.91205 Alpha virt. eigenvalues -- 3.93736 3.94290 3.95357 3.96508 3.98125 Alpha virt. eigenvalues -- 3.99928 4.01097 4.01559 4.03216 4.05404 Alpha virt. eigenvalues -- 4.05723 4.06411 4.07765 4.09213 4.10219 Alpha virt. eigenvalues -- 4.14792 4.17564 4.18207 4.19343 4.20982 Alpha virt. eigenvalues -- 4.22691 4.23399 4.24286 4.25231 4.26049 Alpha virt. eigenvalues -- 4.27616 4.29402 4.30417 4.32877 4.34208 Alpha virt. eigenvalues -- 4.35000 4.35853 4.38017 4.39362 4.41264 Alpha virt. eigenvalues -- 4.41663 4.42678 4.44316 4.48089 4.49399 Alpha virt. eigenvalues -- 4.50855 4.51928 4.53208 4.54745 4.56299 Alpha virt. eigenvalues -- 4.58527 4.58984 4.60593 4.62378 4.62768 Alpha virt. eigenvalues -- 4.64165 4.65847 4.66937 4.67041 4.71548 Alpha virt. eigenvalues -- 4.72798 4.72970 4.75252 4.76330 4.76734 Alpha virt. eigenvalues -- 4.79075 4.81758 4.83715 4.84882 4.86573 Alpha virt. eigenvalues -- 4.87736 4.89406 4.91479 4.93818 4.94894 Alpha virt. eigenvalues -- 4.96638 4.96974 4.98911 4.99464 5.01134 Alpha virt. eigenvalues -- 5.03110 5.04617 5.06262 5.06744 5.09141 Alpha virt. eigenvalues -- 5.10553 5.11555 5.12818 5.15853 5.17822 Alpha virt. eigenvalues -- 5.20079 5.21533 5.22587 5.23302 5.23502 Alpha virt. eigenvalues -- 5.25081 5.26672 5.28396 5.31322 5.32465 Alpha virt. eigenvalues -- 5.33770 5.36166 5.38061 5.40945 5.43392 Alpha virt. eigenvalues -- 5.46464 5.48867 5.50038 5.52006 5.54504 Alpha virt. eigenvalues -- 5.58281 5.59896 5.61669 5.65114 5.69932 Alpha virt. eigenvalues -- 5.74116 5.75127 5.83454 5.84592 5.89266 Alpha virt. eigenvalues -- 5.89631 5.90849 5.92835 5.94302 5.95936 Alpha virt. eigenvalues -- 5.99565 6.00948 6.05481 6.07888 6.12531 Alpha virt. eigenvalues -- 6.17654 6.24569 6.25176 6.30332 6.32973 Alpha virt. eigenvalues -- 6.34844 6.43648 6.46898 6.49828 6.51658 Alpha virt. eigenvalues -- 6.53688 6.55452 6.57628 6.59681 6.59796 Alpha virt. eigenvalues -- 6.62150 6.63502 6.65328 6.67718 6.69468 Alpha virt. eigenvalues -- 6.70124 6.73577 6.76350 6.77864 6.85827 Alpha virt. eigenvalues -- 6.86370 6.89024 6.90316 6.91870 6.93194 Alpha virt. eigenvalues -- 6.96285 6.99797 7.02689 7.04881 7.06780 Alpha virt. eigenvalues -- 7.09602 7.10553 7.12078 7.16198 7.24162 Alpha virt. eigenvalues -- 7.26328 7.28490 7.37010 7.41361 7.42504 Alpha virt. eigenvalues -- 7.47426 7.50796 7.57929 7.59466 7.66585 Alpha virt. eigenvalues -- 7.85256 7.94715 7.97842 8.14095 8.39697 Alpha virt. eigenvalues -- 8.46986 14.17386 15.08032 15.24941 15.53777 Alpha virt. eigenvalues -- 17.03857 17.37651 17.93621 18.30945 18.89210 Beta occ. eigenvalues -- -19.35844 -19.33179 -19.32451 -19.30026 -10.38057 Beta occ. eigenvalues -- -10.37635 -10.32012 -10.30397 -10.29954 -1.25432 Beta occ. eigenvalues -- -1.22190 -1.04917 -0.97656 -0.90504 -0.86164 Beta occ. eigenvalues -- -0.79514 -0.74809 -0.70272 -0.62158 -0.61441 Beta occ. eigenvalues -- -0.60075 -0.56370 -0.54671 -0.54509 -0.52187 Beta occ. eigenvalues -- -0.51256 -0.49596 -0.49229 -0.47961 -0.47396 Beta occ. eigenvalues -- -0.45920 -0.44828 -0.42916 -0.41667 -0.36637 Beta occ. eigenvalues -- -0.34217 Beta virt. eigenvalues -- -0.06327 0.02578 0.03340 0.03934 0.04379 Beta virt. eigenvalues -- 0.05195 0.05499 0.05749 0.06419 0.06891 Beta virt. eigenvalues -- 0.07837 0.08207 0.08580 0.09236 0.10064 Beta virt. eigenvalues -- 0.10358 0.11133 0.11478 0.11725 0.12564 Beta virt. eigenvalues -- 0.12930 0.13330 0.13761 0.14311 0.14715 Beta virt. eigenvalues -- 0.15142 0.15313 0.15530 0.15994 0.16521 Beta virt. eigenvalues -- 0.17384 0.18508 0.18831 0.19413 0.19892 Beta virt. eigenvalues -- 0.20479 0.20874 0.21398 0.22114 0.22564 Beta virt. eigenvalues -- 0.23456 0.23850 0.24355 0.24496 0.24829 Beta virt. eigenvalues -- 0.25584 0.26018 0.26430 0.27249 0.27506 Beta virt. eigenvalues -- 0.27697 0.27786 0.28472 0.28940 0.29336 Beta virt. eigenvalues -- 0.29740 0.29956 0.31394 0.31861 0.32328 Beta virt. eigenvalues -- 0.32773 0.33378 0.33592 0.34506 0.35085 Beta virt. eigenvalues -- 0.35468 0.36117 0.36266 0.36592 0.37379 Beta virt. eigenvalues -- 0.38058 0.38598 0.38654 0.39125 0.39328 Beta virt. eigenvalues -- 0.39726 0.40156 0.40883 0.41214 0.41687 Beta virt. eigenvalues -- 0.42008 0.42372 0.42633 0.43022 0.43609 Beta virt. eigenvalues -- 0.44838 0.45230 0.46017 0.46705 0.47433 Beta virt. eigenvalues -- 0.47903 0.48565 0.48720 0.48991 0.49244 Beta virt. eigenvalues -- 0.50215 0.50781 0.51606 0.51922 0.52195 Beta virt. eigenvalues -- 0.53012 0.53395 0.54003 0.54225 0.54945 Beta virt. eigenvalues -- 0.55226 0.55996 0.56689 0.56908 0.57222 Beta virt. eigenvalues -- 0.58833 0.59086 0.59716 0.60295 0.60728 Beta virt. eigenvalues -- 0.60881 0.62162 0.63331 0.63506 0.64082 Beta virt. eigenvalues -- 0.65385 0.65445 0.66543 0.67246 0.68927 Beta virt. eigenvalues -- 0.69354 0.69938 0.71474 0.71841 0.72514 Beta virt. eigenvalues -- 0.72687 0.74006 0.74357 0.75653 0.76256 Beta virt. eigenvalues -- 0.76498 0.76938 0.77572 0.77920 0.78273 Beta virt. eigenvalues -- 0.79750 0.80379 0.80925 0.81266 0.82170 Beta virt. eigenvalues -- 0.82614 0.82885 0.83937 0.85054 0.85194 Beta virt. eigenvalues -- 0.85909 0.87456 0.88106 0.88475 0.89492 Beta virt. eigenvalues -- 0.89877 0.89939 0.90282 0.90890 0.91272 Beta virt. eigenvalues -- 0.91751 0.92990 0.93574 0.94126 0.94757 Beta virt. eigenvalues -- 0.95629 0.96371 0.96702 0.97105 0.97677 Beta virt. eigenvalues -- 0.98303 0.99326 0.99952 1.00361 1.01454 Beta virt. eigenvalues -- 1.01869 1.02383 1.03254 1.03365 1.04409 Beta virt. eigenvalues -- 1.05494 1.05560 1.06751 1.06784 1.07169 Beta virt. eigenvalues -- 1.08142 1.09402 1.09901 1.10565 1.11388 Beta virt. eigenvalues -- 1.12304 1.12552 1.13485 1.14249 1.15205 Beta virt. eigenvalues -- 1.16006 1.16074 1.16987 1.17651 1.18426 Beta virt. eigenvalues -- 1.19282 1.19495 1.19975 1.21218 1.21654 Beta virt. eigenvalues -- 1.22449 1.23481 1.24385 1.25068 1.25723 Beta virt. eigenvalues -- 1.26153 1.27238 1.28235 1.29032 1.29770 Beta virt. eigenvalues -- 1.30577 1.31629 1.32661 1.33700 1.34202 Beta virt. eigenvalues -- 1.34543 1.35766 1.36468 1.37827 1.38375 Beta virt. eigenvalues -- 1.38672 1.40074 1.40738 1.41370 1.42238 Beta virt. eigenvalues -- 1.43082 1.43608 1.44907 1.45322 1.45645 Beta virt. eigenvalues -- 1.47045 1.47984 1.48610 1.49639 1.50402 Beta virt. eigenvalues -- 1.50950 1.51809 1.52474 1.52559 1.53456 Beta virt. eigenvalues -- 1.55381 1.55655 1.56114 1.56793 1.57191 Beta virt. eigenvalues -- 1.57815 1.58221 1.58621 1.59335 1.60555 Beta virt. eigenvalues -- 1.61300 1.61731 1.62233 1.62745 1.63978 Beta virt. eigenvalues -- 1.64428 1.65148 1.65790 1.66810 1.67055 Beta virt. eigenvalues -- 1.68135 1.68470 1.69502 1.70283 1.70754 Beta virt. eigenvalues -- 1.71253 1.72444 1.73283 1.73743 1.74871 Beta virt. eigenvalues -- 1.75656 1.77132 1.78599 1.79235 1.79626 Beta virt. eigenvalues -- 1.80913 1.81327 1.82475 1.82904 1.84235 Beta virt. eigenvalues -- 1.84906 1.85777 1.86631 1.87438 1.88046 Beta virt. eigenvalues -- 1.89427 1.89885 1.92743 1.93132 1.93588 Beta virt. eigenvalues -- 1.94656 1.96415 1.97247 1.98743 1.99284 Beta virt. eigenvalues -- 2.01239 2.02069 2.03684 2.04536 2.05979 Beta virt. eigenvalues -- 2.06446 2.08083 2.09025 2.09820 2.10366 Beta virt. eigenvalues -- 2.11647 2.12227 2.12399 2.12807 2.14384 Beta virt. eigenvalues -- 2.15223 2.16693 2.17475 2.17614 2.19192 Beta virt. eigenvalues -- 2.20382 2.22340 2.23624 2.24021 2.25089 Beta virt. eigenvalues -- 2.26503 2.27630 2.28347 2.29740 2.32237 Beta virt. eigenvalues -- 2.32849 2.33171 2.35214 2.36928 2.37198 Beta virt. eigenvalues -- 2.39049 2.39765 2.40850 2.41975 2.43809 Beta virt. eigenvalues -- 2.44573 2.46628 2.49471 2.50469 2.51713 Beta virt. eigenvalues -- 2.52879 2.54841 2.55526 2.59586 2.59754 Beta virt. eigenvalues -- 2.61385 2.62798 2.64411 2.65747 2.66941 Beta virt. eigenvalues -- 2.68250 2.70186 2.71285 2.74602 2.75528 Beta virt. eigenvalues -- 2.76925 2.77596 2.79217 2.81900 2.83410 Beta virt. eigenvalues -- 2.85677 2.87222 2.89568 2.90647 2.92826 Beta virt. eigenvalues -- 2.93918 2.95953 2.98130 3.00631 3.01670 Beta virt. eigenvalues -- 3.03768 3.06102 3.06957 3.08241 3.12876 Beta virt. eigenvalues -- 3.14759 3.16688 3.16900 3.17560 3.18669 Beta virt. eigenvalues -- 3.19864 3.21051 3.22701 3.24040 3.27001 Beta virt. eigenvalues -- 3.27072 3.28015 3.30856 3.31575 3.34658 Beta virt. eigenvalues -- 3.36761 3.38262 3.38685 3.39869 3.41348 Beta virt. eigenvalues -- 3.42225 3.42393 3.45101 3.46148 3.47436 Beta virt. eigenvalues -- 3.47538 3.48482 3.50563 3.51931 3.52142 Beta virt. eigenvalues -- 3.52843 3.54313 3.55183 3.57099 3.57983 Beta virt. eigenvalues -- 3.58516 3.60042 3.62617 3.63889 3.65522 Beta virt. eigenvalues -- 3.67648 3.68221 3.69454 3.70819 3.71618 Beta virt. eigenvalues -- 3.72749 3.73510 3.74829 3.75807 3.77172 Beta virt. eigenvalues -- 3.78662 3.79524 3.81150 3.81430 3.83496 Beta virt. eigenvalues -- 3.84182 3.84801 3.87793 3.89832 3.90825 Beta virt. eigenvalues -- 3.91457 3.94080 3.94579 3.95573 3.96734 Beta virt. eigenvalues -- 3.98607 4.00253 4.01595 4.01762 4.03594 Beta virt. eigenvalues -- 4.05703 4.06015 4.06574 4.07976 4.09530 Beta virt. eigenvalues -- 4.10384 4.15057 4.17740 4.18391 4.19614 Beta virt. eigenvalues -- 4.21389 4.22986 4.23616 4.24602 4.25467 Beta virt. eigenvalues -- 4.26366 4.27858 4.29748 4.30781 4.33053 Beta virt. eigenvalues -- 4.34754 4.35331 4.36340 4.38299 4.39639 Beta virt. eigenvalues -- 4.41449 4.42249 4.42886 4.44533 4.48668 Beta virt. eigenvalues -- 4.49663 4.51210 4.52142 4.53370 4.54904 Beta virt. eigenvalues -- 4.56465 4.58731 4.59183 4.60837 4.62635 Beta virt. eigenvalues -- 4.63010 4.64275 4.66076 4.67011 4.67347 Beta virt. eigenvalues -- 4.71902 4.72987 4.73165 4.75516 4.76665 Beta virt. eigenvalues -- 4.76979 4.79371 4.82042 4.83991 4.85001 Beta virt. eigenvalues -- 4.86668 4.87992 4.89655 4.91758 4.93927 Beta virt. eigenvalues -- 4.95043 4.96801 4.97141 4.98992 4.99651 Beta virt. eigenvalues -- 5.01257 5.03230 5.04753 5.06320 5.06914 Beta virt. eigenvalues -- 5.09291 5.10762 5.11771 5.13028 5.16036 Beta virt. eigenvalues -- 5.18016 5.20254 5.21655 5.22860 5.23410 Beta virt. eigenvalues -- 5.23655 5.25280 5.26934 5.28535 5.31683 Beta virt. eigenvalues -- 5.32634 5.33938 5.36424 5.38203 5.41063 Beta virt. eigenvalues -- 5.43615 5.46590 5.49023 5.50213 5.52076 Beta virt. eigenvalues -- 5.54933 5.58400 5.60173 5.61865 5.65580 Beta virt. eigenvalues -- 5.70220 5.74313 5.75416 5.83648 5.84983 Beta virt. eigenvalues -- 5.89391 5.89748 5.91369 5.92999 5.94560 Beta virt. eigenvalues -- 5.96092 5.99721 6.01138 6.05713 6.08195 Beta virt. eigenvalues -- 6.12816 6.18411 6.25127 6.25643 6.30825 Beta virt. eigenvalues -- 6.33607 6.35364 6.43934 6.47012 6.50487 Beta virt. eigenvalues -- 6.51968 6.53916 6.55606 6.57915 6.59889 Beta virt. eigenvalues -- 6.60297 6.62773 6.64180 6.66685 6.68521 Beta virt. eigenvalues -- 6.70188 6.70598 6.74511 6.76887 6.78840 Beta virt. eigenvalues -- 6.86755 6.87058 6.89567 6.90734 6.92329 Beta virt. eigenvalues -- 6.94163 6.97089 7.00638 7.03508 7.05495 Beta virt. eigenvalues -- 7.07668 7.10371 7.11747 7.13884 7.17114 Beta virt. eigenvalues -- 7.25391 7.27341 7.29674 7.37450 7.41863 Beta virt. eigenvalues -- 7.43524 7.48325 7.51965 7.58367 7.60052 Beta virt. eigenvalues -- 7.67829 7.86140 7.96334 7.98293 8.14414 Beta virt. eigenvalues -- 8.40207 8.47275 14.18597 15.08571 15.25159 Beta virt. eigenvalues -- 15.53958 17.03975 17.37736 17.93690 18.31530 Beta virt. eigenvalues -- 18.89451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.115565 0.393931 0.440988 0.396138 -0.177459 -0.125216 2 H 0.393931 0.353805 0.004696 -0.018904 0.014747 -0.014788 3 H 0.440988 0.004696 0.375765 -0.000116 -0.022016 -0.038201 4 H 0.396138 -0.018904 -0.000116 0.400803 -0.063461 0.005847 5 C -0.177459 0.014747 -0.022016 -0.063461 5.843173 0.338529 6 H -0.125216 -0.014788 -0.038201 0.005847 0.338529 0.701083 7 C -0.037485 0.013386 0.008754 -0.049421 -0.152648 -0.170581 8 H 0.015049 0.004560 0.000355 -0.003150 -0.095312 -0.074557 9 C -0.067658 -0.008306 0.004203 -0.005799 -0.001030 0.047458 10 H 0.000381 -0.000500 0.000187 -0.001154 0.007754 0.005501 11 H 0.001412 -0.002680 0.001784 0.000435 -0.032146 -0.005855 12 C -0.009096 0.001265 0.000994 -0.002095 -0.020811 -0.029122 13 H 0.003456 -0.000132 0.000739 0.000255 0.013968 -0.001334 14 H -0.000460 0.000154 -0.000237 -0.000080 -0.006390 0.001679 15 H 0.000135 -0.000229 0.000238 -0.000067 0.009258 0.000265 16 O 0.072329 -0.002975 0.010605 0.015509 -0.181300 -0.140352 17 O -0.014543 -0.000527 0.000681 -0.001503 0.025926 0.011131 18 H -0.001159 -0.001633 -0.000652 -0.013973 -0.007894 0.007191 19 O 0.069563 -0.001858 -0.000837 0.027354 -0.008809 0.008506 20 O -0.014158 0.002508 -0.001127 -0.011663 -0.014225 -0.000032 7 8 9 10 11 12 1 C -0.037485 0.015049 -0.067658 0.000381 0.001412 -0.009096 2 H 0.013386 0.004560 -0.008306 -0.000500 -0.002680 0.001265 3 H 0.008754 0.000355 0.004203 0.000187 0.001784 0.000994 4 H -0.049421 -0.003150 -0.005799 -0.001154 0.000435 -0.002095 5 C -0.152648 -0.095312 -0.001030 0.007754 -0.032146 -0.020811 6 H -0.170581 -0.074557 0.047458 0.005501 -0.005855 -0.029122 7 C 6.944840 0.160304 -0.645374 -0.078839 -0.133884 0.060158 8 H 0.160304 0.631291 -0.113171 -0.010597 0.012945 -0.011353 9 C -0.645374 -0.113171 6.279270 0.471564 0.496338 -0.005269 10 H -0.078839 -0.010597 0.471564 0.458726 -0.026918 -0.050915 11 H -0.133884 0.012945 0.496338 -0.026918 0.502636 -0.036728 12 C 0.060158 -0.011353 -0.005269 -0.050915 -0.036728 5.869062 13 H -0.021054 -0.000230 0.034867 0.004956 0.005631 0.288181 14 H 0.010373 0.001792 -0.060618 -0.006497 -0.018710 0.465939 15 H -0.017667 -0.022735 0.012572 -0.005340 -0.001812 0.385693 16 O 0.109383 0.041281 -0.026189 -0.004950 -0.001185 0.002796 17 O -0.173073 -0.012234 0.008346 0.002629 -0.000064 0.006273 18 H -0.008200 -0.026691 0.022922 -0.000293 0.001783 0.000611 19 O -0.540887 -0.005896 0.107253 0.016763 0.013393 0.019210 20 O -0.077510 0.049290 -0.024092 -0.010155 -0.003173 -0.001716 13 14 15 16 17 18 1 C 0.003456 -0.000460 0.000135 0.072329 -0.014543 -0.001159 2 H -0.000132 0.000154 -0.000229 -0.002975 -0.000527 -0.001633 3 H 0.000739 -0.000237 0.000238 0.010605 0.000681 -0.000652 4 H 0.000255 -0.000080 -0.000067 0.015509 -0.001503 -0.013973 5 C 0.013968 -0.006390 0.009258 -0.181300 0.025926 -0.007894 6 H -0.001334 0.001679 0.000265 -0.140352 0.011131 0.007191 7 C -0.021054 0.010373 -0.017667 0.109383 -0.173073 -0.008200 8 H -0.000230 0.001792 -0.022735 0.041281 -0.012234 -0.026691 9 C 0.034867 -0.060618 0.012572 -0.026189 0.008346 0.022922 10 H 0.004956 -0.006497 -0.005340 -0.004950 0.002629 -0.000293 11 H 0.005631 -0.018710 -0.001812 -0.001185 -0.000064 0.001783 12 C 0.288181 0.465939 0.385693 0.002796 0.006273 0.000611 13 H 0.393822 -0.037414 0.008406 -0.006589 0.012842 -0.000520 14 H -0.037414 0.421352 0.001039 0.001192 -0.000323 0.000301 15 H 0.008406 0.001039 0.375454 -0.000802 0.003884 0.000280 16 O -0.006589 0.001192 -0.000802 8.822291 -0.181229 -0.006736 17 O 0.012842 -0.000323 0.003884 -0.181229 8.838252 0.013398 18 H -0.000520 0.000301 0.000280 -0.006736 0.013398 0.572588 19 O 0.005704 -0.002503 0.000273 0.023854 0.013002 0.028891 20 O -0.000507 0.000140 0.000402 -0.037398 0.006869 0.092933 19 20 1 C 0.069563 -0.014158 2 H -0.001858 0.002508 3 H -0.000837 -0.001127 4 H 0.027354 -0.011663 5 C -0.008809 -0.014225 6 H 0.008506 -0.000032 7 C -0.540887 -0.077510 8 H -0.005896 0.049290 9 C 0.107253 -0.024092 10 H 0.016763 -0.010155 11 H 0.013393 -0.003173 12 C 0.019210 -0.001716 13 H 0.005704 -0.000507 14 H -0.002503 0.000140 15 H 0.000273 0.000402 16 O 0.023854 -0.037398 17 O 0.013002 0.006869 18 H 0.028891 0.092933 19 O 9.030495 -0.239347 20 O -0.239347 8.747034 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020466 -0.006799 0.007146 -0.008611 0.003342 -0.001536 2 H -0.006799 0.006663 -0.001798 0.002518 0.002695 -0.003771 3 H 0.007146 -0.001798 0.002101 -0.000242 -0.003170 -0.000410 4 H -0.008611 0.002518 -0.000242 -0.004082 0.007453 -0.000711 5 C 0.003342 0.002695 -0.003170 0.007453 0.025440 -0.009344 6 H -0.001536 -0.003771 -0.000410 -0.000711 -0.009344 0.018378 7 C -0.005756 -0.000536 -0.000450 0.004258 -0.026630 -0.031749 8 H -0.001379 -0.001580 0.000169 -0.000909 0.010296 0.002131 9 C -0.002206 -0.000225 0.000042 -0.000272 0.023768 0.011872 10 H 0.000018 -0.000251 0.000028 -0.000069 0.004109 0.001066 11 H 0.000563 -0.000814 0.000021 0.000071 0.000748 0.001245 12 C -0.000128 0.000771 0.000045 0.000068 -0.001852 -0.005147 13 H -0.000101 0.000290 -0.000001 0.000027 -0.000392 -0.001532 14 H -0.000092 -0.000081 -0.000018 -0.000008 0.000812 0.000666 15 H -0.000060 0.000102 0.000013 -0.000022 -0.000989 -0.001078 16 O 0.000834 0.000529 0.000211 -0.000472 -0.000288 -0.001600 17 O 0.002783 -0.000982 -0.000316 0.000444 0.009600 0.014990 18 H 0.000974 -0.000535 0.000129 -0.000315 -0.000661 0.000697 19 O -0.000892 0.003199 -0.000175 -0.000247 0.002174 0.000955 20 O 0.001362 -0.001295 0.000128 -0.001225 -0.000228 0.001368 7 8 9 10 11 12 1 C -0.005756 -0.001379 -0.002206 0.000018 0.000563 -0.000128 2 H -0.000536 -0.001580 -0.000225 -0.000251 -0.000814 0.000771 3 H -0.000450 0.000169 0.000042 0.000028 0.000021 0.000045 4 H 0.004258 -0.000909 -0.000272 -0.000069 0.000071 0.000068 5 C -0.026630 0.010296 0.023768 0.004109 0.000748 -0.001852 6 H -0.031749 0.002131 0.011872 0.001066 0.001245 -0.005147 7 C 1.058462 -0.045834 -0.186378 -0.034791 0.004405 0.036690 8 H -0.045834 -0.060738 0.018386 0.003265 -0.000183 -0.003288 9 C -0.186378 0.018386 0.048452 0.014748 0.002260 -0.015683 10 H -0.034791 0.003265 0.014748 0.007633 -0.001064 -0.003874 11 H 0.004405 -0.000183 0.002260 -0.001064 0.004193 0.001442 12 C 0.036690 -0.003288 -0.015683 -0.003874 0.001442 0.019590 13 H 0.007886 -0.000784 -0.003935 -0.000911 0.000679 0.001032 14 H -0.006648 0.000566 0.005534 0.001183 0.000374 -0.002783 15 H 0.011864 0.000670 -0.005508 -0.000738 0.000004 0.001116 16 O 0.015672 -0.003363 -0.004208 -0.000614 -0.000066 0.000976 17 O -0.149754 -0.037305 0.023829 0.002334 0.000815 -0.008146 18 H -0.003978 0.002708 0.000919 0.000201 0.000156 -0.000225 19 O -0.119546 0.005171 0.021788 0.003893 0.000839 -0.001671 20 O -0.007448 0.002493 0.003544 0.000760 0.000436 -0.000485 13 14 15 16 17 18 1 C -0.000101 -0.000092 -0.000060 0.000834 0.002783 0.000974 2 H 0.000290 -0.000081 0.000102 0.000529 -0.000982 -0.000535 3 H -0.000001 -0.000018 0.000013 0.000211 -0.000316 0.000129 4 H 0.000027 -0.000008 -0.000022 -0.000472 0.000444 -0.000315 5 C -0.000392 0.000812 -0.000989 -0.000288 0.009600 -0.000661 6 H -0.001532 0.000666 -0.001078 -0.001600 0.014990 0.000697 7 C 0.007886 -0.006648 0.011864 0.015672 -0.149754 -0.003978 8 H -0.000784 0.000566 0.000670 -0.003363 -0.037305 0.002708 9 C -0.003935 0.005534 -0.005508 -0.004208 0.023829 0.000919 10 H -0.000911 0.001183 -0.000738 -0.000614 0.002334 0.000201 11 H 0.000679 0.000374 0.000004 -0.000066 0.000815 0.000156 12 C 0.001032 -0.002783 0.001116 0.000976 -0.008146 -0.000225 13 H 0.001149 -0.001282 0.000650 0.000124 -0.001113 -0.000038 14 H -0.001282 -0.001357 0.000000 -0.000153 0.000827 -0.000001 15 H 0.000650 0.000000 -0.000633 0.000247 -0.001949 -0.000049 16 O 0.000124 -0.000153 0.000247 0.020787 -0.019321 -0.000032 17 O -0.001113 0.000827 -0.001949 -0.019321 0.515407 0.002283 18 H -0.000038 -0.000001 -0.000049 -0.000032 0.002283 -0.001992 19 O -0.000374 0.000502 -0.000741 -0.000246 0.013766 -0.003205 20 O -0.000112 0.000002 -0.000075 -0.002935 0.001482 0.004007 19 20 1 C -0.000892 0.001362 2 H 0.003199 -0.001295 3 H -0.000175 0.000128 4 H -0.000247 -0.001225 5 C 0.002174 -0.000228 6 H 0.000955 0.001368 7 C -0.119546 -0.007448 8 H 0.005171 0.002493 9 C 0.021788 0.003544 10 H 0.003893 0.000760 11 H 0.000839 0.000436 12 C -0.001671 -0.000485 13 H -0.000374 -0.000112 14 H 0.000502 0.000002 15 H -0.000741 -0.000075 16 O -0.000246 -0.002935 17 O 0.013766 0.001482 18 H -0.003205 0.004007 19 O 0.244551 -0.017428 20 O -0.017428 0.033453 Mulliken charges and spin densities: 1 2 1 C -1.061714 0.009926 2 H 0.263481 -0.001901 3 H 0.213199 0.003453 4 H 0.325045 -0.002346 5 C 0.530145 0.046882 6 H 0.472848 -0.003511 7 C 0.799426 0.519737 8 H 0.459061 -0.109509 9 C -0.527283 -0.043273 10 H 0.227697 -0.003075 11 H 0.226799 0.016123 12 C -0.933075 0.018448 13 H 0.294953 0.001262 14 H 0.229271 -0.001955 15 H 0.250754 0.002824 16 O -0.509535 0.006080 17 O -0.559734 0.369675 18 H 0.326856 0.001043 19 O -0.564122 0.152312 20 O -0.464071 0.017803 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.259988 0.009133 5 C 1.002993 0.043372 7 C 0.799426 0.519737 9 C -0.072788 -0.030225 12 C -0.158098 0.020578 16 O -0.509535 0.006080 17 O -0.100673 0.260166 19 O -0.564122 0.152312 20 O -0.137215 0.018846 APT charges: 1 1 C -2.215922 2 H 0.546551 3 H 0.816936 4 H 0.513520 5 C 0.190815 6 H 0.740440 7 C 0.181368 8 H 0.615319 9 C -1.057189 10 H 0.666447 11 H 0.586352 12 C -2.202977 13 H 0.451221 14 H 0.961908 15 H 0.491944 16 O -0.268063 17 O -0.584510 18 H 0.502196 19 O -0.176520 20 O -0.759836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.338914 5 C 0.931255 7 C 0.181368 9 C 0.195609 12 C -0.297904 16 O -0.268063 17 O 0.030810 19 O -0.176520 20 O -0.257640 Electronic spatial extent (au): = 1255.0828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5480 Y= 0.0100 Z= 3.0762 Tot= 3.9944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1071 YY= -62.3700 ZZ= -54.7672 XY= -1.0860 XZ= 2.3838 YZ= -2.0267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3077 YY= -5.9552 ZZ= 1.6476 XY= -1.0860 XZ= 2.3838 YZ= -2.0267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4219 YYY= 0.2806 ZZZ= -0.4780 XYY= -4.7530 XXY= 1.5874 XXZ= -1.1017 XZZ= 2.9913 YZZ= 1.7950 YYZ= 6.1486 XYZ= -0.6360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.9092 YYYY= -419.8090 ZZZZ= -375.1820 XXXY= -7.1359 XXXZ= -10.4529 YYYX= -4.6793 YYYZ= -6.5129 ZZZX= 0.8853 ZZZY= -2.2547 XXYY= -210.6592 XXZZ= -192.5137 YYZZ= -136.5236 XXYZ= 0.9033 YYXZ= 4.9115 ZZXY= -2.0891 N-N= 5.158482178685D+02 E-N=-2.197797444336D+03 KE= 4.946189361372D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.210 -1.716 100.569 -3.202 6.929 92.582 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00300 3.37812 1.20540 1.12682 2 H(1) 0.00012 0.55301 0.19733 0.18446 3 H(1) 0.00212 9.49267 3.38722 3.16641 4 H(1) -0.00022 -0.99931 -0.35658 -0.33333 5 C(13) -0.01162 -13.05807 -4.65944 -4.35570 6 H(1) 0.00026 1.14328 0.40795 0.38136 7 C(13) 0.05273 59.27804 21.15188 19.77302 8 H(1) -0.01005 -44.91692 -16.02747 -14.98267 9 C(13) -0.00775 -8.71331 -3.10913 -2.90645 10 H(1) 0.00083 3.69436 1.31824 1.23231 11 H(1) 0.01087 48.58659 17.33690 16.20674 12 C(13) 0.01045 11.75192 4.19338 3.92002 13 H(1) -0.00017 -0.76722 -0.27376 -0.25592 14 H(1) 0.00012 0.54265 0.19363 0.18101 15 H(1) -0.00025 -1.13841 -0.40621 -0.37973 16 O(17) 0.04301 -26.07112 -9.30282 -8.69639 17 O(17) 0.04263 -25.84348 -9.22160 -8.62046 18 H(1) -0.00054 -2.43108 -0.86747 -0.81092 19 O(17) 0.02473 -14.98911 -5.34849 -4.99983 20 O(17) 0.00995 -6.02974 -2.15156 -2.01131 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001705 -0.009659 0.007954 2 Atom -0.003501 -0.003316 0.006818 3 Atom -0.001142 -0.000662 0.001804 4 Atom 0.001514 -0.002519 0.001004 5 Atom 0.011623 0.027451 -0.039073 6 Atom -0.005701 0.004507 0.001194 7 Atom -0.277548 -0.194851 0.472400 8 Atom -0.044629 0.054158 -0.009529 9 Atom 0.003241 -0.005734 0.002493 10 Atom 0.006174 -0.000138 -0.006036 11 Atom 0.002308 -0.004762 0.002454 12 Atom 0.011743 -0.002812 -0.008931 13 Atom 0.003170 -0.000125 -0.003044 14 Atom 0.004332 -0.002191 -0.002141 15 Atom 0.007011 -0.003759 -0.003252 16 Atom -0.094738 0.144578 -0.049841 17 Atom -0.271775 1.091771 -0.819997 18 Atom 0.004648 0.004724 -0.009372 19 Atom -0.194041 -0.364177 0.558218 20 Atom -0.136349 -0.056558 0.192907 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000648 0.014314 0.000783 2 Atom -0.000477 0.001972 0.000714 3 Atom -0.001369 0.003233 -0.001208 4 Atom 0.001121 0.005695 0.000333 5 Atom -0.069316 0.016762 -0.011410 6 Atom 0.001875 -0.002592 -0.007951 7 Atom 0.030395 0.085093 0.277555 8 Atom -0.072817 -0.039885 0.098668 9 Atom -0.004948 -0.009822 0.008395 10 Atom -0.007787 -0.001067 0.001296 11 Atom -0.002667 -0.006013 0.001976 12 Atom 0.009533 -0.001763 -0.000039 13 Atom 0.004187 -0.003014 -0.001476 14 Atom 0.000376 -0.001192 0.000254 15 Atom 0.002430 0.002700 0.001628 16 Atom -0.001736 -0.037107 -0.121911 17 Atom -1.048698 -0.051106 0.114794 18 Atom 0.001443 -0.004003 0.004517 19 Atom 0.117275 0.468572 0.276668 20 Atom -0.002987 -0.051684 -0.040773 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.318 -0.470 -0.440 0.7768 -0.1059 -0.6208 1 C(13) Bbb -0.0097 -1.301 -0.464 -0.434 0.0609 0.9938 -0.0935 Bcc 0.0195 2.619 0.934 0.874 0.6268 0.0348 0.7784 Baa -0.0043 -2.273 -0.811 -0.758 0.8158 0.5495 -0.1806 2 H(1) Bbb -0.0030 -1.579 -0.563 -0.527 -0.5503 0.8335 0.0501 Bcc 0.0072 3.851 1.374 1.285 0.1781 0.0585 0.9823 Baa -0.0033 -1.778 -0.634 -0.593 0.8484 0.2163 -0.4832 3 H(1) Bbb -0.0012 -0.616 -0.220 -0.206 -0.0127 0.9208 0.3898 Bcc 0.0045 2.394 0.854 0.799 0.5292 -0.3246 0.7840 Baa -0.0046 -2.447 -0.873 -0.816 0.6839 -0.2610 -0.6813 4 H(1) Bbb -0.0025 -1.327 -0.474 -0.443 0.1047 0.9593 -0.2623 Bcc 0.0071 3.774 1.347 1.259 0.7220 0.1081 0.6834 Baa -0.0525 -7.043 -2.513 -2.349 0.7153 0.5608 -0.4169 5 C(13) Bbb -0.0398 -5.336 -1.904 -1.780 0.2230 0.3822 0.8968 Bcc 0.0923 12.380 4.417 4.129 -0.6622 0.7345 -0.1483 Baa -0.0067 -3.583 -1.279 -1.195 0.8577 0.1940 0.4762 6 H(1) Bbb -0.0048 -2.567 -0.916 -0.856 -0.4828 0.6226 0.6159 Bcc 0.0115 6.151 2.195 2.052 0.1769 0.7581 -0.6277 Baa -0.2952 -39.616 -14.136 -13.215 0.0424 0.9381 -0.3439 7 C(13) Bbb -0.2870 -38.517 -13.744 -12.848 0.9936 -0.0756 -0.0837 Bcc 0.5823 78.133 27.880 26.062 0.1045 0.3381 0.9353 Baa -0.0897 -47.837 -17.069 -15.957 0.5993 0.6365 -0.4855 8 H(1) Bbb -0.0697 -37.167 -13.262 -12.398 0.7072 -0.1368 0.6936 Bcc 0.1593 85.004 30.331 28.354 -0.3751 0.7590 0.5322 Baa -0.0111 -1.489 -0.531 -0.497 -0.1241 0.8015 -0.5849 9 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 0.7644 0.4531 0.4586 Bcc 0.0167 2.238 0.799 0.747 -0.6326 0.3902 0.6690 Baa -0.0064 -3.418 -1.220 -1.140 -0.1687 -0.3963 0.9025 10 H(1) Bbb -0.0052 -2.754 -0.983 -0.919 0.5402 0.7287 0.4209 Bcc 0.0116 6.172 2.202 2.059 0.8244 -0.5586 -0.0911 Baa -0.0057 -3.018 -1.077 -1.007 0.3242 0.9459 0.0098 11 H(1) Bbb -0.0035 -1.874 -0.669 -0.625 0.6466 -0.2291 0.7276 Bcc 0.0092 4.892 1.745 1.632 0.6905 -0.2295 -0.6859 Baa -0.0093 -1.253 -0.447 -0.418 0.2200 -0.3158 0.9230 12 C(13) Bbb -0.0072 -0.969 -0.346 -0.323 -0.3870 0.8402 0.3798 Bcc 0.0166 2.222 0.793 0.741 0.8954 0.4408 -0.0626 Baa -0.0043 -2.288 -0.816 -0.763 0.4238 -0.1074 0.8994 13 H(1) Bbb -0.0028 -1.506 -0.537 -0.502 -0.4366 0.8457 0.3068 Bcc 0.0071 3.794 1.354 1.266 0.7936 0.5227 -0.3115 Baa -0.0026 -1.389 -0.496 -0.463 0.1653 -0.6210 0.7662 14 H(1) Bbb -0.0020 -1.044 -0.372 -0.348 0.0706 0.7823 0.6188 Bcc 0.0046 2.433 0.868 0.812 0.9837 0.0482 -0.1731 Baa -0.0052 -2.750 -0.981 -0.917 -0.0109 0.7673 -0.6411 15 H(1) Bbb -0.0032 -1.683 -0.601 -0.561 -0.3363 0.6010 0.7251 Bcc 0.0083 4.433 1.582 1.479 0.9417 0.2235 0.2515 Baa -0.1368 9.897 3.531 3.301 0.6364 0.3100 0.7064 16 O(17) Bbb -0.0672 4.865 1.736 1.623 0.7698 -0.3136 -0.5559 Bcc 0.2040 -14.762 -5.267 -4.924 0.0492 0.8975 -0.4382 Baa -0.8458 61.200 21.838 20.414 0.7741 0.4456 -0.4496 17 O(17) Bbb -0.8214 59.433 21.207 19.825 0.4171 0.1751 0.8918 Bcc 1.6671 -120.633 -43.045 -40.239 -0.4762 0.8779 0.0503 Baa -0.0118 -6.292 -2.245 -2.099 0.2502 -0.2757 0.9281 18 H(1) Bbb 0.0056 2.990 1.067 0.997 0.8421 -0.4111 -0.3491 Bcc 0.0062 3.303 1.178 1.102 0.4778 0.8689 0.1293 Baa -0.4449 32.196 11.488 10.739 0.3222 0.8633 -0.3886 19 O(17) Bbb -0.4118 29.799 10.633 9.940 0.8496 -0.4447 -0.2836 Bcc 0.8568 -61.994 -22.121 -20.679 0.4176 0.2388 0.8767 Baa -0.1453 10.511 3.751 3.506 0.9807 0.1079 0.1629 20 O(17) Bbb -0.0616 4.457 1.590 1.487 -0.1299 0.9828 0.1311 Bcc 0.2069 -14.968 -5.341 -4.993 -0.1460 -0.1497 0.9779 --------------------------------------------------------------------------------- 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 -0.001220965 0.000186181 -0.000696908 2 1 0.001998858 -0.001380008 -0.003134061 3 1 -0.002418178 0.002810488 -0.002048949 4 1 -0.002460590 -0.002486313 0.000039111 5 6 0.004259623 -0.002557680 -0.007346249 6 1 0.001484851 0.002313444 -0.000671257 7 6 0.004727222 0.009157041 0.004900901 8 1 0.006397731 -0.009710533 -0.002569852 9 6 -0.000030626 -0.001070907 -0.000739118 10 1 0.001331595 -0.003569349 0.001467778 11 1 0.000968945 -0.001209871 -0.003973414 12 6 0.000639341 0.000595068 0.000241422 13 1 -0.000198911 0.003525886 -0.001491979 14 1 0.003990859 -0.000930409 -0.001173799 15 1 0.000712058 0.000816949 0.003884459 16 8 -0.014645118 0.001302260 -0.005652093 17 8 0.002082611 0.012544445 0.016318218 18 1 -0.002773076 0.009785501 0.000975139 19 8 0.008522295 -0.010334191 -0.004315774 20 8 -0.013368525 -0.009788001 0.005986426 ------------------------------------------------------------------- Cartesian Forces: Max 0.016318218 RMS 0.005449834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017478227 RMS 0.003831176 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07460 0.00082 0.00167 0.00232 0.00500 Eigenvalues --- 0.00676 0.01354 0.02575 0.02940 0.03350 Eigenvalues --- 0.03512 0.03788 0.04302 0.04439 0.04463 Eigenvalues --- 0.04561 0.05094 0.05887 0.06389 0.07078 Eigenvalues --- 0.07377 0.09574 0.10444 0.11198 0.12073 Eigenvalues --- 0.12230 0.13165 0.14387 0.15043 0.15189 Eigenvalues --- 0.16043 0.17310 0.18895 0.19858 0.20557 Eigenvalues --- 0.23154 0.24491 0.27077 0.27583 0.29533 Eigenvalues --- 0.30002 0.31334 0.32048 0.32898 0.32991 Eigenvalues --- 0.33136 0.33177 0.33275 0.33474 0.33743 Eigenvalues --- 0.34063 0.35147 0.41075 0.54575 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.73996 0.59791 0.11792 -0.11407 -0.10019 A19 R6 A33 D27 D12 1 0.08600 -0.06588 0.06131 0.05515 0.05497 RFO step: Lambda0=7.753130380D-04 Lambda=-4.77303204D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03027095 RMS(Int)= 0.00031250 Iteration 2 RMS(Cart)= 0.00027330 RMS(Int)= 0.00006040 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07032 -0.00392 0.00000 -0.01156 -0.01156 2.05876 R2 2.06957 -0.00419 0.00000 -0.01213 -0.01213 2.05744 R3 2.06534 -0.00339 0.00000 -0.00947 -0.00947 2.05587 R4 2.87343 -0.00703 0.00000 -0.02036 -0.02036 2.85307 R5 2.07227 -0.00279 0.00000 -0.00747 -0.00747 2.06479 R6 2.93889 -0.00857 0.00000 -0.00928 -0.00916 2.92974 R7 2.72454 -0.01003 0.00000 -0.03935 -0.03939 2.68515 R8 2.55707 -0.00125 0.00000 -0.08160 -0.08157 2.47550 R9 2.86812 -0.00784 0.00000 -0.02022 -0.02022 2.84790 R10 2.59797 -0.01299 0.00000 -0.02451 -0.02451 2.57346 R11 2.40653 -0.01193 0.00000 0.04824 0.04818 2.45471 R12 2.07062 -0.00406 0.00000 -0.01163 -0.01163 2.05899 R13 2.08060 -0.00415 0.00000 -0.01204 -0.01204 2.06857 R14 2.90444 -0.00659 0.00000 -0.02134 -0.02134 2.88310 R15 2.07016 -0.00377 0.00000 -0.01101 -0.01101 2.05916 R16 2.06991 -0.00426 0.00000 -0.01251 -0.01251 2.05740 R17 2.06989 -0.00398 0.00000 -0.01134 -0.01134 2.05856 R18 2.71756 -0.01478 0.00000 -0.07641 -0.07648 2.64108 R19 1.86971 -0.01012 0.00000 -0.02661 -0.02661 1.84310 R20 2.74853 -0.01748 0.00000 -0.06728 -0.06728 2.68125 A1 1.88618 0.00061 0.00000 0.00249 0.00249 1.88867 A2 1.89315 0.00071 0.00000 0.00108 0.00106 1.89421 A3 1.91204 -0.00055 0.00000 -0.00419 -0.00420 1.90784 A4 1.90312 0.00079 0.00000 0.00267 0.00268 1.90580 A5 1.91565 -0.00050 0.00000 0.00310 0.00310 1.91875 A6 1.95239 -0.00099 0.00000 -0.00490 -0.00491 1.94748 A7 1.94357 0.00077 0.00000 0.00179 0.00164 1.94521 A8 2.04572 -0.00227 0.00000 -0.01438 -0.01451 2.03120 A9 1.90926 0.00073 0.00000 0.01335 0.01333 1.92259 A10 1.86599 0.00054 0.00000 -0.00612 -0.00614 1.85985 A11 1.89193 -0.00026 0.00000 0.00699 0.00688 1.89881 A12 1.79749 0.00054 0.00000 -0.00049 -0.00030 1.79719 A13 1.51428 -0.00187 0.00000 0.00445 0.00445 1.51873 A14 2.07569 0.00016 0.00000 -0.01901 -0.01915 2.05653 A15 2.03210 0.00011 0.00000 0.00252 0.00250 2.03460 A16 2.01573 0.00069 0.00000 -0.00904 -0.00912 2.00661 A17 1.91536 0.00020 0.00000 0.01447 0.01440 1.92976 A18 1.88572 0.00041 0.00000 0.00764 0.00768 1.89341 A19 2.34511 -0.00217 0.00000 -0.01765 -0.01759 2.32752 A20 1.88229 0.00064 0.00000 0.00239 0.00241 1.88470 A21 1.90369 0.00015 0.00000 -0.00366 -0.00366 1.90003 A22 1.98349 -0.00238 0.00000 -0.00960 -0.00961 1.97387 A23 1.85692 -0.00007 0.00000 0.00344 0.00343 1.86035 A24 1.91643 0.00088 0.00000 0.00399 0.00398 1.92041 A25 1.91650 0.00092 0.00000 0.00421 0.00417 1.92066 A26 1.95827 -0.00081 0.00000 -0.00334 -0.00335 1.95491 A27 1.91710 0.00005 0.00000 0.00510 0.00511 1.92220 A28 1.94018 -0.00068 0.00000 -0.00489 -0.00490 1.93527 A29 1.87922 0.00049 0.00000 0.00163 0.00163 1.88085 A30 1.88080 0.00056 0.00000 -0.00105 -0.00107 1.87973 A31 1.88572 0.00048 0.00000 0.00287 0.00287 1.88859 A32 1.81311 0.00048 0.00000 0.00429 0.00409 1.81721 A33 1.61631 0.00268 0.00000 0.00495 0.00479 1.62110 A34 2.00558 -0.00698 0.00000 -0.00746 -0.00746 1.99812 A35 1.82522 -0.00249 0.00000 0.01185 0.01185 1.83707 D1 -1.00937 0.00025 0.00000 0.00356 0.00357 -1.00579 D2 1.14658 -0.00017 0.00000 -0.01500 -0.01500 1.13158 D3 -3.10026 -0.00039 0.00000 -0.01498 -0.01496 -3.11522 D4 1.05903 0.00037 0.00000 0.00593 0.00594 1.06497 D5 -3.06821 -0.00005 0.00000 -0.01263 -0.01264 -3.08084 D6 -1.03186 -0.00027 0.00000 -0.01261 -0.01260 -1.04446 D7 -3.10925 0.00037 0.00000 0.00819 0.00819 -3.10106 D8 -0.95331 -0.00005 0.00000 -0.01037 -0.01039 -0.96369 D9 1.08304 -0.00027 0.00000 -0.01035 -0.01035 1.07269 D10 2.66805 -0.00021 0.00000 0.00704 0.00698 2.67503 D11 -1.56491 -0.00048 0.00000 -0.00508 -0.00512 -1.57003 D12 0.74000 0.00050 0.00000 -0.01181 -0.01184 0.72816 D13 -1.42022 -0.00040 0.00000 -0.00647 -0.00649 -1.42671 D14 0.63001 -0.00067 0.00000 -0.01860 -0.01860 0.61141 D15 2.93492 0.00031 0.00000 -0.02532 -0.02532 2.90960 D16 0.57162 -0.00024 0.00000 -0.00127 -0.00135 0.57028 D17 2.62185 -0.00051 0.00000 -0.01340 -0.01345 2.60840 D18 -1.35642 0.00047 0.00000 -0.02012 -0.02018 -1.37659 D19 -2.98823 0.00111 0.00000 0.00314 0.00309 -2.98513 D20 1.17261 -0.00011 0.00000 -0.01147 -0.01158 1.16104 D21 -0.80031 -0.00087 0.00000 -0.00710 -0.00722 -0.80753 D22 -0.24142 -0.00002 0.00000 0.01079 0.01065 -0.23077 D23 -2.34712 0.00063 0.00000 0.03189 0.03183 -2.31529 D24 1.79991 -0.00057 0.00000 0.01687 0.01688 1.81679 D25 2.86856 0.00106 0.00000 0.00505 0.00496 2.87352 D26 0.85874 0.00072 0.00000 0.00162 0.00154 0.86028 D27 -1.28581 0.00108 0.00000 0.00557 0.00547 -1.28033 D28 -1.65061 -0.00080 0.00000 -0.00644 -0.00633 -1.65694 D29 2.62276 -0.00113 0.00000 -0.00987 -0.00975 2.61301 D30 0.47821 -0.00077 0.00000 -0.00592 -0.00582 0.47239 D31 0.50125 0.00027 0.00000 0.01219 0.01217 0.51342 D32 -1.50856 -0.00006 0.00000 0.00876 0.00875 -1.49982 D33 2.63008 0.00029 0.00000 0.01271 0.01267 2.64275 D34 0.83319 -0.00199 0.00000 0.00944 0.00952 0.84272 D35 -0.84920 0.00008 0.00000 -0.00475 -0.00474 -0.85395 D36 -3.06081 -0.00121 0.00000 -0.00841 -0.00850 -3.06931 D37 -0.21421 -0.00019 0.00000 -0.01311 -0.01313 -0.22735 D38 1.03736 -0.00036 0.00000 -0.00460 -0.00460 1.03276 D39 3.12693 -0.00024 0.00000 -0.00127 -0.00127 3.12566 D40 -1.07015 -0.00003 0.00000 0.00251 0.00250 -1.06765 D41 -3.13605 -0.00052 0.00000 -0.00517 -0.00517 -3.14123 D42 -1.04648 -0.00040 0.00000 -0.00184 -0.00185 -1.04833 D43 1.03962 -0.00019 0.00000 0.00194 0.00192 1.04155 D44 -1.10014 0.00044 0.00000 0.00378 0.00380 -1.09633 D45 0.98943 0.00057 0.00000 0.00712 0.00713 0.99656 D46 3.07554 0.00077 0.00000 0.01090 0.01090 3.08644 D47 0.59036 0.00084 0.00000 0.01113 0.01106 0.60142 D48 -0.05777 -0.00099 0.00000 -0.01900 -0.01900 -0.07677 Item Value Threshold Converged? Maximum Force 0.017478 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.104903 0.001800 NO RMS Displacement 0.030317 0.001200 NO Predicted change in Energy=-2.049045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168070 -0.191827 1.890472 2 1 0 0.482127 0.209874 2.635467 3 1 0 1.715744 -1.017283 2.342194 4 1 0 1.869187 0.590767 1.608432 5 6 0 0.380018 -0.686372 0.701423 6 1 0 -0.351843 -1.443171 0.993831 7 6 0 -0.393148 0.386909 -0.107198 8 1 0 -0.280559 -0.409476 -1.141186 9 6 0 -1.808922 0.695418 0.307032 10 1 0 -2.100711 1.633223 -0.164711 11 1 0 -1.831719 0.868769 1.387617 12 6 0 -2.795472 -0.406715 -0.066733 13 1 0 -2.533583 -1.361062 0.389327 14 1 0 -3.797174 -0.142357 0.267994 15 1 0 -2.824535 -0.552247 -1.145918 16 8 0 1.255478 -1.246455 -0.267538 17 8 0 0.437916 -1.465036 -1.379789 18 1 0 1.751709 0.457491 -0.819687 19 8 0 0.255706 1.562212 -0.335661 20 8 0 1.579758 1.417530 -0.824653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089449 0.000000 3 H 1.088749 1.764578 0.000000 4 H 1.087918 1.767433 1.774197 0.000000 5 C 1.509781 2.134060 2.141447 2.161336 0.000000 6 H 2.163322 2.474477 2.504871 3.073697 1.092642 7 C 2.600582 2.884382 3.524018 2.846595 1.550350 8 H 3.367024 3.902358 4.060615 3.630743 1.976928 9 C 3.486685 3.302464 4.415710 3.902958 2.618463 10 H 4.270774 4.066690 5.279685 4.471111 3.504957 11 H 3.221251 2.710194 4.129516 3.717896 2.789463 12 C 4.425663 4.292402 5.150416 5.055709 3.279025 13 H 4.162064 4.075229 4.689205 4.967921 3.006938 14 H 5.223842 4.903204 5.954835 5.868721 4.234707 15 H 5.028963 5.080720 5.744329 5.560931 3.701327 16 O 2.403516 3.338623 2.659899 2.696532 1.420919 17 O 3.584522 4.350812 3.960617 3.899273 2.222862 18 H 2.847317 3.689342 3.489089 2.434610 2.346004 19 O 2.977370 3.272260 3.994547 2.706755 2.479340 20 O 3.182990 3.825658 3.996964 2.585964 2.862636 6 7 8 9 10 6 H 0.000000 7 C 2.136156 0.000000 8 H 2.373163 1.309976 0.000000 9 C 2.677375 1.507044 2.377819 0.000000 10 H 3.723568 2.114800 2.905009 1.089569 0.000000 11 H 2.773115 2.129823 3.230302 1.094638 1.751133 12 C 2.858383 2.530343 2.734821 1.525673 2.157230 13 H 2.265426 2.807739 2.885152 2.181976 3.075725 14 H 3.753566 3.465297 3.797857 2.157901 2.493573 15 H 3.389171 2.805815 2.547984 2.167765 2.502593 16 O 2.052615 2.326275 1.955302 3.673085 4.423475 17 O 2.501653 2.395799 1.298978 3.544180 4.185720 18 H 3.365456 2.261202 2.232735 3.742218 4.080745 19 O 3.342004 1.361816 2.196361 2.329608 2.363676 20 O 3.901484 2.338649 2.626580 3.644902 3.745383 11 12 13 14 15 11 H 0.000000 12 C 2.161207 0.000000 13 H 2.541917 1.089658 0.000000 14 H 2.477690 1.088731 1.759723 0.000000 15 H 3.069816 1.089342 1.759493 1.764421 0.000000 16 O 4.092004 4.141942 3.847284 5.199531 4.230838 17 O 4.272754 3.646773 3.459825 4.732933 3.395802 18 H 4.228746 4.689418 4.809633 5.686208 4.697660 19 O 2.794260 3.641247 4.105030 4.437993 3.823001 20 O 4.102858 4.800515 5.110175 5.704254 4.835394 16 17 18 19 20 16 O 0.000000 17 O 1.397601 0.000000 18 H 1.858641 2.394969 0.000000 19 O 2.982079 3.207434 1.921644 0.000000 20 O 2.740867 3.149788 0.975329 1.418859 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175000 -0.165922 1.888103 2 1 0 0.491850 0.249605 2.628064 3 1 0 1.719798 -0.987000 2.351139 4 1 0 1.879043 0.609437 1.593639 5 6 0 0.383135 -0.674479 0.707528 6 1 0 -0.351526 -1.423762 1.012021 7 6 0 -0.386609 0.390124 -0.115697 8 1 0 -0.278906 -0.421823 -1.138037 9 6 0 -1.800456 0.710745 0.295908 10 1 0 -2.088920 1.642769 -0.189149 11 1 0 -1.820957 0.900030 1.373862 12 6 0 -2.792235 -0.392516 -0.060278 13 1 0 -2.533763 -1.341181 0.409382 14 1 0 -3.792317 -0.118983 0.271910 15 1 0 -2.823473 -0.553742 -1.137170 16 8 0 1.254803 -1.252469 -0.254310 17 8 0 0.434715 -1.483841 -1.362107 18 1 0 1.757502 0.441049 -0.832098 19 8 0 0.266923 1.559156 -0.362282 20 8 0 1.589641 1.401640 -0.850920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8635954 1.3144469 1.1902427 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.8147346866 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.8021198295 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007901 -0.000828 0.003407 Ang= 0.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -497.812203968 A.U. after 17 cycles NFock= 17 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.000110830 0.000005562 0.000079065 2 1 -0.000002008 0.000058965 -0.000039762 3 1 -0.000003164 -0.000010911 0.000059969 4 1 0.000005925 -0.000059447 0.000094949 5 6 -0.000294512 0.000295448 0.000808962 6 1 -0.000020001 0.000128115 0.000048165 7 6 -0.000507652 -0.000147650 0.000088091 8 1 0.000243192 0.000136072 -0.000320543 9 6 -0.000148007 -0.000047321 0.000151752 10 1 0.000011586 -0.000009066 -0.000041821 11 1 0.000013407 -0.000000443 0.000017246 12 6 -0.000098679 -0.000010334 0.000020408 13 1 -0.000006326 -0.000001446 -0.000012295 14 1 -0.000031786 -0.000006495 -0.000000244 15 1 0.000026416 -0.000029493 -0.000006978 16 8 0.000757629 0.000071327 0.000298358 17 8 -0.000482059 -0.000991539 -0.001340855 18 1 0.000231612 -0.000269871 0.000030374 19 8 -0.001328158 0.000768518 0.000950842 20 8 0.001521755 0.000120009 -0.000885683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521755 RMS 0.000439700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943790 RMS 0.000288102 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.07669 0.00081 0.00157 0.00232 0.00487 Eigenvalues --- 0.00640 0.01355 0.02573 0.02925 0.03344 Eigenvalues --- 0.03511 0.03785 0.04302 0.04439 0.04462 Eigenvalues --- 0.04561 0.05096 0.05881 0.06398 0.07077 Eigenvalues --- 0.07372 0.09572 0.10459 0.11197 0.12073 Eigenvalues --- 0.12230 0.13173 0.14387 0.15051 0.15205 Eigenvalues --- 0.16043 0.17385 0.18936 0.19990 0.20914 Eigenvalues --- 0.23154 0.24823 0.27185 0.27627 0.29527 Eigenvalues --- 0.30071 0.31602 0.32338 0.32899 0.32995 Eigenvalues --- 0.33135 0.33176 0.33278 0.33479 0.33754 Eigenvalues --- 0.34070 0.35145 0.41072 0.55029 Eigenvectors required to have negative eigenvalues: R11 R8 A13 R18 D34 1 -0.74061 0.59374 -0.11600 0.11595 -0.10548 A19 R6 A33 D12 D27 1 0.08440 -0.06853 0.06696 0.05748 0.05534 RFO step: Lambda0=1.222797843D-07 Lambda=-6.07816943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01064178 RMS(Int)= 0.00011894 Iteration 2 RMS(Cart)= 0.00016651 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00000 0.00000 0.00007 0.00007 2.05883 R2 2.05744 0.00003 0.00000 -0.00011 -0.00011 2.05733 R3 2.05587 -0.00006 0.00000 -0.00013 -0.00013 2.05573 R4 2.85307 0.00021 0.00000 0.00018 0.00018 2.85325 R5 2.06479 -0.00006 0.00000 -0.00043 -0.00043 2.06437 R6 2.92974 0.00017 0.00000 0.00114 0.00114 2.93087 R7 2.68515 0.00079 0.00000 0.00199 0.00200 2.68715 R8 2.47550 0.00078 0.00000 0.00618 0.00618 2.48167 R9 2.84790 0.00023 0.00000 0.00064 0.00064 2.84854 R10 2.57346 0.00072 0.00000 0.00086 0.00086 2.57432 R11 2.45471 0.00052 0.00000 -0.00033 -0.00033 2.45438 R12 2.05899 0.00001 0.00000 -0.00002 -0.00002 2.05896 R13 2.06857 0.00002 0.00000 0.00002 0.00002 2.06859 R14 2.88310 0.00011 0.00000 0.00029 0.00029 2.88340 R15 2.05916 0.00000 0.00000 -0.00012 -0.00012 2.05903 R16 2.05740 0.00003 0.00000 -0.00001 -0.00001 2.05739 R17 2.05856 0.00001 0.00000 -0.00004 -0.00004 2.05852 R18 2.64108 0.00117 0.00000 0.00343 0.00344 2.64452 R19 1.84310 0.00030 0.00000 0.00076 0.00076 1.84386 R20 2.68125 0.00194 0.00000 0.00832 0.00832 2.68958 A1 1.88867 0.00000 0.00000 0.00038 0.00038 1.88905 A2 1.89421 -0.00005 0.00000 -0.00163 -0.00163 1.89259 A3 1.90784 -0.00005 0.00000 -0.00092 -0.00092 1.90691 A4 1.90580 -0.00006 0.00000 0.00009 0.00009 1.90588 A5 1.91875 0.00003 0.00000 0.00113 0.00113 1.91988 A6 1.94748 0.00013 0.00000 0.00091 0.00091 1.94839 A7 1.94521 -0.00008 0.00000 -0.00075 -0.00076 1.94446 A8 2.03120 0.00015 0.00000 -0.00031 -0.00029 2.03091 A9 1.92259 0.00010 0.00000 0.00023 0.00024 1.92283 A10 1.85985 -0.00007 0.00000 -0.00027 -0.00027 1.85958 A11 1.89881 0.00002 0.00000 0.00106 0.00107 1.89988 A12 1.79719 -0.00013 0.00000 0.00020 0.00019 1.79738 A13 1.51873 0.00013 0.00000 0.00063 0.00061 1.51934 A14 2.05653 -0.00019 0.00000 -0.00181 -0.00180 2.05473 A15 2.03460 0.00006 0.00000 -0.00244 -0.00244 2.03216 A16 2.00661 0.00000 0.00000 0.00145 0.00145 2.00806 A17 1.92976 -0.00002 0.00000 0.00158 0.00159 1.93135 A18 1.89341 0.00004 0.00000 0.00092 0.00091 1.89431 A19 2.32752 0.00029 0.00000 0.00070 0.00065 2.32816 A20 1.88470 -0.00005 0.00000 -0.00065 -0.00065 1.88405 A21 1.90003 -0.00002 0.00000 0.00005 0.00005 1.90008 A22 1.97387 0.00008 0.00000 0.00048 0.00048 1.97435 A23 1.86035 0.00003 0.00000 0.00042 0.00042 1.86077 A24 1.92041 -0.00002 0.00000 -0.00033 -0.00033 1.92008 A25 1.92066 -0.00003 0.00000 0.00002 0.00002 1.92068 A26 1.95491 0.00001 0.00000 0.00039 0.00039 1.95530 A27 1.92220 0.00003 0.00000 -0.00019 -0.00019 1.92201 A28 1.93527 -0.00001 0.00000 0.00003 0.00003 1.93530 A29 1.88085 -0.00001 0.00000 -0.00010 -0.00010 1.88076 A30 1.87973 -0.00002 0.00000 -0.00040 -0.00040 1.87933 A31 1.88859 0.00000 0.00000 0.00026 0.00026 1.88885 A32 1.81721 0.00029 0.00000 0.00023 0.00023 1.81743 A33 1.62110 -0.00051 0.00000 -0.00267 -0.00270 1.61840 A34 1.99812 0.00043 0.00000 -0.00269 -0.00269 1.99544 A35 1.83707 0.00029 0.00000 -0.00089 -0.00089 1.83618 D1 -1.00579 -0.00001 0.00000 -0.02348 -0.02348 -1.02927 D2 1.13158 -0.00005 0.00000 -0.02472 -0.02471 1.10687 D3 -3.11522 -0.00004 0.00000 -0.02448 -0.02449 -3.13971 D4 1.06497 -0.00002 0.00000 -0.02290 -0.02290 1.04207 D5 -3.08084 -0.00006 0.00000 -0.02414 -0.02413 -3.10498 D6 -1.04446 -0.00005 0.00000 -0.02390 -0.02391 -1.06837 D7 -3.10106 0.00001 0.00000 -0.02142 -0.02142 -3.12248 D8 -0.96369 -0.00003 0.00000 -0.02265 -0.02265 -0.98634 D9 1.07269 -0.00002 0.00000 -0.02242 -0.02242 1.05027 D10 2.67503 0.00000 0.00000 -0.00624 -0.00624 2.66879 D11 -1.57003 0.00003 0.00000 -0.00460 -0.00460 -1.57463 D12 0.72816 -0.00005 0.00000 -0.00800 -0.00799 0.72017 D13 -1.42671 -0.00006 0.00000 -0.00767 -0.00767 -1.43438 D14 0.61141 -0.00002 0.00000 -0.00603 -0.00603 0.60538 D15 2.90960 -0.00011 0.00000 -0.00943 -0.00942 2.90018 D16 0.57028 -0.00012 0.00000 -0.00650 -0.00650 0.56378 D17 2.60840 -0.00009 0.00000 -0.00486 -0.00486 2.60354 D18 -1.37659 -0.00017 0.00000 -0.00826 -0.00826 -1.38485 D19 -2.98513 -0.00013 0.00000 -0.00131 -0.00130 -2.98643 D20 1.16104 -0.00011 0.00000 -0.00121 -0.00121 1.15983 D21 -0.80753 0.00002 0.00000 -0.00143 -0.00141 -0.80895 D22 -0.23077 0.00002 0.00000 0.01629 0.01630 -0.21446 D23 -2.31529 0.00016 0.00000 0.01771 0.01772 -2.29757 D24 1.81679 0.00013 0.00000 0.01413 0.01413 1.83092 D25 2.87352 -0.00003 0.00000 0.01022 0.01023 2.88375 D26 0.86028 -0.00002 0.00000 0.01004 0.01005 0.87033 D27 -1.28033 -0.00003 0.00000 0.00966 0.00966 -1.27067 D28 -1.65694 0.00003 0.00000 0.01088 0.01087 -1.64606 D29 2.61301 0.00004 0.00000 0.01070 0.01069 2.62370 D30 0.47239 0.00003 0.00000 0.01032 0.01031 0.48270 D31 0.51342 0.00003 0.00000 0.01474 0.01474 0.52816 D32 -1.49982 0.00003 0.00000 0.01456 0.01456 -1.48525 D33 2.64275 0.00002 0.00000 0.01418 0.01418 2.65693 D34 0.84272 0.00025 0.00000 0.02466 0.02465 0.86737 D35 -0.85395 0.00007 0.00000 0.02411 0.02412 -0.82983 D36 -3.06931 0.00007 0.00000 0.02049 0.02049 -3.04881 D37 -0.22735 0.00003 0.00000 -0.01746 -0.01745 -0.24479 D38 1.03276 0.00001 0.00000 0.00739 0.00739 1.04015 D39 3.12566 0.00002 0.00000 0.00739 0.00739 3.13305 D40 -1.06765 0.00003 0.00000 0.00761 0.00761 -1.06004 D41 -3.14123 -0.00001 0.00000 0.00665 0.00665 -3.13458 D42 -1.04833 0.00000 0.00000 0.00665 0.00665 -1.04168 D43 1.04155 0.00001 0.00000 0.00687 0.00687 1.04841 D44 -1.09633 -0.00001 0.00000 0.00698 0.00698 -1.08936 D45 0.99656 0.00000 0.00000 0.00698 0.00698 1.00354 D46 3.08644 0.00002 0.00000 0.00720 0.00720 3.09364 D47 0.60142 -0.00009 0.00000 0.00776 0.00775 0.60918 D48 -0.07677 -0.00016 0.00000 -0.03928 -0.03928 -0.11604 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.040076 0.001800 NO RMS Displacement 0.010665 0.001200 NO Predicted change in Energy=-3.068488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167473 -0.195961 1.889760 2 1 0 0.483677 0.228133 2.624296 3 1 0 1.694536 -1.027198 2.355056 4 1 0 1.886324 0.569829 1.606511 5 6 0 0.378323 -0.686201 0.699535 6 1 0 -0.355527 -1.441046 0.991156 7 6 0 -0.392813 0.391248 -0.106630 8 1 0 -0.275107 -0.400626 -1.147635 9 6 0 -1.810065 0.695752 0.306745 10 1 0 -2.105168 1.630401 -0.169153 11 1 0 -1.833411 0.873367 1.386635 12 6 0 -2.792942 -0.411358 -0.062597 13 1 0 -2.532071 -1.361458 0.402666 14 1 0 -3.796687 -0.145735 0.264917 15 1 0 -2.816194 -0.566284 -1.140595 16 8 0 1.252965 -1.246611 -0.271529 17 8 0 0.433508 -1.462864 -1.385128 18 1 0 1.755872 0.464603 -0.815734 19 8 0 0.257834 1.568505 -0.322297 20 8 0 1.577520 1.423695 -0.835266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089484 0.000000 3 H 1.088692 1.764801 0.000000 4 H 1.087847 1.766369 1.774146 0.000000 5 C 1.509877 2.133497 2.142299 2.162009 0.000000 6 H 2.162696 2.481445 2.496849 3.073788 1.092415 7 C 2.600939 2.872768 3.525466 2.856783 1.550951 8 H 3.368783 3.898533 4.067055 3.633027 1.980041 9 C 3.488098 3.294080 4.409803 3.920273 2.617847 10 H 4.276085 4.058550 5.279414 4.495532 3.505566 11 H 3.225198 2.705000 4.122669 3.738570 2.792155 12 C 4.420745 4.285391 5.134371 5.064008 3.273119 13 H 4.154089 4.069051 4.667737 4.970043 3.002415 14 H 5.223555 4.901832 5.941312 5.882900 4.232222 15 H 5.018944 5.068989 5.725269 5.563364 3.688550 16 O 2.404650 3.339532 2.672466 2.688425 1.421978 17 O 3.587289 4.351720 3.971017 3.897745 2.225324 18 H 2.846446 3.675351 3.504731 2.428037 2.349048 19 O 2.972202 3.244998 3.996249 2.714707 2.478378 20 O 3.196435 3.820266 4.024764 2.605134 2.871471 6 7 8 9 10 6 H 0.000000 7 C 2.136311 0.000000 8 H 2.379784 1.313244 0.000000 9 C 2.673949 1.507384 2.381882 0.000000 10 H 3.720397 2.114609 2.903726 1.089557 0.000000 11 H 2.774357 2.130165 3.236340 1.094648 1.751408 12 C 2.848095 2.531153 2.741700 1.525828 2.157120 13 H 2.256102 2.812079 2.901813 2.182339 3.075784 14 H 3.747911 3.465942 3.802867 2.157896 2.490845 15 H 3.371121 2.803342 2.546491 2.167907 2.504932 16 O 2.054123 2.327736 1.954036 3.672782 4.423204 17 O 2.503952 2.398978 1.298803 3.543399 4.182316 18 H 3.369622 2.263858 2.232410 3.745570 4.084701 19 O 3.340474 1.362273 2.200610 2.331008 2.368769 20 O 3.908866 2.340741 2.618768 3.648264 3.748150 11 12 13 14 15 11 H 0.000000 12 C 2.161363 0.000000 13 H 2.539836 1.089593 0.000000 14 H 2.480176 1.088726 1.759606 0.000000 15 H 3.070074 1.089323 1.759171 1.764566 0.000000 16 O 4.095061 4.136504 3.846326 5.196026 4.216180 17 O 4.275461 3.642078 3.464267 4.727793 3.379973 18 H 4.230894 4.693211 4.817203 5.689572 4.698090 19 O 2.788722 3.646167 4.110210 4.441011 3.831003 20 O 4.107817 4.802643 5.116473 5.705753 4.833008 16 17 18 19 20 16 O 0.000000 17 O 1.399420 0.000000 18 H 1.864759 2.405823 0.000000 19 O 2.986258 3.217090 1.925149 0.000000 20 O 2.748394 3.153305 0.975730 1.423264 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169325 -0.177581 1.890963 2 1 0 0.487811 0.261368 2.618864 3 1 0 1.689517 -1.006499 2.367979 4 1 0 1.894285 0.578951 1.598554 5 6 0 0.378015 -0.677648 0.706273 6 1 0 -0.361873 -1.423012 1.006887 7 6 0 -0.383954 0.394758 -0.115186 8 1 0 -0.270898 -0.411743 -1.145421 9 6 0 -1.799396 0.715376 0.292166 10 1 0 -2.086842 1.645811 -0.196506 11 1 0 -1.822774 0.907499 1.369569 12 6 0 -2.790118 -0.389123 -0.063786 13 1 0 -2.537006 -1.334891 0.414410 14 1 0 -3.792248 -0.111631 0.258795 15 1 0 -2.813168 -0.558183 -1.139663 16 8 0 1.249641 -1.257475 -0.256063 17 8 0 0.429993 -1.482342 -1.367814 18 1 0 1.766121 0.442525 -0.822257 19 8 0 0.275819 1.564120 -0.345577 20 8 0 1.595027 1.402587 -0.854769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8573146 1.3148193 1.1896096 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.4506442531 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.4380139851 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001487 0.000827 0.001522 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -497.812229328 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000001208 0.000003029 -0.000007421 2 1 -0.000004715 -0.000010354 0.000020953 3 1 0.000027659 -0.000007967 -0.000004487 4 1 0.000017947 0.000022314 -0.000019303 5 6 -0.000016645 0.000078060 -0.000051046 6 1 0.000031445 -0.000039159 -0.000021823 7 6 0.000004601 -0.000097218 -0.000024584 8 1 -0.000093625 -0.000014332 0.000104576 9 6 0.000034803 0.000021245 -0.000012476 10 1 -0.000004529 0.000020899 -0.000000323 11 1 -0.000016332 0.000016027 0.000015243 12 6 0.000010304 -0.000005638 -0.000020477 13 1 -0.000017737 -0.000007881 0.000009955 14 1 -0.000014531 0.000007624 0.000006982 15 1 -0.000012915 0.000003733 -0.000016545 16 8 -0.000148171 -0.000106883 -0.000117695 17 8 0.000203315 0.000115003 0.000131586 18 1 -0.000038643 0.000012973 0.000066054 19 8 0.000392645 -0.000030650 -0.000198893 20 8 -0.000353668 0.000019175 0.000139725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392645 RMS 0.000092578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443054 RMS 0.000058387 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07680 0.00071 0.00152 0.00232 0.00470 Eigenvalues --- 0.00682 0.01355 0.02576 0.02940 0.03346 Eigenvalues --- 0.03514 0.03789 0.04302 0.04439 0.04463 Eigenvalues --- 0.04561 0.05096 0.05877 0.06396 0.07077 Eigenvalues --- 0.07371 0.09578 0.10459 0.11197 0.12073 Eigenvalues --- 0.12230 0.13171 0.14389 0.15052 0.15205 Eigenvalues --- 0.16043 0.17386 0.18935 0.19983 0.20894 Eigenvalues --- 0.23147 0.24817 0.27179 0.27622 0.29534 Eigenvalues --- 0.30069 0.31595 0.32316 0.32899 0.32995 Eigenvalues --- 0.33135 0.33176 0.33278 0.33479 0.33755 Eigenvalues --- 0.34072 0.35160 0.41074 0.54999 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74017 0.59412 0.11657 -0.11590 -0.10612 A19 R6 A33 D12 D18 1 0.08441 -0.06864 0.06619 0.05811 0.05570 RFO step: Lambda0=3.700841483D-08 Lambda=-2.99984814D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234372 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00001 0.00000 0.00000 0.00000 2.05883 R2 2.05733 0.00002 0.00000 0.00007 0.00007 2.05740 R3 2.05573 0.00003 0.00000 0.00009 0.00009 2.05583 R4 2.85325 0.00001 0.00000 0.00012 0.00012 2.85337 R5 2.06437 0.00000 0.00000 0.00004 0.00004 2.06440 R6 2.93087 -0.00001 0.00000 -0.00028 -0.00028 2.93059 R7 2.68715 -0.00003 0.00000 0.00028 0.00028 2.68743 R8 2.48167 -0.00008 0.00000 -0.00053 -0.00053 2.48115 R9 2.84854 0.00003 0.00000 -0.00004 -0.00004 2.84850 R10 2.57432 0.00000 0.00000 0.00026 0.00026 2.57458 R11 2.45438 0.00001 0.00000 -0.00014 -0.00014 2.45424 R12 2.05896 0.00002 0.00000 0.00005 0.00005 2.05902 R13 2.06859 0.00002 0.00000 0.00004 0.00004 2.06863 R14 2.88340 0.00003 0.00000 0.00008 0.00008 2.88348 R15 2.05903 0.00001 0.00000 0.00005 0.00005 2.05908 R16 2.05739 0.00002 0.00000 0.00006 0.00006 2.05746 R17 2.05852 0.00002 0.00000 0.00004 0.00004 2.05857 R18 2.64452 -0.00021 0.00000 -0.00058 -0.00058 2.64395 R19 1.84386 -0.00002 0.00000 0.00010 0.00010 1.84397 R20 2.68958 -0.00044 0.00000 -0.00169 -0.00169 2.68789 A1 1.88905 0.00000 0.00000 -0.00002 -0.00002 1.88904 A2 1.89259 0.00001 0.00000 0.00023 0.00023 1.89282 A3 1.90691 0.00002 0.00000 0.00028 0.00028 1.90719 A4 1.90588 0.00000 0.00000 -0.00017 -0.00017 1.90571 A5 1.91988 0.00000 0.00000 -0.00022 -0.00022 1.91966 A6 1.94839 -0.00002 0.00000 -0.00009 -0.00009 1.94830 A7 1.94446 0.00002 0.00000 0.00030 0.00030 1.94476 A8 2.03091 -0.00001 0.00000 0.00024 0.00024 2.03115 A9 1.92283 -0.00002 0.00000 -0.00057 -0.00057 1.92226 A10 1.85958 0.00001 0.00000 0.00043 0.00043 1.86001 A11 1.89988 -0.00003 0.00000 -0.00038 -0.00038 1.89950 A12 1.79738 0.00002 0.00000 -0.00007 -0.00007 1.79731 A13 1.51934 -0.00004 0.00000 -0.00016 -0.00016 1.51918 A14 2.05473 0.00010 0.00000 0.00071 0.00071 2.05544 A15 2.03216 -0.00005 0.00000 -0.00024 -0.00024 2.03192 A16 2.00806 0.00002 0.00000 0.00048 0.00048 2.00854 A17 1.93135 0.00000 0.00000 -0.00058 -0.00058 1.93077 A18 1.89431 -0.00003 0.00000 -0.00023 -0.00023 1.89408 A19 2.32816 0.00001 0.00000 0.00027 0.00026 2.32843 A20 1.88405 -0.00002 0.00000 -0.00013 -0.00013 1.88392 A21 1.90008 0.00000 0.00000 0.00023 0.00023 1.90031 A22 1.97435 0.00005 0.00000 0.00012 0.00012 1.97447 A23 1.86077 0.00000 0.00000 -0.00014 -0.00014 1.86063 A24 1.92008 -0.00002 0.00000 -0.00007 -0.00007 1.92000 A25 1.92068 -0.00001 0.00000 -0.00002 -0.00002 1.92066 A26 1.95530 0.00002 0.00000 0.00004 0.00004 1.95534 A27 1.92201 -0.00001 0.00000 -0.00008 -0.00008 1.92193 A28 1.93530 0.00001 0.00000 0.00005 0.00005 1.93535 A29 1.88076 -0.00001 0.00000 -0.00009 -0.00009 1.88067 A30 1.87933 0.00000 0.00000 0.00015 0.00015 1.87949 A31 1.88885 0.00000 0.00000 -0.00008 -0.00008 1.88877 A32 1.81743 0.00000 0.00000 0.00048 0.00048 1.81791 A33 1.61840 0.00003 0.00000 0.00044 0.00044 1.61884 A34 1.99544 -0.00013 0.00000 0.00040 0.00040 1.99583 A35 1.83618 -0.00011 0.00000 0.00002 0.00002 1.83620 D1 -1.02927 -0.00001 0.00000 0.00436 0.00436 -1.02492 D2 1.10687 0.00002 0.00000 0.00538 0.00538 1.11225 D3 -3.13971 0.00002 0.00000 0.00502 0.00502 -3.13469 D4 1.04207 -0.00001 0.00000 0.00437 0.00437 1.04644 D5 -3.10498 0.00003 0.00000 0.00540 0.00540 -3.09958 D6 -1.06837 0.00003 0.00000 0.00504 0.00504 -1.06333 D7 -3.12248 -0.00002 0.00000 0.00394 0.00394 -3.11854 D8 -0.98634 0.00001 0.00000 0.00497 0.00497 -0.98137 D9 1.05027 0.00002 0.00000 0.00461 0.00461 1.05487 D10 2.66879 -0.00004 0.00000 0.00038 0.00038 2.66918 D11 -1.57463 -0.00002 0.00000 0.00100 0.00099 -1.57363 D12 0.72017 -0.00001 0.00000 0.00115 0.00115 0.72132 D13 -1.43438 -0.00001 0.00000 0.00130 0.00130 -1.43308 D14 0.60538 0.00001 0.00000 0.00191 0.00191 0.60729 D15 2.90018 0.00002 0.00000 0.00207 0.00207 2.90225 D16 0.56378 -0.00003 0.00000 0.00102 0.00102 0.56479 D17 2.60354 0.00000 0.00000 0.00163 0.00163 2.60516 D18 -1.38485 0.00001 0.00000 0.00178 0.00178 -1.38307 D19 -2.98643 0.00002 0.00000 0.00105 0.00105 -2.98538 D20 1.15983 0.00003 0.00000 0.00129 0.00129 1.16112 D21 -0.80895 0.00001 0.00000 0.00098 0.00099 -0.80796 D22 -0.21446 0.00000 0.00000 -0.00406 -0.00406 -0.21853 D23 -2.29757 -0.00009 0.00000 -0.00487 -0.00487 -2.30245 D24 1.83092 -0.00007 0.00000 -0.00446 -0.00446 1.82646 D25 2.88375 -0.00002 0.00000 -0.00198 -0.00198 2.88177 D26 0.87033 -0.00001 0.00000 -0.00186 -0.00186 0.86847 D27 -1.27067 -0.00002 0.00000 -0.00209 -0.00209 -1.27276 D28 -1.64606 0.00000 0.00000 -0.00148 -0.00148 -1.64754 D29 2.62370 0.00001 0.00000 -0.00136 -0.00136 2.62234 D30 0.48270 0.00000 0.00000 -0.00159 -0.00159 0.48111 D31 0.52816 -0.00001 0.00000 -0.00208 -0.00208 0.52609 D32 -1.48525 0.00000 0.00000 -0.00196 -0.00196 -1.48722 D33 2.65693 -0.00002 0.00000 -0.00219 -0.00219 2.65474 D34 0.86737 -0.00011 0.00000 -0.00185 -0.00185 0.86552 D35 -0.82983 -0.00004 0.00000 -0.00123 -0.00123 -0.83106 D36 -3.04881 -0.00004 0.00000 -0.00127 -0.00127 -3.05008 D37 -0.24479 0.00000 0.00000 0.00472 0.00472 -0.24007 D38 1.04015 0.00002 0.00000 0.00006 0.00006 1.04021 D39 3.13305 0.00001 0.00000 -0.00008 -0.00008 3.13297 D40 -1.06004 0.00000 0.00000 -0.00020 -0.00020 -1.06024 D41 -3.13458 0.00001 0.00000 -0.00008 -0.00008 -3.13466 D42 -1.04168 0.00001 0.00000 -0.00022 -0.00022 -1.04190 D43 1.04841 0.00000 0.00000 -0.00034 -0.00034 1.04807 D44 -1.08936 -0.00001 0.00000 -0.00031 -0.00031 -1.08967 D45 1.00354 -0.00001 0.00000 -0.00045 -0.00045 1.00309 D46 3.09364 -0.00002 0.00000 -0.00057 -0.00057 3.09307 D47 0.60918 -0.00002 0.00000 -0.00254 -0.00254 0.60664 D48 -0.11604 -0.00009 0.00000 -0.00147 -0.00147 -0.11751 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009744 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-1.481421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167867 -0.195242 1.889788 2 1 0 0.483777 0.223931 2.626874 3 1 0 1.699692 -1.025283 2.351879 4 1 0 1.882841 0.574330 1.606790 5 6 0 0.378637 -0.686345 0.699891 6 1 0 -0.354204 -1.442195 0.991519 7 6 0 -0.393225 0.390065 -0.106684 8 1 0 -0.275609 -0.402551 -1.146783 9 6 0 -1.810185 0.695626 0.306830 10 1 0 -2.104313 1.630830 -0.168645 11 1 0 -1.833617 0.872845 1.386805 12 6 0 -2.794244 -0.410262 -0.063194 13 1 0 -2.534414 -1.360947 0.401516 14 1 0 -3.797695 -0.143757 0.264613 15 1 0 -2.817859 -0.564403 -1.141321 16 8 0 1.254083 -1.246212 -0.270979 17 8 0 0.436032 -1.462462 -1.385229 18 1 0 1.756131 0.463125 -0.813026 19 8 0 0.257534 1.567073 -0.324233 20 8 0 1.576816 1.422025 -0.835698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089487 0.000000 3 H 1.088730 1.764825 0.000000 4 H 1.087896 1.766560 1.774110 0.000000 5 C 1.509941 2.133757 2.142226 2.162035 0.000000 6 H 2.162979 2.480438 2.498577 3.073972 1.092434 7 C 2.601056 2.875599 3.525343 2.854894 1.550803 8 H 3.368585 3.899953 4.065741 3.632543 1.979591 9 C 3.488294 3.296568 4.411688 3.917020 2.618259 10 H 4.275378 4.061097 5.280004 4.490631 3.505524 11 H 3.225323 2.707245 4.125353 3.734912 2.792310 12 C 4.422522 4.287667 5.138706 5.062944 3.275011 13 H 4.157007 4.071060 4.673782 4.970928 3.004993 14 H 5.225002 4.903720 5.946010 5.880950 4.233865 15 H 5.020947 5.071643 5.729147 5.562860 3.690869 16 O 2.404347 3.339497 2.669599 2.689930 1.422127 17 O 3.587083 4.352375 3.969123 3.897942 2.225618 18 H 2.843362 3.675461 3.497880 2.425681 2.346847 19 O 2.972600 3.250270 3.995211 2.712197 2.478182 20 O 3.195476 3.823555 4.020580 2.603456 2.870347 6 7 8 9 10 6 H 0.000000 7 C 2.136527 0.000000 8 H 2.378944 1.312966 0.000000 9 C 2.675623 1.507361 2.381997 0.000000 10 H 3.721874 2.114512 2.904402 1.089585 0.000000 11 H 2.775667 2.130333 3.236216 1.094670 1.751355 12 C 2.851509 2.531266 2.741852 1.525871 2.157124 13 H 2.260093 2.812294 2.901371 2.182423 3.075842 14 H 3.751261 3.466012 3.803170 2.157902 2.490866 15 H 3.374777 2.803628 2.547403 2.167999 2.504854 16 O 2.053995 2.327663 1.954164 3.673464 4.423423 17 O 2.504758 2.398791 1.298730 3.544841 4.183526 18 H 3.367513 2.263623 2.233553 3.745229 4.084335 19 O 3.340826 1.362411 2.200056 2.330905 2.367825 20 O 3.907853 2.340399 2.618651 3.647574 3.746902 11 12 13 14 15 11 H 0.000000 12 C 2.161404 0.000000 13 H 2.540027 1.089619 0.000000 14 H 2.479999 1.088759 1.759595 0.000000 15 H 3.070152 1.089346 1.759310 1.764560 0.000000 16 O 4.095430 4.138954 3.849431 5.198339 4.219368 17 O 4.276581 3.645489 3.467897 4.731322 3.384347 18 H 4.230062 4.693716 4.817793 5.689868 4.699466 19 O 2.789716 3.645730 4.110351 4.440558 3.829995 20 O 4.107575 4.802105 5.116429 5.705061 4.832439 16 17 18 19 20 16 O 0.000000 17 O 1.399116 0.000000 18 H 1.862176 2.403740 0.000000 19 O 2.985049 3.214912 1.924426 0.000000 20 O 2.746371 3.150181 0.975785 1.422372 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169824 -0.176115 1.891057 2 1 0 0.487468 0.256773 2.621796 3 1 0 1.695819 -1.003494 2.364456 4 1 0 1.889996 0.585250 1.599176 5 6 0 0.379004 -0.677456 0.706497 6 1 0 -0.358959 -1.424876 1.006807 7 6 0 -0.385035 0.393360 -0.114836 8 1 0 -0.271119 -0.413252 -1.144535 9 6 0 -1.800556 0.713113 0.292835 10 1 0 -2.088179 1.643976 -0.194978 11 1 0 -1.824226 0.904309 1.370418 12 6 0 -2.791111 -0.391213 -0.064302 13 1 0 -2.537870 -1.337478 0.412900 14 1 0 -3.793270 -0.114214 0.258722 15 1 0 -2.814345 -0.559014 -1.140396 16 8 0 1.252117 -1.255226 -0.255948 17 8 0 0.434117 -1.480593 -1.368427 18 1 0 1.765624 0.443825 -0.819183 19 8 0 0.273412 1.563362 -0.346580 20 8 0 1.592394 1.403465 -0.854381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8585283 1.3140801 1.1896915 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.4862324273 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.4736077412 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000030 -0.000657 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812230675 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000002782 -0.000002539 -0.000003375 2 1 -0.000001360 -0.000002039 0.000001186 3 1 0.000001723 0.000000608 -0.000000945 4 1 -0.000001831 -0.000002664 0.000012337 5 6 0.000005078 -0.000008354 -0.000016523 6 1 -0.000007298 0.000001707 0.000001414 7 6 0.000013898 -0.000001570 -0.000017264 8 1 -0.000014823 0.000013949 0.000012525 9 6 0.000000428 -0.000000274 0.000000537 10 1 0.000002060 0.000001494 -0.000000317 11 1 -0.000000925 0.000000158 -0.000000400 12 6 0.000001033 0.000002092 -0.000000570 13 1 0.000004423 -0.000000867 0.000001397 14 1 0.000000273 0.000000934 0.000000508 15 1 -0.000000709 0.000001679 -0.000000314 16 8 0.000001371 0.000002265 0.000015958 17 8 -0.000001474 -0.000008656 0.000002721 18 1 0.000004520 0.000023420 -0.000000592 19 8 -0.000029082 0.000008735 0.000012655 20 8 0.000025476 -0.000030079 -0.000020938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030079 RMS 0.000009766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034656 RMS 0.000007631 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07687 0.00053 0.00110 0.00235 0.00460 Eigenvalues --- 0.00646 0.01367 0.02586 0.02937 0.03348 Eigenvalues --- 0.03523 0.03791 0.04302 0.04440 0.04463 Eigenvalues --- 0.04561 0.05097 0.05877 0.06396 0.07077 Eigenvalues --- 0.07371 0.09585 0.10459 0.11197 0.12074 Eigenvalues --- 0.12230 0.13198 0.14398 0.15068 0.15205 Eigenvalues --- 0.16044 0.17385 0.18944 0.20001 0.20917 Eigenvalues --- 0.23162 0.24814 0.27187 0.27625 0.29536 Eigenvalues --- 0.30073 0.31611 0.32343 0.32899 0.32996 Eigenvalues --- 0.33135 0.33176 0.33278 0.33479 0.33754 Eigenvalues --- 0.34070 0.35164 0.41080 0.55050 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74036 0.59442 0.11642 -0.11590 -0.10620 A19 R6 A33 D12 D27 1 0.08442 -0.06846 0.06606 0.05724 0.05610 RFO step: Lambda0=4.504268437D-09 Lambda=-1.43239056D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143511 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00000 0.00000 -0.00001 -0.00001 2.05882 R2 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R3 2.05583 -0.00001 0.00000 -0.00002 -0.00002 2.05580 R4 2.85337 0.00000 0.00000 0.00000 0.00000 2.85337 R5 2.06440 0.00000 0.00000 0.00003 0.00003 2.06443 R6 2.93059 0.00001 0.00000 0.00001 0.00001 2.93060 R7 2.68743 -0.00001 0.00000 -0.00016 -0.00016 2.68727 R8 2.48115 -0.00002 0.00000 0.00011 0.00011 2.48126 R9 2.84850 -0.00001 0.00000 0.00001 0.00001 2.84851 R10 2.57458 0.00001 0.00000 -0.00009 -0.00009 2.57450 R11 2.45424 0.00001 0.00000 -0.00013 -0.00013 2.45412 R12 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05900 R13 2.06863 0.00000 0.00000 -0.00001 -0.00001 2.06862 R14 2.88348 0.00000 0.00000 0.00001 0.00001 2.88348 R15 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 R16 2.05746 0.00000 0.00000 -0.00001 -0.00001 2.05745 R17 2.05857 0.00000 0.00000 0.00000 0.00000 2.05856 R18 2.64395 0.00000 0.00000 0.00010 0.00010 2.64405 R19 1.84397 -0.00002 0.00000 -0.00008 -0.00008 1.84389 R20 2.68789 0.00003 0.00000 0.00028 0.00028 2.68818 A1 1.88904 0.00000 0.00000 -0.00006 -0.00006 1.88898 A2 1.89282 -0.00001 0.00000 0.00004 0.00004 1.89286 A3 1.90719 0.00000 0.00000 -0.00002 -0.00002 1.90717 A4 1.90571 -0.00001 0.00000 -0.00010 -0.00010 1.90561 A5 1.91966 0.00000 0.00000 -0.00013 -0.00013 1.91953 A6 1.94830 0.00002 0.00000 0.00026 0.00026 1.94855 A7 1.94476 -0.00001 0.00000 -0.00013 -0.00013 1.94463 A8 2.03115 0.00001 0.00000 0.00011 0.00011 2.03125 A9 1.92226 0.00000 0.00000 0.00011 0.00011 1.92237 A10 1.86001 0.00000 0.00000 -0.00018 -0.00018 1.85983 A11 1.89950 0.00000 0.00000 0.00004 0.00004 1.89954 A12 1.79731 0.00000 0.00000 0.00006 0.00006 1.79737 A13 1.51918 0.00000 0.00000 -0.00015 -0.00015 1.51903 A14 2.05544 -0.00002 0.00000 -0.00032 -0.00032 2.05511 A15 2.03192 0.00002 0.00000 0.00022 0.00022 2.03214 A16 2.00854 0.00000 0.00000 0.00001 0.00001 2.00855 A17 1.93077 0.00000 0.00000 0.00006 0.00006 1.93083 A18 1.89408 0.00000 0.00000 0.00014 0.00014 1.89422 A19 2.32843 -0.00001 0.00000 -0.00001 -0.00001 2.32842 A20 1.88392 0.00000 0.00000 0.00014 0.00014 1.88406 A21 1.90031 0.00000 0.00000 -0.00002 -0.00002 1.90030 A22 1.97447 -0.00001 0.00000 -0.00020 -0.00020 1.97427 A23 1.86063 0.00000 0.00000 0.00005 0.00005 1.86068 A24 1.92000 0.00001 0.00000 0.00010 0.00010 1.92011 A25 1.92066 0.00000 0.00000 -0.00006 -0.00006 1.92061 A26 1.95534 -0.00001 0.00000 -0.00011 -0.00011 1.95523 A27 1.92193 0.00000 0.00000 0.00009 0.00009 1.92202 A28 1.93535 0.00000 0.00000 -0.00003 -0.00003 1.93532 A29 1.88067 0.00000 0.00000 0.00006 0.00006 1.88072 A30 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A31 1.88877 0.00000 0.00000 0.00003 0.00003 1.88879 A32 1.81791 0.00000 0.00000 -0.00014 -0.00014 1.81777 A33 1.61884 0.00001 0.00000 0.00005 0.00005 1.61889 A34 1.99583 0.00001 0.00000 -0.00001 -0.00001 1.99582 A35 1.83620 0.00001 0.00000 0.00002 0.00002 1.83622 D1 -1.02492 0.00000 0.00000 0.00341 0.00341 -1.02151 D2 1.11225 0.00000 0.00000 0.00314 0.00314 1.11538 D3 -3.13469 0.00001 0.00000 0.00337 0.00337 -3.13132 D4 1.04644 0.00000 0.00000 0.00325 0.00325 1.04969 D5 -3.09958 0.00000 0.00000 0.00298 0.00298 -3.09660 D6 -1.06333 0.00000 0.00000 0.00321 0.00321 -1.06012 D7 -3.11854 0.00000 0.00000 0.00320 0.00320 -3.11534 D8 -0.98137 0.00000 0.00000 0.00293 0.00293 -0.97844 D9 1.05487 0.00000 0.00000 0.00317 0.00317 1.05804 D10 2.66918 0.00001 0.00000 0.00059 0.00059 2.66977 D11 -1.57363 0.00001 0.00000 0.00045 0.00045 -1.57318 D12 0.72132 0.00001 0.00000 0.00057 0.00057 0.72189 D13 -1.43308 0.00001 0.00000 0.00035 0.00035 -1.43273 D14 0.60729 0.00000 0.00000 0.00021 0.00021 0.60750 D15 2.90225 0.00000 0.00000 0.00033 0.00033 2.90258 D16 0.56479 0.00001 0.00000 0.00035 0.00035 0.56514 D17 2.60516 0.00000 0.00000 0.00021 0.00021 2.60537 D18 -1.38307 0.00000 0.00000 0.00033 0.00033 -1.38274 D19 -2.98538 -0.00001 0.00000 -0.00043 -0.00043 -2.98581 D20 1.16112 0.00000 0.00000 -0.00037 -0.00037 1.16076 D21 -0.80796 0.00000 0.00000 -0.00021 -0.00021 -0.80817 D22 -0.21853 -0.00001 0.00000 -0.00043 -0.00043 -0.21896 D23 -2.30245 0.00001 0.00000 0.00001 0.00001 -2.30244 D24 1.82646 0.00001 0.00000 -0.00024 -0.00024 1.82622 D25 2.88177 0.00001 0.00000 -0.00147 -0.00147 2.88030 D26 0.86847 0.00000 0.00000 -0.00159 -0.00159 0.86687 D27 -1.27276 0.00001 0.00000 -0.00137 -0.00137 -1.27414 D28 -1.64754 0.00000 0.00000 -0.00184 -0.00184 -1.64938 D29 2.62234 0.00000 0.00000 -0.00196 -0.00196 2.62038 D30 0.48111 0.00000 0.00000 -0.00174 -0.00174 0.47937 D31 0.52609 0.00000 0.00000 -0.00164 -0.00164 0.52445 D32 -1.48722 0.00000 0.00000 -0.00176 -0.00176 -1.48898 D33 2.65474 0.00000 0.00000 -0.00154 -0.00154 2.65320 D34 0.86552 0.00001 0.00000 0.00045 0.00045 0.86597 D35 -0.83106 0.00000 0.00000 0.00050 0.00050 -0.83055 D36 -3.05008 0.00000 0.00000 0.00034 0.00034 -3.04974 D37 -0.24007 0.00001 0.00000 0.00035 0.00035 -0.23972 D38 1.04021 0.00000 0.00000 -0.00147 -0.00147 1.03874 D39 3.13297 0.00000 0.00000 -0.00141 -0.00141 3.13156 D40 -1.06024 0.00000 0.00000 -0.00135 -0.00135 -1.06158 D41 -3.13466 0.00000 0.00000 -0.00135 -0.00135 -3.13602 D42 -1.04190 0.00000 0.00000 -0.00130 -0.00130 -1.04320 D43 1.04807 0.00000 0.00000 -0.00123 -0.00123 1.04684 D44 -1.08967 0.00000 0.00000 -0.00127 -0.00127 -1.09094 D45 1.00309 0.00000 0.00000 -0.00121 -0.00121 1.00188 D46 3.09307 0.00000 0.00000 -0.00115 -0.00115 3.09192 D47 0.60664 0.00000 0.00000 -0.00003 -0.00003 0.60661 D48 -0.11751 -0.00001 0.00000 -0.00113 -0.00113 -0.11864 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005032 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-6.936743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167699 -0.194791 1.890206 2 1 0 0.483190 0.221633 2.628455 3 1 0 1.701797 -1.024287 2.350666 4 1 0 1.880739 0.576820 1.607923 5 6 0 0.378668 -0.686163 0.700289 6 1 0 -0.354371 -1.441757 0.992145 7 6 0 -0.393127 0.389948 -0.106757 8 1 0 -0.275836 -0.403488 -1.146342 9 6 0 -1.809954 0.695635 0.307143 10 1 0 -2.103905 1.631387 -0.167347 11 1 0 -1.833254 0.871700 1.387305 12 6 0 -2.794195 -0.409762 -0.063880 13 1 0 -2.533588 -1.361210 0.398853 14 1 0 -3.797388 -0.144114 0.265397 15 1 0 -2.818807 -0.561972 -1.142256 16 8 0 1.254074 -1.246517 -0.270211 17 8 0 0.435820 -1.463427 -1.384252 18 1 0 1.756256 0.462520 -0.813687 19 8 0 0.257588 1.566746 -0.325287 20 8 0 1.576639 1.421288 -0.837651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089482 0.000000 3 H 1.088737 1.764791 0.000000 4 H 1.087885 1.766574 1.774044 0.000000 5 C 1.509940 2.133739 2.142135 2.162208 0.000000 6 H 2.162899 2.479090 2.499537 3.074012 1.092451 7 C 2.601146 2.877090 3.525293 2.854035 1.550808 8 H 3.368676 3.900768 4.065155 3.632878 1.979477 9 C 3.487888 3.297222 4.412087 3.915017 2.618013 10 H 4.274558 4.061647 5.279807 4.487883 3.505282 11 H 3.224288 2.707204 4.125460 3.732208 2.791331 12 C 4.422812 4.288191 5.140196 5.061944 3.275273 13 H 4.157426 4.071543 4.675636 4.970321 3.004628 14 H 5.224429 4.903179 5.946770 5.879052 4.233485 15 H 5.022239 5.073016 5.731501 5.562920 3.692458 16 O 2.404369 3.339459 2.668115 2.691589 1.422042 17 O 3.587082 4.352411 3.968016 3.899168 2.225470 18 H 2.844204 3.677915 3.496668 2.427500 2.347199 19 O 2.973168 3.253432 3.994987 2.711435 2.478319 20 O 3.196897 3.827360 4.020182 2.605079 2.870843 6 7 8 9 10 6 H 0.000000 7 C 2.136407 0.000000 8 H 2.378508 1.313026 0.000000 9 C 2.675144 1.507367 2.382060 0.000000 10 H 3.721493 2.114617 2.905338 1.089578 0.000000 11 H 2.774046 2.130323 3.235897 1.094665 1.751377 12 C 2.851832 2.531107 2.741149 1.525874 2.157196 13 H 2.259971 2.811364 2.898673 2.182354 3.075849 14 H 3.750521 3.465936 3.802843 2.157966 2.491497 15 H 3.376853 2.803986 2.547909 2.167976 2.504468 16 O 2.053961 2.327661 1.954208 3.673358 4.423679 17 O 2.504423 2.398780 1.298663 3.544837 4.184369 18 H 3.367795 2.263816 2.233837 3.745458 4.084709 19 O 3.340840 1.362365 2.200113 2.330993 2.367651 20 O 3.908194 2.340480 2.618542 3.647758 3.746980 11 12 13 14 15 11 H 0.000000 12 C 2.161363 0.000000 13 H 2.540352 1.089629 0.000000 14 H 2.479592 1.088755 1.759637 0.000000 15 H 3.070084 1.089344 1.759304 1.764572 0.000000 16 O 4.094606 4.138987 3.848011 5.198022 4.221070 17 O 4.275868 3.645078 3.465155 4.730960 3.385821 18 H 4.230411 4.693579 4.816534 5.689937 4.699867 19 O 2.790642 3.645312 4.109497 4.440583 3.829241 20 O 4.108509 4.801631 5.115193 5.705030 4.831776 16 17 18 19 20 16 O 0.000000 17 O 1.399170 0.000000 18 H 1.862353 2.403823 0.000000 19 O 2.985041 3.214829 1.924541 0.000000 20 O 2.746492 3.149893 0.975743 1.422523 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169776 -0.178638 1.891207 2 1 0 0.486883 0.249988 2.623948 3 1 0 1.698293 -1.006222 2.361442 4 1 0 1.887805 0.585518 1.601391 5 6 0 0.379262 -0.678302 0.705736 6 1 0 -0.358680 -1.426218 1.004922 7 6 0 -0.385034 0.393498 -0.114083 8 1 0 -0.271251 -0.412009 -1.144737 9 6 0 -1.800500 0.712237 0.294596 10 1 0 -2.088217 1.644469 -0.190525 11 1 0 -1.824068 0.900301 1.372728 12 6 0 -2.790933 -0.391228 -0.065540 13 1 0 -2.536640 -1.339084 0.407954 14 1 0 -3.792910 -0.115945 0.259497 15 1 0 -2.815135 -0.555132 -1.142211 16 8 0 1.252466 -1.254547 -0.257414 17 8 0 0.434292 -1.478762 -1.370066 18 1 0 1.765616 0.445359 -0.818977 19 8 0 0.273036 1.563886 -0.344681 20 8 0 1.591816 1.404870 -0.853704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8582334 1.3140119 1.1898213 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.4787197724 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.4660948437 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000695 -0.000026 -0.000097 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812230575 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000003007 -0.000002047 -0.000000525 2 1 -0.000000086 0.000006523 -0.000001795 3 1 -0.000005791 -0.000002989 0.000005289 4 1 0.000006018 0.000002494 -0.000016238 5 6 -0.000004858 0.000009374 0.000011166 6 1 0.000006978 -0.000005220 -0.000000765 7 6 -0.000014390 -0.000019483 0.000004728 8 1 0.000010617 0.000006534 -0.000001677 9 6 0.000000955 0.000001193 -0.000000426 10 1 -0.000001513 0.000001026 -0.000002309 11 1 0.000000396 0.000004978 0.000000329 12 6 0.000000207 -0.000000028 0.000001019 13 1 -0.000004907 0.000001606 -0.000000545 14 1 -0.000001676 0.000003144 -0.000000820 15 1 -0.000000029 0.000000047 -0.000001144 16 8 -0.000007272 -0.000005596 -0.000020368 17 8 0.000007973 0.000000255 0.000005839 18 1 -0.000002301 -0.000018425 0.000014998 19 8 0.000052265 -0.000000515 -0.000015851 20 8 -0.000045592 0.000017129 0.000019095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052265 RMS 0.000011889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058263 RMS 0.000010262 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07750 0.00049 0.00153 0.00237 0.00414 Eigenvalues --- 0.00663 0.01372 0.02589 0.02929 0.03343 Eigenvalues --- 0.03520 0.03789 0.04303 0.04440 0.04462 Eigenvalues --- 0.04561 0.05102 0.05873 0.06390 0.07077 Eigenvalues --- 0.07371 0.09583 0.10460 0.11197 0.12074 Eigenvalues --- 0.12231 0.13215 0.14399 0.15077 0.15205 Eigenvalues --- 0.16045 0.17383 0.18951 0.20016 0.20928 Eigenvalues --- 0.23178 0.24799 0.27195 0.27629 0.29531 Eigenvalues --- 0.30077 0.31622 0.32366 0.32899 0.32996 Eigenvalues --- 0.33136 0.33176 0.33276 0.33481 0.33754 Eigenvalues --- 0.34067 0.35158 0.41075 0.55097 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.73946 0.59459 0.11657 -0.11562 -0.10983 A19 R6 A33 D12 D18 1 0.08460 -0.06862 0.06566 0.05670 0.05492 RFO step: Lambda0=6.900357369D-11 Lambda=-1.49295938D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121723 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00000 0.00000 0.00001 0.00001 2.05883 R2 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05741 R3 2.05580 0.00001 0.00000 0.00002 0.00002 2.05582 R4 2.85337 -0.00001 0.00000 0.00000 0.00000 2.85337 R5 2.06443 0.00000 0.00000 -0.00002 -0.00002 2.06441 R6 2.93060 -0.00001 0.00000 -0.00001 -0.00001 2.93059 R7 2.68727 0.00001 0.00000 0.00007 0.00007 2.68734 R8 2.48126 0.00000 0.00000 0.00006 0.00006 2.48132 R9 2.84851 0.00001 0.00000 -0.00002 -0.00002 2.84849 R10 2.57450 0.00000 0.00000 0.00005 0.00005 2.57454 R11 2.45412 0.00000 0.00000 -0.00011 -0.00011 2.45401 R12 2.05900 0.00000 0.00000 0.00001 0.00001 2.05902 R13 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 R14 2.88348 0.00000 0.00000 0.00000 0.00000 2.88348 R15 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 R16 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R17 2.05856 0.00000 0.00000 0.00000 0.00000 2.05857 R18 2.64405 -0.00001 0.00000 -0.00006 -0.00006 2.64398 R19 1.84389 0.00002 0.00000 0.00004 0.00004 1.84393 R20 2.68818 -0.00006 0.00000 -0.00018 -0.00018 2.68800 A1 1.88898 0.00000 0.00000 0.00004 0.00004 1.88902 A2 1.89286 0.00001 0.00000 -0.00006 -0.00006 1.89280 A3 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A4 1.90561 0.00001 0.00000 0.00004 0.00004 1.90566 A5 1.91953 0.00000 0.00000 0.00009 0.00009 1.91962 A6 1.94855 -0.00002 0.00000 -0.00011 -0.00011 1.94844 A7 1.94463 0.00001 0.00000 0.00005 0.00005 1.94468 A8 2.03125 -0.00001 0.00000 -0.00007 -0.00007 2.03119 A9 1.92237 0.00000 0.00000 -0.00005 -0.00005 1.92231 A10 1.85983 0.00000 0.00000 0.00013 0.00013 1.85996 A11 1.89954 0.00000 0.00000 -0.00003 -0.00003 1.89951 A12 1.79737 0.00000 0.00000 -0.00003 -0.00003 1.79734 A13 1.51903 0.00000 0.00000 0.00003 0.00003 1.51907 A14 2.05511 0.00002 0.00000 0.00020 0.00020 2.05532 A15 2.03214 -0.00002 0.00000 -0.00016 -0.00016 2.03199 A16 2.00855 0.00000 0.00000 0.00006 0.00006 2.00862 A17 1.93083 0.00000 0.00000 -0.00005 -0.00005 1.93078 A18 1.89422 0.00000 0.00000 -0.00008 -0.00008 1.89415 A19 2.32842 0.00001 0.00000 0.00002 0.00002 2.32844 A20 1.88406 0.00000 0.00000 -0.00010 -0.00010 1.88396 A21 1.90030 0.00000 0.00000 0.00003 0.00003 1.90033 A22 1.97427 0.00001 0.00000 0.00014 0.00014 1.97440 A23 1.86068 0.00000 0.00000 -0.00004 -0.00004 1.86063 A24 1.92011 0.00000 0.00000 -0.00007 -0.00007 1.92004 A25 1.92061 0.00000 0.00000 0.00003 0.00003 1.92064 A26 1.95523 0.00001 0.00000 0.00008 0.00008 1.95531 A27 1.92202 0.00000 0.00000 -0.00007 -0.00007 1.92195 A28 1.93532 0.00000 0.00000 0.00003 0.00003 1.93535 A29 1.88072 0.00000 0.00000 -0.00005 -0.00005 1.88067 A30 1.87947 0.00000 0.00000 0.00002 0.00002 1.87948 A31 1.88879 0.00000 0.00000 -0.00002 -0.00002 1.88877 A32 1.81777 0.00000 0.00000 0.00005 0.00005 1.81782 A33 1.61889 -0.00001 0.00000 0.00000 0.00000 1.61889 A34 1.99582 -0.00003 0.00000 0.00000 0.00000 1.99582 A35 1.83622 -0.00002 0.00000 -0.00001 -0.00001 1.83621 D1 -1.02151 -0.00001 0.00000 -0.00245 -0.00245 -1.02396 D2 1.11538 0.00000 0.00000 -0.00228 -0.00228 1.11311 D3 -3.13132 -0.00001 0.00000 -0.00240 -0.00240 -3.13372 D4 1.04969 0.00000 0.00000 -0.00235 -0.00235 1.04734 D5 -3.09660 0.00000 0.00000 -0.00218 -0.00218 -3.09878 D6 -1.06012 0.00000 0.00000 -0.00230 -0.00230 -1.06242 D7 -3.11534 0.00000 0.00000 -0.00230 -0.00230 -3.11764 D8 -0.97844 0.00000 0.00000 -0.00213 -0.00213 -0.98057 D9 1.05804 -0.00001 0.00000 -0.00226 -0.00226 1.05578 D10 2.66977 -0.00001 0.00000 -0.00029 -0.00029 2.66948 D11 -1.57318 -0.00001 0.00000 -0.00015 -0.00015 -1.57334 D12 0.72189 -0.00001 0.00000 -0.00023 -0.00023 0.72166 D13 -1.43273 -0.00001 0.00000 -0.00017 -0.00017 -1.43289 D14 0.60750 0.00000 0.00000 -0.00003 -0.00003 0.60747 D15 2.90258 0.00000 0.00000 -0.00011 -0.00011 2.90247 D16 0.56514 -0.00001 0.00000 -0.00016 -0.00016 0.56498 D17 2.60537 0.00000 0.00000 -0.00003 -0.00003 2.60534 D18 -1.38274 0.00000 0.00000 -0.00010 -0.00010 -1.38284 D19 -2.98581 0.00001 0.00000 0.00021 0.00021 -2.98560 D20 1.16076 0.00000 0.00000 0.00021 0.00021 1.16096 D21 -0.80817 0.00000 0.00000 0.00009 0.00009 -0.80808 D22 -0.21896 0.00001 0.00000 0.00021 0.00021 -0.21875 D23 -2.30244 -0.00001 0.00000 -0.00005 -0.00005 -2.30249 D24 1.82622 -0.00001 0.00000 0.00005 0.00005 1.82626 D25 2.88030 -0.00001 0.00000 0.00160 0.00160 2.88190 D26 0.86687 0.00000 0.00000 0.00168 0.00168 0.86856 D27 -1.27414 -0.00001 0.00000 0.00153 0.00153 -1.27261 D28 -1.64938 0.00000 0.00000 0.00180 0.00180 -1.64759 D29 2.62038 0.00000 0.00000 0.00188 0.00188 2.62226 D30 0.47937 0.00000 0.00000 0.00173 0.00173 0.48110 D31 0.52445 0.00000 0.00000 0.00171 0.00171 0.52616 D32 -1.48898 0.00001 0.00000 0.00180 0.00180 -1.48717 D33 2.65320 0.00000 0.00000 0.00165 0.00165 2.65485 D34 0.86597 -0.00003 0.00000 0.00014 0.00014 0.86612 D35 -0.83055 -0.00001 0.00000 0.00020 0.00020 -0.83035 D36 -3.04974 -0.00001 0.00000 0.00021 0.00021 -3.04953 D37 -0.23972 -0.00001 0.00000 -0.00018 -0.00018 -0.23990 D38 1.03874 0.00000 0.00000 0.00112 0.00112 1.03987 D39 3.13156 0.00000 0.00000 0.00107 0.00107 3.13262 D40 -1.06158 0.00000 0.00000 0.00102 0.00102 -1.06056 D41 -3.13602 0.00000 0.00000 0.00104 0.00104 -3.13498 D42 -1.04320 0.00000 0.00000 0.00098 0.00098 -1.04222 D43 1.04684 0.00000 0.00000 0.00094 0.00094 1.04778 D44 -1.09094 0.00000 0.00000 0.00096 0.00096 -1.08997 D45 1.00188 0.00000 0.00000 0.00091 0.00091 1.00279 D46 3.09192 0.00000 0.00000 0.00086 0.00086 3.09279 D47 0.60661 0.00000 0.00000 0.00003 0.00003 0.60664 D48 -0.11864 -0.00002 0.00000 -0.00054 -0.00054 -0.11918 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005103 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-7.461348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167543 -0.195336 1.889943 2 1 0 0.483191 0.222928 2.627303 3 1 0 1.699912 -1.025314 2.351527 4 1 0 1.882051 0.574867 1.607491 5 6 0 0.378579 -0.686294 0.699811 6 1 0 -0.354359 -1.442118 0.991281 7 6 0 -0.393149 0.390165 -0.106827 8 1 0 -0.275527 -0.402673 -1.146872 9 6 0 -1.810066 0.695783 0.306783 10 1 0 -2.104274 1.630925 -0.168762 11 1 0 -1.833417 0.873105 1.386744 12 6 0 -2.794087 -0.410219 -0.063011 13 1 0 -2.533940 -1.360894 0.401554 14 1 0 -3.797477 -0.143904 0.265136 15 1 0 -2.818015 -0.564290 -1.141141 16 8 0 1.254139 -1.246145 -0.270896 17 8 0 0.436120 -1.462460 -1.385181 18 1 0 1.756435 0.463105 -0.812909 19 8 0 0.257683 1.567084 -0.324508 20 8 0 1.576705 1.421877 -0.836754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089487 0.000000 3 H 1.088733 1.764814 0.000000 4 H 1.087894 1.766547 1.774075 0.000000 5 C 1.509940 2.133742 2.142200 2.162137 0.000000 6 H 2.162925 2.480007 2.498804 3.074000 1.092440 7 C 2.601089 2.876006 3.525335 2.854740 1.550804 8 H 3.368633 3.900183 4.065567 3.632801 1.979529 9 C 3.488071 3.296579 4.411699 3.916400 2.618162 10 H 4.275311 4.061454 5.280084 4.490114 3.505493 11 H 3.224986 2.707100 4.125435 3.733950 2.792226 12 C 4.422072 4.287099 5.138518 5.062336 3.274741 13 H 4.156297 4.070078 4.673383 4.970155 3.004465 14 H 5.224372 4.902909 5.945687 5.880101 4.233506 15 H 5.020784 5.071375 5.729130 5.562669 3.690827 16 O 2.404355 3.339475 2.669191 2.690482 1.422080 17 O 3.587063 4.352330 3.968785 3.898398 2.225519 18 H 2.843545 3.676125 3.497462 2.426233 2.346897 19 O 2.972838 3.251277 3.995211 2.712138 2.478216 20 O 3.196509 3.825303 4.021077 2.604803 2.870701 6 7 8 9 10 6 H 0.000000 7 C 2.136494 0.000000 8 H 2.378731 1.313057 0.000000 9 C 2.675489 1.507358 2.382126 0.000000 10 H 3.721760 2.114537 2.904571 1.089584 0.000000 11 H 2.775655 2.130342 3.236331 1.094671 1.751358 12 C 2.851074 2.531213 2.741889 1.525872 2.157150 13 H 2.259413 2.812053 2.901075 2.182406 3.075850 14 H 3.750694 3.465982 3.803269 2.157918 2.491028 15 H 3.374523 2.803705 2.547626 2.168001 2.504779 16 O 2.053963 2.327657 1.954139 3.673438 4.423449 17 O 2.504564 2.398769 1.298607 3.544870 4.183575 18 H 3.367555 2.263754 2.233825 3.745367 4.084580 19 O 3.340837 1.362390 2.200122 2.330939 2.367947 20 O 3.908093 2.340417 2.618382 3.647617 3.746935 11 12 13 14 15 11 H 0.000000 12 C 2.161388 0.000000 13 H 2.540095 1.089624 0.000000 14 H 2.479888 1.088758 1.759602 0.000000 15 H 3.070137 1.089346 1.759313 1.764563 0.000000 16 O 4.095362 4.138856 3.849013 5.198181 4.219561 17 O 4.276590 3.645488 3.467562 4.731329 3.384621 18 H 4.230084 4.693857 4.817593 5.690041 4.699880 19 O 2.789747 3.645738 4.110155 4.440662 3.830086 20 O 4.107801 4.801988 5.116114 5.705056 4.832296 16 17 18 19 20 16 O 0.000000 17 O 1.399135 0.000000 18 H 1.862153 2.403857 0.000000 19 O 2.984972 3.214810 1.924464 0.000000 20 O 2.746377 3.149779 0.975763 1.422428 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169028 -0.178546 1.891386 2 1 0 0.486191 0.252453 2.622793 3 1 0 1.695511 -1.006437 2.363351 4 1 0 1.888753 0.583883 1.601195 5 6 0 0.378806 -0.678290 0.705754 6 1 0 -0.359273 -1.426124 1.004767 7 6 0 -0.384975 0.393566 -0.114462 8 1 0 -0.270740 -0.411941 -1.145106 9 6 0 -1.800577 0.712750 0.293362 10 1 0 -2.088228 1.644154 -0.193401 11 1 0 -1.824445 0.902670 1.371168 12 6 0 -2.790925 -0.391301 -0.065201 13 1 0 -2.537415 -1.338151 0.410708 14 1 0 -3.793125 -0.114977 0.258271 15 1 0 -2.814192 -0.557656 -1.141518 16 8 0 1.252314 -1.254748 -0.257049 17 8 0 0.434637 -1.478817 -1.370053 18 1 0 1.766082 0.444972 -0.817950 19 8 0 0.273516 1.563821 -0.344678 20 8 0 1.592376 1.404505 -0.853135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583535 1.3140653 1.1897988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.4849328192 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.4723078218 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000131 0.000068 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812230681 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000000437 -0.000000605 0.000000825 2 1 -0.000000141 -0.000000011 0.000000180 3 1 -0.000000940 -0.000000538 0.000000482 4 1 0.000000287 0.000001732 -0.000005141 5 6 0.000000457 -0.000000543 0.000002168 6 1 -0.000000611 0.000000678 0.000000496 7 6 0.000000386 -0.000002344 0.000001374 8 1 0.000000940 -0.000000401 0.000000307 9 6 -0.000000038 0.000000265 -0.000000844 10 1 0.000001233 0.000000826 -0.000000741 11 1 0.000000373 0.000000928 -0.000000472 12 6 -0.000000733 0.000001177 -0.000000163 13 1 -0.000001682 0.000001837 -0.000000728 14 1 0.000000082 0.000001734 -0.000000254 15 1 -0.000000276 0.000001086 -0.000000180 16 8 0.000003817 -0.000001074 0.000003191 17 8 -0.000004854 -0.000000374 -0.000004091 18 1 0.000000548 -0.000003578 0.000003564 19 8 -0.000000439 0.000000904 -0.000001666 20 8 0.000002029 -0.000001700 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008594 RMS 0.000002512 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07703 0.00086 0.00121 0.00232 0.00334 Eigenvalues --- 0.00667 0.01383 0.02610 0.02942 0.03356 Eigenvalues --- 0.03547 0.03801 0.04303 0.04443 0.04462 Eigenvalues --- 0.04561 0.05126 0.05858 0.06382 0.07077 Eigenvalues --- 0.07365 0.09602 0.10461 0.11198 0.12074 Eigenvalues --- 0.12235 0.13245 0.14414 0.15134 0.15208 Eigenvalues --- 0.16046 0.17389 0.18957 0.20017 0.20937 Eigenvalues --- 0.23177 0.24837 0.27192 0.27629 0.29544 Eigenvalues --- 0.30075 0.31623 0.32361 0.32899 0.32996 Eigenvalues --- 0.33135 0.33176 0.33278 0.33479 0.33754 Eigenvalues --- 0.34075 0.35192 0.41103 0.55076 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74037 -0.59434 -0.11645 0.11594 0.10632 A19 R6 A33 D12 D27 1 -0.08426 0.06827 -0.06611 -0.05767 -0.05661 RFO step: Lambda0=5.788810403D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034204 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R2 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R3 2.05582 0.00000 0.00000 0.00001 0.00001 2.05583 R4 2.85337 0.00000 0.00000 0.00000 0.00000 2.85337 R5 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R6 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R7 2.68734 0.00000 0.00000 0.00002 0.00002 2.68736 R8 2.48132 0.00000 0.00000 -0.00003 -0.00003 2.48129 R9 2.84849 0.00000 0.00000 0.00000 0.00000 2.84849 R10 2.57454 0.00000 0.00000 0.00001 0.00001 2.57455 R11 2.45401 0.00000 0.00000 0.00000 0.00000 2.45401 R12 2.05902 0.00000 0.00000 0.00000 0.00000 2.05901 R13 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 R14 2.88348 0.00000 0.00000 0.00000 0.00000 2.88348 R15 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R16 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R17 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R18 2.64398 0.00000 0.00000 0.00001 0.00001 2.64399 R19 1.84393 0.00000 0.00000 0.00002 0.00002 1.84394 R20 2.68800 0.00000 0.00000 -0.00001 -0.00001 2.68799 A1 1.88902 0.00000 0.00000 0.00000 0.00000 1.88902 A2 1.89280 0.00000 0.00000 0.00001 0.00001 1.89282 A3 1.90717 0.00000 0.00000 0.00001 0.00001 1.90718 A4 1.90566 0.00000 0.00000 0.00002 0.00002 1.90568 A5 1.91962 0.00000 0.00000 0.00001 0.00001 1.91963 A6 1.94844 -0.00001 0.00000 -0.00005 -0.00005 1.94839 A7 1.94468 0.00000 0.00000 0.00005 0.00005 1.94472 A8 2.03119 -0.00001 0.00000 -0.00005 -0.00005 2.03113 A9 1.92231 0.00000 0.00000 -0.00004 -0.00004 1.92228 A10 1.85996 0.00000 0.00000 0.00003 0.00003 1.85999 A11 1.89951 0.00000 0.00000 0.00002 0.00002 1.89953 A12 1.79734 0.00000 0.00000 -0.00001 -0.00001 1.79733 A13 1.51907 0.00000 0.00000 0.00003 0.00003 1.51910 A14 2.05532 0.00001 0.00000 0.00000 0.00000 2.05532 A15 2.03199 -0.00001 0.00000 -0.00005 -0.00005 2.03193 A16 2.00862 0.00000 0.00000 0.00001 0.00001 2.00863 A17 1.93078 0.00000 0.00000 -0.00001 -0.00001 1.93077 A18 1.89415 0.00000 0.00000 0.00002 0.00002 1.89417 A19 2.32844 0.00000 0.00000 0.00001 0.00001 2.32845 A20 1.88396 0.00000 0.00000 0.00001 0.00001 1.88397 A21 1.90033 0.00000 0.00000 0.00000 0.00000 1.90033 A22 1.97440 0.00000 0.00000 -0.00002 -0.00002 1.97439 A23 1.86063 0.00000 0.00000 0.00001 0.00001 1.86064 A24 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.95531 0.00000 0.00000 0.00000 0.00000 1.95531 A27 1.92195 0.00000 0.00000 0.00001 0.00001 1.92196 A28 1.93535 0.00000 0.00000 -0.00001 -0.00001 1.93534 A29 1.88067 0.00000 0.00000 0.00001 0.00001 1.88068 A30 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87948 A31 1.88877 0.00000 0.00000 0.00000 0.00000 1.88878 A32 1.81782 0.00000 0.00000 0.00001 0.00001 1.81783 A33 1.61889 0.00000 0.00000 -0.00001 -0.00001 1.61888 A34 1.99582 -0.00001 0.00000 -0.00003 -0.00003 1.99578 A35 1.83621 0.00000 0.00000 -0.00001 -0.00001 1.83620 D1 -1.02396 0.00000 0.00000 0.00037 0.00037 -1.02359 D2 1.11311 0.00000 0.00000 0.00040 0.00040 1.11351 D3 -3.13372 0.00000 0.00000 0.00033 0.00033 -3.13339 D4 1.04734 0.00000 0.00000 0.00038 0.00038 1.04772 D5 -3.09878 0.00000 0.00000 0.00042 0.00042 -3.09836 D6 -1.06242 0.00000 0.00000 0.00035 0.00035 -1.06207 D7 -3.11764 0.00000 0.00000 0.00038 0.00038 -3.11726 D8 -0.98057 0.00000 0.00000 0.00041 0.00041 -0.98016 D9 1.05578 0.00000 0.00000 0.00034 0.00034 1.05613 D10 2.66948 0.00000 0.00000 -0.00015 -0.00015 2.66933 D11 -1.57334 0.00000 0.00000 -0.00013 -0.00013 -1.57346 D12 0.72166 0.00000 0.00000 -0.00015 -0.00015 0.72151 D13 -1.43289 0.00000 0.00000 -0.00011 -0.00011 -1.43300 D14 0.60747 0.00000 0.00000 -0.00008 -0.00008 0.60739 D15 2.90247 0.00000 0.00000 -0.00010 -0.00010 2.90237 D16 0.56498 0.00000 0.00000 -0.00007 -0.00007 0.56490 D17 2.60534 0.00000 0.00000 -0.00005 -0.00005 2.60530 D18 -1.38284 0.00000 0.00000 -0.00007 -0.00007 -1.38291 D19 -2.98560 0.00000 0.00000 0.00012 0.00012 -2.98548 D20 1.16096 0.00000 0.00000 0.00007 0.00007 1.16103 D21 -0.80808 0.00000 0.00000 0.00003 0.00003 -0.80805 D22 -0.21875 0.00000 0.00000 0.00013 0.00013 -0.21862 D23 -2.30249 0.00000 0.00000 0.00011 0.00011 -2.30238 D24 1.82626 0.00000 0.00000 0.00008 0.00008 1.82635 D25 2.88190 0.00000 0.00000 -0.00041 -0.00041 2.88148 D26 0.86856 0.00000 0.00000 -0.00042 -0.00042 0.86813 D27 -1.27261 0.00000 0.00000 -0.00042 -0.00042 -1.27303 D28 -1.64759 0.00000 0.00000 -0.00037 -0.00037 -1.64795 D29 2.62226 0.00000 0.00000 -0.00038 -0.00038 2.62188 D30 0.48110 0.00000 0.00000 -0.00038 -0.00038 0.48072 D31 0.52616 0.00000 0.00000 -0.00036 -0.00036 0.52580 D32 -1.48717 0.00000 0.00000 -0.00037 -0.00037 -1.48755 D33 2.65485 0.00000 0.00000 -0.00037 -0.00037 2.65448 D34 0.86612 -0.00001 0.00000 0.00008 0.00008 0.86620 D35 -0.83035 -0.00001 0.00000 0.00008 0.00008 -0.83028 D36 -3.04953 0.00000 0.00000 0.00006 0.00006 -3.04947 D37 -0.23990 0.00000 0.00000 -0.00012 -0.00012 -0.24002 D38 1.03987 0.00000 0.00000 -0.00036 -0.00036 1.03951 D39 3.13262 0.00000 0.00000 -0.00034 -0.00034 3.13228 D40 -1.06056 0.00000 0.00000 -0.00034 -0.00034 -1.06090 D41 -3.13498 0.00000 0.00000 -0.00036 -0.00036 -3.13534 D42 -1.04222 0.00000 0.00000 -0.00034 -0.00034 -1.04256 D43 1.04778 0.00000 0.00000 -0.00034 -0.00034 1.04744 D44 -1.08997 0.00000 0.00000 -0.00035 -0.00035 -1.09033 D45 1.00279 0.00000 0.00000 -0.00034 -0.00034 1.00245 D46 3.09279 0.00000 0.00000 -0.00033 -0.00033 3.09245 D47 0.60664 0.00000 0.00000 0.00003 0.00003 0.60667 D48 -0.11918 -0.00001 0.00000 -0.00042 -0.00042 -0.11960 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-4.477486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4221 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3131 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5074 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3624 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2986 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0896 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5259 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3991 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9758 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2328 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4497 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2727 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.186 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9862 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6376 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4217 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.3784 -DE/DX = 0.0 ! ! A9 A(1,5,16) 110.1404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.568 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8336 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.9798 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.0361 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.761 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.4243 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.0854 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.6256 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.5266 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.4098 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.943 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.8809 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.125 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6064 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0102 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0445 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.031 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1199 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8876 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.7546 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.6865 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.2187 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1536 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.7556 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.3518 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.2071 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.6684 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 63.7764 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -179.5489 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.0082 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -177.5471 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -60.8724 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.6274 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -56.1827 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.492 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 152.9499 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -90.1456 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 41.3482 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -82.0988 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.8057 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 166.2994 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 32.3707 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 149.2752 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -79.2311 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.0623 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.5181 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -46.2997 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -12.5336 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -131.9232 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 104.6371 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 165.1204 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 49.7647 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -72.9151 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -94.3997 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 150.2445 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 27.5648 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 30.1469 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -85.2088 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 152.1114 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 49.6249 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -47.5758 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -174.7252 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.7453 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.5799 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.4862 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.7658 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.621 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.7147 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.0333 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.4508 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 57.4555 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.2036 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.758 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -6.8286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167543 -0.195336 1.889943 2 1 0 0.483191 0.222928 2.627303 3 1 0 1.699912 -1.025314 2.351527 4 1 0 1.882051 0.574867 1.607491 5 6 0 0.378579 -0.686294 0.699811 6 1 0 -0.354359 -1.442118 0.991281 7 6 0 -0.393149 0.390165 -0.106827 8 1 0 -0.275527 -0.402673 -1.146872 9 6 0 -1.810066 0.695783 0.306783 10 1 0 -2.104274 1.630925 -0.168762 11 1 0 -1.833417 0.873105 1.386744 12 6 0 -2.794087 -0.410219 -0.063011 13 1 0 -2.533940 -1.360894 0.401554 14 1 0 -3.797477 -0.143904 0.265136 15 1 0 -2.818015 -0.564290 -1.141141 16 8 0 1.254139 -1.246145 -0.270896 17 8 0 0.436120 -1.462460 -1.385181 18 1 0 1.756435 0.463105 -0.812909 19 8 0 0.257683 1.567084 -0.324508 20 8 0 1.576705 1.421877 -0.836754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089487 0.000000 3 H 1.088733 1.764814 0.000000 4 H 1.087894 1.766547 1.774075 0.000000 5 C 1.509940 2.133742 2.142200 2.162137 0.000000 6 H 2.162925 2.480007 2.498804 3.074000 1.092440 7 C 2.601089 2.876006 3.525335 2.854740 1.550804 8 H 3.368633 3.900183 4.065567 3.632801 1.979529 9 C 3.488071 3.296579 4.411699 3.916400 2.618162 10 H 4.275311 4.061454 5.280084 4.490114 3.505493 11 H 3.224986 2.707100 4.125435 3.733950 2.792226 12 C 4.422072 4.287099 5.138518 5.062336 3.274741 13 H 4.156297 4.070078 4.673383 4.970155 3.004465 14 H 5.224372 4.902909 5.945687 5.880101 4.233506 15 H 5.020784 5.071375 5.729130 5.562669 3.690827 16 O 2.404355 3.339475 2.669191 2.690482 1.422080 17 O 3.587063 4.352330 3.968785 3.898398 2.225519 18 H 2.843545 3.676125 3.497462 2.426233 2.346897 19 O 2.972838 3.251277 3.995211 2.712138 2.478216 20 O 3.196509 3.825303 4.021077 2.604803 2.870701 6 7 8 9 10 6 H 0.000000 7 C 2.136494 0.000000 8 H 2.378731 1.313057 0.000000 9 C 2.675489 1.507358 2.382126 0.000000 10 H 3.721760 2.114537 2.904571 1.089584 0.000000 11 H 2.775655 2.130342 3.236331 1.094671 1.751358 12 C 2.851074 2.531213 2.741889 1.525872 2.157150 13 H 2.259413 2.812053 2.901075 2.182406 3.075850 14 H 3.750694 3.465982 3.803269 2.157918 2.491028 15 H 3.374523 2.803705 2.547626 2.168001 2.504779 16 O 2.053963 2.327657 1.954139 3.673438 4.423449 17 O 2.504564 2.398769 1.298607 3.544870 4.183575 18 H 3.367555 2.263754 2.233825 3.745367 4.084580 19 O 3.340837 1.362390 2.200122 2.330939 2.367947 20 O 3.908093 2.340417 2.618382 3.647617 3.746935 11 12 13 14 15 11 H 0.000000 12 C 2.161388 0.000000 13 H 2.540095 1.089624 0.000000 14 H 2.479888 1.088758 1.759602 0.000000 15 H 3.070137 1.089346 1.759313 1.764563 0.000000 16 O 4.095362 4.138856 3.849013 5.198181 4.219561 17 O 4.276590 3.645488 3.467562 4.731329 3.384621 18 H 4.230084 4.693857 4.817593 5.690041 4.699880 19 O 2.789747 3.645738 4.110155 4.440662 3.830086 20 O 4.107801 4.801988 5.116114 5.705056 4.832296 16 17 18 19 20 16 O 0.000000 17 O 1.399135 0.000000 18 H 1.862153 2.403857 0.000000 19 O 2.984972 3.214810 1.924464 0.000000 20 O 2.746377 3.149779 0.975763 1.422428 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169028 -0.178546 1.891386 2 1 0 0.486191 0.252453 2.622793 3 1 0 1.695511 -1.006437 2.363351 4 1 0 1.888753 0.583883 1.601195 5 6 0 0.378806 -0.678290 0.705754 6 1 0 -0.359273 -1.426124 1.004767 7 6 0 -0.384975 0.393566 -0.114462 8 1 0 -0.270740 -0.411941 -1.145106 9 6 0 -1.800577 0.712750 0.293362 10 1 0 -2.088228 1.644154 -0.193401 11 1 0 -1.824445 0.902670 1.371168 12 6 0 -2.790925 -0.391301 -0.065201 13 1 0 -2.537415 -1.338151 0.410708 14 1 0 -3.793125 -0.114977 0.258271 15 1 0 -2.814192 -0.557656 -1.141518 16 8 0 1.252314 -1.254748 -0.257049 17 8 0 0.434637 -1.478817 -1.370053 18 1 0 1.766082 0.444972 -0.817950 19 8 0 0.273516 1.563821 -0.344678 20 8 0 1.592376 1.404505 -0.853135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583535 1.3140653 1.1897988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36089 -19.33708 -19.32430 -19.31015 -10.37956 Alpha occ. eigenvalues -- -10.37243 -10.31420 -10.30081 -10.29523 -1.27899 Alpha occ. eigenvalues -- -1.25343 -1.05690 -0.99570 -0.91363 -0.86691 Alpha occ. eigenvalues -- -0.80614 -0.75317 -0.71375 -0.64478 -0.62905 Alpha occ. eigenvalues -- -0.61749 -0.57444 -0.55927 -0.55000 -0.53955 Alpha occ. eigenvalues -- -0.52439 -0.50279 -0.50122 -0.48427 -0.47578 Alpha occ. eigenvalues -- -0.46651 -0.45247 -0.44509 -0.42679 -0.39290 Alpha occ. eigenvalues -- -0.35497 -0.31218 Alpha virt. eigenvalues -- 0.02501 0.03312 0.03862 0.04348 0.05303 Alpha virt. eigenvalues -- 0.05483 0.05726 0.06418 0.07227 0.07985 Alpha virt. eigenvalues -- 0.08209 0.09067 0.09214 0.10122 0.10652 Alpha virt. eigenvalues -- 0.11125 0.11426 0.11724 0.12916 0.12941 Alpha virt. eigenvalues -- 0.13320 0.13735 0.14292 0.14789 0.15076 Alpha virt. eigenvalues -- 0.15353 0.15525 0.15905 0.16484 0.17420 Alpha virt. eigenvalues -- 0.18507 0.19013 0.19508 0.19942 0.20602 Alpha virt. eigenvalues -- 0.20901 0.21391 0.22040 0.22689 0.23543 Alpha virt. eigenvalues -- 0.23857 0.24072 0.24505 0.24756 0.25725 Alpha virt. eigenvalues -- 0.26065 0.26562 0.27299 0.27404 0.27578 Alpha virt. eigenvalues -- 0.27936 0.28488 0.29093 0.29244 0.29710 Alpha virt. eigenvalues -- 0.29926 0.31319 0.31786 0.32439 0.32889 Alpha virt. eigenvalues -- 0.33439 0.33746 0.34498 0.35054 0.35532 Alpha virt. eigenvalues -- 0.36089 0.36318 0.36743 0.37565 0.38060 Alpha virt. eigenvalues -- 0.38711 0.38838 0.39314 0.39432 0.39914 Alpha virt. eigenvalues -- 0.40396 0.40926 0.41333 0.41795 0.42287 Alpha virt. eigenvalues -- 0.42461 0.42812 0.43394 0.43774 0.45055 Alpha virt. eigenvalues -- 0.45395 0.46253 0.46823 0.47567 0.48109 Alpha virt. eigenvalues -- 0.48553 0.48838 0.49138 0.49431 0.50299 Alpha virt. eigenvalues -- 0.51015 0.51858 0.52037 0.52563 0.53119 Alpha virt. eigenvalues -- 0.53603 0.54138 0.54455 0.55340 0.55474 Alpha virt. eigenvalues -- 0.56288 0.56886 0.56998 0.57513 0.59135 Alpha virt. eigenvalues -- 0.59313 0.60063 0.60512 0.60974 0.61095 Alpha virt. eigenvalues -- 0.62437 0.63749 0.63811 0.64459 0.65437 Alpha virt. eigenvalues -- 0.65682 0.66618 0.67617 0.68994 0.69448 Alpha virt. eigenvalues -- 0.70091 0.71589 0.72020 0.72704 0.73045 Alpha virt. eigenvalues -- 0.74075 0.74516 0.75711 0.76521 0.76717 Alpha virt. eigenvalues -- 0.77054 0.77424 0.78356 0.78428 0.80147 Alpha virt. eigenvalues -- 0.80644 0.81198 0.81550 0.82448 0.82947 Alpha virt. eigenvalues -- 0.83333 0.84208 0.84934 0.85357 0.85984 Alpha virt. eigenvalues -- 0.87738 0.88254 0.88536 0.89789 0.90064 Alpha virt. eigenvalues -- 0.90336 0.90847 0.91078 0.91429 0.92065 Alpha virt. eigenvalues -- 0.93393 0.93650 0.94543 0.94786 0.95919 Alpha virt. eigenvalues -- 0.96792 0.96900 0.97365 0.98197 0.98648 Alpha virt. eigenvalues -- 0.99455 1.00080 1.00520 1.01534 1.02087 Alpha virt. eigenvalues -- 1.02376 1.03531 1.03851 1.04724 1.06071 Alpha virt. eigenvalues -- 1.06198 1.07057 1.07320 1.07774 1.08886 Alpha virt. eigenvalues -- 1.09947 1.10340 1.11284 1.11773 1.12590 Alpha virt. eigenvalues -- 1.13130 1.14144 1.14914 1.15754 1.16415 Alpha virt. eigenvalues -- 1.16637 1.17597 1.18313 1.19174 1.19738 Alpha virt. eigenvalues -- 1.20012 1.20743 1.21704 1.22128 1.23315 Alpha virt. eigenvalues -- 1.23929 1.25068 1.25554 1.26351 1.26873 Alpha virt. eigenvalues -- 1.27788 1.28789 1.29326 1.30333 1.31283 Alpha virt. eigenvalues -- 1.32167 1.33547 1.34066 1.34683 1.35179 Alpha virt. eigenvalues -- 1.36414 1.36735 1.38667 1.38849 1.39149 Alpha virt. eigenvalues -- 1.40528 1.41566 1.41965 1.42445 1.43858 Alpha virt. eigenvalues -- 1.44606 1.45344 1.46044 1.46320 1.47456 Alpha virt. eigenvalues -- 1.48398 1.49061 1.50235 1.50981 1.51197 Alpha virt. eigenvalues -- 1.52187 1.53209 1.53269 1.54289 1.55683 Alpha virt. eigenvalues -- 1.56186 1.56619 1.56904 1.57883 1.58165 Alpha virt. eigenvalues -- 1.58806 1.59298 1.60004 1.61502 1.62142 Alpha virt. eigenvalues -- 1.62384 1.62731 1.63825 1.64621 1.65244 Alpha virt. eigenvalues -- 1.65943 1.66310 1.67497 1.67904 1.69058 Alpha virt. eigenvalues -- 1.69667 1.70425 1.71216 1.71440 1.71627 Alpha virt. eigenvalues -- 1.73329 1.73820 1.74605 1.75767 1.76425 Alpha virt. eigenvalues -- 1.77969 1.79112 1.80012 1.80658 1.81538 Alpha virt. eigenvalues -- 1.82094 1.83308 1.83973 1.85338 1.85791 Alpha virt. eigenvalues -- 1.86814 1.87374 1.87886 1.89031 1.90306 Alpha virt. eigenvalues -- 1.90808 1.93575 1.94184 1.94817 1.96026 Alpha virt. eigenvalues -- 1.97183 1.98186 1.99959 2.00353 2.02251 Alpha virt. eigenvalues -- 2.03344 2.03950 2.04972 2.06469 2.07270 Alpha virt. eigenvalues -- 2.08795 2.10182 2.10663 2.11530 2.12312 Alpha virt. eigenvalues -- 2.13082 2.13339 2.13778 2.15126 2.16277 Alpha virt. eigenvalues -- 2.17691 2.18565 2.18908 2.20430 2.21610 Alpha virt. eigenvalues -- 2.23124 2.24585 2.25094 2.25749 2.27994 Alpha virt. eigenvalues -- 2.28597 2.29435 2.30660 2.32846 2.33550 Alpha virt. eigenvalues -- 2.34707 2.36020 2.37481 2.38066 2.40300 Alpha virt. eigenvalues -- 2.40443 2.41463 2.42964 2.44552 2.45824 Alpha virt. eigenvalues -- 2.47295 2.49230 2.51150 2.53105 2.53500 Alpha virt. eigenvalues -- 2.56142 2.56730 2.60323 2.60882 2.62166 Alpha virt. eigenvalues -- 2.63439 2.65477 2.66425 2.68147 2.69733 Alpha virt. eigenvalues -- 2.70708 2.72615 2.75792 2.76084 2.78663 Alpha virt. eigenvalues -- 2.78832 2.80864 2.83462 2.84831 2.86925 Alpha virt. eigenvalues -- 2.87985 2.90725 2.92090 2.93677 2.94745 Alpha virt. eigenvalues -- 2.97337 2.99598 3.01312 3.02647 3.05663 Alpha virt. eigenvalues -- 3.08096 3.08621 3.09248 3.14172 3.16066 Alpha virt. eigenvalues -- 3.17379 3.17799 3.18674 3.19701 3.20561 Alpha virt. eigenvalues -- 3.23706 3.24011 3.25308 3.27691 3.28587 Alpha virt. eigenvalues -- 3.29049 3.31434 3.32513 3.35210 3.37798 Alpha virt. eigenvalues -- 3.39417 3.39754 3.40686 3.42191 3.43008 Alpha virt. eigenvalues -- 3.43624 3.45865 3.47152 3.48405 3.48556 Alpha virt. eigenvalues -- 3.49231 3.51359 3.52754 3.53612 3.53758 Alpha virt. eigenvalues -- 3.54774 3.56114 3.58158 3.58859 3.60219 Alpha virt. eigenvalues -- 3.61044 3.63174 3.64305 3.67056 3.68260 Alpha virt. eigenvalues -- 3.69517 3.70735 3.72267 3.72741 3.73980 Alpha virt. eigenvalues -- 3.74839 3.76118 3.77805 3.78432 3.79310 Alpha virt. eigenvalues -- 3.80574 3.81998 3.82606 3.85115 3.85294 Alpha virt. eigenvalues -- 3.85954 3.88687 3.91284 3.91898 3.92904 Alpha virt. eigenvalues -- 3.95002 3.96234 3.97609 3.98060 4.00044 Alpha virt. eigenvalues -- 4.01360 4.02790 4.03467 4.04642 4.07683 Alpha virt. eigenvalues -- 4.07984 4.08346 4.09248 4.11577 4.12637 Alpha virt. eigenvalues -- 4.17474 4.19240 4.19777 4.21650 4.22873 Alpha virt. eigenvalues -- 4.24330 4.25610 4.27014 4.27491 4.28684 Alpha virt. eigenvalues -- 4.29799 4.31215 4.32868 4.34854 4.35865 Alpha virt. eigenvalues -- 4.37901 4.38559 4.39507 4.41525 4.42875 Alpha virt. eigenvalues -- 4.43222 4.44939 4.46863 4.50623 4.52187 Alpha virt. eigenvalues -- 4.52601 4.54279 4.55001 4.57553 4.58864 Alpha virt. eigenvalues -- 4.61080 4.61269 4.61700 4.64043 4.65162 Alpha virt. eigenvalues -- 4.66404 4.67965 4.69044 4.70338 4.73870 Alpha virt. eigenvalues -- 4.74918 4.75613 4.77332 4.78860 4.79399 Alpha virt. eigenvalues -- 4.82178 4.84153 4.86092 4.87089 4.89380 Alpha virt. eigenvalues -- 4.90328 4.91434 4.93221 4.96634 4.97452 Alpha virt. eigenvalues -- 4.98952 4.99455 5.01357 5.02278 5.03944 Alpha virt. eigenvalues -- 5.05410 5.06929 5.08469 5.09535 5.12204 Alpha virt. eigenvalues -- 5.13153 5.14380 5.15574 5.18700 5.20573 Alpha virt. eigenvalues -- 5.23254 5.24275 5.25340 5.25795 5.26421 Alpha virt. eigenvalues -- 5.28244 5.29695 5.31170 5.34417 5.34590 Alpha virt. eigenvalues -- 5.37019 5.39067 5.41113 5.43956 5.46962 Alpha virt. eigenvalues -- 5.50200 5.51438 5.53746 5.55818 5.58435 Alpha virt. eigenvalues -- 5.61416 5.63218 5.65895 5.70877 5.74027 Alpha virt. eigenvalues -- 5.77926 5.80176 5.86354 5.89561 5.92103 Alpha virt. eigenvalues -- 5.92869 5.93972 5.95144 5.97970 5.99767 Alpha virt. eigenvalues -- 6.03065 6.05155 6.07966 6.09901 6.14555 Alpha virt. eigenvalues -- 6.16463 6.21861 6.26111 6.30232 6.34730 Alpha virt. eigenvalues -- 6.38013 6.44268 6.46982 6.48596 6.52289 Alpha virt. eigenvalues -- 6.54746 6.56619 6.58549 6.59628 6.60973 Alpha virt. eigenvalues -- 6.63152 6.64139 6.65140 6.69090 6.70486 Alpha virt. eigenvalues -- 6.72067 6.74818 6.77339 6.80141 6.87790 Alpha virt. eigenvalues -- 6.89604 6.93666 6.94516 6.94910 6.97077 Alpha virt. eigenvalues -- 6.98505 7.02886 7.06093 7.07448 7.09290 Alpha virt. eigenvalues -- 7.12308 7.13465 7.15578 7.19090 7.27437 Alpha virt. eigenvalues -- 7.29879 7.31833 7.40380 7.44198 7.45242 Alpha virt. eigenvalues -- 7.51868 7.54037 7.61699 7.63835 7.69158 Alpha virt. eigenvalues -- 7.88650 8.00864 8.02414 8.21199 8.44668 Alpha virt. eigenvalues -- 8.52011 14.35277 15.38097 15.46887 15.77747 Alpha virt. eigenvalues -- 17.29704 17.61187 18.22875 18.64323 19.13346 Beta occ. eigenvalues -- -19.35652 -19.33577 -19.32353 -19.29938 -10.37420 Beta occ. eigenvalues -- -10.37194 -10.31441 -10.30074 -10.29506 -1.27134 Beta occ. eigenvalues -- -1.24285 -1.05068 -0.97743 -0.90774 -0.86176 Beta occ. eigenvalues -- -0.79841 -0.75029 -0.71006 -0.62890 -0.62022 Beta occ. eigenvalues -- -0.60535 -0.56799 -0.55309 -0.54758 -0.52797 Beta occ. eigenvalues -- -0.51443 -0.49897 -0.49480 -0.48074 -0.47405 Beta occ. eigenvalues -- -0.45901 -0.44828 -0.42635 -0.41717 -0.36231 Beta occ. eigenvalues -- -0.33863 Beta virt. eigenvalues -- -0.06310 0.02624 0.03362 0.03956 0.04422 Beta virt. eigenvalues -- 0.05359 0.05543 0.05832 0.06486 0.07381 Beta virt. eigenvalues -- 0.08076 0.08312 0.09262 0.09426 0.10200 Beta virt. eigenvalues -- 0.10870 0.11192 0.11524 0.11824 0.12998 Beta virt. eigenvalues -- 0.13280 0.13443 0.13854 0.14354 0.14919 Beta virt. eigenvalues -- 0.15168 0.15415 0.15588 0.16018 0.16657 Beta virt. eigenvalues -- 0.17554 0.18661 0.19251 0.19622 0.20143 Beta virt. eigenvalues -- 0.20774 0.21139 0.21507 0.22256 0.22823 Beta virt. eigenvalues -- 0.23673 0.23963 0.24578 0.24599 0.25160 Beta virt. eigenvalues -- 0.25801 0.26191 0.26707 0.27440 0.27502 Beta virt. eigenvalues -- 0.27832 0.28041 0.28678 0.29235 0.29395 Beta virt. eigenvalues -- 0.29860 0.30114 0.31533 0.32040 0.32553 Beta virt. eigenvalues -- 0.32979 0.33510 0.33878 0.34690 0.35178 Beta virt. eigenvalues -- 0.35619 0.36349 0.36501 0.36847 0.37677 Beta virt. eigenvalues -- 0.38170 0.38836 0.39059 0.39385 0.39633 Beta virt. eigenvalues -- 0.40039 0.40527 0.41010 0.41434 0.41873 Beta virt. eigenvalues -- 0.42407 0.42572 0.42879 0.43468 0.43887 Beta virt. eigenvalues -- 0.45151 0.45476 0.46305 0.46884 0.47647 Beta virt. eigenvalues -- 0.48323 0.48860 0.49037 0.49215 0.49510 Beta virt. eigenvalues -- 0.50469 0.51179 0.51970 0.52264 0.52672 Beta virt. eigenvalues -- 0.53211 0.53758 0.54192 0.54529 0.55429 Beta virt. eigenvalues -- 0.55698 0.56330 0.56996 0.57140 0.57635 Beta virt. eigenvalues -- 0.59262 0.59419 0.60119 0.60614 0.61034 Beta virt. eigenvalues -- 0.61170 0.62529 0.63844 0.63864 0.64566 Beta virt. eigenvalues -- 0.65522 0.65804 0.66798 0.67712 0.69062 Beta virt. eigenvalues -- 0.69562 0.70187 0.71653 0.72089 0.72806 Beta virt. eigenvalues -- 0.73105 0.74146 0.74602 0.75804 0.76632 Beta virt. eigenvalues -- 0.76754 0.77166 0.77585 0.78424 0.78551 Beta virt. eigenvalues -- 0.80225 0.80706 0.81267 0.81673 0.82507 Beta virt. eigenvalues -- 0.83064 0.83444 0.84285 0.85018 0.85447 Beta virt. eigenvalues -- 0.86080 0.87831 0.88358 0.88604 0.89884 Beta virt. eigenvalues -- 0.90168 0.90406 0.90978 0.91171 0.91530 Beta virt. eigenvalues -- 0.92162 0.93572 0.93754 0.94606 0.94869 Beta virt. eigenvalues -- 0.96045 0.96909 0.96938 0.97444 0.98329 Beta virt. eigenvalues -- 0.98807 0.99538 1.00215 1.00626 1.01772 Beta virt. eigenvalues -- 1.02207 1.02566 1.03609 1.03918 1.04829 Beta virt. eigenvalues -- 1.06140 1.06290 1.07208 1.07381 1.07817 Beta virt. eigenvalues -- 1.08999 1.10004 1.10390 1.11324 1.11874 Beta virt. eigenvalues -- 1.12706 1.13257 1.14252 1.15001 1.15812 Beta virt. eigenvalues -- 1.16463 1.16736 1.17721 1.18364 1.19253 Beta virt. eigenvalues -- 1.19773 1.20082 1.20807 1.21787 1.22186 Beta virt. eigenvalues -- 1.23415 1.24030 1.25142 1.25639 1.26419 Beta virt. eigenvalues -- 1.27015 1.27871 1.28882 1.29393 1.30462 Beta virt. eigenvalues -- 1.31353 1.32298 1.33607 1.34136 1.34807 Beta virt. eigenvalues -- 1.35258 1.36534 1.36793 1.38774 1.38904 Beta virt. eigenvalues -- 1.39321 1.40656 1.41743 1.42062 1.42565 Beta virt. eigenvalues -- 1.43899 1.44732 1.45470 1.46149 1.46379 Beta virt. eigenvalues -- 1.47537 1.48500 1.49138 1.50363 1.51085 Beta virt. eigenvalues -- 1.51377 1.52271 1.53363 1.53368 1.54447 Beta virt. eigenvalues -- 1.55823 1.56248 1.56695 1.57063 1.57970 Beta virt. eigenvalues -- 1.58211 1.58927 1.59387 1.60096 1.61598 Beta virt. eigenvalues -- 1.62217 1.62456 1.62887 1.63907 1.64710 Beta virt. eigenvalues -- 1.65392 1.66091 1.66468 1.67616 1.68039 Beta virt. eigenvalues -- 1.69254 1.69788 1.70542 1.71436 1.71568 Beta virt. eigenvalues -- 1.71734 1.73453 1.73900 1.74754 1.76028 Beta virt. eigenvalues -- 1.76484 1.78155 1.79358 1.80148 1.80776 Beta virt. eigenvalues -- 1.81752 1.82194 1.83531 1.84107 1.85691 Beta virt. eigenvalues -- 1.85971 1.86937 1.87489 1.88109 1.89199 Beta virt. eigenvalues -- 1.90437 1.91017 1.93713 1.94313 1.94980 Beta virt. eigenvalues -- 1.96212 1.97401 1.98360 2.00112 2.00517 Beta virt. eigenvalues -- 2.02396 2.03592 2.04205 2.05213 2.06575 Beta virt. eigenvalues -- 2.07582 2.08926 2.10336 2.10780 2.11665 Beta virt. eigenvalues -- 2.12445 2.13225 2.13488 2.13944 2.15275 Beta virt. eigenvalues -- 2.16363 2.17839 2.18869 2.19069 2.20703 Beta virt. eigenvalues -- 2.21744 2.23240 2.24768 2.25312 2.25933 Beta virt. eigenvalues -- 2.28264 2.28847 2.29643 2.30805 2.33082 Beta virt. eigenvalues -- 2.33783 2.35008 2.36275 2.37679 2.38332 Beta virt. eigenvalues -- 2.40592 2.40658 2.41730 2.43245 2.44834 Beta virt. eigenvalues -- 2.46049 2.47626 2.49578 2.51448 2.53323 Beta virt. eigenvalues -- 2.53744 2.56301 2.57136 2.60571 2.61147 Beta virt. eigenvalues -- 2.62532 2.63750 2.65825 2.66706 2.68380 Beta virt. eigenvalues -- 2.70065 2.70984 2.72854 2.76036 2.76305 Beta virt. eigenvalues -- 2.78807 2.79030 2.81304 2.83713 2.85154 Beta virt. eigenvalues -- 2.87201 2.88284 2.90991 2.92413 2.94020 Beta virt. eigenvalues -- 2.95150 2.97712 2.99869 3.01716 3.02949 Beta virt. eigenvalues -- 3.05894 3.08474 3.08803 3.09525 3.14525 Beta virt. eigenvalues -- 3.16361 3.17691 3.18105 3.18910 3.19898 Beta virt. eigenvalues -- 3.20708 3.23942 3.24336 3.25568 3.27959 Beta virt. eigenvalues -- 3.28857 3.29302 3.31708 3.32768 3.35684 Beta virt. eigenvalues -- 3.37978 3.39595 3.40067 3.40852 3.42618 Beta virt. eigenvalues -- 3.43346 3.43957 3.46020 3.47335 3.48488 Beta virt. eigenvalues -- 3.48894 3.49532 3.51463 3.52912 3.53947 Beta virt. eigenvalues -- 3.54022 3.54862 3.56358 3.58386 3.59001 Beta virt. eigenvalues -- 3.60403 3.61206 3.63446 3.64526 3.67245 Beta virt. eigenvalues -- 3.68674 3.69752 3.70963 3.72432 3.72871 Beta virt. eigenvalues -- 3.74224 3.74981 3.76306 3.78040 3.78541 Beta virt. eigenvalues -- 3.79629 3.80736 3.82256 3.83041 3.85296 Beta virt. eigenvalues -- 3.85551 3.86458 3.89077 3.91571 3.92038 Beta virt. eigenvalues -- 3.93268 3.95241 3.96528 3.97805 3.98286 Beta virt. eigenvalues -- 4.00390 4.01687 4.03314 4.03625 4.05054 Beta virt. eigenvalues -- 4.07905 4.08282 4.08472 4.09556 4.11897 Beta virt. eigenvalues -- 4.12771 4.17712 4.19366 4.19964 4.21936 Beta virt. eigenvalues -- 4.23244 4.24574 4.25834 4.27189 4.27722 Beta virt. eigenvalues -- 4.29001 4.30091 4.31559 4.33142 4.35087 Beta virt. eigenvalues -- 4.36437 4.38359 4.38790 4.39817 4.41764 Beta virt. eigenvalues -- 4.43224 4.43645 4.45126 4.47041 4.51221 Beta virt. eigenvalues -- 4.52428 4.52926 4.54416 4.55180 4.57680 Beta virt. eigenvalues -- 4.59041 4.61254 4.61492 4.61922 4.64204 Beta virt. eigenvalues -- 4.65614 4.66535 4.68144 4.69130 4.70538 Beta virt. eigenvalues -- 4.74053 4.75071 4.75994 4.77556 4.79045 Beta virt. eigenvalues -- 4.79843 4.82453 4.84426 4.86310 4.87207 Beta virt. eigenvalues -- 4.89476 4.90630 4.91609 4.93513 4.96761 Beta virt. eigenvalues -- 4.97583 4.99133 4.99592 5.01497 5.02332 Beta virt. eigenvalues -- 5.04081 5.05543 5.07058 5.08601 5.09635 Beta virt. eigenvalues -- 5.12350 5.13342 5.14590 5.15789 5.18850 Beta virt. eigenvalues -- 5.20730 5.23431 5.24489 5.25430 5.25942 Beta virt. eigenvalues -- 5.26580 5.28438 5.29955 5.31307 5.34654 Beta virt. eigenvalues -- 5.34805 5.37170 5.39269 5.41251 5.44070 Beta virt. eigenvalues -- 5.47190 5.50308 5.51590 5.53893 5.55887 Beta virt. eigenvalues -- 5.58869 5.61558 5.63473 5.66120 5.71254 Beta virt. eigenvalues -- 5.74476 5.78078 5.80511 5.86624 5.89897 Beta virt. eigenvalues -- 5.92451 5.93067 5.94289 5.95275 5.98261 Beta virt. eigenvalues -- 5.99912 6.03212 6.05332 6.08207 6.10151 Beta virt. eigenvalues -- 6.14857 6.17067 6.22364 6.26732 6.30776 Beta virt. eigenvalues -- 6.35310 6.38686 6.44783 6.47346 6.48967 Beta virt. eigenvalues -- 6.52517 6.54981 6.56858 6.58864 6.59917 Beta virt. eigenvalues -- 6.61507 6.63718 6.65680 6.66014 6.69767 Beta virt. eigenvalues -- 6.71377 6.72656 6.75816 6.77819 6.81212 Beta virt. eigenvalues -- 6.88762 6.90412 6.94151 6.95288 6.95956 Beta virt. eigenvalues -- 6.97909 6.99230 7.03876 7.07004 7.08392 Beta virt. eigenvalues -- 7.10388 7.13810 7.14417 7.16933 7.19897 Beta virt. eigenvalues -- 7.28516 7.30953 7.32834 7.40987 7.44880 Beta virt. eigenvalues -- 7.46160 7.52680 7.55467 7.62143 7.64479 Beta virt. eigenvalues -- 7.70619 7.89564 8.02527 8.02805 8.21491 Beta virt. eigenvalues -- 8.45237 8.52289 14.36622 15.38712 15.47062 Beta virt. eigenvalues -- 15.77939 17.29807 17.61257 18.22913 18.64857 Beta virt. eigenvalues -- 19.13566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.150887 0.396380 0.448234 0.395636 -0.212086 -0.126529 2 H 0.396380 0.359028 0.001279 -0.019668 0.012331 -0.013307 3 H 0.448234 0.001279 0.384818 -0.000415 -0.021803 -0.042540 4 H 0.395636 -0.019668 -0.000415 0.405757 -0.059389 0.005634 5 C -0.212086 0.012331 -0.021803 -0.059389 5.905492 0.333123 6 H -0.126529 -0.013307 -0.042540 0.005634 0.333123 0.694385 7 C -0.018509 0.014371 0.007919 -0.047658 -0.206350 -0.168202 8 H 0.009238 0.004581 0.000921 -0.005437 -0.096134 -0.072701 9 C -0.079522 -0.008961 0.005027 -0.006917 0.030072 0.051718 10 H 0.000348 -0.000069 0.000183 -0.001330 0.010108 0.004253 11 H -0.000892 -0.004123 0.002119 0.000376 -0.035997 -0.002585 12 C -0.009733 0.000679 0.001328 -0.002213 -0.025717 -0.032786 13 H 0.003682 -0.000022 0.000858 0.000362 0.015208 -0.004090 14 H -0.000560 0.000030 -0.000228 -0.000126 -0.006602 0.001811 15 H 0.000673 -0.000219 0.000236 0.000004 0.011958 0.000859 16 O 0.070627 -0.003382 0.009929 0.015748 -0.202447 -0.145231 17 O -0.015766 -0.000642 0.001317 -0.002106 0.031238 0.005013 18 H -0.004693 -0.002079 -0.000397 -0.015762 -0.012285 0.007227 19 O 0.073334 -0.000011 -0.000044 0.028013 -0.016488 0.004527 20 O -0.015073 0.003644 -0.001464 -0.011948 -0.013577 0.000551 7 8 9 10 11 12 1 C -0.018509 0.009238 -0.079522 0.000348 -0.000892 -0.009733 2 H 0.014371 0.004581 -0.008961 -0.000069 -0.004123 0.000679 3 H 0.007919 0.000921 0.005027 0.000183 0.002119 0.001328 4 H -0.047658 -0.005437 -0.006917 -0.001330 0.000376 -0.002213 5 C -0.206350 -0.096134 0.030072 0.010108 -0.035997 -0.025717 6 H -0.168202 -0.072701 0.051718 0.004253 -0.002585 -0.032786 7 C 7.046248 0.168277 -0.696005 -0.075800 -0.157152 0.070436 8 H 0.168277 0.649100 -0.122682 -0.006596 0.011907 -0.014580 9 C -0.696005 -0.122682 6.341030 0.475087 0.510232 -0.038450 10 H -0.075800 -0.006596 0.475087 0.468243 -0.034063 -0.056702 11 H -0.157152 0.011907 0.510232 -0.034063 0.532219 -0.035949 12 C 0.070436 -0.014580 -0.038450 -0.056702 -0.035949 5.920432 13 H -0.018138 0.001154 0.038892 0.005880 0.004663 0.270520 14 H 0.011084 0.001153 -0.067107 -0.005499 -0.021907 0.477188 15 H -0.020270 -0.025336 0.015366 -0.007234 -0.001241 0.386467 16 O 0.125016 0.038677 -0.029815 -0.005413 -0.001405 0.004261 17 O -0.182939 -0.033307 0.008404 0.002744 -0.000507 0.005051 18 H -0.006182 -0.025871 0.026639 -0.000694 0.002706 0.000835 19 O -0.546361 -0.020408 0.107235 0.014659 0.012148 0.022049 20 O -0.084577 0.054551 -0.026878 -0.010280 -0.003926 -0.002251 13 14 15 16 17 18 1 C 0.003682 -0.000560 0.000673 0.070627 -0.015766 -0.004693 2 H -0.000022 0.000030 -0.000219 -0.003382 -0.000642 -0.002079 3 H 0.000858 -0.000228 0.000236 0.009929 0.001317 -0.000397 4 H 0.000362 -0.000126 0.000004 0.015748 -0.002106 -0.015762 5 C 0.015208 -0.006602 0.011958 -0.202447 0.031238 -0.012285 6 H -0.004090 0.001811 0.000859 -0.145231 0.005013 0.007227 7 C -0.018138 0.011084 -0.020270 0.125016 -0.182939 -0.006182 8 H 0.001154 0.001153 -0.025336 0.038677 -0.033307 -0.025871 9 C 0.038892 -0.067107 0.015366 -0.029815 0.008404 0.026639 10 H 0.005880 -0.005499 -0.007234 -0.005413 0.002744 -0.000694 11 H 0.004663 -0.021907 -0.001241 -0.001405 -0.000507 0.002706 12 C 0.270520 0.477188 0.386467 0.004261 0.005051 0.000835 13 H 0.408017 -0.042233 0.007058 -0.008234 0.015996 -0.000736 14 H -0.042233 0.428979 0.002149 0.001351 -0.000097 0.000337 15 H 0.007058 0.002149 0.379796 -0.001024 0.004306 0.000306 16 O -0.008234 0.001351 -0.001024 8.884064 -0.236170 -0.005706 17 O 0.015996 -0.000097 0.004306 -0.236170 8.918887 0.015746 18 H -0.000736 0.000337 0.000306 -0.005706 0.015746 0.599316 19 O 0.006257 -0.002082 0.000976 0.027272 0.015092 0.026626 20 O -0.000592 0.000125 0.000351 -0.036612 0.008279 0.078661 19 20 1 C 0.073334 -0.015073 2 H -0.000011 0.003644 3 H -0.000044 -0.001464 4 H 0.028013 -0.011948 5 C -0.016488 -0.013577 6 H 0.004527 0.000551 7 C -0.546361 -0.084577 8 H -0.020408 0.054551 9 C 0.107235 -0.026878 10 H 0.014659 -0.010280 11 H 0.012148 -0.003926 12 C 0.022049 -0.002251 13 H 0.006257 -0.000592 14 H -0.002082 0.000125 15 H 0.000976 0.000351 16 O 0.027272 -0.036612 17 O 0.015092 0.008279 18 H 0.026626 0.078661 19 O 9.109843 -0.296174 20 O -0.296174 8.823704 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018822 -0.007097 0.006776 -0.008894 0.004422 -0.002862 2 H -0.007097 0.007798 -0.001192 0.002055 0.002910 -0.005592 3 H 0.006776 -0.001192 0.002039 -0.000355 -0.002629 -0.001660 4 H -0.008894 0.002055 -0.000355 -0.003671 0.007540 -0.000423 5 C 0.004422 0.002910 -0.002629 0.007540 0.034598 -0.015452 6 H -0.002862 -0.005592 -0.001660 -0.000423 -0.015452 0.031453 7 C -0.005055 0.000484 -0.000152 0.003854 -0.028903 -0.040568 8 H -0.001852 -0.001581 0.000130 -0.001148 0.008694 0.000999 9 C -0.001908 -0.000554 0.000028 -0.000092 0.023460 0.016707 10 H 0.000129 -0.000317 0.000045 -0.000056 0.004443 0.001418 11 H 0.000327 -0.001008 -0.000058 0.000083 0.001203 0.001873 12 C 0.000312 0.000985 0.000157 0.000095 -0.002373 -0.006954 13 H -0.000256 0.000430 0.000043 0.000023 -0.000159 -0.002958 14 H -0.000044 -0.000123 -0.000023 -0.000003 0.000873 0.001060 15 H -0.000057 0.000122 0.000020 -0.000024 -0.001020 -0.001306 16 O 0.001898 0.000545 0.000318 -0.000429 -0.003905 -0.000955 17 O 0.001787 -0.001111 -0.000526 0.000507 0.012297 0.016849 18 H 0.001052 -0.000761 0.000010 -0.000220 -0.000373 0.001591 19 O -0.001017 0.003608 -0.000095 -0.000004 0.001537 0.000788 20 O 0.001287 -0.001385 0.000047 -0.001329 -0.000660 0.001623 7 8 9 10 11 12 1 C -0.005055 -0.001852 -0.001908 0.000129 0.000327 0.000312 2 H 0.000484 -0.001581 -0.000554 -0.000317 -0.001008 0.000985 3 H -0.000152 0.000130 0.000028 0.000045 -0.000058 0.000157 4 H 0.003854 -0.001148 -0.000092 -0.000056 0.000083 0.000095 5 C -0.028903 0.008694 0.023460 0.004443 0.001203 -0.002373 6 H -0.040568 0.000999 0.016707 0.001418 0.001873 -0.006954 7 C 1.006667 -0.039532 -0.198073 -0.036689 0.004714 0.038666 8 H -0.039532 -0.053942 0.017685 0.003130 -0.000188 -0.002520 9 C -0.198073 0.017685 0.058516 0.016511 0.000978 -0.017529 10 H -0.036689 0.003130 0.016511 0.007686 -0.000953 -0.003880 11 H 0.004714 -0.000188 0.000978 -0.000953 0.002555 0.000923 12 C 0.038666 -0.002520 -0.017529 -0.003880 0.000923 0.018223 13 H 0.014011 -0.001468 -0.008113 -0.001394 0.000673 0.002971 14 H -0.009247 0.000785 0.007553 0.001507 0.000537 -0.003296 15 H 0.012587 0.000791 -0.006086 -0.000713 -0.000115 0.000999 16 O 0.017050 -0.001861 -0.004950 -0.000660 -0.000164 0.001073 17 O -0.142534 -0.049808 0.026686 0.002301 0.001147 -0.008463 18 H -0.008397 0.002967 0.001434 0.000262 0.000238 -0.000431 19 O -0.112974 0.002749 0.022502 0.003995 0.000902 -0.001652 20 O -0.003466 0.002081 0.002991 0.000667 0.000436 -0.000403 13 14 15 16 17 18 1 C -0.000256 -0.000044 -0.000057 0.001898 0.001787 0.001052 2 H 0.000430 -0.000123 0.000122 0.000545 -0.001111 -0.000761 3 H 0.000043 -0.000023 0.000020 0.000318 -0.000526 0.000010 4 H 0.000023 -0.000003 -0.000024 -0.000429 0.000507 -0.000220 5 C -0.000159 0.000873 -0.001020 -0.003905 0.012297 -0.000373 6 H -0.002958 0.001060 -0.001306 -0.000955 0.016849 0.001591 7 C 0.014011 -0.009247 0.012587 0.017050 -0.142534 -0.008397 8 H -0.001468 0.000785 0.000791 -0.001861 -0.049808 0.002967 9 C -0.008113 0.007553 -0.006086 -0.004950 0.026686 0.001434 10 H -0.001394 0.001507 -0.000713 -0.000660 0.002301 0.000262 11 H 0.000673 0.000537 -0.000115 -0.000164 0.001147 0.000238 12 C 0.002971 -0.003296 0.000999 0.001073 -0.008463 -0.000431 13 H 0.002474 -0.002415 0.001171 0.000219 -0.001952 -0.000082 14 H -0.002415 -0.000773 -0.000136 -0.000197 0.001031 0.000006 15 H 0.001171 -0.000136 -0.000684 0.000244 -0.001866 -0.000088 16 O 0.000219 -0.000197 0.000244 0.056092 -0.031508 -0.001060 17 O -0.001952 0.001031 -0.001866 -0.031508 0.564300 0.004694 18 H -0.000082 0.000006 -0.000088 -0.001060 0.004694 -0.002055 19 O -0.000584 0.000565 -0.000708 -0.000363 0.014309 -0.003117 20 O -0.000122 0.000000 -0.000063 -0.003064 0.000417 0.005082 19 20 1 C -0.001017 0.001287 2 H 0.003608 -0.001385 3 H -0.000095 0.000047 4 H -0.000004 -0.001329 5 C 0.001537 -0.000660 6 H 0.000788 0.001623 7 C -0.112974 -0.003466 8 H 0.002749 0.002081 9 C 0.022502 0.002991 10 H 0.003995 0.000667 11 H 0.000902 0.000436 12 C -0.001652 -0.000403 13 H -0.000584 -0.000122 14 H 0.000565 0.000000 15 H -0.000708 -0.000063 16 O -0.000363 -0.003064 17 O 0.014309 0.000417 18 H -0.003117 0.005082 19 O 0.232874 -0.019017 20 O -0.019017 0.036408 Mulliken charges and spin densities: 1 2 1 C -1.065677 0.007772 2 H 0.260160 -0.001783 3 H 0.202721 0.002922 4 H 0.321440 -0.002491 5 C 0.559346 0.046503 6 H 0.498869 -0.004367 7 C 0.784791 0.472442 8 H 0.483492 -0.113888 9 C -0.533363 -0.042254 10 H 0.222174 -0.002568 11 H 0.223379 0.014103 12 C -0.940866 0.016904 13 H 0.295498 0.002513 14 H 0.222233 -0.002339 15 H 0.244819 0.003069 16 O -0.501506 0.028326 17 O -0.560539 0.408558 18 H 0.316005 0.000750 19 O -0.566463 0.144299 20 O -0.466514 0.021530 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.281356 0.006420 5 C 1.058215 0.042136 7 C 0.784791 0.472442 9 C -0.087810 -0.030718 12 C -0.178315 0.020145 16 O -0.501506 0.028326 17 O -0.077047 0.294670 19 O -0.566463 0.144299 20 O -0.150508 0.022280 Electronic spatial extent (au): = 1229.5722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3645 Y= -0.0021 Z= 3.0076 Tot= 3.8258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2174 YY= -62.0992 ZZ= -54.7556 XY= -1.2196 XZ= 2.2905 YZ= -1.9466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1400 YY= -5.7418 ZZ= 1.6018 XY= -1.2196 XZ= 2.2905 YZ= -1.9466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1714 YYY= 0.0205 ZZZ= -0.7955 XYY= -4.3982 XXY= 1.2587 XXZ= -1.1913 XZZ= 2.8726 YZZ= 1.6280 YYZ= 5.8801 XYZ= -0.3216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.6014 YYYY= -417.4037 ZZZZ= -366.1948 XXXY= -7.3489 XXXZ= -10.0903 YYYX= -4.6879 YYYZ= -6.5772 ZZZX= 0.7167 ZZZY= -2.2634 XXYY= -206.3508 XXZZ= -187.8040 YYZZ= -134.1602 XXYZ= 1.2022 YYXZ= 4.7150 ZZXY= -2.2443 N-N= 5.214723078218D+02 E-N=-2.209212521739D+03 KE= 4.949750587513D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00160 1.79498 0.64049 0.59874 2 H(1) 0.00018 0.81648 0.29134 0.27235 3 H(1) 0.00192 8.58833 3.06453 2.86476 4 H(1) -0.00020 -0.90993 -0.32469 -0.30352 5 C(13) -0.01289 -14.49188 -5.17106 -4.83397 6 H(1) 0.00109 4.85269 1.73156 1.61868 7 C(13) 0.04090 45.97678 16.40566 15.33620 8 H(1) -0.00865 -38.67781 -13.80121 -12.90153 9 C(13) -0.00750 -8.43301 -3.00911 -2.81295 10 H(1) 0.00099 4.43306 1.58182 1.47871 11 H(1) 0.00994 44.42845 15.85317 14.81973 12 C(13) 0.00967 10.86875 3.87824 3.62542 13 H(1) -0.00014 -0.60534 -0.21600 -0.20192 14 H(1) 0.00018 0.80950 0.28885 0.27002 15 H(1) -0.00024 -1.05762 -0.37739 -0.35278 16 O(17) 0.04534 -27.48333 -9.80674 -9.16745 17 O(17) 0.04432 -26.86760 -9.58703 -8.96207 18 H(1) -0.00074 -3.32092 -1.18499 -1.10774 19 O(17) 0.02344 -14.21211 -5.07124 -4.74065 20 O(17) 0.00828 -5.01934 -1.79103 -1.67427 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000893 -0.008172 0.007279 2 Atom -0.003583 -0.003068 0.006651 3 Atom -0.001416 -0.001039 0.002455 4 Atom 0.001179 -0.002348 0.001169 5 Atom 0.005802 0.032415 -0.038217 6 Atom -0.004415 0.002389 0.002026 7 Atom -0.247187 -0.188482 0.435669 8 Atom -0.044034 0.059332 -0.015298 9 Atom 0.002925 -0.005089 0.002164 10 Atom 0.005745 0.000022 -0.005766 11 Atom 0.002137 -0.004282 0.002145 12 Atom 0.011296 -0.003089 -0.008207 13 Atom 0.003279 -0.000380 -0.002898 14 Atom 0.004115 -0.002076 -0.002039 15 Atom 0.007004 -0.003626 -0.003378 16 Atom -0.151679 0.230003 -0.078324 17 Atom -0.476444 1.397324 -0.920880 18 Atom 0.002980 0.007705 -0.010685 19 Atom -0.182007 -0.356824 0.538831 20 Atom -0.128997 -0.063164 0.192161 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000437 0.011962 0.000965 2 Atom -0.000351 0.001881 0.001009 3 Atom -0.001051 0.003156 -0.001027 4 Atom 0.001048 0.005552 0.000653 5 Atom -0.068369 0.015575 -0.010245 6 Atom 0.002239 -0.003808 -0.007020 7 Atom 0.028908 0.088886 0.233208 8 Atom -0.071324 -0.034793 0.092934 9 Atom -0.004468 -0.007976 0.007463 10 Atom -0.007218 -0.001030 0.001285 11 Atom -0.002638 -0.005797 0.002061 12 Atom 0.008175 -0.001919 -0.000091 13 Atom 0.003776 -0.003167 -0.001384 14 Atom 0.000259 -0.001181 0.000254 15 Atom 0.002090 0.002447 0.001514 16 Atom -0.004052 -0.030389 -0.182244 17 Atom -1.027616 0.006336 -0.011268 18 Atom 0.002083 -0.003336 0.004598 19 Atom 0.097256 0.446087 0.225024 20 Atom -0.004176 -0.028339 -0.045554 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.141 -0.407 -0.380 0.5886 0.6462 -0.4858 1 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.5325 0.7620 0.3685 Bcc 0.0165 2.215 0.791 0.739 0.6083 0.0417 0.7926 Baa -0.0042 -2.231 -0.796 -0.744 0.8718 0.4501 -0.1933 2 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 -0.4593 0.8883 -0.0033 Bcc 0.0071 3.773 1.346 1.259 0.1702 0.0917 0.9811 Baa -0.0033 -1.745 -0.623 -0.582 0.8721 0.2064 -0.4437 3 H(1) Bbb -0.0013 -0.697 -0.249 -0.233 -0.0649 0.9475 0.3131 Bcc 0.0046 2.442 0.871 0.815 0.4850 -0.2442 0.8397 Baa -0.0044 -2.357 -0.841 -0.786 0.7104 -0.1420 -0.6893 4 H(1) Bbb -0.0025 -1.315 -0.469 -0.439 0.0101 0.9814 -0.1918 Bcc 0.0069 3.672 1.310 1.225 0.7038 0.1293 0.6986 Baa -0.0530 -7.107 -2.536 -2.371 0.7376 0.5424 -0.4022 5 C(13) Bbb -0.0383 -5.133 -1.832 -1.712 0.2321 0.3558 0.9053 Bcc 0.0912 12.240 4.368 4.083 -0.6341 0.7611 -0.1365 Baa -0.0064 -3.426 -1.222 -1.143 0.7904 0.2462 0.5610 6 H(1) Bbb -0.0040 -2.154 -0.769 -0.719 -0.5465 0.6972 0.4640 Bcc 0.0105 5.580 1.991 1.861 -0.2769 -0.6733 0.6856 Baa -0.2660 -35.700 -12.739 -11.908 0.0786 0.9430 -0.3234 7 C(13) Bbb -0.2585 -34.683 -12.376 -11.569 0.9896 -0.1129 -0.0888 Bcc 0.5245 70.383 25.114 23.477 0.1202 0.3130 0.9421 Baa -0.0872 -46.518 -16.599 -15.517 0.6144 0.6136 -0.4959 8 H(1) Bbb -0.0663 -35.383 -12.625 -11.802 0.6966 -0.1268 0.7061 Bcc 0.1535 81.901 29.224 27.319 -0.3704 0.7793 0.5054 Baa -0.0098 -1.313 -0.469 -0.438 -0.0576 0.8290 -0.5562 9 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 0.7754 0.3881 0.4982 Bcc 0.0142 1.908 0.681 0.637 -0.6289 0.4026 0.6652 Baa -0.0061 -3.258 -1.162 -1.087 -0.1339 -0.3519 0.9264 10 H(1) Bbb -0.0047 -2.503 -0.893 -0.835 0.5538 0.7487 0.3644 Bcc 0.0108 5.761 2.056 1.922 0.8218 -0.5618 -0.0947 Baa -0.0052 -2.789 -0.995 -0.930 0.3409 0.9401 0.0052 11 H(1) Bbb -0.0036 -1.898 -0.677 -0.633 0.6377 -0.2353 0.7334 Bcc 0.0088 4.686 1.672 1.563 0.6907 -0.2467 -0.6797 Baa -0.0086 -1.156 -0.413 -0.386 0.2123 -0.2987 0.9304 12 C(13) Bbb -0.0065 -0.874 -0.312 -0.292 -0.3573 0.8625 0.3585 Bcc 0.0151 2.030 0.724 0.677 0.9095 0.4085 -0.0764 Baa -0.0043 -2.268 -0.809 -0.757 0.4253 -0.0930 0.9003 13 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 -0.4066 0.8690 0.2819 Bcc 0.0068 3.653 1.304 1.219 0.8086 0.4859 -0.3318 Baa -0.0025 -1.323 -0.472 -0.441 0.1639 -0.5983 0.7843 14 H(1) Bbb -0.0019 -0.993 -0.354 -0.331 0.0826 0.8006 0.5935 Bcc 0.0043 2.316 0.826 0.772 0.9830 0.0325 -0.1807 Baa -0.0050 -2.680 -0.956 -0.894 0.0140 0.7252 -0.6884 15 H(1) Bbb -0.0030 -1.608 -0.574 -0.536 -0.3053 0.6587 0.6877 Bcc 0.0080 4.288 1.530 1.430 0.9521 0.2006 0.2307 Baa -0.1871 13.541 4.832 4.517 0.6383 0.3134 0.7031 16 O(17) Bbb -0.1276 9.232 3.294 3.079 0.7695 -0.2830 -0.5725 Bcc 0.3147 -22.773 -8.126 -7.596 0.0196 0.9065 -0.4218 Baa -0.9303 67.317 24.020 22.455 0.9071 0.3998 -0.1316 17 O(17) Bbb -0.9208 66.627 23.774 22.224 0.1185 0.0574 0.9913 Bcc 1.8511 -133.944 -47.794 -44.679 -0.4039 0.9148 -0.0046 Baa -0.0127 -6.756 -2.411 -2.254 0.2327 -0.2368 0.9433 18 H(1) Bbb 0.0036 1.910 0.681 0.637 0.9460 -0.1700 -0.2760 Bcc 0.0091 4.846 1.729 1.616 0.2257 0.9566 0.1844 Baa -0.4131 29.889 10.665 9.970 0.3256 0.8746 -0.3593 19 O(17) Bbb -0.3906 28.260 10.084 9.427 0.8470 -0.4387 -0.3003 Bcc 0.8036 -58.149 -20.749 -19.397 0.4203 0.2066 0.8836 Baa -0.1325 9.589 3.422 3.199 0.9863 0.1277 0.1040 20 O(17) Bbb -0.0698 5.048 1.801 1.684 -0.1428 0.9776 0.1546 Bcc 0.2023 -14.637 -5.223 -4.882 -0.0819 -0.1673 0.9825 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.1675430708,-0.1953357175,1.8899433526\H,0.4831909366,0 .2229276906,2.6273032804\H,1.6999115352,-1.0253139083,2.3515269897\H,1 .8820513257,0.5748669432,1.6074912904\C,0.3785791939,-0.6862935545,0.6 998110431\H,-0.3543590666,-1.4421181804,0.9912811515\C,-0.3931494183,0 .3901645796,-0.1068268278\H,-0.2755274315,-0.4026728003,-1.1468719154\ C,-1.8100657327,0.6957825442,0.3067831193\H,-2.1042738395,1.6309248348 ,-0.1687622804\H,-1.8334170385,0.8731049329,1.386744065\C,-2.794087439 ,-0.4102191142,-0.0630111838\H,-2.5339399242,-1.3608942512,0.401553509 8\H,-3.7974768294,-0.1439043365,0.2651356403\H,-2.8180150872,-0.564290 4279,-1.1411408557\O,1.254139497,-1.2461447529,-0.2708955638\O,0.43611 96012,-1.4624598992,-1.3851806387\H,1.7564345159,0.4631054652,-0.81290 8871\O,0.2576826812,1.5670838346,-0.3245082617\O,1.5767054492,1.421877 1177,-0.8367540439\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8122307 \S2=0.75916\S2-1=0.\S2A=0.750044\RMSD=6.903e-09\RMSF=1.687e-06\Dipole= -0.9283777,-0.0202659,1.1845876\Quadrupole=3.09437,-4.2460588,1.151688 8,-0.8829039,1.698828,-1.4979372\PG=C01 [X(C5H11O4)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 4 days 5 hours 28 minutes 1.2 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:28:39 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.1675430708,-0.1953357175,1.8899433526 H,0,0.4831909366,0.2229276906,2.6273032804 H,0,1.6999115352,-1.0253139083,2.3515269897 H,0,1.8820513257,0.5748669432,1.6074912904 C,0,0.3785791939,-0.6862935545,0.6998110431 H,0,-0.3543590666,-1.4421181804,0.9912811515 C,0,-0.3931494183,0.3901645796,-0.1068268278 H,0,-0.2755274315,-0.4026728003,-1.1468719154 C,0,-1.8100657327,0.6957825442,0.3067831193 H,0,-2.1042738395,1.6309248348,-0.1687622804 H,0,-1.8334170385,0.8731049329,1.386744065 C,0,-2.794087439,-0.4102191142,-0.0630111838 H,0,-2.5339399242,-1.3608942512,0.4015535098 H,0,-3.7974768294,-0.1439043365,0.2651356403 H,0,-2.8180150872,-0.5642904279,-1.1411408557 O,0,1.254139497,-1.2461447529,-0.2708955638 O,0,0.4361196012,-1.4624598992,-1.3851806387 H,0,1.7564345159,0.4631054652,-0.812908871 O,0,0.2576826812,1.5670838346,-0.3245082617 O,0,1.5767054492,1.4218771177,-0.8367540439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0924 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4221 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3131 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3624 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2986 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5259 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3991 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9758 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4224 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2328 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4497 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.2727 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.186 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9862 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.6376 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4217 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.3784 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 110.1404 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.568 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8336 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.9798 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.0361 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.761 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.4243 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.0854 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.6256 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.5266 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.4098 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.943 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.8809 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.125 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6064 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0102 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0445 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.031 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.1199 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.8876 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.7546 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.6865 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.2187 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1536 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.7556 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 114.3518 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 105.2071 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.6684 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.7764 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -179.5489 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.0082 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -177.5471 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -60.8724 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.6274 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -56.1827 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.492 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.9499 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -90.1456 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 41.3482 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -82.0988 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 34.8057 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 166.2994 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 32.3707 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 149.2752 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -79.2311 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.0623 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.5181 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -46.2997 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -12.5336 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -131.9232 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 104.6371 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 165.1204 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 49.7647 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -72.9151 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -94.3997 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 150.2445 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 27.5648 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 30.1469 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -85.2088 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 152.1114 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 49.6249 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -47.5758 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -174.7252 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.7453 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.5799 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.4862 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.7658 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.621 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.7147 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.0333 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -62.4508 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 57.4555 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.2036 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.758 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -6.8286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167543 -0.195336 1.889943 2 1 0 0.483191 0.222928 2.627303 3 1 0 1.699912 -1.025314 2.351527 4 1 0 1.882051 0.574867 1.607491 5 6 0 0.378579 -0.686294 0.699811 6 1 0 -0.354359 -1.442118 0.991281 7 6 0 -0.393149 0.390165 -0.106827 8 1 0 -0.275527 -0.402673 -1.146872 9 6 0 -1.810066 0.695783 0.306783 10 1 0 -2.104274 1.630925 -0.168762 11 1 0 -1.833417 0.873105 1.386744 12 6 0 -2.794087 -0.410219 -0.063011 13 1 0 -2.533940 -1.360894 0.401554 14 1 0 -3.797477 -0.143904 0.265136 15 1 0 -2.818015 -0.564290 -1.141141 16 8 0 1.254139 -1.246145 -0.270896 17 8 0 0.436120 -1.462460 -1.385181 18 1 0 1.756435 0.463105 -0.812909 19 8 0 0.257683 1.567084 -0.324508 20 8 0 1.576705 1.421877 -0.836754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089487 0.000000 3 H 1.088733 1.764814 0.000000 4 H 1.087894 1.766547 1.774075 0.000000 5 C 1.509940 2.133742 2.142200 2.162137 0.000000 6 H 2.162925 2.480007 2.498804 3.074000 1.092440 7 C 2.601089 2.876006 3.525335 2.854740 1.550804 8 H 3.368633 3.900183 4.065567 3.632801 1.979529 9 C 3.488071 3.296579 4.411699 3.916400 2.618162 10 H 4.275311 4.061454 5.280084 4.490114 3.505493 11 H 3.224986 2.707100 4.125435 3.733950 2.792226 12 C 4.422072 4.287099 5.138518 5.062336 3.274741 13 H 4.156297 4.070078 4.673383 4.970155 3.004465 14 H 5.224372 4.902909 5.945687 5.880101 4.233506 15 H 5.020784 5.071375 5.729130 5.562669 3.690827 16 O 2.404355 3.339475 2.669191 2.690482 1.422080 17 O 3.587063 4.352330 3.968785 3.898398 2.225519 18 H 2.843545 3.676125 3.497462 2.426233 2.346897 19 O 2.972838 3.251277 3.995211 2.712138 2.478216 20 O 3.196509 3.825303 4.021077 2.604803 2.870701 6 7 8 9 10 6 H 0.000000 7 C 2.136494 0.000000 8 H 2.378731 1.313057 0.000000 9 C 2.675489 1.507358 2.382126 0.000000 10 H 3.721760 2.114537 2.904571 1.089584 0.000000 11 H 2.775655 2.130342 3.236331 1.094671 1.751358 12 C 2.851074 2.531213 2.741889 1.525872 2.157150 13 H 2.259413 2.812053 2.901075 2.182406 3.075850 14 H 3.750694 3.465982 3.803269 2.157918 2.491028 15 H 3.374523 2.803705 2.547626 2.168001 2.504779 16 O 2.053963 2.327657 1.954139 3.673438 4.423449 17 O 2.504564 2.398769 1.298607 3.544870 4.183575 18 H 3.367555 2.263754 2.233825 3.745367 4.084580 19 O 3.340837 1.362390 2.200122 2.330939 2.367947 20 O 3.908093 2.340417 2.618382 3.647617 3.746935 11 12 13 14 15 11 H 0.000000 12 C 2.161388 0.000000 13 H 2.540095 1.089624 0.000000 14 H 2.479888 1.088758 1.759602 0.000000 15 H 3.070137 1.089346 1.759313 1.764563 0.000000 16 O 4.095362 4.138856 3.849013 5.198181 4.219561 17 O 4.276590 3.645488 3.467562 4.731329 3.384621 18 H 4.230084 4.693857 4.817593 5.690041 4.699880 19 O 2.789747 3.645738 4.110155 4.440662 3.830086 20 O 4.107801 4.801988 5.116114 5.705056 4.832296 16 17 18 19 20 16 O 0.000000 17 O 1.399135 0.000000 18 H 1.862153 2.403857 0.000000 19 O 2.984972 3.214810 1.924464 0.000000 20 O 2.746377 3.149779 0.975763 1.422428 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169028 -0.178546 1.891386 2 1 0 0.486191 0.252453 2.622793 3 1 0 1.695511 -1.006437 2.363351 4 1 0 1.888753 0.583883 1.601195 5 6 0 0.378806 -0.678290 0.705754 6 1 0 -0.359273 -1.426124 1.004767 7 6 0 -0.384975 0.393566 -0.114462 8 1 0 -0.270740 -0.411941 -1.145106 9 6 0 -1.800577 0.712750 0.293362 10 1 0 -2.088228 1.644154 -0.193401 11 1 0 -1.824445 0.902670 1.371168 12 6 0 -2.790925 -0.391301 -0.065201 13 1 0 -2.537415 -1.338151 0.410708 14 1 0 -3.793125 -0.114977 0.258271 15 1 0 -2.814192 -0.557656 -1.141518 16 8 0 1.252314 -1.254748 -0.257049 17 8 0 0.434637 -1.478817 -1.370053 18 1 0 1.766082 0.444972 -0.817950 19 8 0 0.273516 1.563821 -0.344678 20 8 0 1.592376 1.404505 -0.853135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583535 1.3140653 1.1897988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.4849328192 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.4723078218 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts113.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 = 0.7592 S= 0.5046 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) = -497.812230681 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10000910D+03 **** Warning!!: The largest beta MO coefficient is 0.99932984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D+01 4.11D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D+01 4.35D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D+00 2.91D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.27D-02 1.45D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.36D-04 1.35D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.95D-06 2.27D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.47D-08 2.87D-05. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.76D-10 2.66D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.15D-12 1.71D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.76D-14 1.69D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.59D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 88.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36089 -19.33708 -19.32430 -19.31015 -10.37956 Alpha occ. eigenvalues -- -10.37243 -10.31420 -10.30081 -10.29523 -1.27899 Alpha occ. eigenvalues -- -1.25343 -1.05690 -0.99570 -0.91363 -0.86691 Alpha occ. eigenvalues -- -0.80614 -0.75317 -0.71375 -0.64478 -0.62905 Alpha occ. eigenvalues -- -0.61749 -0.57444 -0.55927 -0.55000 -0.53955 Alpha occ. eigenvalues -- -0.52439 -0.50279 -0.50122 -0.48427 -0.47578 Alpha occ. eigenvalues -- -0.46651 -0.45247 -0.44509 -0.42679 -0.39290 Alpha occ. eigenvalues -- -0.35497 -0.31218 Alpha virt. eigenvalues -- 0.02501 0.03312 0.03862 0.04348 0.05303 Alpha virt. eigenvalues -- 0.05483 0.05726 0.06418 0.07227 0.07985 Alpha virt. eigenvalues -- 0.08209 0.09067 0.09214 0.10122 0.10652 Alpha virt. eigenvalues -- 0.11125 0.11426 0.11724 0.12916 0.12941 Alpha virt. eigenvalues -- 0.13320 0.13735 0.14292 0.14789 0.15076 Alpha virt. eigenvalues -- 0.15353 0.15525 0.15905 0.16484 0.17420 Alpha virt. eigenvalues -- 0.18507 0.19013 0.19508 0.19942 0.20602 Alpha virt. eigenvalues -- 0.20901 0.21391 0.22040 0.22689 0.23543 Alpha virt. eigenvalues -- 0.23857 0.24072 0.24505 0.24756 0.25725 Alpha virt. eigenvalues -- 0.26065 0.26562 0.27299 0.27404 0.27578 Alpha virt. eigenvalues -- 0.27936 0.28488 0.29093 0.29244 0.29710 Alpha virt. eigenvalues -- 0.29926 0.31319 0.31786 0.32439 0.32889 Alpha virt. eigenvalues -- 0.33439 0.33746 0.34498 0.35054 0.35532 Alpha virt. eigenvalues -- 0.36089 0.36318 0.36743 0.37565 0.38060 Alpha virt. eigenvalues -- 0.38711 0.38838 0.39314 0.39432 0.39914 Alpha virt. eigenvalues -- 0.40396 0.40926 0.41333 0.41795 0.42287 Alpha virt. eigenvalues -- 0.42461 0.42812 0.43394 0.43774 0.45055 Alpha virt. eigenvalues -- 0.45395 0.46253 0.46823 0.47567 0.48109 Alpha virt. eigenvalues -- 0.48553 0.48838 0.49138 0.49431 0.50299 Alpha virt. eigenvalues -- 0.51015 0.51858 0.52037 0.52563 0.53119 Alpha virt. eigenvalues -- 0.53603 0.54138 0.54455 0.55340 0.55474 Alpha virt. eigenvalues -- 0.56288 0.56886 0.56998 0.57513 0.59135 Alpha virt. eigenvalues -- 0.59313 0.60063 0.60512 0.60974 0.61095 Alpha virt. eigenvalues -- 0.62437 0.63749 0.63811 0.64459 0.65437 Alpha virt. eigenvalues -- 0.65682 0.66618 0.67617 0.68994 0.69448 Alpha virt. eigenvalues -- 0.70091 0.71589 0.72020 0.72704 0.73045 Alpha virt. eigenvalues -- 0.74075 0.74516 0.75711 0.76521 0.76717 Alpha virt. eigenvalues -- 0.77054 0.77424 0.78356 0.78428 0.80147 Alpha virt. eigenvalues -- 0.80644 0.81198 0.81550 0.82448 0.82947 Alpha virt. eigenvalues -- 0.83333 0.84208 0.84934 0.85357 0.85984 Alpha virt. eigenvalues -- 0.87738 0.88254 0.88536 0.89789 0.90064 Alpha virt. eigenvalues -- 0.90336 0.90847 0.91078 0.91429 0.92065 Alpha virt. eigenvalues -- 0.93393 0.93650 0.94543 0.94786 0.95919 Alpha virt. eigenvalues -- 0.96792 0.96900 0.97365 0.98197 0.98648 Alpha virt. eigenvalues -- 0.99455 1.00080 1.00520 1.01534 1.02087 Alpha virt. eigenvalues -- 1.02376 1.03531 1.03851 1.04724 1.06071 Alpha virt. eigenvalues -- 1.06198 1.07057 1.07320 1.07774 1.08886 Alpha virt. eigenvalues -- 1.09947 1.10340 1.11284 1.11773 1.12590 Alpha virt. eigenvalues -- 1.13130 1.14144 1.14914 1.15754 1.16415 Alpha virt. eigenvalues -- 1.16637 1.17597 1.18313 1.19174 1.19738 Alpha virt. eigenvalues -- 1.20012 1.20743 1.21704 1.22128 1.23315 Alpha virt. eigenvalues -- 1.23929 1.25068 1.25554 1.26351 1.26873 Alpha virt. eigenvalues -- 1.27788 1.28789 1.29326 1.30333 1.31283 Alpha virt. eigenvalues -- 1.32167 1.33547 1.34066 1.34683 1.35179 Alpha virt. eigenvalues -- 1.36414 1.36735 1.38667 1.38849 1.39149 Alpha virt. eigenvalues -- 1.40528 1.41566 1.41965 1.42445 1.43858 Alpha virt. eigenvalues -- 1.44606 1.45344 1.46044 1.46320 1.47456 Alpha virt. eigenvalues -- 1.48398 1.49061 1.50235 1.50981 1.51197 Alpha virt. eigenvalues -- 1.52187 1.53209 1.53269 1.54289 1.55683 Alpha virt. eigenvalues -- 1.56186 1.56619 1.56904 1.57883 1.58165 Alpha virt. eigenvalues -- 1.58806 1.59298 1.60004 1.61502 1.62142 Alpha virt. eigenvalues -- 1.62384 1.62731 1.63825 1.64621 1.65244 Alpha virt. eigenvalues -- 1.65943 1.66310 1.67497 1.67904 1.69058 Alpha virt. eigenvalues -- 1.69667 1.70425 1.71216 1.71440 1.71627 Alpha virt. eigenvalues -- 1.73329 1.73820 1.74605 1.75767 1.76425 Alpha virt. eigenvalues -- 1.77969 1.79112 1.80012 1.80658 1.81538 Alpha virt. eigenvalues -- 1.82094 1.83308 1.83973 1.85338 1.85791 Alpha virt. eigenvalues -- 1.86814 1.87374 1.87886 1.89031 1.90306 Alpha virt. eigenvalues -- 1.90808 1.93575 1.94184 1.94817 1.96026 Alpha virt. eigenvalues -- 1.97183 1.98186 1.99959 2.00353 2.02251 Alpha virt. eigenvalues -- 2.03344 2.03950 2.04972 2.06469 2.07270 Alpha virt. eigenvalues -- 2.08795 2.10182 2.10663 2.11530 2.12312 Alpha virt. eigenvalues -- 2.13082 2.13339 2.13778 2.15126 2.16277 Alpha virt. eigenvalues -- 2.17691 2.18565 2.18908 2.20430 2.21610 Alpha virt. eigenvalues -- 2.23124 2.24585 2.25094 2.25749 2.27994 Alpha virt. eigenvalues -- 2.28597 2.29435 2.30660 2.32846 2.33550 Alpha virt. eigenvalues -- 2.34707 2.36020 2.37481 2.38066 2.40300 Alpha virt. eigenvalues -- 2.40443 2.41463 2.42964 2.44552 2.45824 Alpha virt. eigenvalues -- 2.47295 2.49230 2.51150 2.53105 2.53500 Alpha virt. eigenvalues -- 2.56142 2.56730 2.60323 2.60882 2.62166 Alpha virt. eigenvalues -- 2.63439 2.65477 2.66425 2.68147 2.69733 Alpha virt. eigenvalues -- 2.70708 2.72615 2.75792 2.76084 2.78663 Alpha virt. eigenvalues -- 2.78832 2.80864 2.83462 2.84831 2.86925 Alpha virt. eigenvalues -- 2.87985 2.90725 2.92090 2.93677 2.94745 Alpha virt. eigenvalues -- 2.97337 2.99598 3.01311 3.02647 3.05663 Alpha virt. eigenvalues -- 3.08096 3.08621 3.09248 3.14172 3.16065 Alpha virt. eigenvalues -- 3.17379 3.17799 3.18674 3.19701 3.20561 Alpha virt. eigenvalues -- 3.23706 3.24011 3.25308 3.27691 3.28587 Alpha virt. eigenvalues -- 3.29049 3.31434 3.32513 3.35210 3.37798 Alpha virt. eigenvalues -- 3.39417 3.39754 3.40686 3.42191 3.43008 Alpha virt. eigenvalues -- 3.43624 3.45865 3.47152 3.48405 3.48556 Alpha virt. eigenvalues -- 3.49231 3.51359 3.52754 3.53612 3.53758 Alpha virt. eigenvalues -- 3.54774 3.56114 3.58158 3.58859 3.60219 Alpha virt. eigenvalues -- 3.61044 3.63174 3.64305 3.67056 3.68260 Alpha virt. eigenvalues -- 3.69517 3.70735 3.72267 3.72741 3.73980 Alpha virt. eigenvalues -- 3.74839 3.76118 3.77805 3.78432 3.79310 Alpha virt. eigenvalues -- 3.80574 3.81998 3.82606 3.85115 3.85294 Alpha virt. eigenvalues -- 3.85954 3.88687 3.91284 3.91898 3.92904 Alpha virt. eigenvalues -- 3.95002 3.96234 3.97609 3.98060 4.00044 Alpha virt. eigenvalues -- 4.01360 4.02790 4.03467 4.04642 4.07683 Alpha virt. eigenvalues -- 4.07984 4.08346 4.09248 4.11577 4.12637 Alpha virt. eigenvalues -- 4.17474 4.19240 4.19777 4.21650 4.22873 Alpha virt. eigenvalues -- 4.24330 4.25609 4.27014 4.27491 4.28684 Alpha virt. eigenvalues -- 4.29799 4.31215 4.32868 4.34854 4.35865 Alpha virt. eigenvalues -- 4.37901 4.38559 4.39507 4.41525 4.42875 Alpha virt. eigenvalues -- 4.43222 4.44939 4.46863 4.50623 4.52187 Alpha virt. eigenvalues -- 4.52601 4.54279 4.55001 4.57553 4.58864 Alpha virt. eigenvalues -- 4.61080 4.61269 4.61700 4.64043 4.65162 Alpha virt. eigenvalues -- 4.66404 4.67965 4.69044 4.70338 4.73870 Alpha virt. eigenvalues -- 4.74918 4.75613 4.77332 4.78860 4.79399 Alpha virt. eigenvalues -- 4.82178 4.84153 4.86092 4.87089 4.89380 Alpha virt. eigenvalues -- 4.90328 4.91434 4.93221 4.96634 4.97452 Alpha virt. eigenvalues -- 4.98952 4.99455 5.01357 5.02278 5.03944 Alpha virt. eigenvalues -- 5.05410 5.06929 5.08469 5.09535 5.12204 Alpha virt. eigenvalues -- 5.13153 5.14380 5.15574 5.18700 5.20573 Alpha virt. eigenvalues -- 5.23254 5.24275 5.25340 5.25795 5.26421 Alpha virt. eigenvalues -- 5.28244 5.29695 5.31170 5.34417 5.34590 Alpha virt. eigenvalues -- 5.37019 5.39067 5.41113 5.43956 5.46962 Alpha virt. eigenvalues -- 5.50200 5.51438 5.53746 5.55818 5.58435 Alpha virt. eigenvalues -- 5.61416 5.63218 5.65895 5.70877 5.74027 Alpha virt. eigenvalues -- 5.77926 5.80176 5.86354 5.89561 5.92103 Alpha virt. eigenvalues -- 5.92869 5.93972 5.95144 5.97970 5.99767 Alpha virt. eigenvalues -- 6.03065 6.05155 6.07966 6.09901 6.14555 Alpha virt. eigenvalues -- 6.16463 6.21861 6.26111 6.30232 6.34730 Alpha virt. eigenvalues -- 6.38013 6.44268 6.46982 6.48596 6.52289 Alpha virt. eigenvalues -- 6.54746 6.56619 6.58549 6.59628 6.60973 Alpha virt. eigenvalues -- 6.63152 6.64139 6.65139 6.69090 6.70486 Alpha virt. eigenvalues -- 6.72067 6.74818 6.77339 6.80141 6.87790 Alpha virt. eigenvalues -- 6.89604 6.93666 6.94516 6.94910 6.97076 Alpha virt. eigenvalues -- 6.98505 7.02886 7.06093 7.07448 7.09290 Alpha virt. eigenvalues -- 7.12308 7.13465 7.15578 7.19090 7.27437 Alpha virt. eigenvalues -- 7.29879 7.31833 7.40380 7.44198 7.45242 Alpha virt. eigenvalues -- 7.51868 7.54037 7.61699 7.63835 7.69158 Alpha virt. eigenvalues -- 7.88650 8.00864 8.02414 8.21199 8.44668 Alpha virt. eigenvalues -- 8.52011 14.35277 15.38097 15.46887 15.77747 Alpha virt. eigenvalues -- 17.29704 17.61187 18.22875 18.64323 19.13346 Beta occ. eigenvalues -- -19.35652 -19.33577 -19.32353 -19.29938 -10.37420 Beta occ. eigenvalues -- -10.37194 -10.31441 -10.30074 -10.29507 -1.27134 Beta occ. eigenvalues -- -1.24285 -1.05068 -0.97743 -0.90774 -0.86176 Beta occ. eigenvalues -- -0.79841 -0.75029 -0.71006 -0.62890 -0.62022 Beta occ. eigenvalues -- -0.60535 -0.56799 -0.55309 -0.54758 -0.52797 Beta occ. eigenvalues -- -0.51443 -0.49897 -0.49480 -0.48074 -0.47405 Beta occ. eigenvalues -- -0.45901 -0.44828 -0.42635 -0.41717 -0.36231 Beta occ. eigenvalues -- -0.33863 Beta virt. eigenvalues -- -0.06310 0.02624 0.03362 0.03956 0.04422 Beta virt. eigenvalues -- 0.05359 0.05543 0.05832 0.06486 0.07381 Beta virt. eigenvalues -- 0.08076 0.08312 0.09262 0.09426 0.10200 Beta virt. eigenvalues -- 0.10870 0.11192 0.11524 0.11824 0.12998 Beta virt. eigenvalues -- 0.13280 0.13443 0.13854 0.14354 0.14919 Beta virt. eigenvalues -- 0.15168 0.15415 0.15588 0.16018 0.16657 Beta virt. eigenvalues -- 0.17554 0.18661 0.19251 0.19622 0.20143 Beta virt. eigenvalues -- 0.20774 0.21139 0.21507 0.22256 0.22823 Beta virt. eigenvalues -- 0.23673 0.23963 0.24578 0.24599 0.25160 Beta virt. eigenvalues -- 0.25801 0.26191 0.26707 0.27440 0.27502 Beta virt. eigenvalues -- 0.27832 0.28041 0.28678 0.29235 0.29395 Beta virt. eigenvalues -- 0.29860 0.30114 0.31533 0.32040 0.32553 Beta virt. eigenvalues -- 0.32979 0.33510 0.33878 0.34690 0.35178 Beta virt. eigenvalues -- 0.35619 0.36349 0.36501 0.36847 0.37677 Beta virt. eigenvalues -- 0.38170 0.38836 0.39059 0.39385 0.39633 Beta virt. eigenvalues -- 0.40039 0.40527 0.41010 0.41434 0.41873 Beta virt. eigenvalues -- 0.42407 0.42572 0.42879 0.43468 0.43887 Beta virt. eigenvalues -- 0.45151 0.45476 0.46305 0.46884 0.47647 Beta virt. eigenvalues -- 0.48323 0.48860 0.49037 0.49215 0.49510 Beta virt. eigenvalues -- 0.50469 0.51179 0.51970 0.52264 0.52672 Beta virt. eigenvalues -- 0.53211 0.53758 0.54192 0.54529 0.55429 Beta virt. eigenvalues -- 0.55698 0.56330 0.56996 0.57140 0.57635 Beta virt. eigenvalues -- 0.59262 0.59419 0.60119 0.60614 0.61034 Beta virt. eigenvalues -- 0.61170 0.62529 0.63844 0.63864 0.64566 Beta virt. eigenvalues -- 0.65522 0.65804 0.66798 0.67712 0.69062 Beta virt. eigenvalues -- 0.69562 0.70187 0.71653 0.72089 0.72806 Beta virt. eigenvalues -- 0.73105 0.74146 0.74602 0.75804 0.76632 Beta virt. eigenvalues -- 0.76754 0.77166 0.77585 0.78424 0.78551 Beta virt. eigenvalues -- 0.80225 0.80706 0.81267 0.81673 0.82507 Beta virt. eigenvalues -- 0.83064 0.83444 0.84285 0.85018 0.85447 Beta virt. eigenvalues -- 0.86080 0.87831 0.88358 0.88604 0.89884 Beta virt. eigenvalues -- 0.90168 0.90406 0.90978 0.91171 0.91530 Beta virt. eigenvalues -- 0.92162 0.93572 0.93754 0.94606 0.94869 Beta virt. eigenvalues -- 0.96045 0.96909 0.96938 0.97444 0.98329 Beta virt. eigenvalues -- 0.98807 0.99538 1.00215 1.00626 1.01772 Beta virt. eigenvalues -- 1.02207 1.02566 1.03609 1.03918 1.04829 Beta virt. eigenvalues -- 1.06140 1.06290 1.07208 1.07381 1.07817 Beta virt. eigenvalues -- 1.08999 1.10004 1.10390 1.11324 1.11874 Beta virt. eigenvalues -- 1.12706 1.13257 1.14252 1.15001 1.15812 Beta virt. eigenvalues -- 1.16463 1.16736 1.17721 1.18364 1.19253 Beta virt. eigenvalues -- 1.19773 1.20082 1.20807 1.21787 1.22186 Beta virt. eigenvalues -- 1.23415 1.24030 1.25142 1.25639 1.26419 Beta virt. eigenvalues -- 1.27015 1.27871 1.28882 1.29393 1.30462 Beta virt. eigenvalues -- 1.31353 1.32298 1.33607 1.34136 1.34807 Beta virt. eigenvalues -- 1.35258 1.36534 1.36793 1.38774 1.38904 Beta virt. eigenvalues -- 1.39321 1.40656 1.41743 1.42062 1.42565 Beta virt. eigenvalues -- 1.43899 1.44732 1.45470 1.46149 1.46379 Beta virt. eigenvalues -- 1.47537 1.48500 1.49138 1.50363 1.51085 Beta virt. eigenvalues -- 1.51376 1.52271 1.53363 1.53368 1.54447 Beta virt. eigenvalues -- 1.55823 1.56248 1.56695 1.57063 1.57970 Beta virt. eigenvalues -- 1.58211 1.58927 1.59387 1.60096 1.61598 Beta virt. eigenvalues -- 1.62217 1.62456 1.62887 1.63907 1.64710 Beta virt. eigenvalues -- 1.65392 1.66091 1.66468 1.67616 1.68039 Beta virt. eigenvalues -- 1.69254 1.69788 1.70542 1.71436 1.71568 Beta virt. eigenvalues -- 1.71734 1.73453 1.73900 1.74754 1.76028 Beta virt. eigenvalues -- 1.76484 1.78155 1.79358 1.80148 1.80776 Beta virt. eigenvalues -- 1.81752 1.82194 1.83531 1.84107 1.85691 Beta virt. eigenvalues -- 1.85971 1.86937 1.87489 1.88109 1.89199 Beta virt. eigenvalues -- 1.90437 1.91017 1.93713 1.94313 1.94980 Beta virt. eigenvalues -- 1.96212 1.97401 1.98360 2.00112 2.00517 Beta virt. eigenvalues -- 2.02396 2.03592 2.04205 2.05213 2.06575 Beta virt. eigenvalues -- 2.07582 2.08926 2.10336 2.10780 2.11665 Beta virt. eigenvalues -- 2.12445 2.13225 2.13488 2.13944 2.15275 Beta virt. eigenvalues -- 2.16363 2.17839 2.18869 2.19069 2.20703 Beta virt. eigenvalues -- 2.21744 2.23240 2.24768 2.25312 2.25933 Beta virt. eigenvalues -- 2.28264 2.28847 2.29643 2.30805 2.33082 Beta virt. eigenvalues -- 2.33783 2.35008 2.36275 2.37679 2.38332 Beta virt. eigenvalues -- 2.40592 2.40658 2.41730 2.43245 2.44834 Beta virt. eigenvalues -- 2.46049 2.47626 2.49578 2.51448 2.53323 Beta virt. eigenvalues -- 2.53744 2.56301 2.57136 2.60571 2.61147 Beta virt. eigenvalues -- 2.62532 2.63750 2.65825 2.66706 2.68380 Beta virt. eigenvalues -- 2.70065 2.70984 2.72854 2.76036 2.76305 Beta virt. eigenvalues -- 2.78807 2.79030 2.81304 2.83713 2.85154 Beta virt. eigenvalues -- 2.87201 2.88284 2.90991 2.92413 2.94020 Beta virt. eigenvalues -- 2.95150 2.97712 2.99869 3.01716 3.02949 Beta virt. eigenvalues -- 3.05894 3.08474 3.08803 3.09525 3.14525 Beta virt. eigenvalues -- 3.16361 3.17691 3.18105 3.18910 3.19898 Beta virt. eigenvalues -- 3.20708 3.23942 3.24336 3.25568 3.27959 Beta virt. eigenvalues -- 3.28857 3.29302 3.31708 3.32768 3.35684 Beta virt. eigenvalues -- 3.37978 3.39595 3.40067 3.40852 3.42618 Beta virt. eigenvalues -- 3.43346 3.43957 3.46020 3.47335 3.48488 Beta virt. eigenvalues -- 3.48894 3.49532 3.51463 3.52912 3.53947 Beta virt. eigenvalues -- 3.54022 3.54862 3.56358 3.58386 3.59001 Beta virt. eigenvalues -- 3.60403 3.61206 3.63446 3.64526 3.67245 Beta virt. eigenvalues -- 3.68674 3.69752 3.70963 3.72432 3.72871 Beta virt. eigenvalues -- 3.74224 3.74981 3.76306 3.78040 3.78541 Beta virt. eigenvalues -- 3.79629 3.80736 3.82256 3.83041 3.85296 Beta virt. eigenvalues -- 3.85551 3.86458 3.89077 3.91571 3.92038 Beta virt. eigenvalues -- 3.93268 3.95241 3.96528 3.97805 3.98286 Beta virt. eigenvalues -- 4.00390 4.01687 4.03314 4.03625 4.05054 Beta virt. eigenvalues -- 4.07905 4.08282 4.08472 4.09556 4.11897 Beta virt. eigenvalues -- 4.12771 4.17712 4.19366 4.19964 4.21936 Beta virt. eigenvalues -- 4.23244 4.24574 4.25834 4.27189 4.27722 Beta virt. eigenvalues -- 4.29001 4.30091 4.31559 4.33142 4.35087 Beta virt. eigenvalues -- 4.36437 4.38359 4.38790 4.39817 4.41764 Beta virt. eigenvalues -- 4.43224 4.43645 4.45126 4.47041 4.51221 Beta virt. eigenvalues -- 4.52428 4.52926 4.54416 4.55180 4.57680 Beta virt. eigenvalues -- 4.59041 4.61254 4.61492 4.61921 4.64204 Beta virt. eigenvalues -- 4.65614 4.66535 4.68144 4.69130 4.70538 Beta virt. eigenvalues -- 4.74053 4.75071 4.75994 4.77556 4.79045 Beta virt. eigenvalues -- 4.79843 4.82453 4.84426 4.86310 4.87207 Beta virt. eigenvalues -- 4.89476 4.90630 4.91609 4.93513 4.96761 Beta virt. eigenvalues -- 4.97583 4.99133 4.99592 5.01497 5.02332 Beta virt. eigenvalues -- 5.04081 5.05543 5.07058 5.08601 5.09635 Beta virt. eigenvalues -- 5.12350 5.13342 5.14590 5.15789 5.18850 Beta virt. eigenvalues -- 5.20730 5.23431 5.24489 5.25430 5.25942 Beta virt. eigenvalues -- 5.26580 5.28438 5.29955 5.31307 5.34654 Beta virt. eigenvalues -- 5.34805 5.37170 5.39269 5.41251 5.44070 Beta virt. eigenvalues -- 5.47190 5.50308 5.51590 5.53893 5.55887 Beta virt. eigenvalues -- 5.58869 5.61558 5.63473 5.66120 5.71254 Beta virt. eigenvalues -- 5.74476 5.78078 5.80511 5.86624 5.89897 Beta virt. eigenvalues -- 5.92451 5.93067 5.94289 5.95275 5.98261 Beta virt. eigenvalues -- 5.99912 6.03212 6.05332 6.08207 6.10151 Beta virt. eigenvalues -- 6.14857 6.17067 6.22364 6.26732 6.30776 Beta virt. eigenvalues -- 6.35310 6.38686 6.44783 6.47346 6.48967 Beta virt. eigenvalues -- 6.52517 6.54981 6.56858 6.58864 6.59917 Beta virt. eigenvalues -- 6.61507 6.63718 6.65680 6.66014 6.69767 Beta virt. eigenvalues -- 6.71377 6.72656 6.75816 6.77819 6.81212 Beta virt. eigenvalues -- 6.88762 6.90412 6.94151 6.95288 6.95956 Beta virt. eigenvalues -- 6.97909 6.99230 7.03875 7.07004 7.08392 Beta virt. eigenvalues -- 7.10388 7.13810 7.14417 7.16933 7.19897 Beta virt. eigenvalues -- 7.28516 7.30953 7.32834 7.40987 7.44880 Beta virt. eigenvalues -- 7.46160 7.52680 7.55467 7.62143 7.64479 Beta virt. eigenvalues -- 7.70619 7.89564 8.02527 8.02805 8.21491 Beta virt. eigenvalues -- 8.45237 8.52289 14.36622 15.38712 15.47062 Beta virt. eigenvalues -- 15.77939 17.29807 17.61257 18.22913 18.64857 Beta virt. eigenvalues -- 19.13566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.150887 0.396379 0.448234 0.395636 -0.212085 -0.126529 2 H 0.396379 0.359028 0.001279 -0.019668 0.012331 -0.013307 3 H 0.448234 0.001279 0.384818 -0.000415 -0.021803 -0.042540 4 H 0.395636 -0.019668 -0.000415 0.405757 -0.059389 0.005634 5 C -0.212085 0.012331 -0.021803 -0.059389 5.905492 0.333123 6 H -0.126529 -0.013307 -0.042540 0.005634 0.333123 0.694385 7 C -0.018509 0.014371 0.007919 -0.047658 -0.206351 -0.168202 8 H 0.009238 0.004581 0.000921 -0.005437 -0.096134 -0.072701 9 C -0.079522 -0.008961 0.005027 -0.006917 0.030072 0.051718 10 H 0.000348 -0.000069 0.000183 -0.001330 0.010109 0.004253 11 H -0.000892 -0.004123 0.002119 0.000376 -0.035997 -0.002585 12 C -0.009733 0.000679 0.001328 -0.002213 -0.025717 -0.032786 13 H 0.003682 -0.000022 0.000858 0.000362 0.015208 -0.004090 14 H -0.000560 0.000030 -0.000228 -0.000126 -0.006602 0.001811 15 H 0.000673 -0.000219 0.000236 0.000004 0.011958 0.000859 16 O 0.070626 -0.003382 0.009929 0.015748 -0.202447 -0.145231 17 O -0.015766 -0.000642 0.001317 -0.002106 0.031238 0.005013 18 H -0.004693 -0.002079 -0.000397 -0.015762 -0.012285 0.007227 19 O 0.073334 -0.000011 -0.000044 0.028013 -0.016488 0.004527 20 O -0.015073 0.003644 -0.001464 -0.011948 -0.013577 0.000551 7 8 9 10 11 12 1 C -0.018509 0.009238 -0.079522 0.000348 -0.000892 -0.009733 2 H 0.014371 0.004581 -0.008961 -0.000069 -0.004123 0.000679 3 H 0.007919 0.000921 0.005027 0.000183 0.002119 0.001328 4 H -0.047658 -0.005437 -0.006917 -0.001330 0.000376 -0.002213 5 C -0.206351 -0.096134 0.030072 0.010109 -0.035997 -0.025717 6 H -0.168202 -0.072701 0.051718 0.004253 -0.002585 -0.032786 7 C 7.046248 0.168277 -0.696005 -0.075800 -0.157152 0.070436 8 H 0.168277 0.649100 -0.122682 -0.006596 0.011907 -0.014580 9 C -0.696005 -0.122682 6.341030 0.475087 0.510232 -0.038450 10 H -0.075800 -0.006596 0.475087 0.468242 -0.034063 -0.056702 11 H -0.157152 0.011907 0.510232 -0.034063 0.532218 -0.035949 12 C 0.070436 -0.014580 -0.038450 -0.056702 -0.035949 5.920433 13 H -0.018138 0.001154 0.038892 0.005880 0.004663 0.270520 14 H 0.011084 0.001153 -0.067107 -0.005499 -0.021907 0.477187 15 H -0.020270 -0.025336 0.015366 -0.007234 -0.001241 0.386467 16 O 0.125016 0.038677 -0.029815 -0.005413 -0.001405 0.004261 17 O -0.182939 -0.033307 0.008404 0.002744 -0.000507 0.005051 18 H -0.006182 -0.025871 0.026639 -0.000694 0.002706 0.000835 19 O -0.546361 -0.020408 0.107235 0.014659 0.012148 0.022049 20 O -0.084577 0.054551 -0.026878 -0.010280 -0.003926 -0.002251 13 14 15 16 17 18 1 C 0.003682 -0.000560 0.000673 0.070626 -0.015766 -0.004693 2 H -0.000022 0.000030 -0.000219 -0.003382 -0.000642 -0.002079 3 H 0.000858 -0.000228 0.000236 0.009929 0.001317 -0.000397 4 H 0.000362 -0.000126 0.000004 0.015748 -0.002106 -0.015762 5 C 0.015208 -0.006602 0.011958 -0.202447 0.031238 -0.012285 6 H -0.004090 0.001811 0.000859 -0.145231 0.005013 0.007227 7 C -0.018138 0.011084 -0.020270 0.125016 -0.182939 -0.006182 8 H 0.001154 0.001153 -0.025336 0.038677 -0.033307 -0.025871 9 C 0.038892 -0.067107 0.015366 -0.029815 0.008404 0.026639 10 H 0.005880 -0.005499 -0.007234 -0.005413 0.002744 -0.000694 11 H 0.004663 -0.021907 -0.001241 -0.001405 -0.000507 0.002706 12 C 0.270520 0.477187 0.386467 0.004261 0.005051 0.000835 13 H 0.408017 -0.042232 0.007058 -0.008234 0.015996 -0.000736 14 H -0.042232 0.428979 0.002149 0.001351 -0.000097 0.000337 15 H 0.007058 0.002149 0.379795 -0.001024 0.004306 0.000306 16 O -0.008234 0.001351 -0.001024 8.884063 -0.236169 -0.005706 17 O 0.015996 -0.000097 0.004306 -0.236169 8.918887 0.015746 18 H -0.000736 0.000337 0.000306 -0.005706 0.015746 0.599316 19 O 0.006257 -0.002082 0.000976 0.027272 0.015092 0.026626 20 O -0.000592 0.000125 0.000351 -0.036612 0.008279 0.078661 19 20 1 C 0.073334 -0.015073 2 H -0.000011 0.003644 3 H -0.000044 -0.001464 4 H 0.028013 -0.011948 5 C -0.016488 -0.013577 6 H 0.004527 0.000551 7 C -0.546361 -0.084577 8 H -0.020408 0.054551 9 C 0.107235 -0.026878 10 H 0.014659 -0.010280 11 H 0.012148 -0.003926 12 C 0.022049 -0.002251 13 H 0.006257 -0.000592 14 H -0.002082 0.000125 15 H 0.000976 0.000351 16 O 0.027272 -0.036612 17 O 0.015092 0.008279 18 H 0.026626 0.078661 19 O 9.109842 -0.296174 20 O -0.296174 8.823704 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018822 -0.007097 0.006776 -0.008894 0.004422 -0.002862 2 H -0.007097 0.007798 -0.001192 0.002055 0.002910 -0.005592 3 H 0.006776 -0.001192 0.002039 -0.000355 -0.002629 -0.001660 4 H -0.008894 0.002055 -0.000355 -0.003671 0.007540 -0.000423 5 C 0.004422 0.002910 -0.002629 0.007540 0.034598 -0.015452 6 H -0.002862 -0.005592 -0.001660 -0.000423 -0.015452 0.031453 7 C -0.005055 0.000484 -0.000152 0.003854 -0.028903 -0.040568 8 H -0.001852 -0.001581 0.000130 -0.001148 0.008694 0.000999 9 C -0.001908 -0.000554 0.000028 -0.000092 0.023460 0.016707 10 H 0.000129 -0.000317 0.000045 -0.000056 0.004443 0.001418 11 H 0.000327 -0.001008 -0.000058 0.000083 0.001203 0.001873 12 C 0.000312 0.000985 0.000157 0.000095 -0.002373 -0.006954 13 H -0.000256 0.000430 0.000043 0.000023 -0.000159 -0.002958 14 H -0.000044 -0.000123 -0.000023 -0.000003 0.000873 0.001060 15 H -0.000057 0.000122 0.000020 -0.000024 -0.001020 -0.001306 16 O 0.001898 0.000545 0.000318 -0.000429 -0.003905 -0.000955 17 O 0.001787 -0.001111 -0.000526 0.000507 0.012297 0.016849 18 H 0.001052 -0.000761 0.000010 -0.000220 -0.000373 0.001591 19 O -0.001017 0.003608 -0.000095 -0.000004 0.001537 0.000788 20 O 0.001287 -0.001385 0.000047 -0.001329 -0.000660 0.001623 7 8 9 10 11 12 1 C -0.005055 -0.001852 -0.001908 0.000129 0.000327 0.000312 2 H 0.000484 -0.001581 -0.000554 -0.000317 -0.001008 0.000985 3 H -0.000152 0.000130 0.000028 0.000045 -0.000058 0.000157 4 H 0.003854 -0.001148 -0.000092 -0.000056 0.000083 0.000095 5 C -0.028903 0.008694 0.023460 0.004443 0.001203 -0.002373 6 H -0.040568 0.000999 0.016707 0.001418 0.001873 -0.006954 7 C 1.006667 -0.039532 -0.198074 -0.036689 0.004714 0.038666 8 H -0.039532 -0.053942 0.017685 0.003130 -0.000188 -0.002520 9 C -0.198074 0.017685 0.058516 0.016511 0.000978 -0.017529 10 H -0.036689 0.003130 0.016511 0.007687 -0.000953 -0.003880 11 H 0.004714 -0.000188 0.000978 -0.000953 0.002555 0.000923 12 C 0.038666 -0.002520 -0.017529 -0.003880 0.000923 0.018223 13 H 0.014011 -0.001468 -0.008113 -0.001394 0.000673 0.002971 14 H -0.009247 0.000785 0.007553 0.001507 0.000537 -0.003296 15 H 0.012587 0.000791 -0.006086 -0.000713 -0.000115 0.000999 16 O 0.017050 -0.001861 -0.004950 -0.000660 -0.000164 0.001073 17 O -0.142534 -0.049808 0.026686 0.002301 0.001147 -0.008463 18 H -0.008397 0.002967 0.001434 0.000262 0.000238 -0.000431 19 O -0.112974 0.002749 0.022502 0.003995 0.000902 -0.001652 20 O -0.003465 0.002081 0.002990 0.000667 0.000436 -0.000403 13 14 15 16 17 18 1 C -0.000256 -0.000044 -0.000057 0.001898 0.001787 0.001052 2 H 0.000430 -0.000123 0.000122 0.000545 -0.001111 -0.000761 3 H 0.000043 -0.000023 0.000020 0.000318 -0.000526 0.000010 4 H 0.000023 -0.000003 -0.000024 -0.000429 0.000507 -0.000220 5 C -0.000159 0.000873 -0.001020 -0.003905 0.012297 -0.000373 6 H -0.002958 0.001060 -0.001306 -0.000955 0.016849 0.001591 7 C 0.014011 -0.009247 0.012587 0.017050 -0.142534 -0.008397 8 H -0.001468 0.000785 0.000791 -0.001861 -0.049808 0.002967 9 C -0.008113 0.007553 -0.006086 -0.004950 0.026686 0.001434 10 H -0.001394 0.001507 -0.000713 -0.000660 0.002301 0.000262 11 H 0.000673 0.000537 -0.000115 -0.000164 0.001147 0.000238 12 C 0.002971 -0.003296 0.000999 0.001073 -0.008463 -0.000431 13 H 0.002474 -0.002415 0.001171 0.000219 -0.001952 -0.000082 14 H -0.002415 -0.000773 -0.000136 -0.000197 0.001031 0.000006 15 H 0.001171 -0.000136 -0.000684 0.000244 -0.001866 -0.000088 16 O 0.000219 -0.000197 0.000244 0.056093 -0.031508 -0.001061 17 O -0.001952 0.001031 -0.001866 -0.031508 0.564299 0.004694 18 H -0.000082 0.000006 -0.000088 -0.001061 0.004694 -0.002055 19 O -0.000584 0.000565 -0.000708 -0.000363 0.014309 -0.003117 20 O -0.000122 0.000000 -0.000063 -0.003064 0.000417 0.005082 19 20 1 C -0.001017 0.001287 2 H 0.003608 -0.001385 3 H -0.000095 0.000047 4 H -0.000004 -0.001329 5 C 0.001537 -0.000660 6 H 0.000788 0.001623 7 C -0.112974 -0.003465 8 H 0.002749 0.002081 9 C 0.022502 0.002990 10 H 0.003995 0.000667 11 H 0.000902 0.000436 12 C -0.001652 -0.000403 13 H -0.000584 -0.000122 14 H 0.000565 0.000000 15 H -0.000708 -0.000063 16 O -0.000363 -0.003064 17 O 0.014309 0.000417 18 H -0.003117 0.005082 19 O 0.232875 -0.019017 20 O -0.019017 0.036408 Mulliken charges and spin densities: 1 2 1 C -1.065678 0.007772 2 H 0.260160 -0.001783 3 H 0.202721 0.002922 4 H 0.321440 -0.002491 5 C 0.559346 0.046503 6 H 0.498869 -0.004367 7 C 0.784790 0.472442 8 H 0.483492 -0.113888 9 C -0.533363 -0.042254 10 H 0.222174 -0.002567 11 H 0.223379 0.014103 12 C -0.940867 0.016903 13 H 0.295499 0.002513 14 H 0.222234 -0.002339 15 H 0.244819 0.003069 16 O -0.501505 0.028327 17 O -0.560540 0.408557 18 H 0.316006 0.000750 19 O -0.566463 0.144299 20 O -0.466514 0.021530 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.281356 0.006420 5 C 1.058215 0.042136 7 C 0.784790 0.472442 9 C -0.087810 -0.030718 12 C -0.178315 0.020145 16 O -0.501505 0.028327 17 O -0.077048 0.294669 19 O -0.566463 0.144299 20 O -0.150508 0.022280 APT charges: 1 1 C 0.015574 2 H 0.018239 3 H 0.008058 4 H 0.025607 5 C 0.301656 6 H -0.021481 7 C 0.530731 8 H -0.115247 9 C 0.064947 10 H 0.005634 11 H -0.037423 12 C 0.054579 13 H -0.003427 14 H -0.009291 15 H -0.000426 16 O -0.363476 17 O -0.099665 18 H 0.243602 19 O -0.373767 20 O -0.244425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067477 5 C 0.280175 7 C 0.530731 9 C 0.033159 12 C 0.041435 16 O -0.363476 17 O -0.214912 19 O -0.373767 20 O -0.000823 Electronic spatial extent (au): = 1229.5722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3645 Y= -0.0021 Z= 3.0076 Tot= 3.8258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2174 YY= -62.0992 ZZ= -54.7556 XY= -1.2197 XZ= 2.2905 YZ= -1.9466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1400 YY= -5.7418 ZZ= 1.6018 XY= -1.2197 XZ= 2.2905 YZ= -1.9466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1714 YYY= 0.0205 ZZZ= -0.7955 XYY= -4.3982 XXY= 1.2587 XXZ= -1.1913 XZZ= 2.8726 YZZ= 1.6280 YYZ= 5.8801 XYZ= -0.3216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.6012 YYYY= -417.4037 ZZZZ= -366.1948 XXXY= -7.3489 XXXZ= -10.0902 YYYX= -4.6879 YYYZ= -6.5773 ZZZX= 0.7167 ZZZY= -2.2634 XXYY= -206.3508 XXZZ= -187.8040 YYZZ= -134.1602 XXYZ= 1.2022 YYXZ= 4.7150 ZZXY= -2.2443 N-N= 5.214723078218D+02 E-N=-2.209212532591D+03 KE= 4.949750639904D+02 Exact polarizability: 93.406 -0.732 90.424 -1.614 4.721 80.725 Approx polarizability: 96.335 -2.350 101.117 -2.909 7.034 90.610 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00160 1.79494 0.64048 0.59873 2 H(1) 0.00018 0.81655 0.29136 0.27237 3 H(1) 0.00192 8.58833 3.06453 2.86476 4 H(1) -0.00020 -0.90993 -0.32469 -0.30352 5 C(13) -0.01289 -14.49191 -5.17107 -4.83398 6 H(1) 0.00109 4.85281 1.73160 1.61872 7 C(13) 0.04090 45.97663 16.40561 15.33615 8 H(1) -0.00865 -38.67753 -13.80110 -12.90144 9 C(13) -0.00750 -8.43300 -3.00910 -2.81295 10 H(1) 0.00099 4.43323 1.58189 1.47877 11 H(1) 0.00994 44.42843 15.85317 14.81973 12 C(13) 0.00967 10.86860 3.87819 3.62538 13 H(1) -0.00014 -0.60529 -0.21598 -0.20190 14 H(1) 0.00018 0.80951 0.28885 0.27002 15 H(1) -0.00024 -1.05760 -0.37738 -0.35278 16 O(17) 0.04534 -27.48328 -9.80672 -9.16743 17 O(17) 0.04432 -26.86756 -9.58701 -8.96205 18 H(1) -0.00074 -3.32104 -1.18503 -1.10778 19 O(17) 0.02344 -14.21215 -5.07125 -4.74066 20 O(17) 0.00828 -5.01918 -1.79097 -1.67422 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000893 -0.008172 0.007279 2 Atom -0.003583 -0.003068 0.006651 3 Atom -0.001416 -0.001039 0.002455 4 Atom 0.001179 -0.002348 0.001169 5 Atom 0.005802 0.032416 -0.038218 6 Atom -0.004415 0.002389 0.002026 7 Atom -0.247187 -0.188482 0.435669 8 Atom -0.044034 0.059332 -0.015298 9 Atom 0.002925 -0.005089 0.002164 10 Atom 0.005745 0.000022 -0.005766 11 Atom 0.002137 -0.004282 0.002145 12 Atom 0.011296 -0.003089 -0.008207 13 Atom 0.003279 -0.000380 -0.002898 14 Atom 0.004115 -0.002076 -0.002039 15 Atom 0.007004 -0.003626 -0.003378 16 Atom -0.151679 0.230004 -0.078325 17 Atom -0.476446 1.397324 -0.920878 18 Atom 0.002980 0.007705 -0.010685 19 Atom -0.182010 -0.356825 0.538835 20 Atom -0.128997 -0.063164 0.192161 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000437 0.011962 0.000965 2 Atom -0.000351 0.001881 0.001009 3 Atom -0.001051 0.003156 -0.001027 4 Atom 0.001048 0.005552 0.000653 5 Atom -0.068369 0.015575 -0.010245 6 Atom 0.002239 -0.003808 -0.007020 7 Atom 0.028908 0.088886 0.233207 8 Atom -0.071323 -0.034793 0.092934 9 Atom -0.004468 -0.007976 0.007463 10 Atom -0.007218 -0.001030 0.001285 11 Atom -0.002638 -0.005797 0.002061 12 Atom 0.008175 -0.001919 -0.000091 13 Atom 0.003776 -0.003167 -0.001384 14 Atom 0.000259 -0.001181 0.000254 15 Atom 0.002090 0.002447 0.001514 16 Atom -0.004051 -0.030389 -0.182244 17 Atom -1.027614 0.006335 -0.011267 18 Atom 0.002083 -0.003336 0.004598 19 Atom 0.097256 0.446086 0.225022 20 Atom -0.004175 -0.028339 -0.045555 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.141 -0.407 -0.380 0.5887 0.6462 -0.4858 1 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.5324 0.7621 0.3685 Bcc 0.0165 2.215 0.791 0.739 0.6083 0.0417 0.7926 Baa -0.0042 -2.231 -0.796 -0.744 0.8718 0.4501 -0.1933 2 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 -0.4593 0.8883 -0.0033 Bcc 0.0071 3.773 1.346 1.259 0.1702 0.0917 0.9811 Baa -0.0033 -1.745 -0.623 -0.582 0.8721 0.2064 -0.4437 3 H(1) Bbb -0.0013 -0.697 -0.249 -0.233 -0.0649 0.9475 0.3131 Bcc 0.0046 2.442 0.871 0.815 0.4850 -0.2442 0.8397 Baa -0.0044 -2.357 -0.841 -0.786 0.7104 -0.1420 -0.6893 4 H(1) Bbb -0.0025 -1.315 -0.469 -0.439 0.0101 0.9814 -0.1918 Bcc 0.0069 3.672 1.310 1.225 0.7038 0.1293 0.6986 Baa -0.0530 -7.107 -2.536 -2.371 0.7376 0.5424 -0.4022 5 C(13) Bbb -0.0383 -5.133 -1.832 -1.712 0.2321 0.3558 0.9053 Bcc 0.0912 12.240 4.368 4.083 -0.6341 0.7611 -0.1365 Baa -0.0064 -3.426 -1.222 -1.143 0.7904 0.2462 0.5610 6 H(1) Bbb -0.0040 -2.154 -0.769 -0.719 -0.5465 0.6972 0.4640 Bcc 0.0105 5.580 1.991 1.861 -0.2769 -0.6733 0.6856 Baa -0.2660 -35.700 -12.739 -11.908 0.0786 0.9430 -0.3234 7 C(13) Bbb -0.2585 -34.683 -12.376 -11.569 0.9896 -0.1129 -0.0888 Bcc 0.5245 70.383 25.114 23.477 0.1202 0.3130 0.9421 Baa -0.0872 -46.518 -16.599 -15.517 0.6144 0.6136 -0.4959 8 H(1) Bbb -0.0663 -35.383 -12.625 -11.802 0.6966 -0.1268 0.7061 Bcc 0.1535 81.901 29.224 27.319 -0.3704 0.7793 0.5054 Baa -0.0098 -1.313 -0.469 -0.438 -0.0576 0.8290 -0.5562 9 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 0.7754 0.3881 0.4982 Bcc 0.0142 1.908 0.681 0.637 -0.6289 0.4026 0.6652 Baa -0.0061 -3.258 -1.162 -1.087 -0.1339 -0.3519 0.9264 10 H(1) Bbb -0.0047 -2.503 -0.893 -0.835 0.5538 0.7487 0.3644 Bcc 0.0108 5.761 2.056 1.922 0.8218 -0.5618 -0.0947 Baa -0.0052 -2.789 -0.995 -0.930 0.3409 0.9401 0.0052 11 H(1) Bbb -0.0036 -1.898 -0.677 -0.633 0.6377 -0.2353 0.7334 Bcc 0.0088 4.686 1.672 1.563 0.6907 -0.2467 -0.6797 Baa -0.0086 -1.156 -0.413 -0.386 0.2123 -0.2987 0.9304 12 C(13) Bbb -0.0065 -0.874 -0.312 -0.292 -0.3573 0.8625 0.3585 Bcc 0.0151 2.030 0.724 0.677 0.9095 0.4085 -0.0764 Baa -0.0043 -2.268 -0.809 -0.757 0.4253 -0.0930 0.9003 13 H(1) Bbb -0.0026 -1.385 -0.494 -0.462 -0.4066 0.8690 0.2819 Bcc 0.0068 3.653 1.304 1.219 0.8086 0.4859 -0.3318 Baa -0.0025 -1.323 -0.472 -0.441 0.1639 -0.5983 0.7843 14 H(1) Bbb -0.0019 -0.993 -0.354 -0.331 0.0826 0.8006 0.5935 Bcc 0.0043 2.316 0.826 0.772 0.9830 0.0325 -0.1807 Baa -0.0050 -2.680 -0.956 -0.894 0.0140 0.7252 -0.6884 15 H(1) Bbb -0.0030 -1.608 -0.574 -0.536 -0.3053 0.6587 0.6877 Bcc 0.0080 4.288 1.530 1.430 0.9521 0.2006 0.2307 Baa -0.1871 13.541 4.832 4.517 0.6383 0.3134 0.7031 16 O(17) Bbb -0.1276 9.232 3.294 3.079 0.7695 -0.2830 -0.5725 Bcc 0.3147 -22.773 -8.126 -7.596 0.0196 0.9065 -0.4218 Baa -0.9303 67.317 24.020 22.455 0.9071 0.3998 -0.1315 17 O(17) Bbb -0.9208 66.626 23.774 22.224 0.1185 0.0573 0.9913 Bcc 1.8511 -133.944 -47.794 -44.679 -0.4039 0.9148 -0.0046 Baa -0.0127 -6.756 -2.411 -2.254 0.2327 -0.2368 0.9433 18 H(1) Bbb 0.0036 1.910 0.681 0.637 0.9460 -0.1700 -0.2760 Bcc 0.0091 4.846 1.729 1.617 0.2257 0.9566 0.1844 Baa -0.4131 29.889 10.665 9.970 0.3256 0.8746 -0.3593 19 O(17) Bbb -0.3906 28.260 10.084 9.427 0.8470 -0.4387 -0.3003 Bcc 0.8036 -58.150 -20.749 -19.397 0.4203 0.2066 0.8836 Baa -0.1325 9.589 3.422 3.199 0.9863 0.1277 0.1040 20 O(17) Bbb -0.0698 5.048 1.801 1.684 -0.1428 0.9776 0.1546 Bcc 0.2023 -14.637 -5.223 -4.882 -0.0819 -0.1673 0.9825 --------------------------------------------------------------------------------- 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 ----1839.9941 -4.3697 0.0004 0.0010 0.0011 4.9465 Low frequencies --- 8.7433 54.4836 112.3630 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.5141007 11.8348575 18.8865573 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 -- -1839.9939 54.4577 112.3519 Red. masses -- 1.1109 2.0086 4.9241 Frc consts -- 2.2160 0.0035 0.0366 IR Inten -- 413.7462 0.7226 4.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.03 0.00 -0.20 -0.07 0.10 2 1 0.00 0.00 -0.01 0.12 0.06 0.01 -0.31 -0.21 0.08 3 1 0.00 0.01 0.01 0.10 0.04 -0.01 -0.13 -0.04 0.08 4 1 0.00 0.00 0.00 0.08 0.02 -0.05 -0.27 0.05 0.22 5 6 0.00 0.00 0.01 0.04 0.01 0.04 -0.03 -0.06 -0.01 6 1 0.00 0.00 0.00 0.05 0.02 0.08 0.00 -0.15 -0.14 7 6 0.00 -0.03 -0.05 0.00 -0.01 0.05 -0.02 -0.05 0.00 8 1 -0.43 0.82 0.37 -0.03 -0.02 0.06 0.06 -0.04 -0.02 9 6 0.00 0.00 0.01 0.01 -0.05 0.11 0.03 0.02 0.11 10 1 0.01 0.00 0.00 0.05 0.09 0.34 0.07 0.09 0.23 11 1 0.00 0.01 0.00 -0.01 -0.34 0.16 0.11 -0.09 0.13 12 6 0.00 0.00 0.00 -0.01 0.07 -0.20 -0.09 0.14 0.08 13 1 0.00 0.00 0.00 0.04 -0.09 -0.55 -0.11 0.06 -0.07 14 1 0.00 0.00 0.00 0.01 -0.06 -0.04 -0.04 0.17 0.23 15 1 0.00 0.00 0.00 -0.08 0.44 -0.26 -0.23 0.29 0.06 16 8 -0.02 0.00 -0.02 0.00 -0.01 0.02 0.12 0.09 0.04 17 8 0.04 -0.04 0.01 -0.04 -0.03 0.05 0.24 0.09 -0.06 18 1 0.00 0.02 -0.02 -0.03 0.00 -0.04 0.06 -0.06 0.12 19 8 0.01 0.01 0.01 -0.03 0.00 0.01 0.01 -0.07 0.00 20 8 0.00 0.00 0.00 -0.05 0.00 -0.05 -0.09 -0.09 -0.25 4 5 6 A A A Frequencies -- 146.0879 189.0483 205.1243 Red. masses -- 4.2551 1.1104 1.7342 Frc consts -- 0.0535 0.0234 0.0430 IR Inten -- 1.4584 0.0763 0.5175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.05 -0.05 0.01 0.00 0.10 -0.03 -0.02 2 1 -0.09 0.03 -0.07 -0.03 0.51 -0.27 0.17 0.23 -0.11 3 1 0.01 0.11 -0.02 -0.47 -0.05 0.35 -0.10 -0.08 0.12 4 1 -0.08 0.12 -0.03 0.30 -0.35 -0.08 0.27 -0.23 -0.12 5 6 0.04 0.00 -0.06 -0.01 0.00 -0.02 0.04 -0.03 0.01 6 1 0.07 -0.03 -0.06 -0.04 0.02 -0.02 0.05 -0.04 0.03 7 6 -0.03 -0.07 -0.09 0.01 0.01 -0.02 -0.01 -0.05 0.02 8 1 -0.05 -0.13 -0.04 0.02 0.01 -0.03 0.03 -0.06 0.01 9 6 0.02 -0.02 0.07 0.02 -0.01 0.02 -0.02 0.00 -0.03 10 1 0.04 0.06 0.21 -0.02 0.00 0.07 0.08 0.01 -0.07 11 1 0.18 -0.13 0.09 0.05 -0.05 0.03 -0.04 0.05 -0.04 12 6 -0.13 0.11 0.09 0.03 -0.03 0.02 -0.11 0.09 -0.02 13 1 -0.04 -0.01 -0.20 0.12 -0.06 -0.10 -0.42 0.17 0.30 14 1 -0.03 0.09 0.44 0.05 -0.11 0.16 -0.15 0.37 -0.37 15 1 -0.44 0.36 0.06 -0.07 0.08 0.01 0.14 -0.18 0.01 16 8 0.07 0.03 -0.04 -0.01 -0.02 0.00 0.05 -0.01 0.01 17 8 0.06 -0.10 -0.02 0.00 0.00 -0.02 0.06 -0.03 0.01 18 1 -0.03 -0.01 -0.08 0.01 0.02 -0.01 -0.01 0.07 -0.04 19 8 -0.10 -0.05 -0.20 0.01 0.01 0.01 -0.05 -0.02 0.03 20 8 0.09 0.03 0.28 0.00 0.02 -0.01 -0.06 0.06 0.00 7 8 9 A A A Frequencies -- 226.1245 247.2620 257.3120 Red. masses -- 4.6225 2.8865 2.0737 Frc consts -- 0.1393 0.1040 0.0809 IR Inten -- 3.2473 2.1301 0.8740 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.10 -0.01 -0.12 0.11 0.14 -0.12 0.03 2 1 0.10 0.42 -0.17 -0.01 -0.04 0.06 0.30 -0.03 0.12 3 1 0.06 0.32 0.07 -0.20 -0.23 0.12 0.04 -0.25 -0.07 4 1 0.08 0.14 -0.29 0.15 -0.23 0.21 0.26 -0.25 -0.01 5 6 -0.01 0.02 0.03 0.02 0.05 0.01 -0.01 0.03 0.06 6 1 0.09 -0.03 0.14 0.03 0.01 -0.08 -0.02 0.05 0.08 7 6 -0.07 -0.03 0.07 -0.02 0.04 0.04 -0.03 0.02 0.02 8 1 -0.09 0.09 0.04 -0.14 0.03 0.10 -0.01 0.03 0.05 9 6 -0.08 -0.02 0.03 0.00 0.00 0.11 -0.07 0.04 -0.11 10 1 -0.05 -0.02 0.03 -0.04 0.03 0.20 -0.06 -0.03 -0.26 11 1 -0.13 -0.04 0.04 -0.01 -0.12 0.13 -0.13 0.20 -0.14 12 6 -0.05 -0.03 -0.03 0.08 -0.03 -0.04 -0.05 -0.02 0.01 13 1 -0.14 0.00 0.08 -0.10 0.04 0.20 0.21 -0.07 -0.24 14 1 -0.10 0.01 -0.20 -0.02 0.04 -0.43 0.02 -0.19 0.37 15 1 0.10 -0.11 -0.03 0.45 -0.21 -0.02 -0.36 0.17 -0.01 16 8 -0.01 0.07 -0.04 0.02 0.13 -0.04 -0.01 0.02 0.06 17 8 0.04 0.19 -0.12 -0.06 0.04 0.03 0.06 0.08 0.00 18 1 -0.10 -0.33 0.10 -0.09 -0.11 -0.04 -0.04 -0.05 0.03 19 8 0.05 -0.10 0.08 -0.05 0.01 -0.22 -0.03 0.00 -0.07 20 8 0.03 -0.30 0.09 0.03 -0.08 0.02 -0.01 -0.05 0.00 10 11 12 A A A Frequencies -- 289.4719 397.6873 401.5202 Red. masses -- 5.1609 2.9196 4.0399 Frc consts -- 0.2548 0.2721 0.3837 IR Inten -- 2.6429 2.0130 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.02 0.03 0.03 -0.01 0.06 0.18 2 1 -0.13 0.05 -0.09 -0.11 0.07 -0.07 -0.20 0.03 0.02 3 1 -0.16 -0.03 0.17 0.03 0.15 0.17 -0.01 0.16 0.35 4 1 0.07 -0.06 0.15 -0.09 0.07 -0.04 -0.07 0.14 0.24 5 6 0.11 0.00 -0.05 0.03 -0.11 0.05 0.11 -0.05 0.10 6 1 0.26 -0.20 -0.17 0.09 -0.16 0.07 0.12 -0.05 0.13 7 6 -0.01 -0.02 0.03 -0.02 -0.09 0.10 0.09 -0.09 0.10 8 1 -0.08 -0.10 0.02 -0.11 -0.05 0.10 -0.09 0.15 0.15 9 6 -0.05 0.04 -0.13 0.04 0.16 -0.02 0.02 -0.13 -0.07 10 1 0.02 -0.04 -0.33 0.18 0.06 -0.29 0.11 -0.16 -0.19 11 1 -0.15 0.25 -0.17 -0.07 0.41 -0.07 -0.08 0.00 -0.10 12 6 -0.07 0.01 -0.02 0.20 0.09 -0.02 -0.15 -0.03 -0.01 13 1 0.09 -0.01 -0.15 0.39 0.10 -0.09 -0.25 -0.08 -0.04 14 1 -0.01 -0.06 0.22 0.14 -0.15 0.00 -0.06 0.15 0.11 15 1 -0.29 0.10 -0.03 0.24 0.14 -0.03 -0.31 -0.02 -0.01 16 8 0.16 0.28 -0.19 0.01 -0.04 -0.04 -0.01 -0.07 -0.05 17 8 -0.15 -0.16 0.14 0.00 0.02 -0.05 -0.15 0.18 -0.04 18 1 0.03 -0.07 0.17 -0.14 0.01 -0.28 0.12 0.11 -0.28 19 8 0.06 -0.04 0.16 -0.11 -0.10 -0.02 0.04 -0.06 -0.09 20 8 -0.01 -0.07 -0.01 -0.11 0.02 0.04 0.10 0.11 -0.06 13 14 15 A A A Frequencies -- 465.9288 493.4635 571.1434 Red. masses -- 4.7378 1.1405 3.7570 Frc consts -- 0.6060 0.1636 0.7221 IR Inten -- 4.0971 65.3805 12.2767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.14 -0.02 -0.02 -0.02 -0.02 -0.02 -0.03 2 1 -0.25 -0.12 0.00 -0.01 -0.02 0.00 0.13 0.00 0.09 3 1 -0.10 0.00 0.20 0.00 -0.01 -0.03 -0.02 -0.09 -0.17 4 1 0.04 0.12 0.45 -0.04 -0.02 -0.07 0.02 -0.08 -0.11 5 6 0.20 0.11 -0.06 -0.01 -0.01 -0.01 -0.08 0.04 0.01 6 1 0.08 0.22 -0.06 -0.02 -0.01 -0.05 -0.08 0.04 -0.01 7 6 0.07 0.13 -0.03 0.00 0.03 0.03 0.08 -0.09 -0.12 8 1 0.16 0.12 -0.05 0.00 -0.03 0.02 0.05 0.07 -0.10 9 6 0.04 -0.03 -0.06 -0.03 0.00 0.01 0.27 -0.15 -0.13 10 1 0.02 -0.03 -0.06 -0.05 0.00 0.01 0.29 -0.10 -0.03 11 1 0.04 0.00 -0.06 -0.06 0.00 0.01 0.41 -0.20 -0.11 12 6 -0.02 0.02 0.00 -0.02 -0.02 0.00 0.08 0.05 0.01 13 1 -0.08 0.02 0.02 -0.02 -0.01 0.00 -0.13 0.01 0.04 14 1 0.02 0.13 0.06 -0.03 -0.02 0.00 0.21 0.35 0.13 15 1 -0.11 0.00 0.01 -0.02 -0.01 0.00 -0.12 0.00 0.02 16 8 0.08 -0.20 -0.05 0.02 0.02 0.02 -0.05 0.12 0.06 17 8 0.00 -0.02 -0.06 0.03 -0.02 0.01 -0.07 0.11 0.08 18 1 -0.42 -0.23 -0.01 -0.35 -0.10 -0.91 -0.23 -0.08 -0.28 19 8 -0.09 0.20 0.03 0.03 0.02 0.02 -0.06 -0.05 0.04 20 8 -0.18 -0.18 0.06 0.03 0.00 0.00 -0.11 -0.05 0.04 16 17 18 A A A Frequencies -- 614.4239 707.6481 745.7621 Red. masses -- 4.2635 3.7986 1.9881 Frc consts -- 0.9483 1.1207 0.6515 IR Inten -- 2.3065 11.1032 7.5726 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.23 -0.02 0.00 0.00 -0.05 0.01 -0.09 2 1 0.11 -0.04 0.32 0.06 0.12 0.00 -0.08 -0.14 -0.03 3 1 -0.07 -0.14 0.06 0.14 0.14 0.07 -0.25 -0.22 -0.27 4 1 0.23 0.03 0.45 -0.13 0.01 -0.25 0.11 -0.03 0.20 5 6 -0.03 0.19 0.07 -0.10 -0.06 0.08 0.02 0.19 -0.10 6 1 0.00 0.23 0.27 -0.17 -0.03 0.00 -0.01 0.25 -0.01 7 6 -0.05 -0.07 -0.11 0.11 0.07 0.24 0.02 -0.04 0.09 8 1 -0.05 -0.23 -0.15 0.01 -0.05 0.08 -0.10 0.01 0.07 9 6 0.00 0.01 0.00 0.11 -0.11 0.02 0.01 -0.04 0.08 10 1 -0.02 0.07 0.13 0.14 -0.28 -0.33 0.08 -0.25 -0.36 11 1 0.13 -0.12 0.02 -0.17 0.26 -0.05 -0.14 0.43 -0.01 12 6 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 13 1 0.06 0.04 0.04 -0.29 -0.16 -0.12 -0.16 -0.15 -0.18 14 1 0.00 -0.03 -0.02 0.10 0.27 0.05 -0.02 0.05 -0.10 15 1 0.06 -0.03 0.01 -0.10 0.15 -0.03 0.12 0.24 -0.03 16 8 -0.14 0.07 -0.06 -0.11 0.11 -0.04 0.01 -0.04 0.02 17 8 0.05 -0.15 -0.21 0.07 -0.16 -0.13 0.01 0.01 0.02 18 1 0.00 0.03 -0.28 -0.08 -0.04 0.22 0.09 0.03 -0.03 19 8 0.03 -0.12 0.08 -0.01 0.14 -0.06 0.01 -0.09 0.01 20 8 0.01 0.04 -0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 19 20 21 A A A Frequencies -- 833.0364 900.0399 954.6765 Red. masses -- 1.5808 2.1376 5.6857 Frc consts -- 0.6463 1.0202 3.0532 IR Inten -- 8.1407 5.3236 38.6130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 0.08 -0.06 -0.08 0.01 -0.03 0.03 2 1 -0.08 -0.07 -0.07 -0.51 -0.24 -0.51 0.01 0.09 -0.05 3 1 -0.12 -0.08 -0.11 -0.07 0.09 0.32 0.19 0.17 0.17 4 1 0.02 0.00 0.06 -0.03 0.19 0.32 -0.11 0.02 -0.15 5 6 0.01 0.07 -0.02 0.14 -0.06 -0.04 0.01 -0.02 -0.02 6 1 0.00 0.10 0.03 0.10 0.07 0.22 -0.19 0.10 -0.20 7 6 0.05 0.00 0.16 -0.01 0.01 -0.03 0.18 0.10 -0.04 8 1 -0.07 0.04 0.12 0.00 -0.07 -0.02 0.09 0.11 -0.02 9 6 0.00 0.02 -0.07 0.00 0.00 0.00 0.07 0.15 0.05 10 1 0.18 0.25 0.27 -0.03 -0.02 -0.01 0.02 0.15 0.07 11 1 -0.19 -0.43 0.01 0.03 0.03 -0.01 0.18 0.17 0.05 12 6 0.00 0.02 -0.04 0.00 0.00 0.00 -0.17 -0.13 -0.02 13 1 0.23 0.23 0.27 -0.01 -0.01 -0.02 -0.07 -0.17 -0.13 14 1 0.08 -0.02 0.23 -0.01 0.01 -0.02 -0.29 -0.37 -0.17 15 1 -0.27 -0.40 0.03 0.02 0.03 0.00 0.03 -0.07 -0.04 16 8 -0.01 0.00 0.01 -0.17 0.08 0.07 -0.02 0.04 0.04 17 8 0.01 -0.02 -0.02 0.05 0.00 0.03 -0.02 -0.01 -0.02 18 1 0.05 0.02 0.03 -0.01 0.00 -0.02 0.00 0.10 -0.02 19 8 0.00 -0.04 -0.01 -0.01 0.00 0.01 0.28 -0.13 -0.11 20 8 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.31 0.04 0.12 22 23 24 A A A Frequencies -- 989.6032 1021.8758 1053.2583 Red. masses -- 1.7354 7.2525 1.8376 Frc consts -- 1.0013 4.4621 1.2011 IR Inten -- 19.1734 12.8995 18.1281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.03 0.00 -0.09 -0.04 0.06 -0.09 2 1 0.00 0.04 -0.03 -0.10 -0.15 -0.07 -0.07 -0.22 0.05 3 1 0.08 0.08 0.11 -0.18 -0.16 -0.20 -0.36 -0.28 -0.31 4 1 -0.03 0.03 -0.01 0.09 -0.05 0.08 0.20 -0.04 0.25 5 6 0.00 -0.01 -0.03 0.09 -0.07 0.04 -0.02 -0.06 0.15 6 1 -0.04 0.00 -0.10 0.22 -0.11 0.29 0.26 -0.18 0.56 7 6 -0.06 0.08 -0.01 -0.02 0.01 -0.03 -0.03 -0.01 -0.01 8 1 -0.05 -0.01 0.05 -0.13 0.29 0.10 0.03 -0.09 0.01 9 6 -0.08 -0.05 -0.02 -0.05 -0.02 -0.03 0.01 0.01 -0.01 10 1 -0.44 -0.15 0.01 -0.27 -0.05 0.03 -0.11 0.01 0.04 11 1 -0.29 -0.13 -0.01 0.10 -0.06 -0.03 0.06 -0.02 0.00 12 6 0.14 0.03 0.00 0.04 0.02 0.03 0.00 -0.02 0.01 13 1 -0.27 -0.05 0.05 -0.08 -0.05 -0.05 -0.08 -0.06 -0.04 14 1 0.34 0.55 0.17 0.06 0.16 -0.04 0.02 0.07 -0.03 15 1 -0.19 0.11 0.00 0.05 0.15 0.01 0.00 0.06 0.00 16 8 0.00 -0.02 -0.01 0.22 0.11 0.39 0.01 -0.02 -0.08 17 8 0.01 0.00 0.02 -0.24 -0.09 -0.34 0.03 0.01 0.03 18 1 0.07 0.04 -0.03 -0.04 -0.01 0.05 -0.08 0.01 0.00 19 8 0.08 -0.07 -0.03 0.02 0.02 0.00 0.09 0.06 -0.04 20 8 -0.06 0.02 0.02 0.00 0.00 0.00 -0.06 0.01 0.02 25 26 27 A A A Frequencies -- 1086.2903 1099.9842 1128.6053 Red. masses -- 2.5400 1.9790 2.1216 Frc consts -- 1.7659 1.4108 1.5922 IR Inten -- 4.9600 7.9123 9.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.10 0.06 -0.02 0.11 0.04 2 1 0.00 -0.03 0.02 0.16 -0.02 0.25 0.19 -0.03 0.30 3 1 -0.05 -0.03 -0.02 -0.09 -0.12 -0.18 -0.13 -0.15 -0.28 4 1 0.05 0.00 0.07 0.22 -0.05 0.18 0.25 -0.09 0.16 5 6 0.00 -0.02 -0.01 0.02 -0.11 -0.13 0.06 -0.12 -0.12 6 1 0.01 -0.02 0.00 0.10 -0.21 -0.14 0.04 -0.14 -0.22 7 6 -0.05 0.05 0.00 -0.05 -0.04 -0.05 0.08 0.05 0.10 8 1 -0.13 -0.05 0.08 -0.02 0.01 -0.09 0.17 0.24 -0.07 9 6 0.13 0.21 0.05 0.02 -0.03 0.11 -0.04 0.03 -0.10 10 1 -0.01 0.20 0.10 0.34 -0.09 -0.20 -0.30 0.08 0.17 11 1 0.19 0.14 0.06 -0.40 0.17 0.06 0.24 -0.17 -0.06 12 6 -0.01 -0.20 -0.08 0.00 0.01 -0.08 0.00 -0.01 0.07 13 1 -0.48 -0.29 -0.01 0.11 0.17 0.18 -0.08 -0.13 -0.15 14 1 0.19 0.35 0.10 0.08 -0.01 0.19 -0.07 0.01 -0.16 15 1 -0.45 -0.15 -0.08 -0.22 -0.29 -0.02 0.20 0.25 0.02 16 8 0.02 -0.01 0.01 -0.05 0.02 0.05 -0.08 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.02 18 1 0.03 -0.01 0.00 -0.05 0.00 0.00 0.06 0.00 -0.02 19 8 -0.09 -0.03 0.04 0.06 0.05 -0.02 -0.05 -0.05 0.00 20 8 0.06 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1171.9159 1187.6388 1259.0825 Red. masses -- 2.7277 2.0222 2.4560 Frc consts -- 2.2072 1.6805 2.2940 IR Inten -- 16.5375 2.2567 25.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.02 -0.11 -0.04 0.03 -0.01 0.03 -0.02 2 1 0.15 0.11 0.15 0.19 0.19 0.15 0.01 -0.08 0.06 3 1 0.06 -0.05 -0.28 0.17 0.03 -0.17 -0.07 -0.03 -0.04 4 1 -0.09 -0.21 -0.39 -0.11 -0.18 -0.37 0.08 -0.03 0.06 5 6 0.19 0.01 0.12 0.18 0.04 -0.02 0.01 -0.06 0.05 6 1 0.05 0.18 0.19 0.26 -0.04 -0.02 -0.07 0.03 0.04 7 6 0.19 -0.01 -0.11 -0.15 0.00 0.02 -0.04 0.26 -0.01 8 1 0.27 0.10 -0.18 -0.43 -0.37 0.31 -0.17 -0.07 0.23 9 6 -0.07 0.04 0.09 0.04 -0.02 -0.06 0.08 -0.11 0.04 10 1 -0.27 -0.09 -0.05 0.13 0.05 0.03 -0.28 -0.29 -0.09 11 1 -0.36 0.10 0.07 0.23 -0.05 -0.04 0.39 0.30 -0.03 12 6 0.02 0.01 -0.04 -0.01 -0.01 0.02 -0.06 0.07 -0.08 13 1 -0.02 0.07 0.10 0.00 -0.05 -0.05 0.28 0.26 0.12 14 1 0.08 0.07 0.10 -0.02 0.01 -0.07 -0.06 -0.22 0.14 15 1 -0.17 -0.12 -0.02 0.07 0.08 0.00 0.01 -0.30 -0.02 16 8 -0.07 0.03 -0.02 -0.07 -0.01 0.02 0.02 -0.01 -0.02 17 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.01 18 1 0.02 -0.01 0.02 0.02 0.02 0.05 0.12 0.01 -0.03 19 8 -0.07 -0.04 0.02 0.06 0.04 0.00 -0.05 -0.11 0.02 20 8 0.01 -0.01 0.00 -0.02 0.01 0.01 0.02 0.01 -0.01 31 32 33 A A A Frequencies -- 1276.2243 1315.2177 1343.0559 Red. masses -- 1.2450 1.5069 1.2506 Frc consts -- 1.1947 1.5358 1.3291 IR Inten -- 14.5540 17.4103 3.6722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.01 0.00 0.01 -0.02 0.01 0.01 2 1 0.02 0.08 -0.03 -0.01 0.02 -0.03 0.05 -0.02 0.09 3 1 0.08 0.04 0.04 0.00 0.00 0.02 0.05 0.04 0.00 4 1 -0.09 -0.01 -0.09 -0.03 0.03 0.01 0.05 -0.07 0.00 5 6 0.01 0.06 -0.01 -0.02 0.03 -0.03 0.04 -0.07 -0.03 6 1 0.38 -0.24 0.14 0.07 -0.10 -0.14 -0.51 0.60 0.34 7 6 -0.10 0.03 0.05 0.06 -0.14 0.05 -0.05 -0.02 0.03 8 1 0.52 0.47 -0.36 -0.07 -0.09 0.03 0.13 0.11 -0.04 9 6 0.00 -0.02 0.01 -0.06 0.01 0.03 -0.07 -0.02 0.00 10 1 0.14 0.00 -0.03 -0.53 -0.14 0.02 0.25 0.08 0.01 11 1 0.23 0.10 0.00 0.65 0.23 0.01 0.32 0.11 -0.01 12 6 -0.01 -0.01 -0.02 0.02 0.02 -0.08 0.03 -0.01 -0.02 13 1 0.04 0.03 0.04 0.01 0.14 0.15 -0.05 0.00 0.05 14 1 0.04 0.07 0.05 0.07 0.00 0.13 0.07 0.05 0.05 15 1 -0.01 -0.02 -0.02 -0.16 -0.16 -0.05 -0.04 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.03 0.02 -0.02 17 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.09 0.01 -0.06 -0.08 -0.01 0.04 0.00 0.01 -0.01 19 8 0.01 -0.02 -0.02 0.03 0.06 -0.01 0.02 0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1369.4721 1397.6137 1428.5912 Red. masses -- 1.4196 1.6219 1.2850 Frc consts -- 1.5687 1.8665 1.5451 IR Inten -- 6.2347 3.7002 8.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.02 -0.03 -0.02 -0.06 -0.03 -0.12 2 1 0.13 0.16 0.06 0.18 0.09 0.11 0.41 -0.04 0.34 3 1 0.18 0.12 0.09 0.10 0.14 0.16 0.02 0.30 0.40 4 1 -0.03 -0.01 0.05 0.00 0.03 0.18 0.10 0.03 0.42 5 6 -0.04 -0.01 -0.13 -0.06 0.01 -0.06 0.03 0.01 0.04 6 1 0.14 0.14 0.69 0.35 -0.22 0.37 -0.01 -0.02 -0.17 7 6 0.01 -0.02 0.02 0.13 0.08 -0.04 -0.02 -0.02 0.00 8 1 -0.09 0.01 -0.04 -0.27 -0.17 0.13 0.07 0.03 -0.02 9 6 0.10 0.03 -0.01 -0.13 -0.04 0.01 0.01 0.01 0.00 10 1 -0.45 -0.15 -0.02 0.45 0.17 0.05 -0.02 -0.03 -0.04 11 1 -0.24 -0.12 0.01 0.21 0.15 -0.01 -0.01 -0.06 0.01 12 6 -0.03 0.02 0.01 0.02 -0.04 0.00 0.04 0.04 0.02 13 1 0.07 0.01 -0.07 0.03 0.04 0.12 -0.21 -0.10 -0.12 14 1 -0.07 -0.07 -0.03 0.07 0.16 -0.01 -0.08 -0.22 -0.11 15 1 0.05 -0.08 0.02 -0.05 0.18 -0.03 -0.18 -0.18 0.05 16 8 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 -0.02 19 8 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1433.4452 1488.0351 1495.4278 Red. masses -- 1.2545 1.0710 1.0483 Frc consts -- 1.5187 1.3972 1.3812 IR Inten -- 8.5765 2.1782 6.2389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.05 0.00 2 1 0.18 -0.05 0.16 0.00 -0.02 0.01 0.18 0.61 -0.22 3 1 -0.01 0.13 0.18 0.05 0.05 0.02 0.06 -0.18 -0.34 4 1 0.05 0.01 0.18 0.05 -0.04 0.02 -0.21 0.34 0.44 5 6 0.02 0.00 0.03 0.00 0.01 0.00 0.01 -0.02 0.02 6 1 -0.10 0.05 -0.14 0.00 0.00 -0.03 -0.07 0.02 -0.07 7 6 -0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 8 1 0.04 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.02 9 6 0.03 0.02 0.00 0.02 -0.06 -0.03 0.00 0.00 0.00 10 1 -0.10 -0.04 -0.04 -0.09 0.26 0.61 0.01 0.02 0.03 11 1 -0.06 -0.06 0.01 -0.22 0.60 -0.13 -0.01 0.03 -0.01 12 6 -0.09 -0.08 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 13 1 0.40 0.18 0.21 0.06 -0.08 -0.18 -0.06 -0.01 0.02 14 1 0.15 0.41 0.25 0.04 0.11 0.05 0.02 -0.04 0.08 15 1 0.43 0.32 -0.09 0.10 -0.18 0.03 0.06 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1504.6882 1508.7959 1510.8497 Red. masses -- 1.0484 1.0667 1.0408 Frc consts -- 1.3985 1.4307 1.3998 IR Inten -- 1.9193 7.2371 10.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.25 0.02 -0.21 0.05 -0.02 0.05 -0.03 0.07 -0.07 3 1 0.55 0.25 -0.22 -0.11 -0.04 0.06 0.11 0.03 -0.08 4 1 0.45 -0.36 0.24 -0.08 0.06 -0.06 0.07 -0.03 0.11 5 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 6 1 0.00 -0.04 -0.07 -0.01 0.02 0.02 -0.06 0.03 -0.06 7 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 0.02 0.01 0.00 0.02 0.02 -0.01 0.02 0.01 -0.01 9 6 0.01 0.00 0.00 0.04 -0.02 -0.02 0.01 -0.01 0.01 10 1 0.00 -0.01 -0.01 -0.09 0.05 0.20 -0.06 -0.04 0.01 11 1 -0.01 -0.03 0.00 -0.14 0.16 -0.06 0.01 0.05 0.01 12 6 0.00 0.00 -0.01 0.03 -0.03 -0.02 0.01 -0.03 0.03 13 1 -0.14 0.03 0.13 -0.20 0.21 0.54 0.48 0.09 -0.02 14 1 0.00 -0.13 0.11 -0.10 -0.36 -0.08 -0.11 0.27 -0.60 15 1 0.05 0.10 -0.02 -0.21 0.53 -0.09 -0.49 0.08 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 -0.01 0.02 0.06 0.01 -0.02 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1564.7051 1768.2296 3035.7458 Red. masses -- 1.1305 1.0421 1.0679 Frc consts -- 1.6308 1.9198 5.7986 IR Inten -- 57.6857 9.9693 16.2093 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 -0.02 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.05 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.04 -0.02 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 0.00 6 1 -0.01 -0.02 0.00 0.04 -0.02 0.04 0.02 0.02 -0.01 7 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 8 1 0.00 -0.07 0.07 0.59 -0.07 0.80 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.07 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.25 -0.15 11 1 0.01 -0.01 0.01 -0.03 0.00 0.00 -0.02 0.15 0.94 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.01 0.02 0.01 0.00 0.00 -0.01 0.04 -0.01 -0.01 15 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.06 16 8 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.90 0.11 -0.37 -0.05 -0.01 0.02 0.00 0.00 0.00 19 8 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.04 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.8724 3066.1431 3068.6876 Red. masses -- 1.0409 1.0605 1.0530 Frc consts -- 5.7423 5.8742 5.8422 IR Inten -- 6.4330 21.6052 16.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.02 0.01 0.03 2 1 0.03 -0.02 -0.03 -0.26 0.16 0.27 0.30 -0.18 -0.31 3 1 -0.02 0.04 -0.02 0.19 -0.30 0.16 -0.21 0.34 -0.19 4 1 -0.01 -0.01 0.00 0.18 0.19 -0.07 -0.30 -0.32 0.13 5 6 0.02 0.02 -0.01 -0.04 -0.04 0.02 -0.03 -0.03 0.01 6 1 -0.22 -0.23 0.09 0.48 0.49 -0.20 0.39 0.40 -0.16 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.01 11 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 12 6 -0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 13 1 -0.15 0.50 -0.26 -0.04 0.13 -0.07 -0.02 0.06 -0.03 14 1 0.46 -0.14 -0.15 0.17 -0.05 -0.06 0.09 -0.03 -0.03 15 1 0.01 0.07 0.54 0.00 0.03 0.20 0.00 0.02 0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3106.3747 3136.3136 3139.4944 Red. masses -- 1.0947 1.1017 1.1029 Frc consts -- 6.2237 6.3851 6.4049 IR Inten -- 1.4267 26.7099 19.1558 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 -0.02 0.01 0.02 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 1 0.00 0.00 0.00 -0.02 -0.02 0.01 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 1 -0.01 -0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.06 0.05 0.01 -0.02 0.02 0.00 0.00 0.01 10 1 -0.24 0.76 -0.40 -0.09 0.28 -0.15 0.00 0.00 0.00 11 1 0.01 -0.05 -0.25 0.00 -0.03 -0.12 0.00 -0.01 -0.07 12 6 -0.01 0.02 -0.02 0.04 -0.05 0.06 -0.06 0.03 0.06 13 1 0.07 -0.23 0.12 -0.18 0.64 -0.32 0.02 -0.09 0.07 14 1 0.09 -0.02 -0.04 -0.25 0.06 0.10 0.72 -0.20 -0.23 15 1 0.00 0.03 0.21 0.00 -0.08 -0.48 -0.02 -0.08 -0.59 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3143.3724 3158.5084 3575.6150 Red. masses -- 1.1018 1.1034 1.0697 Frc consts -- 6.4140 6.4855 8.0579 IR Inten -- 8.8185 6.5173 52.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.02 -0.04 -0.07 0.05 0.00 0.00 0.00 2 1 -0.46 0.29 0.50 0.15 -0.11 -0.16 0.00 0.00 0.00 3 1 -0.31 0.50 -0.29 -0.24 0.35 -0.20 0.00 0.00 0.00 4 1 -0.08 -0.11 0.04 0.55 0.58 -0.23 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.06 0.07 -0.02 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.98 -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 0.01 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 971.150651373.402951516.84576 X 0.99928 0.01290 0.03567 Y -0.01191 0.99954 -0.02783 Z -0.03601 0.02738 0.99898 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08919 0.06307 0.05710 Rotational constants (GHZ): 1.85835 1.31407 1.18980 1 imaginary frequencies ignored. Zero-point vibrational energy 422911.6 (Joules/Mol) 101.07831 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.35 161.65 210.19 272.00 295.13 (Kelvin) 325.34 355.75 370.21 416.49 572.18 577.70 670.37 709.98 821.75 884.02 1018.15 1072.98 1198.55 1294.96 1373.56 1423.82 1470.25 1515.40 1562.93 1582.63 1623.81 1686.12 1708.75 1811.54 1836.20 1892.30 1932.36 1970.36 2010.85 2055.42 2062.41 2140.95 2151.58 2164.91 2170.82 2173.77 2251.26 2544.08 4367.76 4402.47 4411.49 4415.15 4469.37 4512.45 4517.03 4522.61 4544.38 5144.51 Zero-point correction= 0.161079 (Hartree/Particle) Thermal correction to Energy= 0.171266 Thermal correction to Enthalpy= 0.172211 Thermal correction to Gibbs Free Energy= 0.125231 Sum of electronic and zero-point Energies= -497.651152 Sum of electronic and thermal Energies= -497.640964 Sum of electronic and thermal Enthalpies= -497.640020 Sum of electronic and thermal Free Energies= -497.686999 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.471 37.002 98.876 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.094 Vibrational 105.694 31.040 27.791 Vibration 1 0.596 1.976 4.649 Vibration 2 0.607 1.939 3.228 Vibration 3 0.617 1.907 2.723 Vibration 4 0.633 1.855 2.237 Vibration 5 0.640 1.833 2.087 Vibration 6 0.650 1.801 1.910 Vibration 7 0.661 1.767 1.750 Vibration 8 0.667 1.750 1.680 Vibration 9 0.686 1.693 1.477 Vibration 10 0.764 1.475 0.971 Vibration 11 0.767 1.467 0.957 Vibration 12 0.823 1.326 0.749 Vibration 13 0.849 1.265 0.675 Vibration 14 0.927 1.094 0.502 Vibration 15 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.249843D-57 -57.602332 -132.634272 Total V=0 0.307958D+17 16.488492 37.966155 Vib (Bot) 0.397654D-71 -71.400495 -164.405715 Vib (Bot) 1 0.379432D+01 0.579134 1.333505 Vib (Bot) 2 0.182203D+01 0.260555 0.599951 Vib (Bot) 3 0.138954D+01 0.142871 0.328973 Vib (Bot) 4 0.105904D+01 0.024912 0.057362 Vib (Bot) 5 0.970145D+00 -0.013163 -0.030310 Vib (Bot) 6 0.872483D+00 -0.059243 -0.136412 Vib (Bot) 7 0.790351D+00 -0.102180 -0.235278 Vib (Bot) 8 0.755843D+00 -0.121569 -0.279922 Vib (Bot) 9 0.660818D+00 -0.179918 -0.414276 Vib (Bot) 10 0.448940D+00 -0.347812 -0.800867 Vib (Bot) 11 0.443409D+00 -0.353195 -0.813262 Vib (Bot) 12 0.363256D+00 -0.439787 -1.012647 Vib (Bot) 13 0.334988D+00 -0.474971 -1.093662 Vib (Bot) 14 0.269165D+00 -0.569982 -1.312432 Vib (Bot) 15 0.239412D+00 -0.620854 -1.429568 Vib (V=0) 0.490150D+03 2.690329 6.194712 Vib (V=0) 1 0.432712D+01 0.636199 1.464903 Vib (V=0) 2 0.238939D+01 0.378287 0.871037 Vib (V=0) 3 0.197676D+01 0.295954 0.681460 Vib (V=0) 4 0.167114D+01 0.223012 0.513505 Vib (V=0) 5 0.159141D+01 0.201783 0.464622 Vib (V=0) 6 0.150560D+01 0.177709 0.409190 Vib (V=0) 7 0.143523D+01 0.156921 0.361325 Vib (V=0) 8 0.140625D+01 0.148064 0.340930 Vib (V=0) 9 0.132866D+01 0.123415 0.284173 Vib (V=0) 10 0.117197D+01 0.068917 0.158688 Vib (V=0) 11 0.116829D+01 0.067551 0.155541 Vib (V=0) 12 0.111803D+01 0.048452 0.111564 Vib (V=0) 13 0.110184D+01 0.042120 0.096986 Vib (V=0) 14 0.106785D+01 0.028509 0.065644 Vib (V=0) 15 0.105436D+01 0.022990 0.052937 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.509166D+06 5.706859 13.140529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000379 -0.000000630 0.000000843 2 1 -0.000000145 -0.000000015 0.000000187 3 1 -0.000000959 -0.000000506 0.000000450 4 1 0.000000263 0.000001721 -0.000005143 5 6 0.000000520 -0.000000529 0.000002164 6 1 -0.000000673 0.000000679 0.000000518 7 6 0.000000396 -0.000002299 0.000001275 8 1 0.000000871 -0.000000403 0.000000289 9 6 0.000000032 0.000000213 -0.000000840 10 1 0.000001212 0.000000877 -0.000000771 11 1 0.000000362 0.000000936 -0.000000429 12 6 -0.000000682 0.000001271 -0.000000194 13 1 -0.000001675 0.000001738 -0.000000693 14 1 0.000000022 0.000001755 -0.000000234 15 1 -0.000000284 0.000001073 -0.000000218 16 8 0.000003833 -0.000001149 0.000003124 17 8 -0.000004789 -0.000000306 -0.000004019 18 1 0.000000606 -0.000003622 0.000003541 19 8 -0.000000430 0.000000955 -0.000001644 20 8 0.000001897 -0.000001759 0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008801 RMS 0.000002526 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 --- -0.08001 0.00085 0.00178 0.00258 0.00470 Eigenvalues --- 0.00714 0.01586 0.02952 0.03146 0.03568 Eigenvalues --- 0.03716 0.03931 0.04352 0.04506 0.04529 Eigenvalues --- 0.04598 0.05386 0.06261 0.06899 0.07144 Eigenvalues --- 0.07509 0.10099 0.10817 0.11733 0.12319 Eigenvalues --- 0.12606 0.13981 0.14874 0.15383 0.16263 Eigenvalues --- 0.16909 0.18553 0.20727 0.21170 0.22723 Eigenvalues --- 0.25565 0.27752 0.28997 0.29288 0.31689 Eigenvalues --- 0.32086 0.33002 0.33856 0.34034 0.34175 Eigenvalues --- 0.34328 0.34376 0.34532 0.34814 0.34926 Eigenvalues --- 0.35149 0.38514 0.45647 0.57552 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.76332 0.55394 0.14191 -0.11254 -0.11160 A19 A33 D12 D18 R6 1 0.09347 0.07109 0.06600 0.05965 -0.05821 Angle between quadratic step and forces= 81.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030361 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R2 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R3 2.05582 0.00000 0.00000 0.00001 0.00001 2.05583 R4 2.85337 0.00000 0.00000 0.00000 0.00000 2.85337 R5 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R6 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R7 2.68734 0.00000 0.00000 0.00001 0.00001 2.68735 R8 2.48132 0.00000 0.00000 -0.00005 -0.00005 2.48127 R9 2.84849 0.00000 0.00000 0.00000 0.00000 2.84850 R10 2.57454 0.00000 0.00000 0.00001 0.00001 2.57455 R11 2.45401 0.00000 0.00000 0.00003 0.00003 2.45404 R12 2.05902 0.00000 0.00000 0.00000 0.00000 2.05901 R13 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 R14 2.88348 0.00000 0.00000 0.00000 0.00000 2.88348 R15 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R16 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R17 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R18 2.64398 0.00000 0.00000 0.00002 0.00002 2.64400 R19 1.84393 0.00000 0.00000 0.00001 0.00001 1.84393 R20 2.68800 0.00000 0.00000 0.00000 0.00000 2.68800 A1 1.88902 0.00000 0.00000 0.00000 0.00000 1.88902 A2 1.89280 0.00000 0.00000 0.00001 0.00001 1.89281 A3 1.90717 0.00000 0.00000 0.00001 0.00001 1.90718 A4 1.90566 0.00000 0.00000 0.00001 0.00001 1.90567 A5 1.91962 0.00000 0.00000 0.00000 0.00000 1.91963 A6 1.94844 -0.00001 0.00000 -0.00003 -0.00003 1.94841 A7 1.94468 0.00000 0.00000 0.00002 0.00002 1.94470 A8 2.03119 -0.00001 0.00000 -0.00003 -0.00003 2.03116 A9 1.92231 0.00000 0.00000 -0.00001 -0.00001 1.92230 A10 1.85996 0.00000 0.00000 0.00000 0.00000 1.85996 A11 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 A12 1.79734 0.00000 0.00000 0.00000 0.00000 1.79734 A13 1.51907 0.00000 0.00000 0.00002 0.00002 1.51909 A14 2.05532 0.00001 0.00000 -0.00001 -0.00001 2.05531 A15 2.03199 -0.00001 0.00000 -0.00001 -0.00001 2.03198 A16 2.00862 0.00000 0.00000 -0.00002 -0.00002 2.00860 A17 1.93078 0.00000 0.00000 -0.00001 -0.00001 1.93077 A18 1.89415 0.00000 0.00000 0.00002 0.00002 1.89416 A19 2.32844 0.00000 0.00000 0.00000 0.00000 2.32844 A20 1.88396 0.00000 0.00000 0.00002 0.00002 1.88398 A21 1.90033 0.00000 0.00000 0.00000 0.00000 1.90032 A22 1.97440 0.00000 0.00000 -0.00002 -0.00002 1.97438 A23 1.86063 0.00000 0.00000 0.00001 0.00001 1.86064 A24 1.92004 0.00000 0.00000 0.00001 0.00001 1.92004 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.95531 0.00000 0.00000 -0.00001 -0.00001 1.95530 A27 1.92195 0.00000 0.00000 0.00001 0.00001 1.92197 A28 1.93535 0.00000 0.00000 -0.00001 -0.00001 1.93534 A29 1.88067 0.00000 0.00000 0.00001 0.00001 1.88069 A30 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87948 A31 1.88877 0.00000 0.00000 0.00000 0.00000 1.88878 A32 1.81782 0.00000 0.00000 0.00000 0.00000 1.81783 A33 1.61889 0.00000 0.00000 -0.00001 -0.00001 1.61888 A34 1.99582 -0.00001 0.00000 -0.00002 -0.00002 1.99580 A35 1.83621 0.00000 0.00000 0.00000 0.00000 1.83621 D1 -1.02396 0.00000 0.00000 0.00011 0.00011 -1.02384 D2 1.11311 0.00000 0.00000 0.00011 0.00011 1.11322 D3 -3.13372 0.00000 0.00000 0.00009 0.00009 -3.13363 D4 1.04734 0.00000 0.00000 0.00012 0.00012 1.04746 D5 -3.09878 0.00000 0.00000 0.00012 0.00012 -3.09866 D6 -1.06242 0.00000 0.00000 0.00010 0.00010 -1.06233 D7 -3.11764 0.00000 0.00000 0.00012 0.00012 -3.11752 D8 -0.98057 0.00000 0.00000 0.00012 0.00012 -0.98045 D9 1.05578 0.00000 0.00000 0.00010 0.00010 1.05588 D10 2.66948 0.00000 0.00000 -0.00007 -0.00007 2.66941 D11 -1.57334 0.00000 0.00000 -0.00008 -0.00008 -1.57341 D12 0.72166 0.00000 0.00000 -0.00007 -0.00007 0.72159 D13 -1.43289 0.00000 0.00000 -0.00006 -0.00006 -1.43295 D14 0.60747 0.00000 0.00000 -0.00006 -0.00006 0.60741 D15 2.90247 0.00000 0.00000 -0.00006 -0.00006 2.90241 D16 0.56498 0.00000 0.00000 -0.00004 -0.00004 0.56494 D17 2.60534 0.00000 0.00000 -0.00005 -0.00005 2.60530 D18 -1.38284 0.00000 0.00000 -0.00004 -0.00004 -1.38288 D19 -2.98560 0.00000 0.00000 0.00007 0.00007 -2.98553 D20 1.16096 0.00000 0.00000 0.00004 0.00004 1.16100 D21 -0.80808 0.00000 0.00000 0.00003 0.00003 -0.80805 D22 -0.21875 0.00000 0.00000 0.00006 0.00006 -0.21870 D23 -2.30249 0.00000 0.00000 0.00006 0.00006 -2.30243 D24 1.82626 0.00000 0.00000 0.00006 0.00006 1.82632 D25 2.88190 0.00000 0.00000 -0.00046 -0.00046 2.88144 D26 0.86856 0.00000 0.00000 -0.00047 -0.00047 0.86809 D27 -1.27261 0.00000 0.00000 -0.00045 -0.00045 -1.27306 D28 -1.64759 0.00000 0.00000 -0.00044 -0.00044 -1.64803 D29 2.62226 0.00000 0.00000 -0.00046 -0.00046 2.62181 D30 0.48110 0.00000 0.00000 -0.00044 -0.00044 0.48066 D31 0.52616 0.00000 0.00000 -0.00045 -0.00045 0.52571 D32 -1.48717 0.00000 0.00000 -0.00047 -0.00047 -1.48764 D33 2.65485 0.00000 0.00000 -0.00045 -0.00045 2.65440 D34 0.86612 -0.00001 0.00000 -0.00009 -0.00009 0.86602 D35 -0.83035 -0.00001 0.00000 -0.00011 -0.00011 -0.83047 D36 -3.04953 0.00000 0.00000 -0.00010 -0.00010 -3.04963 D37 -0.23990 0.00000 0.00000 -0.00004 -0.00004 -0.23994 D38 1.03987 0.00000 0.00000 -0.00026 -0.00026 1.03960 D39 3.13262 0.00000 0.00000 -0.00024 -0.00024 3.13238 D40 -1.06056 0.00000 0.00000 -0.00024 -0.00024 -1.06080 D41 -3.13498 0.00000 0.00000 -0.00025 -0.00025 -3.13523 D42 -1.04222 0.00000 0.00000 -0.00024 -0.00024 -1.04245 D43 1.04778 0.00000 0.00000 -0.00023 -0.00023 1.04755 D44 -1.08997 0.00000 0.00000 -0.00024 -0.00024 -1.09021 D45 1.00279 0.00000 0.00000 -0.00022 -0.00022 1.00256 D46 3.09279 0.00000 0.00000 -0.00022 -0.00022 3.09257 D47 0.60664 0.00000 0.00000 0.00000 0.00000 0.60664 D48 -0.11918 -0.00001 0.00000 0.00007 0.00007 -0.11911 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-3.131418D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4221 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3131 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5074 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3624 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2986 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0896 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5259 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3991 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9758 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2328 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4497 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2727 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.186 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9862 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6376 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4217 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.3784 -DE/DX = 0.0 ! ! A9 A(1,5,16) 110.1404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.568 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8336 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.9798 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.0361 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.761 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.4243 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.0854 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.6256 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.5266 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.4098 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.943 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.8809 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.125 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6064 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0102 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.0445 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.031 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1199 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8876 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.7546 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.6865 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.2187 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1536 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.7556 -DE/DX = 0.0 ! ! A34 A(7,19,20) 114.3518 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.2071 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.6684 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 63.7764 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -179.5489 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.0082 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -177.5471 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -60.8724 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.6274 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -56.1827 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.492 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 152.9499 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -90.1456 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 41.3482 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -82.0988 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 34.8057 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 166.2994 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 32.3707 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 149.2752 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -79.2311 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.0623 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.5181 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -46.2997 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -12.5336 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -131.9232 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 104.6371 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 165.1204 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 49.7647 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -72.9151 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -94.3997 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 150.2445 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 27.5648 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 30.1469 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -85.2088 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 152.1114 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 49.6249 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -47.5758 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -174.7252 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.7453 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.5799 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.4862 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.7658 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.621 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.7147 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.0333 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.4508 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 57.4555 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.2036 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.758 -DE/DX = 0.0 ! ! 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