Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7345376/Gau-20391.inp" -scrdir="/scratch/7345376/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 20396. 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=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=24-hp-ss-avtz-17ooh-ts49.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.02332 -1.51504 -0.53305 1 -1.45703 -1.58697 -1.46696 1 -2.04354 -2.50265 -0.05896 1 -3.0513 -1.23286 -0.78105 6 -1.41037 -0.49704 0.42249 1 -2.03224 -0.40218 1.32191 6 0.03217 -0.7892 0.86694 1 0.05075 -1.78903 1.3198 1 0.31439 -0.08527 1.65573 6 1.08837 -0.74161 -0.24461 1 0.84624 -1.45004 -1.04483 6 2.50411 -0.99493 0.2687 1 2.56651 -1.98839 0.72763 1 3.22201 -0.949 -0.55628 1 2.78069 -0.24511 1.01587 8 -1.50607 0.77171 -0.28176 8 -1.05357 1.81289 0.5035 1 0.10628 1.86868 0.19749 8 1.02809 0.51944 -0.97236 8 1.22549 1.59468 -0.12603 Add virtual bond connecting atoms O17 and H18 Dist= 2.27D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5248 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5375 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4543 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5341 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0958 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5271 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4572 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3804 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2008 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1968 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6324 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0319 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.7522 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2459 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7572 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3298 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.0882 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.5595 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.6277 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1276 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.5079 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.5629 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9513 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.1552 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.5073 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.51 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.3915 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9527 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.9117 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.9291 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.1143 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.0639 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 100.697 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 110.4734 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.1124 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.3496 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.5019 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4366 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7133 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.6729 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.1615 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.9289 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 164.0464 calculate D2E/DX2 analytically ! ! A34 A(10,19,20) 111.1865 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.1235 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 176.5571 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -60.6143 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.4691 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -62.8578 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 59.9708 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.9458 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 56.342 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.1706 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -57.746 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -56.3368 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -171.7265 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,10) 65.1332 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 67.5241 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -47.8655 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -171.0058 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -175.6769 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 68.9335 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -54.2068 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 176.5042 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 59.9155 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -57.8624 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -57.7991 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 178.1174 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 53.335 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 63.4337 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -60.6497 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 174.5679 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 178.9537 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 54.8702 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -69.9122 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.4696 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -179.8585 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -59.643 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -64.0779 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 55.5939 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 175.8095 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -174.3998 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -54.728 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 65.4876 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 58.7434 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 176.2808 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -67.4108 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 91.6178 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -35.6046 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 35.0592 calculate D2E/DX2 analytically ! ! D46 D(10,19,20,18) -91.6284 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 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 -2.023315 -1.515036 -0.533050 2 1 0 -1.457030 -1.586969 -1.466962 3 1 0 -2.043537 -2.502653 -0.058956 4 1 0 -3.051296 -1.232857 -0.781045 5 6 0 -1.410373 -0.497041 0.422487 6 1 0 -2.032243 -0.402180 1.321906 7 6 0 0.032171 -0.789202 0.866943 8 1 0 0.050752 -1.789031 1.319796 9 1 0 0.314388 -0.085269 1.655731 10 6 0 1.088371 -0.741608 -0.244611 11 1 0 0.846236 -1.450040 -1.044835 12 6 0 2.504110 -0.994927 0.268698 13 1 0 2.566512 -1.988393 0.727629 14 1 0 3.222011 -0.948999 -0.556280 15 1 0 2.780689 -0.245113 1.015872 16 8 0 -1.506073 0.771713 -0.281759 17 8 0 -1.053573 1.812889 0.503503 18 1 0 0.106284 1.868679 0.197494 19 8 0 1.028092 0.519437 -0.972362 20 8 0 1.225485 1.594675 -0.126027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094552 0.000000 3 H 1.095701 1.779030 0.000000 4 H 1.094473 1.771316 1.774647 0.000000 5 C 1.524816 2.181774 2.157583 2.163918 0.000000 6 H 2.163190 3.084215 2.513741 2.480100 1.097577 7 C 2.590722 2.881191 2.846360 3.524268 1.537476 8 H 2.794614 3.174942 2.606964 3.787554 2.146925 9 H 3.507114 3.891560 3.787309 4.310761 2.159918 10 C 3.219313 2.947515 3.597860 4.203086 2.597798 11 H 2.915557 2.345629 3.229666 3.912481 2.855438 12 C 4.627190 4.365050 4.802259 5.658720 3.949015 13 H 4.783293 4.600681 4.704862 5.865722 4.258269 14 H 5.275830 4.809342 5.512456 6.283747 4.756178 15 H 5.204836 5.091493 5.433682 6.181957 4.240351 16 O 2.357946 2.640169 3.325655 2.579787 1.454255 17 O 3.618000 3.950259 4.463215 3.862322 2.338728 18 H 4.064285 4.141964 4.878119 4.532921 2.819131 19 O 3.693665 3.295058 4.404798 4.443933 2.987464 20 O 4.515603 4.372282 5.242051 5.168640 3.409383 6 7 8 9 10 6 H 0.000000 7 C 2.149089 0.000000 8 H 2.502444 1.097761 0.000000 9 H 2.391349 1.094237 1.756463 0.000000 10 C 3.508193 1.534072 2.149678 2.154328 0.000000 11 H 3.871061 2.180437 2.517775 3.072217 1.095839 12 C 4.694581 2.551608 2.784668 2.747039 1.527080 13 H 4.900794 2.807196 2.592191 3.091168 2.164399 14 H 5.606584 3.496595 3.779180 3.754104 2.166234 15 H 4.825209 2.805809 3.150969 2.552961 2.167779 16 O 2.055875 2.474301 3.397954 2.793271 3.003774 17 O 2.556190 2.842852 3.854828 2.608055 3.416585 18 H 3.315781 2.741895 3.826420 2.446973 2.823747 19 O 3.934297 2.467273 3.396794 2.789608 1.457220 20 O 4.086163 2.844795 3.862625 2.612847 2.343306 11 12 13 14 15 11 H 0.000000 12 C 2.163572 0.000000 13 H 2.528004 1.096123 0.000000 14 H 2.476698 1.094568 1.777200 0.000000 15 H 3.072535 1.094069 1.779882 1.778168 0.000000 16 O 3.324429 4.416513 5.022250 5.038947 4.592832 17 O 4.080849 4.538290 5.254045 5.199210 4.381719 18 H 3.620056 3.735623 4.605515 4.267932 3.505753 19 O 1.979183 2.451970 3.397928 2.672585 2.758479 20 O 3.202862 2.914915 3.919880 3.262133 2.665973 16 17 18 19 20 16 O 0.000000 17 O 1.380377 0.000000 18 H 2.008162 1.200842 0.000000 19 O 2.638668 2.860861 2.009663 0.000000 20 O 2.857084 2.374454 1.196810 1.382528 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 -2.023315 -1.515036 -0.533050 2 1 0 -1.457030 -1.586969 -1.466962 3 1 0 -2.043537 -2.502653 -0.058956 4 1 0 -3.051296 -1.232857 -0.781045 5 6 0 -1.410373 -0.497041 0.422487 6 1 0 -2.032243 -0.402180 1.321906 7 6 0 0.032171 -0.789202 0.866943 8 1 0 0.050752 -1.789031 1.319796 9 1 0 0.314388 -0.085269 1.655731 10 6 0 1.088371 -0.741608 -0.244611 11 1 0 0.846236 -1.450040 -1.044835 12 6 0 2.504110 -0.994927 0.268698 13 1 0 2.566512 -1.988393 0.727629 14 1 0 3.222011 -0.948999 -0.556280 15 1 0 2.780689 -0.245113 1.015872 16 8 0 -1.506073 0.771713 -0.281759 17 8 0 -1.053573 1.812889 0.503503 18 1 0 0.106284 1.868679 0.197494 19 8 0 1.028092 0.519437 -0.972362 20 8 0 1.225485 1.594675 -0.126027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1420457 1.4358350 1.0308234 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 521.9781994157 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 = 521.9655573341 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-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) = -497.844309770 A.U. after 19 cycles NFock= 19 Conv=0.93D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 0.81556968D+02 **** Warning!!: The largest beta MO coefficient is 0.80515663D+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= 1.52D-01 1.29D-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= 5.64D-03 2.07D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-04 2.50D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-06 2.51D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 5.75D-08 2.61D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-09 2.69D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-11 3.12D-07. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-13 3.66D-08. 31 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-14 1.08D-08. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.59D-15 4.49D-09. 13 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 6.08D-09. 13 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 6.51D-09. 13 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-14 7.12D-09. 8 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 5.08D-09. 6 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 5.38D-09. 6 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-14 8.87D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 6.80D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 5.08D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 5.98D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-14 6.64D-09. 1 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 4.29D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 567 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 -- -19.35106 -19.35011 -19.31386 -19.31371 -10.36533 Alpha occ. eigenvalues -- -10.36526 -10.30951 -10.29894 -10.29357 -1.26907 Alpha occ. eigenvalues -- -1.24672 -1.02277 -0.98064 -0.90304 -0.85176 Alpha occ. eigenvalues -- -0.80843 -0.72601 -0.69664 -0.64783 -0.61206 Alpha occ. eigenvalues -- -0.59890 -0.57541 -0.56603 -0.55843 -0.53795 Alpha occ. eigenvalues -- -0.50890 -0.49703 -0.48677 -0.48446 -0.48342 Alpha occ. eigenvalues -- -0.46235 -0.43831 -0.42897 -0.41045 -0.38441 Alpha occ. eigenvalues -- -0.36976 -0.33976 Alpha virt. eigenvalues -- 0.02448 0.03350 0.03475 0.04377 0.05144 Alpha virt. eigenvalues -- 0.05474 0.05754 0.06558 0.06895 0.07835 Alpha virt. eigenvalues -- 0.08044 0.09710 0.10387 0.10558 0.10928 Alpha virt. eigenvalues -- 0.11181 0.12029 0.12131 0.12366 0.13368 Alpha virt. eigenvalues -- 0.13440 0.13966 0.14281 0.14696 0.15216 Alpha virt. eigenvalues -- 0.15551 0.15631 0.15978 0.16643 0.17557 Alpha virt. eigenvalues -- 0.18041 0.18969 0.19306 0.20266 0.20632 Alpha virt. eigenvalues -- 0.21054 0.21512 0.22057 0.22501 0.22820 Alpha virt. eigenvalues -- 0.23248 0.24068 0.24420 0.24623 0.25220 Alpha virt. eigenvalues -- 0.25514 0.26620 0.27396 0.27975 0.28476 Alpha virt. eigenvalues -- 0.28691 0.28988 0.29184 0.29714 0.30627 Alpha virt. eigenvalues -- 0.30879 0.31446 0.32280 0.32680 0.33433 Alpha virt. eigenvalues -- 0.33644 0.34015 0.34969 0.35121 0.35515 Alpha virt. eigenvalues -- 0.35805 0.36628 0.36952 0.37339 0.37715 Alpha virt. eigenvalues -- 0.38431 0.38811 0.39470 0.39705 0.40035 Alpha virt. eigenvalues -- 0.40541 0.41095 0.41415 0.41803 0.42310 Alpha virt. eigenvalues -- 0.42664 0.43475 0.43701 0.44345 0.44788 Alpha virt. eigenvalues -- 0.45073 0.45752 0.46396 0.47192 0.47701 Alpha virt. eigenvalues -- 0.47897 0.48796 0.49452 0.50132 0.50412 Alpha virt. eigenvalues -- 0.50881 0.51525 0.51731 0.52072 0.52305 Alpha virt. eigenvalues -- 0.53348 0.53855 0.54018 0.55018 0.55473 Alpha virt. eigenvalues -- 0.55787 0.56456 0.57343 0.57528 0.57760 Alpha virt. eigenvalues -- 0.58217 0.59710 0.60342 0.60743 0.61037 Alpha virt. eigenvalues -- 0.61188 0.62765 0.63165 0.63356 0.64317 Alpha virt. eigenvalues -- 0.65036 0.66762 0.66853 0.67210 0.68359 Alpha virt. eigenvalues -- 0.69963 0.70827 0.71463 0.72924 0.73469 Alpha virt. eigenvalues -- 0.74419 0.74935 0.75578 0.76324 0.76804 Alpha virt. eigenvalues -- 0.77606 0.77724 0.78257 0.79833 0.80786 Alpha virt. eigenvalues -- 0.80987 0.81382 0.81905 0.82309 0.83259 Alpha virt. eigenvalues -- 0.83892 0.84075 0.84954 0.85235 0.86167 Alpha virt. eigenvalues -- 0.87404 0.88073 0.88884 0.89284 0.89881 Alpha virt. eigenvalues -- 0.90247 0.91043 0.91454 0.91752 0.92601 Alpha virt. eigenvalues -- 0.93531 0.93870 0.94883 0.95533 0.95781 Alpha virt. eigenvalues -- 0.96195 0.96899 0.97791 0.98582 0.98674 Alpha virt. eigenvalues -- 0.99804 1.00208 1.00446 1.01146 1.02194 Alpha virt. eigenvalues -- 1.03393 1.03570 1.04682 1.05196 1.05824 Alpha virt. eigenvalues -- 1.06664 1.07634 1.07895 1.08674 1.09374 Alpha virt. eigenvalues -- 1.09972 1.11201 1.11256 1.12021 1.12404 Alpha virt. eigenvalues -- 1.13250 1.13913 1.14211 1.15362 1.16406 Alpha virt. eigenvalues -- 1.16767 1.17095 1.17871 1.18245 1.19061 Alpha virt. eigenvalues -- 1.20204 1.21033 1.21541 1.22568 1.23037 Alpha virt. eigenvalues -- 1.23710 1.24124 1.24858 1.26285 1.27733 Alpha virt. eigenvalues -- 1.28959 1.29557 1.29714 1.30391 1.30690 Alpha virt. eigenvalues -- 1.32318 1.32436 1.33367 1.34144 1.35041 Alpha virt. eigenvalues -- 1.35974 1.36720 1.37457 1.37996 1.38687 Alpha virt. eigenvalues -- 1.40072 1.40188 1.42321 1.43400 1.44133 Alpha virt. eigenvalues -- 1.44593 1.45211 1.46162 1.47018 1.47906 Alpha virt. eigenvalues -- 1.48201 1.48649 1.49757 1.50331 1.51833 Alpha virt. eigenvalues -- 1.53062 1.53124 1.53983 1.54473 1.54803 Alpha virt. eigenvalues -- 1.55955 1.56358 1.56525 1.57812 1.57919 Alpha virt. eigenvalues -- 1.58597 1.59577 1.59969 1.60639 1.61303 Alpha virt. eigenvalues -- 1.62288 1.63369 1.63979 1.64877 1.65637 Alpha virt. eigenvalues -- 1.66851 1.67584 1.68389 1.69586 1.69953 Alpha virt. eigenvalues -- 1.71183 1.71378 1.71773 1.72662 1.73487 Alpha virt. eigenvalues -- 1.74720 1.75190 1.75552 1.76078 1.77100 Alpha virt. eigenvalues -- 1.78492 1.79447 1.80007 1.80276 1.81269 Alpha virt. eigenvalues -- 1.81776 1.83462 1.84027 1.84681 1.85758 Alpha virt. eigenvalues -- 1.86965 1.87801 1.89014 1.89290 1.89934 Alpha virt. eigenvalues -- 1.90796 1.91344 1.92555 1.94705 1.95789 Alpha virt. eigenvalues -- 1.96375 1.97997 1.99119 2.00020 2.00097 Alpha virt. eigenvalues -- 2.01988 2.03168 2.03527 2.04249 2.04789 Alpha virt. eigenvalues -- 2.06260 2.08519 2.08849 2.10643 2.11426 Alpha virt. eigenvalues -- 2.12355 2.13234 2.14105 2.15472 2.16030 Alpha virt. eigenvalues -- 2.17438 2.18505 2.18878 2.20760 2.22252 Alpha virt. eigenvalues -- 2.23483 2.25155 2.25422 2.26401 2.27264 Alpha virt. eigenvalues -- 2.28184 2.29039 2.30920 2.31751 2.32885 Alpha virt. eigenvalues -- 2.34342 2.35306 2.36225 2.37956 2.39877 Alpha virt. eigenvalues -- 2.40756 2.41545 2.42572 2.44774 2.45445 Alpha virt. eigenvalues -- 2.46742 2.49200 2.51779 2.51913 2.53178 Alpha virt. eigenvalues -- 2.55599 2.56109 2.57396 2.59820 2.61940 Alpha virt. eigenvalues -- 2.63044 2.64364 2.65632 2.67078 2.68567 Alpha virt. eigenvalues -- 2.72434 2.73001 2.75171 2.76086 2.77933 Alpha virt. eigenvalues -- 2.78999 2.80984 2.83419 2.85207 2.87428 Alpha virt. eigenvalues -- 2.88572 2.90725 2.93787 2.94724 2.96147 Alpha virt. eigenvalues -- 2.97754 2.99539 2.99991 3.00516 3.02133 Alpha virt. eigenvalues -- 3.05217 3.07878 3.09362 3.13005 3.14683 Alpha virt. eigenvalues -- 3.15838 3.16387 3.18874 3.20130 3.22707 Alpha virt. eigenvalues -- 3.24080 3.24377 3.28023 3.28514 3.29552 Alpha virt. eigenvalues -- 3.30687 3.33809 3.34347 3.35767 3.36472 Alpha virt. eigenvalues -- 3.37526 3.39784 3.40119 3.41524 3.42468 Alpha virt. eigenvalues -- 3.43649 3.45578 3.46398 3.47620 3.48700 Alpha virt. eigenvalues -- 3.49971 3.52168 3.52611 3.53054 3.54939 Alpha virt. eigenvalues -- 3.55840 3.57508 3.58679 3.60034 3.61125 Alpha virt. eigenvalues -- 3.62243 3.63819 3.64953 3.67236 3.68067 Alpha virt. eigenvalues -- 3.69506 3.70472 3.71965 3.73291 3.73913 Alpha virt. eigenvalues -- 3.74856 3.75643 3.77313 3.78384 3.78920 Alpha virt. eigenvalues -- 3.81831 3.82006 3.85072 3.86062 3.86641 Alpha virt. eigenvalues -- 3.87982 3.90016 3.91094 3.92871 3.93581 Alpha virt. eigenvalues -- 3.95097 3.95160 3.97828 3.99976 4.00499 Alpha virt. eigenvalues -- 4.00697 4.01118 4.03608 4.04270 4.05096 Alpha virt. eigenvalues -- 4.06331 4.07164 4.07965 4.08485 4.10132 Alpha virt. eigenvalues -- 4.11491 4.12182 4.13529 4.14912 4.15331 Alpha virt. eigenvalues -- 4.19226 4.20772 4.22751 4.24231 4.25019 Alpha virt. eigenvalues -- 4.28205 4.30195 4.31502 4.32536 4.34237 Alpha virt. eigenvalues -- 4.38018 4.38865 4.40829 4.41363 4.43069 Alpha virt. eigenvalues -- 4.43982 4.45554 4.45852 4.47137 4.48205 Alpha virt. eigenvalues -- 4.50311 4.50952 4.52245 4.54849 4.56058 Alpha virt. eigenvalues -- 4.58148 4.58367 4.59481 4.59949 4.64546 Alpha virt. eigenvalues -- 4.64996 4.65310 4.67407 4.68386 4.71018 Alpha virt. eigenvalues -- 4.72828 4.76168 4.77157 4.78236 4.79593 Alpha virt. eigenvalues -- 4.81236 4.82819 4.85838 4.87316 4.88584 Alpha virt. eigenvalues -- 4.90618 4.91835 4.93845 4.95973 4.97526 Alpha virt. eigenvalues -- 4.98434 4.98960 4.99619 5.01274 5.03472 Alpha virt. eigenvalues -- 5.03898 5.06431 5.06708 5.08539 5.10600 Alpha virt. eigenvalues -- 5.12331 5.14088 5.16318 5.17404 5.18061 Alpha virt. eigenvalues -- 5.20524 5.21834 5.22315 5.24558 5.25728 Alpha virt. eigenvalues -- 5.28035 5.29068 5.30534 5.32950 5.33930 Alpha virt. eigenvalues -- 5.35855 5.38178 5.42661 5.45647 5.46735 Alpha virt. eigenvalues -- 5.51398 5.52665 5.53868 5.55583 5.57750 Alpha virt. eigenvalues -- 5.59938 5.62970 5.64053 5.65656 5.69644 Alpha virt. eigenvalues -- 5.71870 5.79327 5.81866 5.83454 5.86351 Alpha virt. eigenvalues -- 5.87418 5.89019 5.92980 5.94105 5.95935 Alpha virt. eigenvalues -- 5.97457 6.00500 6.02455 6.08905 6.17273 Alpha virt. eigenvalues -- 6.19218 6.27586 6.29141 6.31714 6.37047 Alpha virt. eigenvalues -- 6.37911 6.41605 6.42462 6.46155 6.47629 Alpha virt. eigenvalues -- 6.50534 6.53388 6.54386 6.55919 6.56883 Alpha virt. eigenvalues -- 6.59401 6.62275 6.64816 6.66487 6.69520 Alpha virt. eigenvalues -- 6.73605 6.74144 6.76003 6.77483 6.84507 Alpha virt. eigenvalues -- 6.91075 6.92776 6.95652 6.99118 6.99735 Alpha virt. eigenvalues -- 7.01917 7.02193 7.05053 7.07269 7.09036 Alpha virt. eigenvalues -- 7.10179 7.13200 7.13592 7.13786 7.19897 Alpha virt. eigenvalues -- 7.22296 7.34439 7.38057 7.39840 7.42772 Alpha virt. eigenvalues -- 7.46804 7.50825 7.66409 7.75361 7.77570 Alpha virt. eigenvalues -- 7.89523 7.96228 8.11144 8.34233 8.46197 Alpha virt. eigenvalues -- 8.64299 14.11586 14.52217 14.94451 15.25212 Alpha virt. eigenvalues -- 17.10982 17.33980 17.45357 18.04310 18.96881 Beta occ. eigenvalues -- -19.34521 -19.34434 -19.30542 -19.30533 -10.36552 Beta occ. eigenvalues -- -10.36546 -10.30928 -10.29896 -10.29335 -1.25322 Beta occ. eigenvalues -- -1.23057 -1.00741 -0.96266 -0.89714 -0.84627 Beta occ. eigenvalues -- -0.80765 -0.72201 -0.69085 -0.62835 -0.60897 Beta occ. eigenvalues -- -0.59011 -0.56824 -0.55496 -0.54921 -0.51763 Beta occ. eigenvalues -- -0.50217 -0.49235 -0.48327 -0.47896 -0.47327 Beta occ. eigenvalues -- -0.45622 -0.43495 -0.40724 -0.37588 -0.35932 Beta occ. eigenvalues -- -0.35275 Beta virt. eigenvalues -- -0.08561 0.02453 0.03384 0.03480 0.04405 Beta virt. eigenvalues -- 0.05180 0.05481 0.05775 0.06600 0.06885 Beta virt. eigenvalues -- 0.07871 0.08068 0.09870 0.10480 0.10573 Beta virt. eigenvalues -- 0.11046 0.11204 0.12134 0.12251 0.12435 Beta virt. eigenvalues -- 0.13515 0.13647 0.14046 0.14467 0.14768 Beta virt. eigenvalues -- 0.15481 0.15608 0.15682 0.16075 0.16724 Beta virt. eigenvalues -- 0.17639 0.18165 0.19107 0.19417 0.20471 Beta virt. eigenvalues -- 0.20705 0.21163 0.21626 0.22132 0.22618 Beta virt. eigenvalues -- 0.22983 0.23257 0.24140 0.24495 0.24663 Beta virt. eigenvalues -- 0.25270 0.25623 0.26669 0.27458 0.28041 Beta virt. eigenvalues -- 0.28537 0.28764 0.29028 0.29236 0.29765 Beta virt. eigenvalues -- 0.30676 0.30917 0.31520 0.32339 0.32723 Beta virt. eigenvalues -- 0.33453 0.33682 0.34061 0.35082 0.35188 Beta virt. eigenvalues -- 0.35653 0.35844 0.36824 0.37101 0.37443 Beta virt. eigenvalues -- 0.37737 0.38504 0.38870 0.39576 0.39776 Beta virt. eigenvalues -- 0.40210 0.40677 0.41172 0.41468 0.41892 Beta virt. eigenvalues -- 0.42338 0.42753 0.43569 0.43827 0.44389 Beta virt. eigenvalues -- 0.44829 0.45125 0.45826 0.46462 0.47298 Beta virt. eigenvalues -- 0.47786 0.47955 0.48841 0.49502 0.50285 Beta virt. eigenvalues -- 0.50513 0.51024 0.51569 0.51954 0.52122 Beta virt. eigenvalues -- 0.52380 0.53458 0.53882 0.54068 0.55095 Beta virt. eigenvalues -- 0.55515 0.55836 0.56513 0.57447 0.57629 Beta virt. eigenvalues -- 0.57809 0.58296 0.59749 0.60401 0.60794 Beta virt. eigenvalues -- 0.61113 0.61221 0.62823 0.63390 0.63471 Beta virt. eigenvalues -- 0.64350 0.65104 0.66804 0.66967 0.67326 Beta virt. eigenvalues -- 0.68420 0.70011 0.70860 0.71507 0.72976 Beta virt. eigenvalues -- 0.73544 0.74435 0.74987 0.75640 0.76423 Beta virt. eigenvalues -- 0.76854 0.77677 0.77802 0.78316 0.79861 Beta virt. eigenvalues -- 0.80830 0.81026 0.81404 0.81940 0.82351 Beta virt. eigenvalues -- 0.83314 0.83920 0.84142 0.84979 0.85279 Beta virt. eigenvalues -- 0.86217 0.87456 0.88132 0.88982 0.89360 Beta virt. eigenvalues -- 0.89940 0.90334 0.91092 0.91569 0.91893 Beta virt. eigenvalues -- 0.92664 0.93621 0.93923 0.94968 0.95596 Beta virt. eigenvalues -- 0.95854 0.96233 0.97137 0.97836 0.98705 Beta virt. eigenvalues -- 0.98755 0.99859 1.00405 1.00482 1.01196 Beta virt. eigenvalues -- 1.02292 1.03455 1.03719 1.04778 1.05389 Beta virt. eigenvalues -- 1.05876 1.06773 1.07690 1.07981 1.08723 Beta virt. eigenvalues -- 1.09425 1.10066 1.11229 1.11332 1.12093 Beta virt. eigenvalues -- 1.12453 1.13297 1.13940 1.14303 1.15430 Beta virt. eigenvalues -- 1.16438 1.16831 1.17178 1.17942 1.18325 Beta virt. eigenvalues -- 1.19087 1.20305 1.21082 1.21629 1.22606 Beta virt. eigenvalues -- 1.23155 1.23766 1.24198 1.24904 1.26382 Beta virt. eigenvalues -- 1.27844 1.29019 1.29651 1.29790 1.30528 Beta virt. eigenvalues -- 1.30746 1.32347 1.32552 1.33452 1.34228 Beta virt. eigenvalues -- 1.35141 1.36033 1.36763 1.37502 1.38093 Beta virt. eigenvalues -- 1.38755 1.40157 1.40241 1.42385 1.43559 Beta virt. eigenvalues -- 1.44206 1.44661 1.45295 1.46252 1.47080 Beta virt. eigenvalues -- 1.47997 1.48314 1.48739 1.49806 1.50388 Beta virt. eigenvalues -- 1.51938 1.53155 1.53210 1.54193 1.54512 Beta virt. eigenvalues -- 1.54919 1.56011 1.56391 1.56584 1.57847 Beta virt. eigenvalues -- 1.57961 1.58739 1.59647 1.60048 1.60704 Beta virt. eigenvalues -- 1.61344 1.62343 1.63434 1.64020 1.65012 Beta virt. eigenvalues -- 1.65681 1.66929 1.67644 1.68448 1.69658 Beta virt. eigenvalues -- 1.70077 1.71261 1.71464 1.71860 1.72760 Beta virt. eigenvalues -- 1.73615 1.74790 1.75309 1.75654 1.76184 Beta virt. eigenvalues -- 1.77155 1.78634 1.79548 1.80310 1.80513 Beta virt. eigenvalues -- 1.81372 1.81978 1.83657 1.84103 1.84759 Beta virt. eigenvalues -- 1.86037 1.87091 1.87914 1.89109 1.89458 Beta virt. eigenvalues -- 1.90018 1.90916 1.91485 1.92630 1.94812 Beta virt. eigenvalues -- 1.95898 1.96485 1.98134 1.99213 2.00142 Beta virt. eigenvalues -- 2.00199 2.02090 2.03309 2.03615 2.04383 Beta virt. eigenvalues -- 2.05024 2.06324 2.08695 2.08949 2.10786 Beta virt. eigenvalues -- 2.11605 2.12440 2.13396 2.14263 2.15690 Beta virt. eigenvalues -- 2.16183 2.17616 2.18697 2.19028 2.20943 Beta virt. eigenvalues -- 2.22422 2.23604 2.25336 2.25590 2.26695 Beta virt. eigenvalues -- 2.27479 2.28405 2.29422 2.31232 2.31983 Beta virt. eigenvalues -- 2.33177 2.34684 2.35485 2.36448 2.38220 Beta virt. eigenvalues -- 2.40119 2.41004 2.41995 2.42878 2.45052 Beta virt. eigenvalues -- 2.45671 2.47077 2.49678 2.52119 2.52307 Beta virt. eigenvalues -- 2.53423 2.55805 2.56504 2.57668 2.60151 Beta virt. eigenvalues -- 2.62276 2.63375 2.64577 2.65981 2.67358 Beta virt. eigenvalues -- 2.68954 2.72725 2.73557 2.75487 2.76468 Beta virt. eigenvalues -- 2.78268 2.79272 2.81422 2.83664 2.85601 Beta virt. eigenvalues -- 2.87727 2.88947 2.91031 2.94147 2.95093 Beta virt. eigenvalues -- 2.96677 2.98077 2.99849 3.00338 3.00783 Beta virt. eigenvalues -- 3.02389 3.05494 3.08211 3.09676 3.13161 Beta virt. eigenvalues -- 3.15059 3.16452 3.16765 3.19096 3.20275 Beta virt. eigenvalues -- 3.22887 3.24275 3.24682 3.28221 3.28690 Beta virt. eigenvalues -- 3.29742 3.31032 3.34062 3.34537 3.35948 Beta virt. eigenvalues -- 3.36643 3.37812 3.39994 3.40273 3.41682 Beta virt. eigenvalues -- 3.42707 3.43762 3.45712 3.46469 3.47869 Beta virt. eigenvalues -- 3.48757 3.50122 3.52280 3.52725 3.53140 Beta virt. eigenvalues -- 3.55019 3.55915 3.57657 3.58822 3.60128 Beta virt. eigenvalues -- 3.61187 3.62349 3.63884 3.65075 3.67335 Beta virt. eigenvalues -- 3.68127 3.69572 3.70608 3.72025 3.73347 Beta virt. eigenvalues -- 3.73970 3.74935 3.75730 3.77375 3.78433 Beta virt. eigenvalues -- 3.78987 3.81869 3.82071 3.85126 3.86117 Beta virt. eigenvalues -- 3.86712 3.88025 3.90080 3.91132 3.93011 Beta virt. eigenvalues -- 3.93721 3.95151 3.95207 3.97877 4.00046 Beta virt. eigenvalues -- 4.00556 4.00782 4.01036 4.03644 4.04327 Beta virt. eigenvalues -- 4.05143 4.06170 4.07236 4.08017 4.08570 Beta virt. eigenvalues -- 4.10163 4.11560 4.12277 4.13576 4.15007 Beta virt. eigenvalues -- 4.15386 4.19270 4.20867 4.22753 4.24290 Beta virt. eigenvalues -- 4.25074 4.28225 4.30188 4.31819 4.32689 Beta virt. eigenvalues -- 4.34314 4.38265 4.39297 4.40798 4.41461 Beta virt. eigenvalues -- 4.43179 4.44078 4.45605 4.45749 4.47350 Beta virt. eigenvalues -- 4.48713 4.50325 4.51064 4.52355 4.54861 Beta virt. eigenvalues -- 4.56175 4.58180 4.58523 4.59744 4.60089 Beta virt. eigenvalues -- 4.64726 4.65241 4.65396 4.67578 4.68494 Beta virt. eigenvalues -- 4.71171 4.73218 4.76457 4.77371 4.78593 Beta virt. eigenvalues -- 4.79772 4.81328 4.83115 4.85917 4.87391 Beta virt. eigenvalues -- 4.88724 4.90820 4.91927 4.94034 4.96081 Beta virt. eigenvalues -- 4.97635 4.98630 4.99019 4.99709 5.01402 Beta virt. eigenvalues -- 5.03672 5.04057 5.06488 5.06837 5.08746 Beta virt. eigenvalues -- 5.10720 5.12469 5.14183 5.16411 5.17504 Beta virt. eigenvalues -- 5.18109 5.20612 5.21896 5.22515 5.24625 Beta virt. eigenvalues -- 5.25992 5.28111 5.29200 5.30612 5.33183 Beta virt. eigenvalues -- 5.33991 5.35907 5.38243 5.42738 5.45691 Beta virt. eigenvalues -- 5.46800 5.51450 5.52711 5.53904 5.55667 Beta virt. eigenvalues -- 5.57897 5.60069 5.63179 5.64193 5.66169 Beta virt. eigenvalues -- 5.70464 5.73196 5.79422 5.81901 5.83555 Beta virt. eigenvalues -- 5.86566 5.87554 5.89072 5.93258 5.94217 Beta virt. eigenvalues -- 5.96173 5.97724 6.00874 6.02700 6.09291 Beta virt. eigenvalues -- 6.18223 6.20219 6.28351 6.29817 6.32225 Beta virt. eigenvalues -- 6.37664 6.38797 6.41988 6.43214 6.46556 Beta virt. eigenvalues -- 6.49087 6.51378 6.53630 6.55540 6.56361 Beta virt. eigenvalues -- 6.57265 6.60228 6.63295 6.65829 6.67802 Beta virt. eigenvalues -- 6.70422 6.74383 6.75082 6.76576 6.79070 Beta virt. eigenvalues -- 6.85936 6.92847 6.93954 6.97584 7.00223 Beta virt. eigenvalues -- 7.01215 7.03215 7.03666 7.06268 7.08704 Beta virt. eigenvalues -- 7.10640 7.12056 7.14458 7.14725 7.15439 Beta virt. eigenvalues -- 7.21834 7.24240 7.35985 7.40067 7.41343 Beta virt. eigenvalues -- 7.44573 7.48647 7.52722 7.68489 7.76182 Beta virt. eigenvalues -- 7.78300 7.91411 7.97607 8.12971 8.34834 Beta virt. eigenvalues -- 8.46809 8.66165 14.12736 14.53236 14.95321 Beta virt. eigenvalues -- 15.26024 17.10989 17.34014 17.45350 18.04329 Beta virt. eigenvalues -- 18.96913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.030332 0.366378 0.398303 0.445986 -0.187761 -0.123066 2 H 0.366378 0.417582 -0.013381 -0.013531 -0.023031 -0.000747 3 H 0.398303 -0.013381 0.361649 0.005852 -0.021767 -0.002318 4 H 0.445986 -0.013531 0.005852 0.374831 -0.036796 -0.035705 5 C -0.187761 -0.023031 -0.021767 -0.036796 5.763266 0.437269 6 H -0.123066 -0.000747 -0.002318 -0.035705 0.437269 0.655506 7 C 0.084402 -0.033851 0.023724 0.009123 -0.117794 -0.113036 8 H 0.012340 0.007216 -0.014934 0.004404 -0.108721 -0.039802 9 H 0.029682 0.000283 0.007349 0.001975 -0.138290 -0.053758 10 C -0.061543 -0.008485 -0.004538 0.006041 0.142337 -0.012208 11 H -0.001766 -0.014217 -0.005450 0.000532 0.014317 0.001384 12 C -0.008447 0.000728 0.001637 -0.002373 -0.000991 0.007281 13 H 0.000640 0.000285 0.000598 -0.000249 0.000311 0.000604 14 H -0.000211 -0.000061 0.000156 -0.000106 -0.002220 0.000130 15 H -0.002610 -0.000541 -0.000589 -0.000073 0.011922 0.000694 16 O 0.064658 0.018231 -0.005256 0.019219 -0.060890 -0.122738 17 O -0.001351 -0.003919 0.001042 -0.002348 -0.017799 0.019735 18 H 0.003371 0.000991 -0.000233 -0.000564 -0.008476 0.009538 19 O 0.016755 0.007385 0.001413 -0.000160 -0.013978 0.007494 20 O -0.002955 -0.001398 0.000471 -0.000091 0.017703 0.007213 7 8 9 10 11 12 1 C 0.084402 0.012340 0.029682 -0.061543 -0.001766 -0.008447 2 H -0.033851 0.007216 0.000283 -0.008485 -0.014217 0.000728 3 H 0.023724 -0.014934 0.007349 -0.004538 -0.005450 0.001637 4 H 0.009123 0.004404 0.001975 0.006041 0.000532 -0.002373 5 C -0.117794 -0.108721 -0.138290 0.142337 0.014317 -0.000991 6 H -0.113036 -0.039802 -0.053758 -0.012208 0.001384 0.007281 7 C 5.925693 0.159036 0.485526 -0.028015 -0.087763 0.112126 8 H 0.159036 0.737996 -0.172896 -0.080372 0.017057 0.003262 9 H 0.485526 -0.172896 0.798170 0.043224 0.009941 -0.082302 10 C -0.028015 -0.080372 0.043224 5.857197 0.290569 -0.387115 11 H -0.087763 0.017057 0.009941 0.290569 0.548257 -0.135764 12 C 0.112126 0.003262 -0.082302 -0.387115 -0.135764 6.356682 13 H 0.009021 -0.016180 0.007412 0.000642 0.001231 0.392344 14 H -0.000936 0.003378 -0.002922 -0.032333 -0.018341 0.448569 15 H -0.024249 0.014079 -0.042708 -0.046283 -0.000728 0.416655 16 O 0.016128 0.007293 0.001782 0.034499 -0.010842 0.002039 17 O -0.042734 0.023590 -0.047383 -0.004467 0.000334 0.000965 18 H 0.005878 0.008900 -0.016998 -0.002395 0.001900 0.007071 19 O 0.015125 -0.018321 0.009216 -0.272998 0.049560 0.046067 20 O -0.028313 0.013901 -0.027573 -0.076460 -0.013532 0.020928 13 14 15 16 17 18 1 C 0.000640 -0.000211 -0.002610 0.064658 -0.001351 0.003371 2 H 0.000285 -0.000061 -0.000541 0.018231 -0.003919 0.000991 3 H 0.000598 0.000156 -0.000589 -0.005256 0.001042 -0.000233 4 H -0.000249 -0.000106 -0.000073 0.019219 -0.002348 -0.000564 5 C 0.000311 -0.002220 0.011922 -0.060890 -0.017799 -0.008476 6 H 0.000604 0.000130 0.000694 -0.122738 0.019735 0.009538 7 C 0.009021 -0.000936 -0.024249 0.016128 -0.042734 0.005878 8 H -0.016180 0.003378 0.014079 0.007293 0.023590 0.008900 9 H 0.007412 -0.002922 -0.042708 0.001782 -0.047383 -0.016998 10 C 0.000642 -0.032333 -0.046283 0.034499 -0.004467 -0.002395 11 H 0.001231 -0.018341 -0.000728 -0.010842 0.000334 0.001900 12 C 0.392344 0.448569 0.416655 0.002039 0.000965 0.007071 13 H 0.350142 -0.001783 -0.006030 -0.000193 -0.000295 -0.000874 14 H -0.001783 0.378568 -0.003089 0.000768 -0.000072 0.000631 15 H -0.006030 -0.003089 0.386883 0.000831 0.000384 0.001195 16 O -0.000193 0.000768 0.000831 8.583142 -0.249009 0.012543 17 O -0.000295 -0.000072 0.000384 -0.249009 8.896426 0.057394 18 H -0.000874 0.000631 0.001195 0.012543 0.057394 0.486730 19 O -0.003872 -0.014778 0.012311 -0.018108 0.036747 0.027440 20 O -0.001234 0.007971 0.014720 0.028004 -0.207623 0.065559 19 20 1 C 0.016755 -0.002955 2 H 0.007385 -0.001398 3 H 0.001413 0.000471 4 H -0.000160 -0.000091 5 C -0.013978 0.017703 6 H 0.007494 0.007213 7 C 0.015125 -0.028313 8 H -0.018321 0.013901 9 H 0.009216 -0.027573 10 C -0.272998 -0.076460 11 H 0.049560 -0.013532 12 C 0.046067 0.020928 13 H -0.003872 -0.001234 14 H -0.014778 0.007971 15 H 0.012311 0.014720 16 O -0.018108 0.028004 17 O 0.036747 -0.207623 18 H 0.027440 0.065559 19 O 8.731084 -0.248646 20 O -0.248646 8.877464 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003190 0.001214 -0.001852 -0.001084 -0.009367 0.003543 2 H 0.001214 0.000912 -0.000396 -0.001042 -0.003690 0.000791 3 H -0.001852 -0.000396 0.000348 0.000470 0.002773 0.000036 4 H -0.001084 -0.001042 0.000470 0.000498 0.002933 -0.000646 5 C -0.009367 -0.003690 0.002773 0.002933 0.013069 -0.000682 6 H 0.003543 0.000791 0.000036 -0.000646 -0.000682 0.004754 7 C 0.000080 0.001789 -0.002276 -0.000340 -0.000610 0.002653 8 H 0.000008 -0.000897 0.000788 0.000307 0.002540 -0.002911 9 H -0.000181 0.000552 -0.000510 -0.000187 -0.003040 0.002901 10 C -0.002179 -0.001050 0.000894 0.000236 0.001906 -0.002433 11 H 0.001320 0.000862 -0.000296 0.000026 -0.003696 0.000075 12 C 0.000539 0.000172 0.000308 0.000016 -0.000391 -0.000261 13 H 0.000078 0.000021 -0.000035 -0.000008 -0.000078 0.000077 14 H -0.000141 -0.000077 0.000016 0.000005 0.000657 0.000004 15 H -0.000087 -0.000045 0.000059 0.000011 0.000207 -0.000128 16 O 0.002654 -0.000288 -0.000040 -0.001479 -0.016876 -0.004431 17 O 0.001758 0.000482 -0.000258 0.000350 0.010288 0.003317 18 H -0.001135 -0.000194 0.000111 -0.000037 0.002214 -0.001951 19 O 0.002399 0.000850 -0.000634 -0.000337 -0.005068 0.002024 20 O -0.001377 -0.000541 0.000103 0.000186 0.002750 -0.001099 7 8 9 10 11 12 1 C 0.000080 0.000008 -0.000181 -0.002179 0.001320 0.000539 2 H 0.001789 -0.000897 0.000552 -0.001050 0.000862 0.000172 3 H -0.002276 0.000788 -0.000510 0.000894 -0.000296 0.000308 4 H -0.000340 0.000307 -0.000187 0.000236 0.000026 0.000016 5 C -0.000610 0.002540 -0.003040 0.001906 -0.003696 -0.000391 6 H 0.002653 -0.002911 0.002901 -0.002433 0.000075 -0.000261 7 C 0.001281 -0.001297 0.003294 0.004116 0.002455 0.005253 8 H -0.001297 -0.005921 0.004519 0.005907 -0.000226 -0.003257 9 H 0.003294 0.004519 -0.005159 -0.007119 0.001583 0.002739 10 C 0.004116 0.005907 -0.007119 -0.011580 -0.006615 0.008024 11 H 0.002455 -0.000226 0.001583 -0.006615 0.010515 -0.005699 12 C 0.005253 -0.003257 0.002739 0.008024 -0.005699 0.006275 13 H -0.000725 0.000456 -0.000202 -0.000994 0.001354 0.001435 14 H -0.000660 -0.000075 -0.000516 -0.005232 -0.002892 0.004257 15 H 0.000421 -0.000528 0.000072 0.002727 -0.001117 -0.002251 16 O 0.003314 0.000234 0.000252 0.003213 -0.002813 0.001073 17 O -0.005622 0.000132 0.002102 -0.002163 0.002874 -0.001521 18 H 0.000522 -0.001273 0.004430 -0.000783 -0.000414 -0.000796 19 O -0.003569 -0.000345 0.002454 -0.010415 0.005204 -0.006574 20 O -0.000766 0.000677 -0.004252 0.018028 0.001004 -0.002545 13 14 15 16 17 18 1 C 0.000078 -0.000141 -0.000087 0.002654 0.001758 -0.001135 2 H 0.000021 -0.000077 -0.000045 -0.000288 0.000482 -0.000194 3 H -0.000035 0.000016 0.000059 -0.000040 -0.000258 0.000111 4 H -0.000008 0.000005 0.000011 -0.001479 0.000350 -0.000037 5 C -0.000078 0.000657 0.000207 -0.016876 0.010288 0.002214 6 H 0.000077 0.000004 -0.000128 -0.004431 0.003317 -0.001951 7 C -0.000725 -0.000660 0.000421 0.003314 -0.005622 0.000522 8 H 0.000456 -0.000075 -0.000528 0.000234 0.000132 -0.001273 9 H -0.000202 -0.000516 0.000072 0.000252 0.002102 0.004430 10 C -0.000994 -0.005232 0.002727 0.003213 -0.002163 -0.000783 11 H 0.001354 -0.002892 -0.001117 -0.002813 0.002874 -0.000414 12 C 0.001435 0.004257 -0.002251 0.001073 -0.001521 -0.000796 13 H -0.000570 -0.001376 0.000119 -0.000177 0.000146 0.000067 14 H -0.001376 0.004440 0.001292 0.000301 -0.000464 -0.000058 15 H 0.000119 0.001292 0.000276 0.000274 -0.000528 -0.000358 16 O -0.000177 0.000301 0.000274 0.297565 -0.075175 -0.003616 17 O 0.000146 -0.000464 -0.000528 -0.075175 0.424454 0.026138 18 H 0.000067 -0.000058 -0.000358 -0.003616 0.026138 -0.126759 19 O -0.000579 0.004575 0.000162 -0.027598 0.021213 -0.005004 20 O 0.000757 -0.003151 -0.001540 0.019576 -0.069251 0.030228 19 20 1 C 0.002399 -0.001377 2 H 0.000850 -0.000541 3 H -0.000634 0.000103 4 H -0.000337 0.000186 5 C -0.005068 0.002750 6 H 0.002024 -0.001099 7 C -0.003569 -0.000766 8 H -0.000345 0.000677 9 H 0.002454 -0.004252 10 C -0.010415 0.018028 11 H 0.005204 0.001004 12 C -0.006574 -0.002545 13 H -0.000579 0.000757 14 H 0.004575 -0.003151 15 H 0.000162 -0.001540 16 O -0.027598 0.019576 17 O 0.021213 -0.069251 18 H -0.005004 0.030228 19 O 0.290322 -0.075761 20 O -0.075761 0.421935 Mulliken charges and spin densities: 1 2 1 C -1.063136 -0.000621 2 H 0.294081 -0.000575 3 H 0.266272 -0.000389 4 H 0.224032 -0.000120 5 C 0.351390 -0.004161 6 H 0.356529 0.005634 7 C -0.369091 0.009313 8 H 0.438772 -0.001161 9 H 0.190269 0.003733 10 C 0.642703 -0.005514 11 H 0.353319 0.003505 12 C -1.199362 0.006796 13 H 0.267478 -0.000232 14 H 0.236682 0.000906 15 H 0.267227 -0.000963 16 O -0.322098 0.195961 17 O -0.459620 0.338271 18 H 0.340398 -0.078669 19 O -0.369735 0.193320 20 O -0.446109 0.334963 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.278752 -0.001703 5 C 0.707918 0.001473 7 C 0.259950 0.011886 10 C 0.996022 -0.002009 12 C -0.427975 0.006508 16 O -0.322098 0.195961 17 O -0.459620 0.338271 19 O -0.369735 0.193320 20 O -0.105711 0.256294 APT charges: 1 1 C -2.327741 2 H 0.383091 3 H 0.718599 4 H 0.818714 5 C 0.035379 6 H 0.789841 7 C -1.086007 8 H 0.673831 9 H 0.442866 10 C 0.394149 11 H 0.521135 12 C -2.462777 13 H 0.726667 14 H 0.755427 15 H 0.549644 16 O -0.148594 17 O -0.577214 18 H 0.521290 19 O -0.193951 20 O -0.534349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407337 5 C 0.825220 7 C 0.030690 10 C 0.915284 12 C -0.431039 16 O -0.148594 17 O -0.577214 19 O -0.193951 20 O -0.013058 Electronic spatial extent (au): = 1230.9694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -4.5411 Z= 1.1838 Tot= 4.6929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5175 YY= -56.3311 ZZ= -54.9347 XY= 0.9327 XZ= 0.2962 YZ= 0.8578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4102 YY= -1.4033 ZZ= -0.0069 XY= 0.9327 XZ= 0.2962 YZ= 0.8578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9168 YYY= 6.0533 ZZZ= -1.8532 XYY= 1.2371 XXY= -6.8534 XXZ= 0.1038 XZZ= -0.9523 YZZ= 2.0534 YYZ= 0.2454 XYZ= 2.3748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.5199 YYYY= -519.9976 ZZZZ= -189.5262 XXXY= 1.0180 XXXZ= -8.4578 YYYX= 2.9985 YYYZ= -2.9379 ZZZX= -4.8452 ZZZY= 3.1858 XXYY= -240.5916 XXZZ= -172.0466 YYZZ= -117.2425 XXYZ= 2.5084 YYXZ= 2.3314 ZZXY= 0.0733 N-N= 5.219655573341D+02 E-N=-2.210532075883D+03 KE= 4.946488795648D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.652 0.493 101.238 -6.468 7.642 88.483 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00080 -0.90341 -0.32236 -0.30134 2 H(1) -0.00008 -0.37783 -0.13482 -0.12603 3 H(1) -0.00026 -1.15445 -0.41194 -0.38508 4 H(1) -0.00008 -0.33741 -0.12040 -0.11255 5 C(13) -0.00700 -7.86837 -2.80763 -2.62461 6 H(1) 0.00509 22.75486 8.11950 7.59020 7 C(13) -0.00407 -4.57509 -1.63251 -1.52609 8 H(1) -0.00065 -2.88802 -1.03052 -0.96334 9 H(1) -0.00031 -1.36878 -0.48841 -0.45658 10 C(13) -0.00711 -7.99529 -2.85292 -2.66694 11 H(1) -0.00019 -0.86777 -0.30964 -0.28946 12 C(13) 0.00610 6.86307 2.44891 2.28927 13 H(1) -0.00030 -1.34618 -0.48035 -0.44904 14 H(1) -0.00023 -1.00853 -0.35987 -0.33641 15 H(1) -0.00018 -0.81799 -0.29188 -0.27285 16 O(17) 0.02892 -17.53257 -6.25606 -5.84823 17 O(17) -0.01039 6.29733 2.24705 2.10056 18 H(1) -0.02614 -116.83008 -41.68788 -38.97032 19 O(17) 0.02962 -17.95826 -6.40795 -5.99023 20 O(17) -0.01123 6.80572 2.42845 2.27014 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001331 0.004813 -0.003482 2 Atom -0.001518 0.003524 -0.002006 3 Atom -0.000882 0.002789 -0.001907 4 Atom 0.000454 0.002078 -0.002532 5 Atom -0.001370 0.006969 -0.005600 6 Atom -0.003451 0.003113 0.000339 7 Atom 0.023461 -0.008329 -0.015132 8 Atom -0.001930 0.003952 -0.002021 9 Atom -0.002295 -0.000441 0.002736 10 Atom -0.000203 0.005744 -0.005541 11 Atom -0.003784 0.009459 -0.005675 12 Atom 0.011221 -0.005927 -0.005294 13 Atom -0.000735 0.002447 -0.001712 14 Atom 0.002902 0.000042 -0.002945 15 Atom 0.000647 0.000203 -0.000850 16 Atom 0.816329 -0.503471 -0.312859 17 Atom 1.192543 -0.719447 -0.473096 18 Atom 0.152505 -0.079475 -0.073030 19 Atom 1.008436 -0.508631 -0.499804 20 Atom 1.461050 -0.767699 -0.693351 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002766 0.000207 0.001031 2 Atom 0.002002 0.000723 0.003382 3 Atom 0.001633 -0.000139 0.000086 4 Atom 0.004031 0.001061 0.001645 5 Atom 0.000634 -0.001027 -0.005450 6 Atom 0.004553 -0.003341 -0.006096 7 Atom -0.005616 -0.012267 -0.005120 8 Atom -0.000641 -0.000429 -0.004110 9 Atom -0.001267 0.001085 -0.005358 10 Atom -0.002726 -0.001847 -0.005218 11 Atom -0.000407 -0.000801 0.001997 12 Atom -0.006338 0.013039 -0.003501 13 Atom -0.002197 0.001113 -0.002119 14 Atom -0.004575 -0.000484 -0.000157 15 Atom -0.004124 0.004222 -0.002438 16 Atom -0.162778 -0.563536 0.039503 17 Atom -0.334007 -0.756347 0.118327 18 Atom -0.021129 -0.066989 0.012360 19 Atom -0.105696 -0.244207 -0.010353 20 Atom -0.047851 -0.380950 -0.000944 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.486 -0.173 -0.162 0.0935 -0.1510 0.9841 1 C(13) Bbb -0.0024 -0.318 -0.113 -0.106 0.9305 -0.3383 -0.1403 Bcc 0.0060 0.804 0.287 0.268 0.3541 0.9289 0.1088 Baa -0.0036 -1.940 -0.692 -0.647 0.1264 -0.4523 0.8828 2 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.9516 -0.1961 -0.2367 Bcc 0.0057 3.066 1.094 1.023 0.2801 0.8700 0.4057 Baa -0.0020 -1.048 -0.374 -0.349 0.3061 -0.1223 0.9441 3 H(1) Bbb -0.0014 -0.772 -0.276 -0.258 0.8832 -0.3338 -0.3296 Bcc 0.0034 1.820 0.649 0.607 0.3554 0.9347 0.0058 Baa -0.0031 -1.676 -0.598 -0.559 0.3420 -0.5124 0.7877 4 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.7127 -0.4049 -0.5728 Bcc 0.0058 3.111 1.110 1.038 0.6125 0.7573 0.2267 Baa -0.0077 -1.036 -0.370 -0.346 0.1168 0.3410 0.9328 5 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 0.9890 -0.1260 -0.0777 Bcc 0.0091 1.220 0.435 0.407 0.0910 0.9316 -0.3520 Baa -0.0058 -3.096 -1.105 -1.033 0.9130 -0.3943 0.1052 6 H(1) Bbb -0.0045 -2.396 -0.855 -0.799 0.1492 0.5626 0.8132 Bcc 0.0103 5.492 1.960 1.832 0.3798 0.7267 -0.5724 Baa -0.0219 -2.936 -1.048 -0.979 0.2849 0.4399 0.8517 7 C(13) Bbb -0.0056 -0.752 -0.268 -0.251 -0.0193 0.8910 -0.4537 Bcc 0.0275 3.688 1.316 1.230 0.9584 -0.1128 -0.2623 Baa -0.0043 -2.298 -0.820 -0.767 0.2739 0.4455 0.8524 8 H(1) Bbb -0.0018 -0.937 -0.334 -0.313 0.9606 -0.0831 -0.2652 Bcc 0.0061 3.235 1.154 1.079 -0.0473 0.8914 -0.4507 Baa -0.0045 -2.406 -0.858 -0.803 0.1818 0.8034 0.5670 9 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.9681 -0.0453 -0.2464 Bcc 0.0070 3.746 1.337 1.250 0.1723 -0.5937 0.7860 Baa -0.0085 -1.140 -0.407 -0.380 0.3182 0.3793 0.8688 10 C(13) Bbb 0.0003 0.036 0.013 0.012 0.9202 0.0967 -0.3793 Bcc 0.0082 1.104 0.394 0.368 -0.2279 0.9202 -0.3182 Baa -0.0062 -3.290 -1.174 -1.097 0.2993 -0.1133 0.9474 11 H(1) Bbb -0.0036 -1.905 -0.680 -0.635 0.9534 0.0746 -0.2923 Bcc 0.0097 5.195 1.854 1.733 -0.0376 0.9908 0.1303 Baa -0.0125 -1.673 -0.597 -0.558 -0.4817 0.0023 0.8763 12 C(13) Bbb -0.0079 -1.063 -0.379 -0.354 0.2335 0.9642 0.1259 Bcc 0.0204 2.736 0.976 0.913 0.8446 -0.2653 0.4650 Baa -0.0026 -1.406 -0.502 -0.469 -0.1926 0.3055 0.9325 13 H(1) Bbb -0.0019 -0.990 -0.353 -0.330 0.8842 0.4662 0.0299 Bcc 0.0045 2.397 0.855 0.799 -0.4256 0.8302 -0.3600 Baa -0.0036 -1.915 -0.683 -0.639 0.5097 0.6656 0.5451 14 H(1) Bbb -0.0027 -1.433 -0.511 -0.478 -0.3006 -0.4559 0.8378 Bcc 0.0063 3.348 1.195 1.117 0.8061 -0.5909 -0.0323 Baa -0.0047 -2.481 -0.885 -0.828 0.7290 0.3136 -0.6085 15 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.1788 0.7707 0.6115 Bcc 0.0073 3.916 1.397 1.306 0.6608 -0.5546 0.5058 Baa -0.5619 40.661 14.509 13.563 0.3743 0.5264 0.7634 16 O(17) Bbb -0.5050 36.539 13.038 12.188 -0.1193 0.8437 -0.5233 Bcc 1.0669 -77.200 -27.547 -25.751 0.9196 -0.1048 -0.3786 Baa -0.7811 56.521 20.168 18.853 0.3129 0.8385 0.4462 17 O(17) Bbb -0.7591 54.931 19.601 18.323 0.2289 -0.5225 0.8214 Bcc 1.5403 -111.452 -39.769 -37.176 0.9218 -0.1549 -0.3554 Baa -0.0945 -50.430 -17.995 -16.822 0.2000 -0.4388 0.8760 18 H(1) Bbb -0.0786 -41.937 -14.964 -13.989 0.1984 0.8937 0.4024 Bcc 0.1731 92.367 32.959 30.810 0.9595 -0.0933 -0.2658 Baa -0.5559 40.224 14.353 13.417 0.1650 0.5485 0.8197 19 O(17) Bbb -0.4979 36.025 12.854 12.017 -0.0309 0.8335 -0.5516 Bcc 1.0538 -76.249 -27.208 -25.434 0.9858 -0.0657 -0.1545 Baa -0.7740 56.006 19.984 18.681 0.1034 0.8607 0.4985 20 O(17) Bbb -0.7534 54.515 19.452 18.184 0.1353 -0.5087 0.8503 Bcc 1.5274 -110.521 -39.437 -36.866 0.9854 -0.0205 -0.1690 --------------------------------------------------------------------------------- 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 0.000597685 0.000305954 0.000976035 2 1 -0.001187165 0.000772820 0.003329189 3 1 0.000463695 0.003822318 -0.001413555 4 1 0.003841168 -0.000671963 0.001166129 5 6 0.000930550 0.004679614 -0.002828694 6 1 0.002178827 -0.000689387 -0.002737780 7 6 -0.000224748 -0.000455442 -0.001110380 8 1 -0.000046069 0.003359899 -0.001964710 9 1 -0.000816164 -0.001591348 -0.002905678 10 6 -0.000490212 0.005522403 -0.001615468 11 1 0.000463312 0.001786010 0.002830663 12 6 -0.001343568 -0.000088715 -0.000338162 13 1 -0.000736042 0.003651335 -0.001624914 14 1 -0.002977631 -0.000045001 0.002793731 15 1 -0.001500836 -0.002287562 -0.002372861 16 8 0.007459624 0.006995506 0.013733383 17 8 -0.000470330 -0.015461160 -0.012525168 18 1 0.000329488 -0.002586508 0.000889065 19 8 0.002227638 0.007398934 0.015619436 20 8 -0.008699222 -0.014417709 -0.009900261 ------------------------------------------------------------------- Cartesian Forces: Max 0.015619436 RMS 0.005155591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020274592 RMS 0.003842266 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10712 0.00137 0.00186 0.00220 0.00454 Eigenvalues --- 0.00545 0.02168 0.03462 0.03648 0.03803 Eigenvalues --- 0.04247 0.04395 0.04454 0.04462 0.04580 Eigenvalues --- 0.04773 0.05416 0.05984 0.06744 0.06906 Eigenvalues --- 0.06990 0.08124 0.08852 0.11632 0.12221 Eigenvalues --- 0.12240 0.13133 0.13761 0.14792 0.15150 Eigenvalues --- 0.16783 0.17848 0.19522 0.20859 0.21326 Eigenvalues --- 0.23970 0.25591 0.25940 0.26307 0.27144 Eigenvalues --- 0.30116 0.30165 0.30713 0.32643 0.32795 Eigenvalues --- 0.33066 0.33183 0.33231 0.33334 0.33474 Eigenvalues --- 0.33750 0.33883 0.33899 0.42272 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67532 -0.67212 0.19135 -0.18970 0.05264 R13 D43 D46 A35 A31 1 -0.05165 -0.03538 -0.03342 -0.02865 0.02757 RFO step: Lambda0=3.962585006D-07 Lambda=-4.33100414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02488215 RMS(Int)= 0.00011127 Iteration 2 RMS(Cart)= 0.00014507 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06840 -0.00350 0.00000 -0.01016 -0.01016 2.05824 R2 2.07058 -0.00407 0.00000 -0.01214 -0.01214 2.05844 R3 2.06825 -0.00405 0.00000 -0.01168 -0.01168 2.05658 R4 2.88148 -0.00686 0.00000 -0.01959 -0.01959 2.86189 R5 2.07412 -0.00354 0.00000 -0.00888 -0.00888 2.06524 R6 2.90541 -0.00792 0.00000 -0.02156 -0.02157 2.88384 R7 2.74814 -0.00966 0.00000 -0.03026 -0.03026 2.71788 R8 2.07447 -0.00387 0.00000 -0.01208 -0.01208 2.06239 R9 2.06781 -0.00333 0.00000 -0.00962 -0.00962 2.05819 R10 2.89898 -0.00758 0.00000 -0.01947 -0.01947 2.87950 R11 2.07084 -0.00332 0.00000 -0.00966 -0.00966 2.06117 R12 2.88576 -0.00680 0.00000 -0.01901 -0.01901 2.86676 R13 2.75375 -0.00995 0.00000 -0.03123 -0.03122 2.72253 R14 2.07137 -0.00403 0.00000 -0.01201 -0.01201 2.05937 R15 2.06843 -0.00406 0.00000 -0.01159 -0.01159 2.05684 R16 2.06749 -0.00357 0.00000 -0.01017 -0.01017 2.05732 R17 2.60853 -0.02027 0.00000 -0.05474 -0.05474 2.55380 R18 2.26926 -0.00649 0.00000 -0.02944 -0.02944 2.23983 R19 2.26164 -0.00680 0.00000 -0.02632 -0.02631 2.23533 R20 2.61260 -0.01981 0.00000 -0.05509 -0.05509 2.55751 A1 1.89599 0.00065 0.00000 0.00206 0.00205 1.89805 A2 1.88551 0.00072 0.00000 0.00175 0.00174 1.88726 A3 1.95044 -0.00112 0.00000 -0.00770 -0.00771 1.94274 A4 1.88925 0.00053 0.00000 0.00349 0.00348 1.89273 A5 1.91562 -0.00043 0.00000 -0.00048 -0.00048 1.91514 A6 1.92562 -0.00027 0.00000 0.00126 0.00126 1.92688 A7 1.92140 0.00067 0.00000 0.00164 0.00158 1.92298 A8 2.01689 -0.00158 0.00000 -0.01118 -0.01116 2.00573 A9 1.82610 0.00054 0.00000 0.00542 0.00542 1.83152 A10 1.88718 0.00034 0.00000 -0.00050 -0.00051 1.88667 A11 1.85891 -0.00001 0.00000 0.00600 0.00600 1.86492 A12 1.94714 0.00016 0.00000 0.00012 0.00007 1.94721 A13 1.88411 0.00069 0.00000 0.00312 0.00314 1.88724 A14 1.90512 0.00067 0.00000 0.00262 0.00261 1.90773 A15 2.01598 -0.00224 0.00000 -0.00880 -0.00885 2.00713 A16 1.85895 -0.00003 0.00000 0.00383 0.00381 1.86276 A17 1.89179 0.00038 0.00000 0.00037 0.00040 1.89219 A18 1.90158 0.00067 0.00000 -0.00016 -0.00015 1.90143 A19 1.93577 0.00012 0.00000 -0.00350 -0.00352 1.93225 A20 1.97098 -0.00111 0.00000 -0.00899 -0.00899 1.96199 A21 1.93931 0.00025 0.00000 0.00040 0.00036 1.93967 A22 1.92098 0.00050 0.00000 -0.00043 -0.00050 1.92048 A23 1.75749 0.00017 0.00000 0.01108 0.01108 1.76858 A24 1.92813 0.00024 0.00000 0.00367 0.00369 1.93182 A25 1.92182 -0.00048 0.00000 -0.00256 -0.00256 1.91926 A26 1.92596 -0.00032 0.00000 0.00154 0.00154 1.92751 A27 1.92862 -0.00071 0.00000 -0.00387 -0.00388 1.92475 A28 1.89258 0.00052 0.00000 0.00282 0.00282 1.89540 A29 1.89741 0.00046 0.00000 -0.00021 -0.00022 1.89719 A30 1.89670 0.00057 0.00000 0.00244 0.00244 1.89914 A31 1.94013 -0.00382 0.00000 0.00158 0.00156 1.94169 A32 1.77899 -0.00089 0.00000 0.00686 0.00678 1.78577 A33 2.86315 0.00063 0.00000 -0.00246 -0.00258 2.86057 A34 1.94057 -0.00374 0.00000 0.00011 0.00010 1.94067 A35 1.78239 -0.00060 0.00000 0.00850 0.00843 1.79082 D1 3.08150 0.00030 0.00000 0.00023 0.00024 3.08174 D2 -1.05792 0.00012 0.00000 -0.00743 -0.00741 -1.06533 D3 1.09029 -0.00027 0.00000 -0.01024 -0.01027 1.08002 D4 -1.09708 0.00009 0.00000 -0.00252 -0.00251 -1.09959 D5 1.04669 -0.00009 0.00000 -0.01019 -0.01016 1.03653 D6 -3.08829 -0.00047 0.00000 -0.01299 -0.01302 -3.10131 D7 0.98335 0.00031 0.00000 0.00226 0.00227 0.98562 D8 3.12712 0.00013 0.00000 -0.00541 -0.00538 3.12174 D9 -1.00786 -0.00026 0.00000 -0.00821 -0.00824 -1.01610 D10 -0.98326 0.00012 0.00000 -0.00615 -0.00615 -0.98941 D11 -2.99719 -0.00058 0.00000 -0.01373 -0.01374 -3.01093 D12 1.13679 -0.00037 0.00000 -0.00922 -0.00921 1.12758 D13 1.17852 0.00014 0.00000 -0.01239 -0.01237 1.16615 D14 -0.83541 -0.00055 0.00000 -0.01997 -0.01996 -0.85537 D15 -2.98461 -0.00034 0.00000 -0.01546 -0.01543 -3.00004 D16 -3.06614 0.00043 0.00000 -0.00534 -0.00534 -3.07148 D17 1.20312 -0.00027 0.00000 -0.01292 -0.01293 1.19018 D18 -0.94609 -0.00006 0.00000 -0.00841 -0.00839 -0.95448 D19 3.08058 0.00103 0.00000 0.02263 0.02265 3.10323 D20 1.04572 0.00003 0.00000 0.01564 0.01563 1.06136 D21 -1.00989 -0.00046 0.00000 0.01256 0.01258 -0.99731 D22 -1.00878 -0.00007 0.00000 -0.01144 -0.01144 -1.02023 D23 3.10874 0.00001 0.00000 -0.00147 -0.00149 3.10724 D24 0.93087 0.00034 0.00000 0.00021 0.00018 0.93105 D25 1.10713 -0.00040 0.00000 -0.01307 -0.01305 1.09407 D26 -1.05854 -0.00032 0.00000 -0.00310 -0.00310 -1.06164 D27 3.04678 0.00001 0.00000 -0.00142 -0.00144 3.04535 D28 3.12333 0.00013 0.00000 -0.00842 -0.00841 3.11492 D29 0.95767 0.00021 0.00000 0.00155 0.00154 0.95921 D30 -1.22020 0.00054 0.00000 0.00323 0.00321 -1.21699 D31 1.05539 -0.00009 0.00000 -0.00361 -0.00359 1.05181 D32 -3.13912 0.00005 0.00000 -0.00076 -0.00074 -3.13986 D33 -1.04097 0.00010 0.00000 0.00077 0.00079 -1.04017 D34 -1.11837 0.00019 0.00000 0.00791 0.00791 -1.11046 D35 0.97030 0.00033 0.00000 0.01076 0.01076 0.98105 D36 3.06845 0.00038 0.00000 0.01229 0.01229 3.08074 D37 -3.04385 -0.00041 0.00000 -0.00700 -0.00702 -3.05087 D38 -0.95518 -0.00026 0.00000 -0.00415 -0.00417 -0.95935 D39 1.14297 -0.00022 0.00000 -0.00262 -0.00264 1.14033 D40 1.02527 -0.00039 0.00000 -0.00156 -0.00159 1.02368 D41 3.07668 -0.00006 0.00000 0.00049 0.00047 3.07715 D42 -1.17654 0.00069 0.00000 0.00711 0.00712 -1.16942 D43 1.59903 0.00100 0.00000 -0.00380 -0.00392 1.59511 D44 -0.62142 0.00040 0.00000 0.05175 0.05172 -0.56970 D45 0.61190 -0.00028 0.00000 -0.05741 -0.05742 0.55448 D46 -1.59922 -0.00086 0.00000 0.00731 0.00740 -1.59182 Item Value Threshold Converged? Maximum Force 0.020275 0.000450 NO RMS Force 0.003842 0.000300 NO Maximum Displacement 0.083568 0.001800 NO RMS Displacement 0.024879 0.001200 NO Predicted change in Energy=-2.214588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993224 -1.502255 -0.531303 2 1 0 -1.421102 -1.555732 -1.456569 3 1 0 -1.999315 -2.487124 -0.065985 4 1 0 -3.017635 -1.233331 -0.781594 5 6 0 -1.399907 -0.488720 0.424872 6 1 0 -2.021452 -0.406021 1.319982 7 6 0 0.030952 -0.782404 0.866753 8 1 0 0.050119 -1.776400 1.316964 9 1 0 0.318293 -0.079162 1.647217 10 6 0 1.070627 -0.738024 -0.246340 11 1 0 0.824650 -1.452822 -1.032624 12 6 0 2.476385 -0.990932 0.264771 13 1 0 2.532685 -1.976312 0.726782 14 1 0 3.191744 -0.950301 -0.554556 15 1 0 2.748825 -0.241708 1.006176 16 8 0 -1.492439 0.770014 -0.264739 17 8 0 -1.035686 1.783949 0.503130 18 1 0 0.108641 1.835991 0.198727 19 8 0 1.007541 0.508058 -0.966699 20 8 0 1.207958 1.561312 -0.140794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089175 0.000000 3 H 1.089277 1.770748 0.000000 4 H 1.088294 1.763080 1.766655 0.000000 5 C 1.514447 2.163050 2.143327 2.151058 0.000000 6 H 2.151692 3.064554 2.500476 2.468490 1.092876 7 C 2.563207 2.846809 2.810347 3.494891 1.526062 8 H 2.768843 3.147328 2.572519 3.756326 2.134602 9 H 3.480553 3.852173 3.755615 4.284815 2.148040 10 C 3.170557 2.888254 3.537855 4.152795 2.572200 11 H 2.862548 2.287733 3.158947 3.856727 2.828859 12 C 4.568653 4.297955 4.730737 5.598026 3.911968 13 H 4.721373 4.536115 4.629085 5.799420 4.215372 14 H 5.214316 4.739042 5.435772 6.219971 4.717584 15 H 5.141969 5.017974 5.360620 6.118128 4.196535 16 O 2.342018 2.614315 3.302328 2.570361 1.438240 17 O 3.575762 3.891329 4.415262 3.831791 2.302999 18 H 4.011816 4.072334 4.816936 4.489473 2.780493 19 O 3.638066 3.224517 4.338615 4.389618 2.953954 20 O 4.448090 4.284762 5.165465 5.106495 3.365051 6 7 8 9 10 6 H 0.000000 7 C 2.135285 0.000000 8 H 2.483818 1.091368 0.000000 9 H 2.385021 1.089146 1.749743 0.000000 10 C 3.482031 1.523768 2.136254 2.141416 0.000000 11 H 3.838078 2.164959 2.495028 3.053668 1.090726 12 C 4.656836 2.527055 2.758775 2.720265 1.517022 13 H 4.853644 2.775550 2.559573 3.057763 2.148940 14 H 5.566645 3.469714 3.748978 3.723360 2.153880 15 H 4.783410 2.774640 3.120077 2.518897 2.152086 16 O 2.043098 2.451733 3.371274 2.766843 2.973856 17 O 2.536720 2.802875 3.810168 2.571648 3.370253 18 H 3.289548 2.703384 3.781963 2.410370 2.783712 19 O 3.903748 2.445519 3.369053 2.766305 1.440699 20 O 4.053807 2.809537 3.821776 2.584500 2.305850 11 12 13 14 15 11 H 0.000000 12 C 2.150536 0.000000 13 H 2.507376 1.089770 0.000000 14 H 2.466619 1.088433 1.768865 0.000000 15 H 3.053842 1.088687 1.770206 1.770357 0.000000 16 O 3.301446 4.374114 4.972629 4.998504 4.541709 17 O 4.036840 4.482346 5.188724 5.144510 4.321905 18 H 3.584018 3.688098 4.548460 4.223314 3.455341 19 O 1.970494 2.433309 3.371355 2.658461 2.736138 20 O 3.166590 2.878774 3.875871 3.227197 2.634519 16 17 18 19 20 16 O 0.000000 17 O 1.351411 0.000000 18 H 1.978526 1.185265 0.000000 19 O 2.609841 2.821892 1.982333 0.000000 20 O 2.816675 2.344812 1.182887 1.353377 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 -1.981207 -1.509706 -0.538212 2 1 0 -1.406285 -1.558939 -1.461977 3 1 0 -1.982296 -2.494902 -0.073550 4 1 0 -3.006630 -1.247116 -0.791073 5 6 0 -1.396891 -0.493063 0.420204 6 1 0 -2.021340 -0.414902 1.313698 7 6 0 0.034615 -0.777962 0.865726 8 1 0 0.058882 -1.772115 1.315344 9 1 0 0.315401 -0.073430 1.647412 10 6 0 1.076961 -0.726251 -0.244549 11 1 0 0.837627 -1.442073 -1.031951 12 6 0 2.482923 -0.970580 0.270164 13 1 0 2.544236 -1.955890 0.731686 14 1 0 3.200199 -0.924870 -0.547218 15 1 0 2.748621 -0.220136 1.012780 16 8 0 -1.495559 0.765516 -0.268838 17 8 0 -1.047302 1.781817 0.500908 18 1 0 0.097482 1.841316 0.199605 19 8 0 1.007901 0.519883 -0.964267 20 8 0 1.199423 1.573838 -0.137147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1898986 1.4692873 1.0573729 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 528.0061275810 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 = 527.9934248784 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000058 0.000180 -0.002739 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 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) = -497.846427497 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, 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 -0.000045264 -0.000091206 -0.000077112 2 1 -0.000047426 0.000034982 -0.000006675 3 1 0.000048916 -0.000029086 -0.000016619 4 1 -0.000027430 -0.000002925 0.000017878 5 6 -0.000060880 -0.000137917 0.000049273 6 1 -0.000054048 -0.000106455 -0.000006300 7 6 0.000019223 -0.000115418 0.000230366 8 1 -0.000033503 -0.000001684 0.000025529 9 1 0.000052943 0.000041139 -0.000062797 10 6 -0.000008406 -0.000277892 -0.000148179 11 1 0.000043569 -0.000108677 0.000100311 12 6 0.000094877 -0.000018414 0.000020620 13 1 -0.000004479 -0.000011694 0.000013831 14 1 0.000016982 0.000012080 -0.000013482 15 1 -0.000007552 -0.000010081 0.000022199 16 8 -0.000588936 -0.000975943 -0.000847610 17 8 0.000229928 0.001470132 0.000085108 18 1 0.000433347 -0.000148859 0.001485338 19 8 -0.000243016 -0.001021972 -0.000946211 20 8 0.000181157 0.001499891 0.000074533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499891 RMS 0.000432385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687133 RMS 0.000252958 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.10712 -0.00082 0.00182 0.00220 0.00418 Eigenvalues --- 0.00545 0.02167 0.03461 0.03637 0.03800 Eigenvalues --- 0.04243 0.04394 0.04454 0.04460 0.04577 Eigenvalues --- 0.04773 0.05416 0.05984 0.06744 0.06906 Eigenvalues --- 0.06985 0.08124 0.08871 0.11633 0.12220 Eigenvalues --- 0.12240 0.13133 0.13761 0.14792 0.15150 Eigenvalues --- 0.16783 0.17848 0.19523 0.20883 0.21341 Eigenvalues --- 0.23972 0.25595 0.25949 0.26348 0.27140 Eigenvalues --- 0.30146 0.30396 0.30985 0.32643 0.32789 Eigenvalues --- 0.33070 0.33180 0.33231 0.33336 0.33466 Eigenvalues --- 0.33810 0.33868 0.33962 0.43816 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67531 -0.67211 0.19131 -0.19023 0.05263 R13 D43 D46 A35 A31 1 -0.05178 -0.03496 -0.03305 -0.02807 0.02760 RFO step: Lambda0=3.191660942D-09 Lambda=-9.75185101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03592047 RMS(Int)= 0.04005008 Iteration 2 RMS(Cart)= 0.00824944 RMS(Int)= 0.01196237 Iteration 3 RMS(Cart)= 0.00347162 RMS(Int)= 0.00188897 Iteration 4 RMS(Cart)= 0.00009161 RMS(Int)= 0.00188770 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00188770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05824 -0.00002 0.00000 -0.00077 -0.00077 2.05747 R2 2.05844 0.00002 0.00000 -0.00025 -0.00025 2.05818 R3 2.05658 0.00002 0.00000 -0.00051 -0.00051 2.05607 R4 2.86189 0.00014 0.00000 0.00124 0.00124 2.86313 R5 2.06524 0.00002 0.00000 0.00010 0.00010 2.06534 R6 2.88384 0.00022 0.00000 -0.00159 -0.00092 2.88292 R7 2.71788 0.00039 0.00000 0.00147 0.00167 2.71955 R8 2.06239 0.00001 0.00000 -0.00087 -0.00087 2.06152 R9 2.05819 0.00000 0.00000 -0.00020 -0.00020 2.05799 R10 2.87950 0.00017 0.00000 0.00146 0.00223 2.88173 R11 2.06117 -0.00001 0.00000 -0.00069 -0.00069 2.06048 R12 2.86676 0.00011 0.00000 -0.00019 -0.00019 2.86657 R13 2.72253 0.00040 0.00000 -0.00020 -0.00036 2.72217 R14 2.05937 0.00002 0.00000 -0.00032 -0.00032 2.05904 R15 2.05684 0.00002 0.00000 -0.00036 -0.00036 2.05648 R16 2.05732 0.00001 0.00000 -0.00071 -0.00071 2.05661 R17 2.55380 0.00169 0.00000 0.00615 0.00634 2.56013 R18 2.23983 0.00016 0.00000 -0.00106 -0.00188 2.23795 R19 2.23533 0.00014 0.00000 0.00487 0.00398 2.23931 R20 2.55751 0.00167 0.00000 0.00698 0.00662 2.56413 A1 1.89805 -0.00001 0.00000 0.00097 0.00097 1.89902 A2 1.88726 -0.00001 0.00000 -0.00069 -0.00069 1.88656 A3 1.94274 0.00001 0.00000 -0.00396 -0.00396 1.93878 A4 1.89273 0.00001 0.00000 0.00153 0.00153 1.89426 A5 1.91514 0.00001 0.00000 0.00125 0.00125 1.91639 A6 1.92688 -0.00001 0.00000 0.00100 0.00100 1.92788 A7 1.92298 -0.00004 0.00000 -0.00272 -0.00277 1.92021 A8 2.00573 0.00004 0.00000 -0.00035 0.00109 2.00683 A9 1.83152 0.00000 0.00000 -0.00461 -0.00485 1.82667 A10 1.88667 -0.00002 0.00000 -0.00007 -0.00102 1.88565 A11 1.86492 0.00003 0.00000 0.00591 0.00624 1.87116 A12 1.94721 0.00000 0.00000 0.00226 0.00169 1.94890 A13 1.88724 -0.00002 0.00000 0.00087 0.00008 1.88733 A14 1.90773 -0.00002 0.00000 0.00059 -0.00111 1.90663 A15 2.00713 0.00008 0.00000 -0.00640 -0.00225 2.00487 A16 1.86276 0.00003 0.00000 0.00177 0.00238 1.86514 A17 1.89219 -0.00002 0.00000 0.00442 0.00348 1.89567 A18 1.90143 -0.00005 0.00000 -0.00062 -0.00218 1.89925 A19 1.93225 -0.00002 0.00000 -0.00328 -0.00205 1.93020 A20 1.96199 0.00000 0.00000 0.00024 -0.00113 1.96086 A21 1.93967 0.00000 0.00000 -0.00496 -0.00507 1.93459 A22 1.92048 -0.00002 0.00000 -0.00263 -0.00270 1.91778 A23 1.76858 0.00005 0.00000 0.00643 0.00612 1.77470 A24 1.93182 0.00000 0.00000 0.00470 0.00545 1.93727 A25 1.91926 -0.00001 0.00000 -0.00256 -0.00256 1.91670 A26 1.92751 0.00001 0.00000 0.00065 0.00065 1.92815 A27 1.92475 0.00000 0.00000 0.00102 0.00102 1.92576 A28 1.89540 0.00001 0.00000 0.00096 0.00096 1.89636 A29 1.89719 -0.00001 0.00000 -0.00060 -0.00060 1.89658 A30 1.89914 0.00000 0.00000 0.00054 0.00054 1.89968 A31 1.94169 0.00028 0.00000 0.00913 0.00898 1.95068 A32 1.78577 0.00006 0.00000 0.01251 0.00348 1.78925 A33 2.86057 -0.00006 0.00000 0.03891 0.02901 2.88958 A34 1.94067 0.00027 0.00000 0.00168 0.00098 1.94165 A35 1.79082 0.00003 0.00000 0.01659 0.00632 1.79714 D1 3.08174 -0.00002 0.00000 -0.05584 -0.05568 3.02606 D2 -1.06533 -0.00005 0.00000 -0.05831 -0.05839 -1.12372 D3 1.08002 -0.00003 0.00000 -0.05902 -0.05910 1.02092 D4 -1.09959 -0.00002 0.00000 -0.05635 -0.05619 -1.15578 D5 1.03653 -0.00005 0.00000 -0.05882 -0.05890 0.97763 D6 -3.10131 -0.00003 0.00000 -0.05953 -0.05961 3.12227 D7 0.98562 -0.00001 0.00000 -0.05304 -0.05288 0.93274 D8 3.12174 -0.00004 0.00000 -0.05551 -0.05560 3.06614 D9 -1.01610 -0.00002 0.00000 -0.05622 -0.05630 -1.07240 D10 -0.98941 -0.00002 0.00000 -0.04407 -0.04434 -1.03375 D11 -3.01093 -0.00003 0.00000 -0.04696 -0.04661 -3.05755 D12 1.12758 -0.00001 0.00000 -0.04200 -0.04128 1.08630 D13 1.16615 -0.00006 0.00000 -0.04791 -0.04797 1.11818 D14 -0.85537 -0.00007 0.00000 -0.05081 -0.05025 -0.90562 D15 -3.00004 -0.00005 0.00000 -0.04584 -0.04492 -3.04496 D16 -3.07148 -0.00004 0.00000 -0.03947 -0.04002 -3.11150 D17 1.19018 -0.00005 0.00000 -0.04236 -0.04230 1.14788 D18 -0.95448 -0.00003 0.00000 -0.03740 -0.03697 -0.99146 D19 3.10323 0.00000 0.00000 0.04300 0.04461 -3.13534 D20 1.06136 0.00003 0.00000 0.04560 0.04726 1.10862 D21 -0.99731 0.00004 0.00000 0.04084 0.04373 -0.95359 D22 -1.02023 -0.00005 0.00000 -0.02348 -0.02449 -1.04471 D23 3.10724 -0.00001 0.00000 -0.01778 -0.01865 3.08860 D24 0.93105 0.00000 0.00000 -0.02035 -0.02109 0.90996 D25 1.09407 -0.00004 0.00000 -0.02336 -0.02329 1.07078 D26 -1.06164 0.00000 0.00000 -0.01766 -0.01745 -1.07909 D27 3.04535 0.00000 0.00000 -0.02023 -0.01989 3.02546 D28 3.11492 -0.00005 0.00000 -0.01920 -0.01975 3.09517 D29 0.95921 -0.00001 0.00000 -0.01350 -0.01391 0.94530 D30 -1.21699 0.00000 0.00000 -0.01607 -0.01635 -1.23334 D31 1.05181 -0.00002 0.00000 0.01065 0.01105 1.06286 D32 -3.13986 -0.00001 0.00000 0.01063 0.01103 -3.12884 D33 -1.04017 0.00000 0.00000 0.01238 0.01278 -1.02740 D34 -1.11046 0.00003 0.00000 0.01669 0.01650 -1.09397 D35 0.98105 0.00004 0.00000 0.01667 0.01647 0.99752 D36 3.08074 0.00004 0.00000 0.01842 0.01822 3.09896 D37 -3.05087 -0.00002 0.00000 0.00791 0.00771 -3.04316 D38 -0.95935 -0.00001 0.00000 0.00789 0.00768 -0.95167 D39 1.14033 0.00000 0.00000 0.00964 0.00943 1.14977 D40 1.02368 0.00004 0.00000 0.03926 0.03593 1.05961 D41 3.07715 0.00004 0.00000 0.03682 0.03468 3.11183 D42 -1.16942 0.00004 0.00000 0.03912 0.03711 -1.13231 D43 1.59511 -0.00007 0.00000 -0.06258 -0.06296 1.53215 D44 -0.56970 0.00021 0.00000 0.47491 0.47498 -0.09472 D45 0.55448 -0.00024 0.00000 -0.51351 -0.51352 0.04096 D46 -1.59182 0.00008 0.00000 0.07505 0.07531 -1.51651 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.162844 0.001800 NO RMS Displacement 0.039108 0.001200 NO Predicted change in Energy=-5.261885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985205 -1.485396 -0.548839 2 1 0 -1.441175 -1.469559 -1.491810 3 1 0 -1.932029 -2.489227 -0.129639 4 1 0 -3.027479 -1.251941 -0.756115 5 6 0 -1.404105 -0.487950 0.432469 6 1 0 -2.031223 -0.433227 1.325903 7 6 0 0.026144 -0.779128 0.876289 8 1 0 0.042065 -1.763388 1.346457 9 1 0 0.318571 -0.059570 1.639658 10 6 0 1.061903 -0.757426 -0.242728 11 1 0 0.821889 -1.502316 -1.001949 12 6 0 2.471426 -0.980661 0.271536 13 1 0 2.539126 -1.956148 0.752232 14 1 0 3.185779 -0.946493 -0.548713 15 1 0 2.734420 -0.214952 0.998825 16 8 0 -1.504558 0.782169 -0.236693 17 8 0 -1.010724 1.790123 0.521954 18 1 0 0.137816 1.789676 0.233242 19 8 0 0.975587 0.466545 -0.997391 20 8 0 1.209435 1.546944 -0.210517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088768 0.000000 3 H 1.089143 1.770924 0.000000 4 H 1.088026 1.762091 1.767303 0.000000 5 C 1.515104 2.160505 2.144709 2.152152 0.000000 6 H 2.150310 3.059682 2.521027 2.449004 1.092930 7 C 2.564240 2.870124 2.787611 3.494698 1.525573 8 H 2.789130 3.215913 2.569581 3.755594 2.133898 9 H 3.482798 3.858869 3.754843 4.284568 2.146725 10 C 3.147778 2.886647 3.460571 4.151042 2.570934 11 H 2.843478 2.315705 3.052700 3.865327 2.835761 12 C 4.559532 4.319358 4.671951 5.600680 3.910039 13 H 4.731169 4.595138 4.588366 5.810173 4.219825 14 H 5.198989 4.750971 5.361680 6.224218 4.715932 15 H 5.126807 5.021244 5.312392 6.111844 4.186010 16 O 2.338869 2.578685 3.300943 2.593587 1.439122 17 O 3.581233 3.855653 4.425631 3.867158 2.313519 18 H 3.980574 4.011438 4.767070 4.499928 2.757679 19 O 3.574572 3.135871 4.236014 4.363020 2.935728 20 O 4.417609 4.215060 5.115272 5.107139 3.374139 6 7 8 9 10 6 H 0.000000 7 C 2.134142 0.000000 8 H 2.463387 1.090907 0.000000 9 H 2.399915 1.089040 1.750833 0.000000 10 C 3.483265 1.524948 2.139518 2.140777 0.000000 11 H 3.834331 2.164253 2.488231 3.051710 1.090360 12 C 4.656739 2.527003 2.769460 2.712001 1.516924 13 H 4.851441 2.777741 2.574019 3.052114 2.146874 14 H 5.567292 3.470149 3.760574 3.714361 2.154118 15 H 4.781838 2.769128 3.125264 2.504224 2.152452 16 O 2.048480 2.453452 3.373168 2.748275 2.992843 17 O 2.575080 2.793152 3.796789 2.537252 3.372021 18 H 3.292406 2.650422 3.724605 2.330320 2.751039 19 O 3.904894 2.442093 3.367148 2.768121 1.440511 20 O 4.096770 2.827001 3.839950 2.607235 2.309313 11 12 13 14 15 11 H 0.000000 12 C 2.148223 0.000000 13 H 2.496401 1.089599 0.000000 14 H 2.470291 1.088245 1.769187 0.000000 15 H 3.052570 1.088313 1.769382 1.770240 0.000000 16 O 3.349156 4.378848 4.982743 5.008481 4.526553 17 O 4.064592 4.457053 5.166141 5.123088 4.274791 18 H 3.582020 3.622426 4.479603 4.169910 3.368531 19 O 1.974857 2.437645 3.372726 2.661378 2.746417 20 O 3.174043 2.865970 3.868672 3.199616 2.625331 16 17 18 19 20 16 O 0.000000 17 O 1.354765 0.000000 18 H 1.983255 1.184272 0.000000 19 O 2.613312 2.829435 1.991731 0.000000 20 O 2.819808 2.350480 1.184993 1.356878 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 -1.954350 -1.507094 -0.562398 2 1 0 -1.403750 -1.480918 -1.501319 3 1 0 -1.888733 -2.510845 -0.144774 4 1 0 -2.998564 -1.289332 -0.776866 5 6 0 -1.395922 -0.502818 0.425087 6 1 0 -2.030325 -0.459623 1.313999 7 6 0 0.035374 -0.772792 0.878827 8 1 0 0.063066 -1.757655 1.347183 9 1 0 0.311058 -0.050379 1.645721 10 6 0 1.078825 -0.732798 -0.232512 11 1 0 0.855907 -1.479740 -0.994923 12 6 0 2.487833 -0.935303 0.291650 13 1 0 2.567085 -1.910616 0.770931 14 1 0 3.207549 -0.888421 -0.523265 15 1 0 2.733639 -0.167124 1.022338 16 8 0 -1.511096 0.766974 -0.242321 17 8 0 -1.038458 1.780868 0.521891 18 1 0 0.112032 1.798748 0.241617 19 8 0 0.979124 0.491246 -0.985405 20 8 0 1.190489 1.573504 -0.194735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1866280 1.4694434 1.0655072 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 528.0980647988 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 = 528.0853002674 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002204 -0.000884 -0.002881 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 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) = -497.846295204 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 0.000125471 0.000106368 0.000117419 2 1 0.000216719 -0.000099823 -0.000146472 3 1 -0.000170890 -0.000138422 0.000096167 4 1 -0.000139813 0.000013998 -0.000027126 5 6 0.000460128 -0.000228838 -0.000001897 6 1 0.000043383 0.000629078 0.000110900 7 6 -0.000033670 0.000263223 -0.000630972 8 1 0.000143982 -0.000143977 0.000110406 9 1 -0.000118790 -0.000323250 0.000523983 10 6 -0.000346018 -0.000117251 0.000800023 11 1 -0.000270898 0.000322205 -0.000518399 12 6 -0.000102890 0.000174896 -0.000046022 13 1 0.000050185 -0.000155101 0.000001208 14 1 0.000097785 -0.000040100 -0.000105342 15 1 0.000118456 0.000153456 0.000022218 16 8 0.000267883 0.001182796 0.000639111 17 8 -0.000388705 -0.002093685 0.000196995 18 1 -0.000473545 0.001358508 -0.001907331 19 8 0.000798872 0.000936568 0.000415614 20 8 -0.000277646 -0.001800652 0.000349516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093685 RMS 0.000583472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683415 RMS 0.000263359 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10709 0.00104 0.00189 0.00220 0.00446 Eigenvalues --- 0.00545 0.02161 0.03461 0.03642 0.03794 Eigenvalues --- 0.04244 0.04394 0.04451 0.04460 0.04576 Eigenvalues --- 0.04756 0.05302 0.05968 0.06723 0.06879 Eigenvalues --- 0.06966 0.08107 0.08769 0.11632 0.12220 Eigenvalues --- 0.12239 0.13127 0.13758 0.14790 0.15150 Eigenvalues --- 0.16775 0.17842 0.19522 0.20874 0.21339 Eigenvalues --- 0.23969 0.25590 0.25947 0.26345 0.27133 Eigenvalues --- 0.30144 0.30391 0.31012 0.32643 0.32790 Eigenvalues --- 0.33070 0.33181 0.33231 0.33337 0.33471 Eigenvalues --- 0.33814 0.33874 0.33963 0.43861 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67571 -0.67191 0.19151 -0.19038 0.05522 R13 A31 A35 D43 A34 1 -0.05441 0.03046 -0.02779 -0.02738 -0.02677 RFO step: Lambda0=1.295087187D-08 Lambda=-2.93813078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02726977 RMS(Int)= 0.00457823 Iteration 2 RMS(Cart)= 0.00220537 RMS(Int)= 0.00035447 Iteration 3 RMS(Cart)= 0.00002611 RMS(Int)= 0.00035382 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00023 0.00000 0.00074 0.00074 2.05821 R2 2.05818 0.00016 0.00000 0.00036 0.00036 2.05854 R3 2.05607 0.00014 0.00000 0.00050 0.00050 2.05657 R4 2.86313 0.00004 0.00000 -0.00043 -0.00043 2.86270 R5 2.06534 0.00010 0.00000 -0.00007 -0.00007 2.06527 R6 2.88292 -0.00018 0.00000 0.00086 0.00090 2.88381 R7 2.71955 -0.00011 0.00000 -0.00056 -0.00053 2.71902 R8 2.06152 0.00018 0.00000 0.00082 0.00082 2.06234 R9 2.05799 0.00012 0.00000 0.00031 0.00031 2.05829 R10 2.88173 -0.00010 0.00000 -0.00189 -0.00179 2.87994 R11 2.06048 0.00020 0.00000 0.00065 0.00065 2.06113 R12 2.86657 0.00009 0.00000 0.00041 0.00041 2.86698 R13 2.72217 -0.00009 0.00000 0.00126 0.00123 2.72341 R14 2.05904 0.00014 0.00000 0.00041 0.00041 2.05945 R15 2.05648 0.00014 0.00000 0.00041 0.00041 2.05689 R16 2.05661 0.00015 0.00000 0.00067 0.00067 2.05728 R17 2.56013 -0.00168 0.00000 -0.00349 -0.00341 2.55673 R18 2.23795 0.00002 0.00000 0.00186 0.00179 2.23974 R19 2.23931 0.00001 0.00000 -0.00232 -0.00241 2.23690 R20 2.56413 -0.00135 0.00000 -0.00308 -0.00318 2.56094 A1 1.89902 -0.00001 0.00000 -0.00075 -0.00075 1.89826 A2 1.88656 0.00004 0.00000 0.00066 0.00065 1.88722 A3 1.93878 0.00000 0.00000 0.00255 0.00255 1.94132 A4 1.89426 -0.00008 0.00000 -0.00124 -0.00124 1.89303 A5 1.91639 0.00004 0.00000 -0.00069 -0.00069 1.91570 A6 1.92788 0.00001 0.00000 -0.00059 -0.00059 1.92729 A7 1.92021 0.00021 0.00000 0.00251 0.00248 1.92269 A8 2.00683 -0.00025 0.00000 -0.00209 -0.00176 2.00507 A9 1.82667 -0.00006 0.00000 0.00333 0.00334 1.83001 A10 1.88565 0.00004 0.00000 0.00160 0.00142 1.88708 A11 1.87116 -0.00024 0.00000 -0.00577 -0.00569 1.86547 A12 1.94890 0.00029 0.00000 0.00008 -0.00013 1.94877 A13 1.88733 0.00010 0.00000 -0.00022 -0.00030 1.88702 A14 1.90663 0.00012 0.00000 0.00271 0.00236 1.90899 A15 2.00487 -0.00033 0.00000 -0.00038 0.00032 2.00520 A16 1.86514 -0.00022 0.00000 -0.00314 -0.00304 1.86210 A17 1.89567 0.00015 0.00000 -0.00249 -0.00264 1.89303 A18 1.89925 0.00018 0.00000 0.00321 0.00294 1.90219 A19 1.93020 0.00003 0.00000 0.00054 0.00082 1.93102 A20 1.96086 0.00008 0.00000 0.00200 0.00171 1.96258 A21 1.93459 0.00015 0.00000 0.00471 0.00463 1.93922 A22 1.91778 0.00012 0.00000 0.00251 0.00248 1.92026 A23 1.77470 -0.00022 0.00000 -0.00514 -0.00523 1.76947 A24 1.93727 -0.00019 0.00000 -0.00526 -0.00505 1.93222 A25 1.91670 0.00003 0.00000 0.00207 0.00207 1.91877 A26 1.92815 -0.00002 0.00000 -0.00065 -0.00065 1.92751 A27 1.92576 0.00008 0.00000 -0.00072 -0.00072 1.92504 A28 1.89636 -0.00005 0.00000 -0.00079 -0.00078 1.89558 A29 1.89658 0.00002 0.00000 0.00062 0.00062 1.89721 A30 1.89968 -0.00005 0.00000 -0.00054 -0.00054 1.89913 A31 1.95068 -0.00026 0.00000 -0.00594 -0.00599 1.94469 A32 1.78925 0.00001 0.00000 0.00307 0.00149 1.79074 A33 2.88958 -0.00001 0.00000 -0.00958 -0.01132 2.87826 A34 1.94165 -0.00002 0.00000 0.00077 0.00066 1.94231 A35 1.79714 -0.00007 0.00000 0.00128 -0.00071 1.79643 D1 3.02606 0.00000 0.00000 0.03353 0.03356 3.05962 D2 -1.12372 0.00004 0.00000 0.03608 0.03610 -1.08762 D3 1.02092 0.00021 0.00000 0.03732 0.03727 1.05820 D4 -1.15578 0.00001 0.00000 0.03377 0.03381 -1.12197 D5 0.97763 0.00005 0.00000 0.03633 0.03634 1.01397 D6 3.12227 0.00023 0.00000 0.03757 0.03751 -3.12340 D7 0.93274 -0.00006 0.00000 0.03143 0.03147 0.96421 D8 3.06614 -0.00002 0.00000 0.03399 0.03401 3.10015 D9 -1.07240 0.00016 0.00000 0.03523 0.03518 -1.03722 D10 -1.03375 0.00008 0.00000 0.03580 0.03575 -0.99800 D11 -3.05755 0.00022 0.00000 0.03821 0.03826 -3.01929 D12 1.08630 0.00013 0.00000 0.03218 0.03233 1.11863 D13 1.11818 0.00021 0.00000 0.03885 0.03885 1.15704 D14 -0.90562 0.00036 0.00000 0.04126 0.04136 -0.86426 D15 -3.04496 0.00027 0.00000 0.03523 0.03544 -3.00952 D16 -3.11150 0.00012 0.00000 0.03285 0.03272 -3.07878 D17 1.14788 0.00026 0.00000 0.03526 0.03523 1.18311 D18 -0.99146 0.00017 0.00000 0.02923 0.02930 -0.96215 D19 -3.13534 0.00006 0.00000 -0.03540 -0.03508 3.11276 D20 1.10862 -0.00004 0.00000 -0.03725 -0.03693 1.07169 D21 -0.95359 -0.00011 0.00000 -0.03569 -0.03509 -0.98867 D22 -1.04471 0.00018 0.00000 0.01908 0.01883 -1.02588 D23 3.08860 -0.00006 0.00000 0.01399 0.01376 3.10236 D24 0.90996 0.00002 0.00000 0.01581 0.01557 0.92553 D25 1.07078 0.00020 0.00000 0.01668 0.01668 1.08746 D26 -1.07909 -0.00003 0.00000 0.01159 0.01162 -1.06748 D27 3.02546 0.00005 0.00000 0.01341 0.01342 3.03888 D28 3.09517 0.00012 0.00000 0.01333 0.01323 3.10840 D29 0.94530 -0.00012 0.00000 0.00824 0.00816 0.95346 D30 -1.23334 -0.00004 0.00000 0.01006 0.00997 -1.22337 D31 1.06286 0.00006 0.00000 -0.00796 -0.00786 1.05501 D32 -3.12884 0.00000 0.00000 -0.00802 -0.00792 -3.13676 D33 -1.02740 -0.00003 0.00000 -0.00959 -0.00949 -1.03688 D34 -1.09397 -0.00013 0.00000 -0.01191 -0.01196 -1.10593 D35 0.99752 -0.00019 0.00000 -0.01198 -0.01203 0.98550 D36 3.09896 -0.00022 0.00000 -0.01354 -0.01359 3.08537 D37 -3.04316 0.00017 0.00000 -0.00429 -0.00434 -3.04751 D38 -0.95167 0.00011 0.00000 -0.00435 -0.00441 -0.95608 D39 1.14977 0.00008 0.00000 -0.00592 -0.00597 1.14379 D40 1.05961 -0.00026 0.00000 -0.02608 -0.02683 1.03279 D41 3.11183 -0.00027 0.00000 -0.02619 -0.02671 3.08513 D42 -1.13231 -0.00033 0.00000 -0.02828 -0.02874 -1.16106 D43 1.53215 0.00002 0.00000 0.02703 0.02701 1.55916 D44 -0.09472 -0.00033 0.00000 -0.20733 -0.20731 -0.30203 D45 0.04096 0.00032 0.00000 0.23681 0.23669 0.27766 D46 -1.51651 -0.00001 0.00000 -0.03615 -0.03622 -1.55273 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.117073 0.001800 NO RMS Displacement 0.027800 0.001200 NO Predicted change in Energy=-1.663405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990369 -1.498849 -0.535576 2 1 0 -1.427949 -1.531511 -1.467714 3 1 0 -1.975422 -2.489354 -0.082448 4 1 0 -3.021636 -1.243119 -0.771081 5 6 0 -1.401027 -0.486996 0.425507 6 1 0 -2.025232 -0.408272 1.319145 7 6 0 0.029069 -0.780658 0.869812 8 1 0 0.046210 -1.772498 1.324773 9 1 0 0.318067 -0.074789 1.647366 10 6 0 1.067566 -0.743013 -0.244944 11 1 0 0.821718 -1.465718 -1.023977 12 6 0 2.474893 -0.988402 0.265862 13 1 0 2.534639 -1.971299 0.732811 14 1 0 3.189169 -0.949620 -0.554534 15 1 0 2.745828 -0.234615 1.003153 16 8 0 -1.495156 0.773285 -0.262315 17 8 0 -1.031795 1.789104 0.501827 18 1 0 0.120075 1.817050 0.224049 19 8 0 0.999730 0.497208 -0.975836 20 8 0 1.209283 1.560141 -0.161705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089158 0.000000 3 H 1.089333 1.770918 0.000000 4 H 1.088289 1.763038 1.766884 0.000000 5 C 1.514876 2.162412 2.144152 2.151724 0.000000 6 H 2.151874 3.063495 2.509551 2.461470 1.092895 7 C 2.563014 2.854945 2.800790 3.494738 1.526047 8 H 2.771900 3.166892 2.565375 3.752935 2.134406 9 H 3.481674 3.856726 3.752662 4.285731 2.148986 10 C 3.163340 2.888684 3.512249 4.153131 2.570798 11 H 2.854377 2.293956 3.123828 3.858092 2.828339 12 C 4.565240 4.304931 4.709510 5.599282 3.911477 13 H 4.723103 4.553881 4.612340 5.802079 4.217471 14 H 5.208611 4.742392 5.409866 6.221506 4.716398 15 H 5.137852 5.020711 5.343461 6.117893 4.194494 16 O 2.341474 2.601844 3.302699 2.579703 1.438842 17 O 3.578506 3.881046 4.420070 3.843714 2.307117 18 H 4.003272 4.058485 4.798975 4.497250 2.768206 19 O 3.621984 3.201761 4.309203 4.386576 2.948908 20 O 4.442407 4.268369 5.152382 5.111779 3.368874 6 7 8 9 10 6 H 0.000000 7 C 2.135585 0.000000 8 H 2.480326 1.091343 0.000000 9 H 2.389559 1.089202 1.749339 0.000000 10 C 3.481929 1.523999 2.137058 2.142220 0.000000 11 H 3.835823 2.164263 2.492419 3.053591 1.090705 12 C 4.658013 2.527839 2.763078 2.719400 1.517138 13 H 4.855848 2.777458 2.565584 3.057180 2.148719 14 H 5.567200 3.470381 3.753281 3.722488 2.154004 15 H 4.784665 2.774297 3.123533 2.516858 2.152388 16 O 2.044034 2.453510 3.372783 2.766566 2.977751 17 O 2.546250 2.804376 3.811081 2.570697 3.372921 18 H 3.279274 2.678316 3.755249 2.375729 2.769768 19 O 3.903490 2.445719 3.369505 2.770024 1.441164 20 O 4.065668 2.817140 3.829992 2.596151 2.309011 11 12 13 14 15 11 H 0.000000 12 C 2.150466 0.000000 13 H 2.505197 1.089815 0.000000 14 H 2.468109 1.088460 1.769038 0.000000 15 H 3.054025 1.088668 1.770242 1.770359 0.000000 16 O 3.310766 4.375362 4.976169 4.999669 4.539076 17 O 4.044435 4.479629 5.187816 5.141308 4.314765 18 H 3.581402 3.662987 4.521122 4.204758 3.422120 19 O 1.971570 2.434124 3.371787 2.657904 2.738762 20 O 3.170102 2.877439 3.876570 3.220740 2.634200 16 17 18 19 20 16 O 0.000000 17 O 1.352961 0.000000 18 H 1.983674 1.185219 0.000000 19 O 2.609557 2.824815 1.988844 0.000000 20 O 2.818378 2.348431 1.183716 1.355194 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 -1.972930 -1.510716 -0.544145 2 1 0 -1.406943 -1.536037 -1.474351 3 1 0 -1.950588 -2.502128 -0.093312 4 1 0 -3.005639 -1.263795 -0.782715 5 6 0 -1.396213 -0.495861 0.421419 6 1 0 -2.024265 -0.424950 1.313013 7 6 0 0.034912 -0.777593 0.870116 8 1 0 0.059455 -1.770323 1.322789 9 1 0 0.314731 -0.070995 1.650362 10 6 0 1.076962 -0.727849 -0.240843 11 1 0 0.840450 -1.450887 -1.022453 12 6 0 2.484645 -0.961675 0.274388 13 1 0 2.551667 -1.945106 0.739221 14 1 0 3.201438 -0.914444 -0.543365 15 1 0 2.746108 -0.207229 1.014419 16 8 0 -1.499354 0.765158 -0.263751 17 8 0 -1.047950 1.783308 0.504436 18 1 0 0.104594 1.822375 0.230826 19 8 0 1.000446 0.513454 -0.969037 20 8 0 1.197450 1.576291 -0.151653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1866554 1.4694245 1.0587586 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 527.8829377586 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 = 527.8702127489 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001735 0.000693 0.001921 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 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) = -497.846466690 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 -0.000030437 0.000019461 0.000004888 2 1 -0.000016711 -0.000009297 0.000010296 3 1 -0.000013103 0.000013935 0.000007992 4 1 0.000011120 0.000013477 -0.000016585 5 6 -0.000070480 -0.000027327 0.000026381 6 1 0.000022719 -0.000018404 0.000018305 7 6 -0.000002483 0.000083963 -0.000050614 8 1 0.000006209 0.000003298 -0.000021356 9 1 -0.000013123 0.000033506 -0.000012244 10 6 0.000092455 0.000061401 0.000013627 11 1 0.000037677 0.000022048 -0.000006901 12 6 -0.000008610 -0.000029914 0.000014279 13 1 0.000001284 0.000003107 0.000004008 14 1 -0.000007231 -0.000004359 0.000000054 15 1 -0.000002751 -0.000004547 -0.000006099 16 8 0.000150613 0.000015609 -0.000050854 17 8 -0.000007734 -0.000172414 0.000437373 18 1 -0.000240016 0.000140672 -0.000719474 19 8 -0.000114536 0.000134730 0.000058993 20 8 0.000205138 -0.000278945 0.000287931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719474 RMS 0.000136440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183941 RMS 0.000044588 Search for a saddle point. Step number 4 out of a maximum of 111 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 --- -0.10711 0.00087 0.00190 0.00220 0.00453 Eigenvalues --- 0.00545 0.02169 0.03461 0.03643 0.03799 Eigenvalues --- 0.04245 0.04394 0.04453 0.04461 0.04577 Eigenvalues --- 0.04768 0.05379 0.05979 0.06738 0.06898 Eigenvalues --- 0.06979 0.08120 0.08844 0.11633 0.12220 Eigenvalues --- 0.12240 0.13131 0.13760 0.14792 0.15150 Eigenvalues --- 0.16782 0.17846 0.19524 0.20881 0.21341 Eigenvalues --- 0.23971 0.25593 0.25949 0.26346 0.27139 Eigenvalues --- 0.30147 0.30400 0.31021 0.32643 0.32790 Eigenvalues --- 0.33070 0.33181 0.33232 0.33337 0.33471 Eigenvalues --- 0.33815 0.33873 0.33964 0.43867 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67545 -0.67205 0.19166 -0.19047 0.05403 R13 D43 D46 A31 A35 1 -0.05316 -0.03084 -0.02938 0.02915 -0.02763 RFO step: Lambda0=1.742898225D-08 Lambda=-2.61582357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365122 RMS(Int)= 0.00032843 Iteration 2 RMS(Cart)= 0.00021195 RMS(Int)= 0.00009226 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00009225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 -0.00002 0.00000 -0.00008 -0.00008 2.05813 R2 2.05854 -0.00001 0.00000 -0.00006 -0.00006 2.05849 R3 2.05657 0.00000 0.00000 0.00001 0.00001 2.05657 R4 2.86270 -0.00001 0.00000 -0.00027 -0.00027 2.86243 R5 2.06527 0.00000 0.00000 0.00004 0.00004 2.06531 R6 2.88381 0.00001 0.00000 -0.00017 -0.00011 2.88370 R7 2.71902 -0.00008 0.00000 -0.00024 -0.00023 2.71878 R8 2.06234 -0.00001 0.00000 -0.00003 -0.00003 2.06231 R9 2.05829 0.00001 0.00000 -0.00001 -0.00001 2.05828 R10 2.87994 0.00002 0.00000 0.00003 0.00009 2.88003 R11 2.06113 -0.00002 0.00000 -0.00005 -0.00005 2.06109 R12 2.86698 0.00000 0.00000 0.00000 0.00000 2.86697 R13 2.72341 -0.00006 0.00000 -0.00036 -0.00036 2.72305 R14 2.05945 0.00000 0.00000 -0.00003 -0.00003 2.05942 R15 2.05689 -0.00001 0.00000 -0.00002 -0.00002 2.05687 R16 2.05728 -0.00001 0.00000 -0.00005 -0.00005 2.05723 R17 2.55673 -0.00008 0.00000 0.00050 0.00049 2.55722 R18 2.23974 0.00000 0.00000 0.00069 0.00063 2.24037 R19 2.23690 0.00004 0.00000 -0.00015 -0.00022 2.23668 R20 2.56094 -0.00018 0.00000 0.00012 0.00012 2.56106 A1 1.89826 0.00000 0.00000 0.00006 0.00006 1.89833 A2 1.88722 -0.00001 0.00000 -0.00013 -0.00013 1.88709 A3 1.94132 0.00002 0.00000 0.00060 0.00060 1.94193 A4 1.89303 0.00001 0.00000 0.00004 0.00004 1.89306 A5 1.91570 -0.00001 0.00000 -0.00021 -0.00021 1.91549 A6 1.92729 -0.00001 0.00000 -0.00037 -0.00037 1.92692 A7 1.92269 -0.00004 0.00000 -0.00029 -0.00030 1.92239 A8 2.00507 0.00010 0.00000 0.00132 0.00138 2.00645 A9 1.83001 -0.00001 0.00000 0.00031 0.00030 1.83031 A10 1.88708 -0.00001 0.00000 -0.00055 -0.00059 1.88649 A11 1.86547 0.00003 0.00000 0.00044 0.00045 1.86592 A12 1.94877 -0.00007 0.00000 -0.00125 -0.00128 1.94749 A13 1.88702 -0.00003 0.00000 0.00038 0.00034 1.88736 A14 1.90899 -0.00004 0.00000 -0.00120 -0.00127 1.90772 A15 2.00520 0.00011 0.00000 0.00100 0.00119 2.00638 A16 1.86210 0.00003 0.00000 0.00058 0.00061 1.86271 A17 1.89303 -0.00004 0.00000 0.00005 0.00001 1.89304 A18 1.90219 -0.00003 0.00000 -0.00080 -0.00088 1.90132 A19 1.93102 0.00002 0.00000 0.00072 0.00076 1.93179 A20 1.96258 -0.00001 0.00000 -0.00051 -0.00056 1.96201 A21 1.93922 -0.00003 0.00000 -0.00056 -0.00057 1.93866 A22 1.92026 -0.00002 0.00000 -0.00042 -0.00042 1.91984 A23 1.76947 0.00000 0.00000 0.00005 0.00004 1.76952 A24 1.93222 0.00005 0.00000 0.00080 0.00082 1.93305 A25 1.91877 0.00000 0.00000 -0.00012 -0.00012 1.91864 A26 1.92751 0.00000 0.00000 0.00006 0.00006 1.92756 A27 1.92504 0.00000 0.00000 0.00004 0.00004 1.92508 A28 1.89558 0.00000 0.00000 -0.00001 -0.00001 1.89557 A29 1.89721 0.00000 0.00000 -0.00009 -0.00009 1.89712 A30 1.89913 0.00000 0.00000 0.00013 0.00013 1.89926 A31 1.94469 -0.00011 0.00000 -0.00105 -0.00108 1.94361 A32 1.79074 -0.00007 0.00000 -0.00261 -0.00309 1.78765 A33 2.87826 0.00015 0.00000 -0.00383 -0.00432 2.87394 A34 1.94231 -0.00013 0.00000 -0.00107 -0.00110 1.94121 A35 1.79643 -0.00005 0.00000 -0.00228 -0.00276 1.79366 D1 3.05962 0.00000 0.00000 0.00674 0.00674 3.06637 D2 -1.08762 0.00002 0.00000 0.00675 0.00674 -1.08088 D3 1.05820 -0.00001 0.00000 0.00620 0.00620 1.06439 D4 -1.12197 0.00001 0.00000 0.00707 0.00707 -1.11489 D5 1.01397 0.00003 0.00000 0.00708 0.00707 1.02105 D6 -3.12340 0.00000 0.00000 0.00653 0.00653 -3.11687 D7 0.96421 0.00001 0.00000 0.00675 0.00676 0.97096 D8 3.10015 0.00003 0.00000 0.00676 0.00676 3.10691 D9 -1.03722 0.00000 0.00000 0.00622 0.00621 -1.03101 D10 -0.99800 0.00000 0.00000 -0.00074 -0.00076 -0.99875 D11 -3.01929 0.00000 0.00000 -0.00100 -0.00099 -3.02028 D12 1.11863 -0.00001 0.00000 0.00027 0.00030 1.11893 D13 1.15704 0.00001 0.00000 -0.00063 -0.00063 1.15640 D14 -0.86426 0.00001 0.00000 -0.00089 -0.00086 -0.86512 D15 -3.00952 0.00000 0.00000 0.00039 0.00043 -3.00910 D16 -3.07878 -0.00001 0.00000 -0.00115 -0.00117 -3.07995 D17 1.18311 0.00000 0.00000 -0.00141 -0.00140 1.18171 D18 -0.96215 -0.00002 0.00000 -0.00013 -0.00011 -0.96226 D19 3.11276 -0.00009 0.00000 -0.00159 -0.00152 3.11124 D20 1.07169 -0.00005 0.00000 -0.00160 -0.00153 1.07016 D21 -0.98867 -0.00001 0.00000 -0.00051 -0.00039 -0.98906 D22 -1.02588 0.00001 0.00000 0.00015 0.00011 -1.02577 D23 3.10236 0.00003 0.00000 0.00053 0.00050 3.10286 D24 0.92553 0.00000 0.00000 0.00030 0.00028 0.92581 D25 1.08746 0.00001 0.00000 0.00134 0.00135 1.08882 D26 -1.06748 0.00003 0.00000 0.00173 0.00174 -1.06573 D27 3.03888 0.00000 0.00000 0.00150 0.00152 3.04040 D28 3.10840 0.00001 0.00000 0.00163 0.00161 3.11001 D29 0.95346 0.00002 0.00000 0.00201 0.00200 0.95546 D30 -1.22337 0.00000 0.00000 0.00179 0.00178 -1.22160 D31 1.05501 0.00000 0.00000 -0.00073 -0.00072 1.05429 D32 -3.13676 0.00000 0.00000 -0.00078 -0.00077 -3.13753 D33 -1.03688 0.00000 0.00000 -0.00057 -0.00055 -1.03743 D34 -1.10593 0.00000 0.00000 -0.00099 -0.00099 -1.10692 D35 0.98550 0.00000 0.00000 -0.00104 -0.00104 0.98445 D36 3.08537 0.00000 0.00000 -0.00082 -0.00083 3.08454 D37 -3.04751 -0.00001 0.00000 -0.00125 -0.00126 -3.04876 D38 -0.95608 -0.00001 0.00000 -0.00130 -0.00131 -0.95739 D39 1.14379 -0.00001 0.00000 -0.00108 -0.00109 1.14270 D40 1.03279 0.00005 0.00000 0.00063 0.00050 1.03329 D41 3.08513 0.00005 0.00000 0.00124 0.00117 3.08629 D42 -1.16106 0.00005 0.00000 0.00112 0.00105 -1.16001 D43 1.55916 0.00003 0.00000 0.01610 0.01601 1.57516 D44 -0.30203 -0.00011 0.00000 -0.11530 -0.11528 -0.41731 D45 0.27766 0.00010 0.00000 0.11514 0.11512 0.39278 D46 -1.55273 0.00001 0.00000 -0.01528 -0.01520 -1.56793 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020664 0.001800 NO RMS Displacement 0.003702 0.001200 NO Predicted change in Energy=-1.343942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992026 -1.499056 -0.535384 2 1 0 -1.427439 -1.536202 -1.465993 3 1 0 -1.983258 -2.488766 -0.080435 4 1 0 -3.021358 -1.238541 -0.774100 5 6 0 -1.400870 -0.488616 0.425843 6 1 0 -2.023882 -0.410883 1.320425 7 6 0 0.029726 -0.781585 0.868789 8 1 0 0.048115 -1.773340 1.323848 9 1 0 0.317975 -0.074798 1.645777 10 6 0 1.068690 -0.742507 -0.245543 11 1 0 0.824194 -1.464434 -1.025688 12 6 0 2.475557 -0.988258 0.266349 13 1 0 2.534659 -1.971340 0.732955 14 1 0 3.190555 -0.949327 -0.553394 15 1 0 2.745935 -0.234908 1.004251 16 8 0 -1.494692 0.772452 -0.260316 17 8 0 -1.030974 1.786482 0.506443 18 1 0 0.117116 1.823665 0.213114 19 8 0 1.000096 0.498469 -0.974710 20 8 0 1.209543 1.559568 -0.158060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089115 0.000000 3 H 1.089303 1.770899 0.000000 4 H 1.088292 1.762923 1.766886 0.000000 5 C 1.514731 2.162681 2.143851 2.151333 0.000000 6 H 2.151548 3.063693 2.506323 2.463130 1.092915 7 C 2.563970 2.853767 2.804924 3.495283 1.525987 8 H 2.773832 3.164918 2.571055 3.756203 2.134592 9 H 3.481677 3.855553 3.755360 4.285003 2.148002 10 C 3.166126 2.889656 3.520096 4.153784 2.571760 11 H 2.858792 2.295403 3.134414 3.860388 2.830207 12 C 4.567602 4.305187 4.717290 5.600112 3.911747 13 H 4.724681 4.552246 4.619622 5.803235 4.216773 14 H 5.211686 4.743747 5.418663 6.222558 4.717239 15 H 5.139729 5.021208 5.349924 6.118127 4.194629 16 O 2.341528 2.605392 3.302514 2.576583 1.438718 17 O 3.578237 3.884317 4.419165 3.840857 2.306380 18 H 4.006145 4.061251 4.805705 4.494632 2.774198 19 O 3.624348 3.205335 4.315519 4.385150 2.949664 20 O 4.443826 4.271787 5.156454 5.109740 3.369014 6 7 8 9 10 6 H 0.000000 7 C 2.135111 0.000000 8 H 2.479813 1.091327 0.000000 9 H 2.388118 1.089195 1.749716 0.000000 10 C 3.482274 1.524044 2.137095 2.141612 0.000000 11 H 3.837415 2.164834 2.493599 3.053534 1.090680 12 C 4.657187 2.527398 2.761726 2.718895 1.517136 13 H 4.853911 2.776448 2.563447 3.056764 2.148616 14 H 5.566999 3.470099 3.752061 3.721944 2.154033 15 H 4.783523 2.773986 3.122042 2.516382 2.152392 16 O 2.044276 2.452296 3.372074 2.763474 2.977624 17 O 2.544964 2.802025 3.808531 2.565562 3.371922 18 H 3.286824 2.687912 3.765227 2.386845 2.775085 19 O 3.903717 2.445127 3.369087 2.767829 1.440976 20 O 4.064927 2.815561 3.827955 2.592272 2.308039 11 12 13 14 15 11 H 0.000000 12 C 2.150140 0.000000 13 H 2.505088 1.089800 0.000000 14 H 2.467400 1.088447 1.769012 0.000000 15 H 3.053764 1.088641 1.770151 1.770406 0.000000 16 O 3.311598 4.374968 4.975002 5.000196 4.538372 17 O 4.044444 4.478011 5.185197 5.140935 4.312641 18 H 3.584157 3.670420 4.529549 4.209875 3.431372 19 O 1.971428 2.434660 3.372085 2.659273 2.738993 20 O 3.169521 2.876514 3.875197 3.221064 2.632796 16 17 18 19 20 16 O 0.000000 17 O 1.353222 0.000000 18 H 1.981693 1.185553 0.000000 19 O 2.609480 2.824542 1.986636 0.000000 20 O 2.818314 2.347972 1.183602 1.355256 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 -1.976696 -1.508653 -0.543453 2 1 0 -1.408491 -1.540183 -1.472065 3 1 0 -1.961814 -2.498849 -0.089721 4 1 0 -3.007172 -1.255897 -0.785555 5 6 0 -1.396936 -0.494853 0.421170 6 1 0 -2.023754 -0.423149 1.313594 7 6 0 0.034307 -0.777183 0.868907 8 1 0 0.058826 -1.769348 1.322782 9 1 0 0.314214 -0.069161 1.647818 10 6 0 1.076937 -0.728541 -0.241618 11 1 0 0.840912 -1.451357 -1.023547 12 6 0 2.483835 -0.963929 0.275038 13 1 0 2.548955 -1.947117 0.740617 14 1 0 3.201452 -0.918349 -0.542070 15 1 0 2.745646 -0.209435 1.014857 16 8 0 -1.498162 0.766323 -0.263738 17 8 0 -1.045164 1.782965 0.505964 18 1 0 0.103648 1.829511 0.216827 19 8 0 1.001249 0.512796 -0.969468 20 8 0 1.199438 1.574452 -0.150734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1877404 1.4688340 1.0586790 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 527.8918766305 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 = 527.8791586395 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000032 0.000571 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 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) = -497.846477094 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 0.000012171 -0.000011186 -0.000000204 2 1 0.000017640 0.000001473 -0.000009562 3 1 0.000002412 -0.000011715 -0.000001520 4 1 -0.000008605 -0.000006324 0.000005779 5 6 0.000025473 0.000017157 0.000013409 6 1 -0.000011541 0.000020787 -0.000007654 7 6 0.000013329 -0.000052638 0.000033785 8 1 -0.000000722 -0.000013650 0.000003539 9 1 0.000007827 -0.000030244 0.000010180 10 6 -0.000035626 -0.000056168 0.000007629 11 1 -0.000028683 -0.000005459 -0.000007968 12 6 0.000008595 0.000019855 -0.000013829 13 1 -0.000000142 -0.000004810 -0.000004859 14 1 0.000007838 0.000003154 -0.000004409 15 1 0.000003611 0.000006979 0.000001341 16 8 -0.000032162 0.000100993 0.000062472 17 8 -0.000022384 -0.000070455 -0.000187898 18 1 0.000081098 0.000058805 0.000174418 19 8 0.000064680 0.000020143 0.000005202 20 8 -0.000104810 0.000013303 -0.000079849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187898 RMS 0.000047057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097362 RMS 0.000026870 Search for a saddle point. Step number 5 out of a maximum of 111 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 --- -0.10712 0.00104 0.00191 0.00221 0.00448 Eigenvalues --- 0.00545 0.02173 0.03461 0.03641 0.03800 Eigenvalues --- 0.04244 0.04394 0.04454 0.04461 0.04578 Eigenvalues --- 0.04771 0.05403 0.05982 0.06742 0.06903 Eigenvalues --- 0.06983 0.08124 0.08877 0.11634 0.12220 Eigenvalues --- 0.12240 0.13132 0.13760 0.14792 0.15150 Eigenvalues --- 0.16784 0.17847 0.19523 0.20879 0.21343 Eigenvalues --- 0.23971 0.25594 0.25948 0.26344 0.27141 Eigenvalues --- 0.30147 0.30413 0.31024 0.32643 0.32790 Eigenvalues --- 0.33070 0.33181 0.33232 0.33337 0.33471 Eigenvalues --- 0.33816 0.33871 0.33965 0.43814 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67547 -0.67201 0.19161 -0.19024 0.05352 R13 D43 D46 A31 A35 1 -0.05257 -0.03240 -0.03095 0.02854 -0.02786 RFO step: Lambda0=8.933513131D-09 Lambda=-1.42035888D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099849 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 0.00002 0.00000 0.00005 0.00005 2.05818 R2 2.05849 0.00001 0.00000 0.00003 0.00003 2.05851 R3 2.05657 0.00001 0.00000 0.00001 0.00001 2.05658 R4 2.86243 0.00001 0.00000 0.00010 0.00010 2.86253 R5 2.06531 0.00000 0.00000 -0.00003 -0.00003 2.06528 R6 2.88370 0.00001 0.00000 0.00017 0.00017 2.88387 R7 2.71878 0.00007 0.00000 0.00012 0.00012 2.71891 R8 2.06231 0.00001 0.00000 0.00003 0.00003 2.06234 R9 2.05828 -0.00001 0.00000 -0.00001 -0.00001 2.05827 R10 2.88003 0.00000 0.00000 -0.00002 -0.00002 2.88000 R11 2.06109 0.00002 0.00000 0.00003 0.00003 2.06111 R12 2.86697 0.00001 0.00000 0.00001 0.00001 2.86698 R13 2.72305 0.00005 0.00000 0.00024 0.00024 2.72329 R14 2.05942 0.00000 0.00000 0.00002 0.00002 2.05944 R15 2.05687 0.00001 0.00000 0.00002 0.00002 2.05688 R16 2.05723 0.00001 0.00000 0.00003 0.00003 2.05726 R17 2.55722 -0.00008 0.00000 -0.00035 -0.00035 2.55687 R18 2.24037 0.00000 0.00000 -0.00017 -0.00017 2.24020 R19 2.23668 -0.00002 0.00000 0.00009 0.00009 2.23677 R20 2.56106 0.00002 0.00000 -0.00017 -0.00017 2.56090 A1 1.89833 0.00000 0.00000 -0.00006 -0.00006 1.89826 A2 1.88709 0.00001 0.00000 0.00006 0.00006 1.88715 A3 1.94193 -0.00001 0.00000 -0.00014 -0.00014 1.94178 A4 1.89306 -0.00001 0.00000 -0.00003 -0.00003 1.89304 A5 1.91549 0.00001 0.00000 0.00003 0.00003 1.91552 A6 1.92692 0.00001 0.00000 0.00014 0.00014 1.92706 A7 1.92239 0.00003 0.00000 0.00015 0.00015 1.92255 A8 2.00645 -0.00007 0.00000 -0.00060 -0.00060 2.00585 A9 1.83031 0.00000 0.00000 -0.00001 -0.00001 1.83029 A10 1.88649 0.00002 0.00000 0.00031 0.00031 1.88679 A11 1.86592 -0.00002 0.00000 -0.00024 -0.00023 1.86569 A12 1.94749 0.00005 0.00000 0.00040 0.00040 1.94789 A13 1.88736 0.00002 0.00000 -0.00011 -0.00011 1.88725 A14 1.90772 0.00003 0.00000 0.00048 0.00048 1.90820 A15 2.00638 -0.00008 0.00000 -0.00045 -0.00045 2.00593 A16 1.86271 -0.00002 0.00000 -0.00011 -0.00011 1.86260 A17 1.89304 0.00003 0.00000 -0.00003 -0.00003 1.89301 A18 1.90132 0.00002 0.00000 0.00024 0.00024 1.90155 A19 1.93179 -0.00001 0.00000 -0.00021 -0.00021 1.93158 A20 1.96201 0.00002 0.00000 0.00026 0.00026 1.96228 A21 1.93866 0.00001 0.00000 0.00018 0.00018 1.93883 A22 1.91984 0.00001 0.00000 0.00022 0.00022 1.92006 A23 1.76952 0.00000 0.00000 -0.00008 -0.00008 1.76944 A24 1.93305 -0.00003 0.00000 -0.00042 -0.00042 1.93263 A25 1.91864 0.00000 0.00000 0.00008 0.00008 1.91873 A26 1.92756 0.00000 0.00000 -0.00001 -0.00001 1.92755 A27 1.92508 0.00000 0.00000 -0.00006 -0.00006 1.92502 A28 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A29 1.89712 0.00000 0.00000 0.00004 0.00004 1.89716 A30 1.89926 0.00000 0.00000 -0.00005 -0.00005 1.89921 A31 1.94361 0.00006 0.00000 0.00016 0.00016 1.94376 A32 1.78765 0.00004 0.00000 0.00099 0.00097 1.78862 A33 2.87394 -0.00010 0.00000 -0.00015 -0.00017 2.87378 A34 1.94121 0.00009 0.00000 0.00031 0.00031 1.94152 A35 1.79366 0.00002 0.00000 0.00076 0.00075 1.79441 D1 3.06637 0.00000 0.00000 -0.00114 -0.00114 3.06523 D2 -1.08088 -0.00001 0.00000 -0.00105 -0.00105 -1.08193 D3 1.06439 0.00001 0.00000 -0.00093 -0.00093 1.06346 D4 -1.11489 0.00000 0.00000 -0.00129 -0.00129 -1.11618 D5 1.02105 -0.00001 0.00000 -0.00120 -0.00120 1.01984 D6 -3.11687 0.00001 0.00000 -0.00108 -0.00108 -3.11795 D7 0.97096 0.00000 0.00000 -0.00121 -0.00121 0.96975 D8 3.10691 -0.00001 0.00000 -0.00113 -0.00113 3.10578 D9 -1.03101 0.00001 0.00000 -0.00101 -0.00101 -1.03202 D10 -0.99875 0.00001 0.00000 0.00150 0.00150 -0.99725 D11 -3.02028 0.00000 0.00000 0.00144 0.00144 -3.01884 D12 1.11893 0.00001 0.00000 0.00108 0.00108 1.12002 D13 1.15640 0.00000 0.00000 0.00152 0.00152 1.15793 D14 -0.86512 0.00000 0.00000 0.00146 0.00146 -0.86366 D15 -3.00910 0.00001 0.00000 0.00110 0.00110 -3.00800 D16 -3.07995 0.00002 0.00000 0.00165 0.00165 -3.07830 D17 1.18171 0.00001 0.00000 0.00158 0.00158 1.18330 D18 -0.96226 0.00002 0.00000 0.00123 0.00123 -0.96104 D19 3.11124 0.00005 0.00000 -0.00082 -0.00082 3.11042 D20 1.07016 0.00002 0.00000 -0.00088 -0.00088 1.06927 D21 -0.98906 -0.00001 0.00000 -0.00133 -0.00133 -0.99039 D22 -1.02577 0.00000 0.00000 0.00040 0.00040 -1.02537 D23 3.10286 -0.00002 0.00000 0.00008 0.00008 3.10294 D24 0.92581 0.00000 0.00000 0.00029 0.00029 0.92609 D25 1.08882 0.00000 0.00000 -0.00007 -0.00007 1.08874 D26 -1.06573 -0.00002 0.00000 -0.00040 -0.00040 -1.06613 D27 3.04040 0.00000 0.00000 -0.00018 -0.00018 3.04021 D28 3.11001 0.00000 0.00000 -0.00009 -0.00009 3.10992 D29 0.95546 -0.00002 0.00000 -0.00041 -0.00041 0.95505 D30 -1.22160 0.00000 0.00000 -0.00020 -0.00020 -1.22180 D31 1.05429 0.00000 0.00000 0.00005 0.00005 1.05434 D32 -3.13753 0.00000 0.00000 0.00009 0.00009 -3.13743 D33 -1.03743 0.00000 0.00000 -0.00001 -0.00001 -1.03745 D34 -1.10692 0.00000 0.00000 -0.00003 -0.00003 -1.10695 D35 0.98445 0.00000 0.00000 0.00001 0.00001 0.98446 D36 3.08454 0.00000 0.00000 -0.00010 -0.00010 3.08445 D37 -3.04876 0.00001 0.00000 0.00017 0.00017 -3.04860 D38 -0.95739 0.00000 0.00000 0.00021 0.00021 -0.95718 D39 1.14270 0.00000 0.00000 0.00010 0.00010 1.14280 D40 1.03329 -0.00003 0.00000 -0.00089 -0.00089 1.03240 D41 3.08629 -0.00004 0.00000 -0.00110 -0.00110 3.08519 D42 -1.16001 -0.00004 0.00000 -0.00106 -0.00106 -1.16107 D43 1.57516 0.00000 0.00000 -0.00262 -0.00263 1.57254 D44 -0.41731 0.00003 0.00000 0.01951 0.01951 -0.39781 D45 0.39278 -0.00002 0.00000 -0.01823 -0.01823 0.37455 D46 -1.56793 -0.00004 0.00000 0.00166 0.00167 -1.56626 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-7.057194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991650 -1.499392 -0.534979 2 1 0 -1.427135 -1.536634 -1.465659 3 1 0 -1.982120 -2.488900 -0.079570 4 1 0 -3.021213 -1.239728 -0.773644 5 6 0 -1.400809 -0.488070 0.425600 6 1 0 -2.024178 -0.409223 1.319818 7 6 0 0.029624 -0.781571 0.869027 8 1 0 0.047532 -1.773657 1.323422 9 1 0 0.318120 -0.075531 1.646591 10 6 0 1.068512 -0.742332 -0.245356 11 1 0 0.823412 -1.463740 -1.025812 12 6 0 2.475497 -0.988602 0.265972 13 1 0 2.534641 -1.971906 0.732124 14 1 0 3.190242 -0.949390 -0.553991 15 1 0 2.746233 -0.235571 1.004091 16 8 0 -1.494302 0.772427 -0.261789 17 8 0 -1.031897 1.787278 0.504349 18 1 0 0.117197 1.823534 0.215224 19 8 0 1.000559 0.499089 -0.974080 20 8 0 1.209396 1.559994 -0.157166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089142 0.000000 3 H 1.089319 1.770893 0.000000 4 H 1.088296 1.762987 1.766885 0.000000 5 C 1.514786 2.162647 2.143931 2.151485 0.000000 6 H 2.151696 3.063722 2.507012 2.463006 1.092900 7 C 2.563600 2.853598 2.803912 3.495123 1.526076 8 H 2.772569 3.163826 2.568940 3.754992 2.134598 9 H 3.481617 3.855753 3.754342 4.285328 2.148423 10 C 3.165692 2.889344 3.519139 4.153594 2.571454 11 H 2.857754 2.294284 3.133263 3.859393 2.829432 12 C 4.567037 4.304581 4.715999 5.599794 3.911746 13 H 4.723995 4.551416 4.618145 5.802667 4.217048 14 H 5.211033 4.743012 5.417426 6.222116 4.717008 15 H 5.139408 5.020900 5.348752 6.118179 4.194802 16 O 2.341612 2.604914 3.302639 2.577251 1.438783 17 O 3.578202 3.884010 4.419230 3.841017 2.306406 18 H 4.006479 4.062149 4.805322 4.495670 2.773466 19 O 3.624920 3.206168 4.315623 4.386150 2.949603 20 O 4.444016 4.272301 5.156097 5.110435 3.368583 6 7 8 9 10 6 H 0.000000 7 C 2.135405 0.000000 8 H 2.480660 1.091343 0.000000 9 H 2.388407 1.089187 1.749653 0.000000 10 C 3.482163 1.524033 2.137076 2.141769 0.000000 11 H 3.837023 2.164686 2.493379 3.053552 1.090694 12 C 4.657611 2.527614 2.762160 2.719206 1.517139 13 H 4.854914 2.776824 2.564108 3.057034 2.148687 14 H 5.567146 3.470252 3.752429 3.722267 2.154035 15 H 4.784000 2.774225 3.122606 2.516774 2.152365 16 O 2.044149 2.452754 3.372342 2.765107 2.977042 17 O 2.544451 2.803356 3.810027 2.568525 3.372344 18 H 3.284938 2.687322 3.764670 2.386551 2.775032 19 O 3.903336 2.445373 3.369296 2.768362 1.441105 20 O 4.063901 2.815645 3.828223 2.592846 2.308318 11 12 13 14 15 11 H 0.000000 12 C 2.150313 0.000000 13 H 2.505370 1.089809 0.000000 14 H 2.467601 1.088456 1.769023 0.000000 15 H 3.053874 1.088657 1.770197 1.770396 0.000000 16 O 3.309980 4.374821 4.975099 4.999499 4.538794 17 O 4.043845 4.479302 5.186863 5.141585 4.314618 18 H 3.584002 3.670458 4.529524 4.210036 3.431334 19 O 1.971485 2.434419 3.371996 2.658811 2.738661 20 O 3.169620 2.877046 3.875748 3.221525 2.633332 16 17 18 19 20 16 O 0.000000 17 O 1.353037 0.000000 18 H 1.982245 1.185464 0.000000 19 O 2.608909 2.824192 1.987191 0.000000 20 O 2.818012 2.347904 1.183649 1.355168 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 -1.976001 -1.509514 -0.542997 2 1 0 -1.408028 -1.540684 -1.471795 3 1 0 -1.960013 -2.499647 -0.089129 4 1 0 -3.006813 -1.257808 -0.784778 5 6 0 -1.396654 -0.494995 0.421204 6 1 0 -2.023691 -0.422640 1.313403 7 6 0 0.034587 -0.777624 0.869065 8 1 0 0.058978 -1.770264 1.321945 9 1 0 0.314698 -0.070528 1.648732 10 6 0 1.076922 -0.728180 -0.241687 11 1 0 0.840339 -1.450287 -1.024121 12 6 0 2.484101 -0.963878 0.274069 13 1 0 2.549616 -1.947422 0.738862 14 1 0 3.201301 -0.917559 -0.543376 15 1 0 2.746208 -0.209872 1.014306 16 8 0 -1.498006 0.765812 -0.264501 17 8 0 -1.046454 1.783135 0.504825 18 1 0 0.103289 1.829156 0.219698 19 8 0 1.001405 0.513825 -0.968670 20 8 0 1.198852 1.575066 -0.149363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1874184 1.4691245 1.0585197 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 527.8874233562 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 = 527.8747046796 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000020 -0.000151 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 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) = -497.846477779 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 -0.000001685 0.000000494 -0.000000303 2 1 -0.000001650 0.000000701 0.000000768 3 1 -0.000000141 0.000000693 -0.000001000 4 1 0.000000295 0.000000252 0.000000178 5 6 -0.000000183 -0.000001590 -0.000000956 6 1 0.000001651 -0.000001894 0.000000906 7 6 -0.000000986 0.000000623 -0.000003537 8 1 0.000000654 -0.000000257 -0.000001720 9 1 -0.000000421 0.000001832 -0.000000168 10 6 0.000001167 0.000006983 -0.000001421 11 1 0.000001079 0.000001419 -0.000000505 12 6 -0.000001092 -0.000000602 -0.000000321 13 1 0.000000321 0.000000277 -0.000001801 14 1 -0.000000746 0.000000902 -0.000001142 15 1 0.000000136 -0.000000767 -0.000000979 16 8 0.000000327 -0.000011977 -0.000003137 17 8 0.000001059 0.000011564 0.000018344 18 1 -0.000001345 -0.000009305 -0.000012968 19 8 -0.000004462 -0.000003383 0.000002321 20 8 0.000006021 0.000004035 0.000007440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018344 RMS 0.000004342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010868 RMS 0.000002321 Search for a saddle point. Step number 6 out of a maximum of 111 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 --- -0.10712 0.00103 0.00192 0.00221 0.00451 Eigenvalues --- 0.00545 0.02174 0.03461 0.03641 0.03801 Eigenvalues --- 0.04244 0.04394 0.04454 0.04461 0.04577 Eigenvalues --- 0.04771 0.05402 0.05981 0.06743 0.06902 Eigenvalues --- 0.06985 0.08125 0.08879 0.11634 0.12220 Eigenvalues --- 0.12240 0.13132 0.13760 0.14792 0.15150 Eigenvalues --- 0.16785 0.17847 0.19522 0.20878 0.21343 Eigenvalues --- 0.23971 0.25594 0.25949 0.26345 0.27141 Eigenvalues --- 0.30148 0.30416 0.31017 0.32643 0.32791 Eigenvalues --- 0.33070 0.33182 0.33232 0.33337 0.33472 Eigenvalues --- 0.33816 0.33872 0.33963 0.43786 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67546 -0.67201 0.19168 -0.19028 0.05358 R13 D43 D46 A31 A35 1 -0.05264 -0.03218 -0.03070 0.02863 -0.02774 RFO step: Lambda0=8.568909471D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006770 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 R2 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R4 2.86253 0.00000 0.00000 0.00000 0.00000 2.86253 R5 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 R6 2.88387 0.00000 0.00000 -0.00001 -0.00001 2.88385 R7 2.71891 -0.00001 0.00000 -0.00002 -0.00002 2.71889 R8 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R9 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R10 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 R13 2.72329 -0.00001 0.00000 -0.00003 -0.00003 2.72327 R14 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R16 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R17 2.55687 0.00001 0.00000 0.00005 0.00005 2.55692 R18 2.24020 0.00000 0.00000 -0.00001 -0.00001 2.24019 R19 2.23677 0.00000 0.00000 0.00000 0.00000 2.23677 R20 2.56090 0.00000 0.00000 0.00001 0.00001 2.56090 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89827 A2 1.88715 0.00000 0.00000 0.00000 0.00000 1.88715 A3 1.94178 0.00000 0.00000 0.00001 0.00001 1.94179 A4 1.89304 0.00000 0.00000 0.00000 0.00000 1.89304 A5 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A6 1.92706 0.00000 0.00000 -0.00001 -0.00001 1.92705 A7 1.92255 0.00000 0.00000 -0.00001 -0.00001 1.92254 A8 2.00585 0.00001 0.00000 0.00004 0.00004 2.00589 A9 1.83029 0.00000 0.00000 0.00000 0.00000 1.83030 A10 1.88679 0.00000 0.00000 -0.00002 -0.00002 1.88677 A11 1.86569 0.00000 0.00000 0.00001 0.00001 1.86570 A12 1.94789 0.00000 0.00000 -0.00002 -0.00002 1.94787 A13 1.88725 0.00000 0.00000 0.00001 0.00001 1.88725 A14 1.90820 0.00000 0.00000 -0.00004 -0.00004 1.90816 A15 2.00593 0.00001 0.00000 0.00004 0.00004 2.00597 A16 1.86260 0.00000 0.00000 0.00001 0.00001 1.86262 A17 1.89301 0.00000 0.00000 -0.00001 -0.00001 1.89300 A18 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A19 1.93158 0.00000 0.00000 0.00001 0.00001 1.93159 A20 1.96228 0.00000 0.00000 -0.00002 -0.00002 1.96225 A21 1.93883 0.00000 0.00000 0.00001 0.00001 1.93884 A22 1.92006 0.00000 0.00000 -0.00001 -0.00001 1.92005 A23 1.76944 0.00000 0.00000 0.00000 0.00000 1.76944 A24 1.93263 0.00000 0.00000 0.00002 0.00002 1.93265 A25 1.91873 0.00000 0.00000 0.00000 0.00000 1.91872 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A28 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A29 1.89716 0.00000 0.00000 0.00000 0.00000 1.89716 A30 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A31 1.94376 0.00000 0.00000 0.00000 0.00000 1.94376 A32 1.78862 0.00000 0.00000 -0.00008 -0.00008 1.78854 A33 2.87378 0.00001 0.00000 0.00010 0.00010 2.87387 A34 1.94152 0.00000 0.00000 -0.00001 -0.00001 1.94152 A35 1.79441 0.00000 0.00000 -0.00007 -0.00007 1.79434 D1 3.06523 0.00000 0.00000 0.00009 0.00009 3.06532 D2 -1.08193 0.00000 0.00000 0.00008 0.00008 -1.08185 D3 1.06346 0.00000 0.00000 0.00008 0.00008 1.06355 D4 -1.11618 0.00000 0.00000 0.00010 0.00010 -1.11609 D5 1.01984 0.00000 0.00000 0.00009 0.00009 1.01993 D6 -3.11795 0.00000 0.00000 0.00009 0.00009 -3.11786 D7 0.96975 0.00000 0.00000 0.00009 0.00009 0.96984 D8 3.10578 0.00000 0.00000 0.00008 0.00008 3.10586 D9 -1.03202 0.00000 0.00000 0.00008 0.00008 -1.03193 D10 -0.99725 0.00000 0.00000 -0.00006 -0.00006 -0.99731 D11 -3.01884 0.00000 0.00000 -0.00006 -0.00006 -3.01890 D12 1.12002 0.00000 0.00000 -0.00004 -0.00004 1.11998 D13 1.15793 0.00000 0.00000 -0.00007 -0.00007 1.15786 D14 -0.86366 0.00000 0.00000 -0.00007 -0.00007 -0.86373 D15 -3.00800 0.00000 0.00000 -0.00004 -0.00004 -3.00804 D16 -3.07830 0.00000 0.00000 -0.00008 -0.00008 -3.07838 D17 1.18330 0.00000 0.00000 -0.00008 -0.00008 1.18322 D18 -0.96104 0.00000 0.00000 -0.00006 -0.00006 -0.96110 D19 3.11042 0.00000 0.00000 0.00005 0.00005 3.11048 D20 1.06927 0.00000 0.00000 0.00006 0.00006 1.06933 D21 -0.99039 0.00000 0.00000 0.00009 0.00009 -0.99030 D22 -1.02537 0.00000 0.00000 -0.00004 -0.00004 -1.02541 D23 3.10294 0.00000 0.00000 -0.00002 -0.00002 3.10292 D24 0.92609 0.00000 0.00000 -0.00003 -0.00003 0.92606 D25 1.08874 0.00000 0.00000 -0.00001 -0.00001 1.08874 D26 -1.06613 0.00000 0.00000 0.00002 0.00002 -1.06612 D27 3.04021 0.00000 0.00000 0.00000 0.00000 3.04021 D28 3.10992 0.00000 0.00000 -0.00001 -0.00001 3.10992 D29 0.95505 0.00000 0.00000 0.00002 0.00002 0.95506 D30 -1.22180 0.00000 0.00000 0.00000 0.00000 -1.22179 D31 1.05434 0.00000 0.00000 -0.00001 -0.00001 1.05433 D32 -3.13743 0.00000 0.00000 -0.00001 -0.00001 -3.13744 D33 -1.03745 0.00000 0.00000 0.00000 0.00000 -1.03745 D34 -1.10695 0.00000 0.00000 0.00001 0.00001 -1.10694 D35 0.98446 0.00000 0.00000 0.00001 0.00001 0.98447 D36 3.08445 0.00000 0.00000 0.00001 0.00001 3.08446 D37 -3.04860 0.00000 0.00000 0.00000 0.00000 -3.04859 D38 -0.95718 0.00000 0.00000 0.00000 0.00000 -0.95718 D39 1.14280 0.00000 0.00000 0.00000 0.00000 1.14281 D40 1.03240 0.00000 0.00000 0.00006 0.00006 1.03246 D41 3.08519 0.00000 0.00000 0.00007 0.00007 3.08527 D42 -1.16107 0.00000 0.00000 0.00007 0.00007 -1.16100 D43 1.57254 0.00000 0.00000 0.00012 0.00012 1.57266 D44 -0.39781 0.00000 0.00000 -0.00102 -0.00102 -0.39882 D45 0.37455 0.00000 0.00000 0.00093 0.00093 0.37547 D46 -1.56626 0.00000 0.00000 -0.00004 -0.00004 -1.56630 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-3.559550D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5148 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5261 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4388 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,10) 1.524 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5171 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4411 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.353 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1855 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1836 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3552 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1257 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.256 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4631 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7513 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4122 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1539 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.9268 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.8682 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1053 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.896 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6059 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1312 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.3317 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.9314 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7194 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4615 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9509 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6714 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.4301 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.087 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0113 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.3814 -DE/DX = 0.0 ! ! A24 A(12,10,19) 110.7316 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.935 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4407 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2955 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6081 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6993 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8166 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3695 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.4805 -DE/DX = 0.0 ! ! A33 A(17,18,20) 164.6552 -DE/DX = 0.0 ! ! A34 A(10,19,20) 111.241 -DE/DX = 0.0 ! ! A35 A(18,20,19) 102.8123 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 175.6248 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -61.9899 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.932 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.9526 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.4326 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.6454 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 55.5626 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.9479 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.1302 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -57.1381 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -172.9666 -DE/DX = 0.0 ! ! D12 D(1,5,7,10) 64.1721 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 66.3442 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -49.4843 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -172.3456 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -176.3736 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 67.7978 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -55.0634 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 178.2141 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 61.2649 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -56.7452 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -58.7496 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 177.7852 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 53.0613 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 62.3805 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -61.0848 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 174.1913 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 178.1854 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 54.7201 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -70.0038 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.4092 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -179.7616 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -59.4413 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.4236 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 56.4056 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 176.7258 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -174.6716 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -54.8425 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 65.4778 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 59.1519 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 176.7686 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -66.5244 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 90.0997 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -22.7926 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 21.4599 -DE/DX = 0.0 ! ! D46 D(10,19,20,18) -89.7402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991650 -1.499392 -0.534979 2 1 0 -1.427135 -1.536634 -1.465659 3 1 0 -1.982120 -2.488900 -0.079570 4 1 0 -3.021213 -1.239728 -0.773644 5 6 0 -1.400809 -0.488070 0.425600 6 1 0 -2.024178 -0.409223 1.319818 7 6 0 0.029624 -0.781571 0.869027 8 1 0 0.047532 -1.773657 1.323422 9 1 0 0.318120 -0.075531 1.646591 10 6 0 1.068512 -0.742332 -0.245356 11 1 0 0.823412 -1.463740 -1.025812 12 6 0 2.475497 -0.988602 0.265972 13 1 0 2.534641 -1.971906 0.732124 14 1 0 3.190242 -0.949390 -0.553991 15 1 0 2.746233 -0.235571 1.004091 16 8 0 -1.494302 0.772427 -0.261789 17 8 0 -1.031897 1.787278 0.504349 18 1 0 0.117197 1.823534 0.215224 19 8 0 1.000559 0.499089 -0.974080 20 8 0 1.209396 1.559994 -0.157166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089142 0.000000 3 H 1.089319 1.770893 0.000000 4 H 1.088296 1.762987 1.766885 0.000000 5 C 1.514786 2.162647 2.143931 2.151485 0.000000 6 H 2.151696 3.063722 2.507012 2.463006 1.092900 7 C 2.563600 2.853598 2.803912 3.495123 1.526076 8 H 2.772569 3.163826 2.568940 3.754992 2.134598 9 H 3.481617 3.855753 3.754342 4.285328 2.148423 10 C 3.165692 2.889344 3.519139 4.153594 2.571454 11 H 2.857754 2.294284 3.133263 3.859393 2.829432 12 C 4.567037 4.304581 4.715999 5.599794 3.911746 13 H 4.723995 4.551416 4.618145 5.802667 4.217048 14 H 5.211033 4.743012 5.417426 6.222116 4.717008 15 H 5.139408 5.020900 5.348752 6.118179 4.194802 16 O 2.341612 2.604914 3.302639 2.577251 1.438783 17 O 3.578202 3.884010 4.419230 3.841017 2.306406 18 H 4.006479 4.062149 4.805322 4.495670 2.773466 19 O 3.624920 3.206168 4.315623 4.386150 2.949603 20 O 4.444016 4.272301 5.156097 5.110435 3.368583 6 7 8 9 10 6 H 0.000000 7 C 2.135405 0.000000 8 H 2.480660 1.091343 0.000000 9 H 2.388407 1.089187 1.749653 0.000000 10 C 3.482163 1.524033 2.137076 2.141769 0.000000 11 H 3.837023 2.164686 2.493379 3.053552 1.090694 12 C 4.657611 2.527614 2.762160 2.719206 1.517139 13 H 4.854914 2.776824 2.564108 3.057034 2.148687 14 H 5.567146 3.470252 3.752429 3.722267 2.154035 15 H 4.784000 2.774225 3.122606 2.516774 2.152365 16 O 2.044149 2.452754 3.372342 2.765107 2.977042 17 O 2.544451 2.803356 3.810027 2.568525 3.372344 18 H 3.284938 2.687322 3.764670 2.386551 2.775032 19 O 3.903336 2.445373 3.369296 2.768362 1.441105 20 O 4.063901 2.815645 3.828223 2.592846 2.308318 11 12 13 14 15 11 H 0.000000 12 C 2.150313 0.000000 13 H 2.505370 1.089809 0.000000 14 H 2.467601 1.088456 1.769023 0.000000 15 H 3.053874 1.088657 1.770197 1.770396 0.000000 16 O 3.309980 4.374821 4.975099 4.999499 4.538794 17 O 4.043845 4.479302 5.186863 5.141585 4.314618 18 H 3.584002 3.670458 4.529524 4.210036 3.431334 19 O 1.971485 2.434419 3.371996 2.658811 2.738661 20 O 3.169620 2.877046 3.875748 3.221525 2.633332 16 17 18 19 20 16 O 0.000000 17 O 1.353037 0.000000 18 H 1.982245 1.185464 0.000000 19 O 2.608909 2.824192 1.987191 0.000000 20 O 2.818012 2.347904 1.183649 1.355168 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 -1.976001 -1.509514 -0.542997 2 1 0 -1.408028 -1.540684 -1.471795 3 1 0 -1.960013 -2.499647 -0.089129 4 1 0 -3.006813 -1.257808 -0.784778 5 6 0 -1.396654 -0.494995 0.421204 6 1 0 -2.023691 -0.422640 1.313403 7 6 0 0.034587 -0.777624 0.869065 8 1 0 0.058978 -1.770264 1.321945 9 1 0 0.314698 -0.070528 1.648732 10 6 0 1.076922 -0.728180 -0.241687 11 1 0 0.840339 -1.450287 -1.024121 12 6 0 2.484101 -0.963878 0.274069 13 1 0 2.549616 -1.947422 0.738862 14 1 0 3.201301 -0.917559 -0.543376 15 1 0 2.746208 -0.209872 1.014306 16 8 0 -1.498006 0.765812 -0.264501 17 8 0 -1.046454 1.783135 0.504825 18 1 0 0.103289 1.829156 0.219698 19 8 0 1.001405 0.513825 -0.968670 20 8 0 1.198852 1.575066 -0.149363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1874184 1.4691245 1.0585197 ********************************************************************** 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 -- -19.35110 -19.35071 -19.31120 -19.31107 -10.36119 Alpha occ. eigenvalues -- -10.36101 -10.30545 -10.29526 -10.29013 -1.28672 Alpha occ. eigenvalues -- -1.26347 -1.02610 -0.98193 -0.90618 -0.85284 Alpha occ. eigenvalues -- -0.81005 -0.72812 -0.70318 -0.65383 -0.61829 Alpha occ. eigenvalues -- -0.60426 -0.58032 -0.57027 -0.56383 -0.54241 Alpha occ. eigenvalues -- -0.51175 -0.49999 -0.48838 -0.48555 -0.48433 Alpha occ. eigenvalues -- -0.46311 -0.43852 -0.42845 -0.40940 -0.38257 Alpha occ. eigenvalues -- -0.36709 -0.33483 Alpha virt. eigenvalues -- 0.02464 0.03351 0.03478 0.04379 0.05159 Alpha virt. eigenvalues -- 0.05491 0.05774 0.06557 0.06907 0.07856 Alpha virt. eigenvalues -- 0.08082 0.09994 0.10495 0.10612 0.11043 Alpha virt. eigenvalues -- 0.11185 0.12145 0.12286 0.12464 0.13614 Alpha virt. eigenvalues -- 0.13647 0.14113 0.14549 0.14839 0.15596 Alpha virt. eigenvalues -- 0.15678 0.15824 0.16120 0.16841 0.17768 Alpha virt. eigenvalues -- 0.18373 0.19215 0.19449 0.20615 0.20911 Alpha virt. eigenvalues -- 0.21238 0.21735 0.22265 0.22819 0.23279 Alpha virt. eigenvalues -- 0.23363 0.24277 0.24624 0.24781 0.25206 Alpha virt. eigenvalues -- 0.25948 0.26773 0.27598 0.28156 0.28639 Alpha virt. eigenvalues -- 0.28818 0.29120 0.29300 0.29846 0.30884 Alpha virt. eigenvalues -- 0.31089 0.31644 0.32387 0.32876 0.33693 Alpha virt. eigenvalues -- 0.33787 0.34202 0.35211 0.35367 0.35744 Alpha virt. eigenvalues -- 0.36060 0.36934 0.37278 0.37554 0.37929 Alpha virt. eigenvalues -- 0.38662 0.39016 0.39696 0.39891 0.40366 Alpha virt. eigenvalues -- 0.40919 0.41388 0.41719 0.42068 0.42561 Alpha virt. eigenvalues -- 0.42864 0.43803 0.43963 0.44684 0.44981 Alpha virt. eigenvalues -- 0.45308 0.45960 0.46756 0.47421 0.47929 Alpha virt. eigenvalues -- 0.48166 0.49106 0.49652 0.50295 0.50566 Alpha virt. eigenvalues -- 0.51108 0.51804 0.51852 0.52275 0.52594 Alpha virt. eigenvalues -- 0.53648 0.54029 0.54316 0.55374 0.55725 Alpha virt. eigenvalues -- 0.56065 0.56862 0.57483 0.57693 0.58004 Alpha virt. eigenvalues -- 0.58396 0.60019 0.60488 0.61047 0.61461 Alpha virt. eigenvalues -- 0.61550 0.62940 0.63546 0.63662 0.64543 Alpha virt. eigenvalues -- 0.65247 0.67121 0.67175 0.67429 0.68351 Alpha virt. eigenvalues -- 0.70221 0.71003 0.71634 0.73089 0.73904 Alpha virt. eigenvalues -- 0.74536 0.75280 0.75664 0.76363 0.77047 Alpha virt. eigenvalues -- 0.77885 0.77956 0.78868 0.80167 0.80993 Alpha virt. eigenvalues -- 0.81209 0.81485 0.82421 0.82724 0.83804 Alpha virt. eigenvalues -- 0.84118 0.84464 0.85221 0.85605 0.86440 Alpha virt. eigenvalues -- 0.87632 0.88680 0.89206 0.89662 0.90079 Alpha virt. eigenvalues -- 0.90627 0.91355 0.91648 0.92349 0.93282 Alpha virt. eigenvalues -- 0.94105 0.94234 0.95231 0.95883 0.95988 Alpha virt. eigenvalues -- 0.96600 0.97177 0.98167 0.98820 0.98932 Alpha virt. eigenvalues -- 1.00167 1.00585 1.00846 1.01539 1.02511 Alpha virt. eigenvalues -- 1.03725 1.03872 1.04873 1.05463 1.06446 Alpha virt. eigenvalues -- 1.07349 1.07982 1.08342 1.09169 1.09724 Alpha virt. eigenvalues -- 1.10264 1.11496 1.11826 1.12359 1.12776 Alpha virt. eigenvalues -- 1.13782 1.14425 1.14691 1.15467 1.16715 Alpha virt. eigenvalues -- 1.17303 1.17846 1.18312 1.18812 1.19400 Alpha virt. eigenvalues -- 1.20797 1.21733 1.21972 1.23011 1.23597 Alpha virt. eigenvalues -- 1.24184 1.24717 1.25621 1.26970 1.28684 Alpha virt. eigenvalues -- 1.29572 1.30055 1.30550 1.30885 1.31081 Alpha virt. eigenvalues -- 1.32896 1.33162 1.33773 1.34634 1.35817 Alpha virt. eigenvalues -- 1.36807 1.37212 1.38277 1.39098 1.39473 Alpha virt. eigenvalues -- 1.40642 1.40779 1.43031 1.44401 1.44757 Alpha virt. eigenvalues -- 1.45122 1.45883 1.46774 1.48286 1.48956 Alpha virt. eigenvalues -- 1.49042 1.49558 1.50410 1.51364 1.52662 Alpha virt. eigenvalues -- 1.53537 1.53734 1.54704 1.54935 1.55370 Alpha virt. eigenvalues -- 1.56362 1.56687 1.57134 1.58318 1.58671 Alpha virt. eigenvalues -- 1.59108 1.60023 1.60910 1.61309 1.62347 Alpha virt. eigenvalues -- 1.63138 1.63996 1.64799 1.65428 1.66514 Alpha virt. eigenvalues -- 1.67421 1.68212 1.69202 1.70029 1.70645 Alpha virt. eigenvalues -- 1.71204 1.71869 1.72643 1.73268 1.74181 Alpha virt. eigenvalues -- 1.75241 1.76194 1.76611 1.76946 1.77996 Alpha virt. eigenvalues -- 1.79431 1.80436 1.81089 1.81284 1.82244 Alpha virt. eigenvalues -- 1.82866 1.83818 1.84919 1.85672 1.86658 Alpha virt. eigenvalues -- 1.87646 1.88886 1.89588 1.90322 1.91361 Alpha virt. eigenvalues -- 1.91626 1.92242 1.93313 1.95564 1.96067 Alpha virt. eigenvalues -- 1.97565 1.98780 1.99864 2.00943 2.01307 Alpha virt. eigenvalues -- 2.03461 2.04123 2.04179 2.05257 2.06008 Alpha virt. eigenvalues -- 2.07504 2.09299 2.09623 2.11234 2.12386 Alpha virt. eigenvalues -- 2.13212 2.14030 2.15040 2.15945 2.17481 Alpha virt. eigenvalues -- 2.18655 2.19804 2.20159 2.22015 2.23363 Alpha virt. eigenvalues -- 2.24586 2.25984 2.26597 2.27224 2.28660 Alpha virt. eigenvalues -- 2.29338 2.30385 2.32008 2.32612 2.34096 Alpha virt. eigenvalues -- 2.35849 2.36736 2.37950 2.39153 2.41260 Alpha virt. eigenvalues -- 2.41728 2.42486 2.43082 2.45905 2.46692 Alpha virt. eigenvalues -- 2.48082 2.50918 2.53374 2.53654 2.54398 Alpha virt. eigenvalues -- 2.56223 2.57148 2.58075 2.61484 2.63204 Alpha virt. eigenvalues -- 2.64486 2.65423 2.67162 2.68182 2.69678 Alpha virt. eigenvalues -- 2.73802 2.74394 2.76448 2.78048 2.79770 Alpha virt. eigenvalues -- 2.81185 2.83072 2.84696 2.86992 2.88729 Alpha virt. eigenvalues -- 2.89861 2.92056 2.95493 2.96240 2.97902 Alpha virt. eigenvalues -- 3.00017 3.00396 3.02013 3.02955 3.04386 Alpha virt. eigenvalues -- 3.06282 3.09920 3.11399 3.14167 3.16123 Alpha virt. eigenvalues -- 3.17174 3.17984 3.19753 3.21656 3.22980 Alpha virt. eigenvalues -- 3.24911 3.25890 3.29039 3.29307 3.30533 Alpha virt. eigenvalues -- 3.32168 3.34768 3.36193 3.37554 3.38132 Alpha virt. eigenvalues -- 3.39132 3.41209 3.41577 3.42728 3.43379 Alpha virt. eigenvalues -- 3.44392 3.46696 3.47362 3.49215 3.50066 Alpha virt. eigenvalues -- 3.51770 3.53495 3.53877 3.54808 3.56098 Alpha virt. eigenvalues -- 3.57024 3.58472 3.60352 3.61342 3.62405 Alpha virt. eigenvalues -- 3.64192 3.64627 3.66140 3.68796 3.69291 Alpha virt. eigenvalues -- 3.70511 3.71168 3.73715 3.74185 3.74886 Alpha virt. eigenvalues -- 3.75413 3.77204 3.78556 3.79135 3.80446 Alpha virt. eigenvalues -- 3.83195 3.83711 3.86096 3.87217 3.88434 Alpha virt. eigenvalues -- 3.89261 3.91562 3.91829 3.93888 3.95645 Alpha virt. eigenvalues -- 3.96380 3.96947 3.99217 4.01458 4.01995 Alpha virt. eigenvalues -- 4.02407 4.02666 4.05193 4.06251 4.07046 Alpha virt. eigenvalues -- 4.08621 4.09136 4.10088 4.10270 4.11912 Alpha virt. eigenvalues -- 4.13913 4.14367 4.15521 4.17041 4.17503 Alpha virt. eigenvalues -- 4.21391 4.22636 4.24458 4.25539 4.26789 Alpha virt. eigenvalues -- 4.30017 4.32386 4.33400 4.34681 4.36383 Alpha virt. eigenvalues -- 4.40022 4.41334 4.43242 4.44005 4.44827 Alpha virt. eigenvalues -- 4.46211 4.47255 4.47704 4.49625 4.50562 Alpha virt. eigenvalues -- 4.52691 4.53459 4.54026 4.56896 4.58141 Alpha virt. eigenvalues -- 4.59662 4.60427 4.61486 4.61847 4.66548 Alpha virt. eigenvalues -- 4.66965 4.67476 4.69520 4.70496 4.73399 Alpha virt. eigenvalues -- 4.75413 4.78356 4.80392 4.81376 4.82153 Alpha virt. eigenvalues -- 4.83861 4.85445 4.88216 4.89089 4.91071 Alpha virt. eigenvalues -- 4.92694 4.93813 4.96193 4.98391 4.99438 Alpha virt. eigenvalues -- 4.99839 5.01271 5.02222 5.03696 5.05575 Alpha virt. eigenvalues -- 5.06893 5.08646 5.09322 5.11002 5.12792 Alpha virt. eigenvalues -- 5.15150 5.16287 5.18889 5.19740 5.20882 Alpha virt. eigenvalues -- 5.22803 5.24063 5.25165 5.26869 5.28397 Alpha virt. eigenvalues -- 5.30601 5.31507 5.32371 5.35348 5.36667 Alpha virt. eigenvalues -- 5.38595 5.40504 5.45761 5.48531 5.49721 Alpha virt. eigenvalues -- 5.54397 5.55289 5.56367 5.58646 5.61397 Alpha virt. eigenvalues -- 5.63218 5.66551 5.67488 5.69566 5.73431 Alpha virt. eigenvalues -- 5.76023 5.82335 5.84636 5.86757 5.89492 Alpha virt. eigenvalues -- 5.90665 5.91619 5.96694 5.97162 5.99249 Alpha virt. eigenvalues -- 6.01388 6.04046 6.05453 6.12288 6.16379 Alpha virt. eigenvalues -- 6.21596 6.27333 6.29162 6.32647 6.38356 Alpha virt. eigenvalues -- 6.38697 6.42327 6.43870 6.46353 6.48101 Alpha virt. eigenvalues -- 6.51499 6.53980 6.55087 6.57018 6.58340 Alpha virt. eigenvalues -- 6.60117 6.63545 6.66578 6.67506 6.70593 Alpha virt. eigenvalues -- 6.75111 6.76276 6.78022 6.81260 6.86697 Alpha virt. eigenvalues -- 6.94785 6.95600 6.98923 7.02053 7.04103 Alpha virt. eigenvalues -- 7.05168 7.06099 7.09804 7.11743 7.12488 Alpha virt. eigenvalues -- 7.14720 7.17153 7.18347 7.18485 7.24701 Alpha virt. eigenvalues -- 7.27121 7.38311 7.40953 7.43361 7.46151 Alpha virt. eigenvalues -- 7.50795 7.55427 7.70782 7.78280 7.80827 Alpha virt. eigenvalues -- 7.96198 7.98295 8.15292 8.39230 8.52453 Alpha virt. eigenvalues -- 8.70300 14.27082 14.74119 15.23385 15.53584 Alpha virt. eigenvalues -- 17.37770 17.58770 17.73636 18.26177 19.17571 Beta occ. eigenvalues -- -19.34519 -19.34481 -19.30290 -19.30275 -10.36138 Beta occ. eigenvalues -- -10.36122 -10.30520 -10.29527 -10.28989 -1.27100 Beta occ. eigenvalues -- -1.24741 -1.01137 -0.96483 -0.89994 -0.84705 Beta occ. eigenvalues -- -0.80921 -0.72345 -0.69657 -0.63491 -0.61509 Beta occ. eigenvalues -- -0.59527 -0.57321 -0.56007 -0.55292 -0.52094 Beta occ. eigenvalues -- -0.50471 -0.49562 -0.48394 -0.48157 -0.47518 Beta occ. eigenvalues -- -0.45693 -0.43532 -0.40841 -0.37374 -0.35691 Beta occ. eigenvalues -- -0.35142 Beta virt. eigenvalues -- -0.08006 0.02471 0.03391 0.03483 0.04408 Beta virt. eigenvalues -- 0.05200 0.05499 0.05796 0.06588 0.06899 Beta virt. eigenvalues -- 0.07892 0.08108 0.10069 0.10547 0.10634 Beta virt. eigenvalues -- 0.11136 0.11207 0.12166 0.12358 0.12610 Beta virt. eigenvalues -- 0.13697 0.13783 0.14214 0.14645 0.14921 Beta virt. eigenvalues -- 0.15648 0.15858 0.15926 0.16286 0.16978 Beta virt. eigenvalues -- 0.17897 0.18532 0.19350 0.19575 0.20687 Beta virt. eigenvalues -- 0.21015 0.21466 0.21847 0.22370 0.23008 Beta virt. eigenvalues -- 0.23366 0.23487 0.24361 0.24697 0.24819 Beta virt. eigenvalues -- 0.25262 0.26113 0.26834 0.27677 0.28222 Beta virt. eigenvalues -- 0.28709 0.28887 0.29187 0.29348 0.29896 Beta virt. eigenvalues -- 0.30941 0.31131 0.31726 0.32448 0.32911 Beta virt. eigenvalues -- 0.33724 0.33815 0.34259 0.35284 0.35400 Beta virt. eigenvalues -- 0.35851 0.36100 0.37021 0.37548 0.37624 Beta virt. eigenvalues -- 0.37967 0.38736 0.39071 0.39772 0.39978 Beta virt. eigenvalues -- 0.40559 0.41056 0.41456 0.41759 0.42186 Beta virt. eigenvalues -- 0.42605 0.42958 0.43857 0.44146 0.44750 Beta virt. eigenvalues -- 0.45027 0.45351 0.46035 0.46821 0.47499 Beta virt. eigenvalues -- 0.48066 0.48223 0.49151 0.49711 0.50473 Beta virt. eigenvalues -- 0.50684 0.51193 0.51859 0.52120 0.52307 Beta virt. eigenvalues -- 0.52662 0.53778 0.54055 0.54373 0.55455 Beta virt. eigenvalues -- 0.55773 0.56115 0.56949 0.57625 0.57763 Beta virt. eigenvalues -- 0.58047 0.58487 0.60057 0.60549 0.61098 Beta virt. eigenvalues -- 0.61512 0.61616 0.62999 0.63754 0.63796 Beta virt. eigenvalues -- 0.64577 0.65314 0.67164 0.67332 0.67523 Beta virt. eigenvalues -- 0.68411 0.70264 0.71039 0.71677 0.73144 Beta virt. eigenvalues -- 0.73985 0.74553 0.75350 0.75726 0.76450 Beta virt. eigenvalues -- 0.77110 0.77938 0.78046 0.78925 0.80197 Beta virt. eigenvalues -- 0.81041 0.81238 0.81519 0.82463 0.82763 Beta virt. eigenvalues -- 0.83866 0.84144 0.84521 0.85248 0.85649 Beta virt. eigenvalues -- 0.86496 0.87672 0.88741 0.89328 0.89724 Beta virt. eigenvalues -- 0.90131 0.90717 0.91397 0.91723 0.92507 Beta virt. eigenvalues -- 0.93358 0.94193 0.94284 0.95317 0.95979 Beta virt. eigenvalues -- 0.96060 0.96639 0.97418 0.98215 0.98877 Beta virt. eigenvalues -- 0.99106 1.00240 1.00694 1.00944 1.01585 Beta virt. eigenvalues -- 1.02602 1.03788 1.03999 1.05071 1.05617 Beta virt. eigenvalues -- 1.06485 1.07450 1.08031 1.08422 1.09195 Beta virt. eigenvalues -- 1.09775 1.10373 1.11555 1.11870 1.12434 Beta virt. eigenvalues -- 1.12811 1.13831 1.14462 1.14763 1.15542 Beta virt. eigenvalues -- 1.16752 1.17378 1.17914 1.18391 1.18881 Beta virt. eigenvalues -- 1.19435 1.20878 1.21776 1.22077 1.23029 Beta virt. eigenvalues -- 1.23742 1.24236 1.24772 1.25668 1.27061 Beta virt. eigenvalues -- 1.28779 1.29666 1.30167 1.30610 1.30941 Beta virt. eigenvalues -- 1.31166 1.33027 1.33186 1.33871 1.34699 Beta virt. eigenvalues -- 1.35933 1.36841 1.37259 1.38348 1.39171 Beta virt. eigenvalues -- 1.39538 1.40704 1.40849 1.43111 1.44522 Beta virt. eigenvalues -- 1.44836 1.45211 1.45957 1.46870 1.48351 Beta virt. eigenvalues -- 1.49072 1.49149 1.49629 1.50478 1.51423 Beta virt. eigenvalues -- 1.52745 1.53658 1.53828 1.54905 1.55001 Beta virt. eigenvalues -- 1.55439 1.56429 1.56709 1.57187 1.58361 Beta virt. eigenvalues -- 1.58705 1.59258 1.60115 1.60971 1.61375 Beta virt. eigenvalues -- 1.62385 1.63198 1.64070 1.64844 1.65564 Beta virt. eigenvalues -- 1.66555 1.67506 1.68270 1.69271 1.70117 Beta virt. eigenvalues -- 1.70766 1.71274 1.71993 1.72709 1.73366 Beta virt. eigenvalues -- 1.74292 1.75345 1.76316 1.76687 1.77054 Beta virt. eigenvalues -- 1.78053 1.79557 1.80565 1.81259 1.81520 Beta virt. eigenvalues -- 1.82419 1.83067 1.84013 1.85002 1.85765 Beta virt. eigenvalues -- 1.86961 1.87750 1.89027 1.89693 1.90450 Beta virt. eigenvalues -- 1.91441 1.91732 1.92366 1.93400 1.95678 Beta virt. eigenvalues -- 1.96170 1.97663 1.98902 1.99980 2.01111 Beta virt. eigenvalues -- 2.01423 2.03514 2.04252 2.04278 2.05404 Beta virt. eigenvalues -- 2.06220 2.07574 2.09427 2.09754 2.11378 Beta virt. eigenvalues -- 2.12550 2.13313 2.14175 2.15177 2.16191 Beta virt. eigenvalues -- 2.17634 2.18834 2.19973 2.20348 2.22167 Beta virt. eigenvalues -- 2.23531 2.24716 2.26137 2.26781 2.27485 Beta virt. eigenvalues -- 2.28870 2.29617 2.30718 2.32279 2.32893 Beta virt. eigenvalues -- 2.34360 2.36173 2.36941 2.38132 2.39425 Beta virt. eigenvalues -- 2.41514 2.41982 2.43032 2.43354 2.46106 Beta virt. eigenvalues -- 2.46968 2.48421 2.51400 2.53649 2.54060 Beta virt. eigenvalues -- 2.54660 2.56434 2.57564 2.58327 2.61806 Beta virt. eigenvalues -- 2.63556 2.64808 2.65610 2.67485 2.68512 Beta virt. eigenvalues -- 2.70013 2.74068 2.74916 2.76776 2.78449 Beta virt. eigenvalues -- 2.80144 2.81478 2.83529 2.84922 2.87405 Beta virt. eigenvalues -- 2.89041 2.90265 2.92426 2.95835 2.96622 Beta virt. eigenvalues -- 2.98410 3.00362 3.00634 3.02350 3.03235 Beta virt. eigenvalues -- 3.04646 3.06561 3.10217 3.11665 3.14429 Beta virt. eigenvalues -- 3.16350 3.17497 3.18660 3.20048 3.21799 Beta virt. eigenvalues -- 3.23216 3.25083 3.26143 3.29190 3.29487 Beta virt. eigenvalues -- 3.30683 3.32482 3.35069 3.36350 3.37700 Beta virt. eigenvalues -- 3.38343 3.39452 3.41267 3.41823 3.42874 Beta virt. eigenvalues -- 3.43665 3.44523 3.46819 3.47469 3.49338 Beta virt. eigenvalues -- 3.50261 3.51887 3.53632 3.53979 3.54947 Beta virt. eigenvalues -- 3.56169 3.57120 3.58540 3.60577 3.61489 Beta virt. eigenvalues -- 3.62488 3.64319 3.64693 3.66288 3.68860 Beta virt. eigenvalues -- 3.69394 3.70593 3.71288 3.73781 3.74240 Beta virt. eigenvalues -- 3.74957 3.75493 3.77284 3.78619 3.79182 Beta virt. eigenvalues -- 3.80510 3.83245 3.83777 3.86150 3.87296 Beta virt. eigenvalues -- 3.88524 3.89293 3.91621 3.91874 3.94072 Beta virt. eigenvalues -- 3.95749 3.96446 3.97000 3.99297 4.01520 Beta virt. eigenvalues -- 4.02049 4.02449 4.02665 4.05227 4.06330 Beta virt. eigenvalues -- 4.07096 4.08496 4.09206 4.10178 4.10315 Beta virt. eigenvalues -- 4.11945 4.13991 4.14454 4.15591 4.17075 Beta virt. eigenvalues -- 4.17589 4.21434 4.22745 4.24489 4.25584 Beta virt. eigenvalues -- 4.26844 4.30063 4.32431 4.33565 4.34848 Beta virt. eigenvalues -- 4.36454 4.40242 4.41748 4.43245 4.44091 Beta virt. eigenvalues -- 4.44842 4.46363 4.47288 4.47575 4.49800 Beta virt. eigenvalues -- 4.51093 4.52810 4.53653 4.54134 4.56944 Beta virt. eigenvalues -- 4.58220 4.59685 4.60622 4.61573 4.62130 Beta virt. eigenvalues -- 4.66756 4.67206 4.67545 4.69730 4.70542 Beta virt. eigenvalues -- 4.73574 4.75871 4.78558 4.80642 4.81805 Beta virt. eigenvalues -- 4.82381 4.83918 4.85769 4.88291 4.89178 Beta virt. eigenvalues -- 4.91201 4.92922 4.93919 4.96373 4.98494 Beta virt. eigenvalues -- 4.99537 5.00062 5.01342 5.02336 5.03825 Beta virt. eigenvalues -- 5.05707 5.07100 5.08743 5.09426 5.11222 Beta virt. eigenvalues -- 5.12914 5.15281 5.16411 5.19024 5.19821 Beta virt. eigenvalues -- 5.20919 5.22909 5.24207 5.25303 5.26956 Beta virt. eigenvalues -- 5.28661 5.30667 5.31650 5.32467 5.35624 Beta virt. eigenvalues -- 5.36733 5.38640 5.40583 5.45856 5.48580 Beta virt. eigenvalues -- 5.49785 5.54462 5.55321 5.56411 5.58732 Beta virt. eigenvalues -- 5.61504 5.63386 5.66719 5.67602 5.70061 Beta virt. eigenvalues -- 5.74144 5.77447 5.82438 5.84674 5.86848 Beta virt. eigenvalues -- 5.89669 5.90811 5.91681 5.96933 5.97396 Beta virt. eigenvalues -- 5.99458 6.01713 6.04444 6.05745 6.12732 Beta virt. eigenvalues -- 6.17371 6.22398 6.28129 6.29775 6.33193 Beta virt. eigenvalues -- 6.39026 6.39541 6.42916 6.44339 6.46726 Beta virt. eigenvalues -- 6.49408 6.52440 6.54173 6.56439 6.57540 Beta virt. eigenvalues -- 6.58608 6.60809 6.64606 6.67669 6.68673 Beta virt. eigenvalues -- 6.71485 6.75785 6.77259 6.78711 6.82821 Beta virt. eigenvalues -- 6.88141 6.96574 6.96722 7.00891 7.03156 Beta virt. eigenvalues -- 7.05441 7.07157 7.07441 7.11275 7.13310 Beta virt. eigenvalues -- 7.14344 7.16147 7.18877 7.19211 7.19604 Beta virt. eigenvalues -- 7.26406 7.29125 7.39809 7.43019 7.44811 Beta virt. eigenvalues -- 7.47910 7.52645 7.57341 7.72741 7.79128 Beta virt. eigenvalues -- 7.81590 7.98061 7.99499 8.16977 8.39809 Beta virt. eigenvalues -- 8.53091 8.72203 14.28207 14.75107 15.24262 Beta virt. eigenvalues -- 15.54415 17.37781 17.58806 17.73629 18.26197 Beta virt. eigenvalues -- 19.17610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.059291 0.350299 0.399018 0.462703 -0.227914 -0.127213 2 H 0.350299 0.427155 -0.012961 -0.017740 -0.014740 0.001225 3 H 0.399018 -0.012961 0.363825 0.004921 -0.018781 -0.003589 4 H 0.462703 -0.017740 0.004921 0.390154 -0.046516 -0.040065 5 C -0.227914 -0.014740 -0.018781 -0.046516 5.814680 0.447943 6 H -0.127213 0.001225 -0.003589 -0.040065 0.447943 0.670991 7 C 0.100784 -0.034314 0.024559 0.011424 -0.150887 -0.128985 8 H 0.003272 0.006939 -0.017498 0.004858 -0.106271 -0.040603 9 H 0.034688 0.000364 0.008296 0.002382 -0.150481 -0.057870 10 C -0.057848 -0.007128 -0.004850 0.006746 0.146254 -0.014771 11 H -0.000810 -0.021307 -0.006350 0.001065 0.016732 0.001070 12 C -0.009824 0.000482 0.001932 -0.002632 -0.001327 0.007462 13 H 0.000744 0.000362 0.000688 -0.000298 0.000109 0.000680 14 H -0.000295 -0.000095 0.000169 -0.000109 -0.001607 0.000160 15 H -0.002942 -0.000689 -0.000635 -0.000089 0.011889 0.000639 16 O 0.064401 0.017839 -0.005510 0.022845 -0.057466 -0.130881 17 O -0.002264 -0.004634 0.000864 -0.002572 -0.011911 0.019158 18 H 0.003169 0.001097 -0.000325 -0.000633 -0.004269 0.011571 19 O 0.017351 0.009813 0.001241 -0.000280 -0.014685 0.008438 20 O -0.003075 -0.001654 0.000651 -0.000187 0.019502 0.008019 7 8 9 10 11 12 1 C 0.100784 0.003272 0.034688 -0.057848 -0.000810 -0.009824 2 H -0.034314 0.006939 0.000364 -0.007128 -0.021307 0.000482 3 H 0.024559 -0.017498 0.008296 -0.004850 -0.006350 0.001932 4 H 0.011424 0.004858 0.002382 0.006746 0.001065 -0.002632 5 C -0.150887 -0.106271 -0.150481 0.146254 0.016732 -0.001327 6 H -0.128985 -0.040603 -0.057870 -0.014771 0.001070 0.007462 7 C 5.981442 0.160840 0.490674 -0.060504 -0.096143 0.126849 8 H 0.160840 0.764185 -0.197882 -0.084245 0.012563 0.004561 9 H 0.490674 -0.197882 0.838054 0.043357 0.013397 -0.082375 10 C -0.060504 -0.084245 0.043357 5.915432 0.276670 -0.435038 11 H -0.096143 0.012563 0.013397 0.276670 0.586754 -0.143781 12 C 0.126849 0.004561 -0.082375 -0.435038 -0.143781 6.411772 13 H 0.008025 -0.016970 0.007927 0.003670 0.000707 0.395951 14 H -0.001637 0.003970 -0.003863 -0.033758 -0.022663 0.457001 15 H -0.023360 0.014732 -0.044906 -0.043951 0.000585 0.411659 16 O 0.015675 0.006063 0.002050 0.036538 -0.013874 0.002558 17 O -0.042662 0.026500 -0.054593 -0.002015 0.000717 0.000160 18 H 0.003191 0.010403 -0.020567 -0.001508 0.002815 0.008892 19 O 0.012928 -0.017722 0.009351 -0.296903 0.057309 0.043892 20 O -0.025114 0.013226 -0.031831 -0.068428 -0.017004 0.015950 13 14 15 16 17 18 1 C 0.000744 -0.000295 -0.002942 0.064401 -0.002264 0.003169 2 H 0.000362 -0.000095 -0.000689 0.017839 -0.004634 0.001097 3 H 0.000688 0.000169 -0.000635 -0.005510 0.000864 -0.000325 4 H -0.000298 -0.000109 -0.000089 0.022845 -0.002572 -0.000633 5 C 0.000109 -0.001607 0.011889 -0.057466 -0.011911 -0.004269 6 H 0.000680 0.000160 0.000639 -0.130881 0.019158 0.011571 7 C 0.008025 -0.001637 -0.023360 0.015675 -0.042662 0.003191 8 H -0.016970 0.003970 0.014732 0.006063 0.026500 0.010403 9 H 0.007927 -0.003863 -0.044906 0.002050 -0.054593 -0.020567 10 C 0.003670 -0.033758 -0.043951 0.036538 -0.002015 -0.001508 11 H 0.000707 -0.022663 0.000585 -0.013874 0.000717 0.002815 12 C 0.395951 0.457001 0.411659 0.002558 0.000160 0.008892 13 H 0.350951 -0.001773 -0.005429 -0.000081 -0.000365 -0.001137 14 H -0.001773 0.385972 -0.003946 0.000886 -0.000222 0.000773 15 H -0.005429 -0.003946 0.387004 0.000903 0.000491 0.001793 16 O -0.000081 0.000886 0.000903 8.638564 -0.313240 0.012745 17 O -0.000365 -0.000222 0.000491 -0.313240 8.987755 0.049011 18 H -0.001137 0.000773 0.001793 0.012745 0.049011 0.499820 19 O -0.005145 -0.017278 0.013031 -0.018097 0.042004 0.028401 20 O -0.001107 0.009406 0.013987 0.033116 -0.224716 0.058560 19 20 1 C 0.017351 -0.003075 2 H 0.009813 -0.001654 3 H 0.001241 0.000651 4 H -0.000280 -0.000187 5 C -0.014685 0.019502 6 H 0.008438 0.008019 7 C 0.012928 -0.025114 8 H -0.017722 0.013226 9 H 0.009351 -0.031831 10 C -0.296903 -0.068428 11 H 0.057309 -0.017004 12 C 0.043892 0.015950 13 H -0.005145 -0.001107 14 H -0.017278 0.009406 15 H 0.013031 0.013987 16 O -0.018097 0.033116 17 O 0.042004 -0.224716 18 H 0.028401 0.058560 19 O 8.808987 -0.311037 20 O -0.311037 8.965143 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002223 0.001081 -0.001735 -0.001034 -0.007476 0.003491 2 H 0.001081 0.000518 -0.000580 -0.000909 -0.003021 0.000771 3 H -0.001735 -0.000580 0.000647 0.000522 0.002497 0.000053 4 H -0.001034 -0.000909 0.000522 0.000516 0.002842 -0.000798 5 C -0.007476 -0.003021 0.002497 0.002842 0.010899 -0.000151 6 H 0.003491 0.000771 0.000053 -0.000798 -0.000151 0.004909 7 C -0.000548 0.001271 -0.002113 -0.000147 -0.000736 0.002338 8 H 0.000108 -0.000962 0.000750 0.000445 0.002400 -0.003450 9 H -0.000339 0.000597 -0.000497 -0.000228 -0.002273 0.003209 10 C -0.001903 -0.000557 0.000922 0.000062 0.001209 -0.002201 11 H 0.001290 0.001160 -0.000510 -0.000070 -0.004481 0.000255 12 C 0.000534 0.000298 0.000340 0.000007 -0.000234 -0.000246 13 H 0.000063 0.000001 -0.000033 -0.000008 -0.000039 0.000072 14 H -0.000150 -0.000070 0.000020 0.000007 0.000748 0.000006 15 H -0.000061 -0.000027 0.000060 0.000010 0.000121 -0.000131 16 O 0.002322 -0.000369 0.000021 -0.001511 -0.017518 -0.004442 17 O 0.001484 0.000263 -0.000290 0.000441 0.011719 0.003277 18 H -0.001072 -0.000135 0.000119 -0.000044 0.001999 -0.002198 19 O 0.002231 0.000430 -0.000680 -0.000311 -0.005178 0.002119 20 O -0.001113 -0.000552 0.000114 0.000208 0.002498 -0.001167 7 8 9 10 11 12 1 C -0.000548 0.000108 -0.000339 -0.001903 0.001290 0.000534 2 H 0.001271 -0.000962 0.000597 -0.000557 0.001160 0.000298 3 H -0.002113 0.000750 -0.000497 0.000922 -0.000510 0.000340 4 H -0.000147 0.000445 -0.000228 0.000062 -0.000070 0.000007 5 C -0.000736 0.002400 -0.002273 0.001209 -0.004481 -0.000234 6 H 0.002338 -0.003450 0.003209 -0.002201 0.000255 -0.000246 7 C 0.004877 -0.001892 0.003073 0.003563 0.002494 0.005515 8 H -0.001892 -0.003563 0.003398 0.006760 -0.000779 -0.003346 9 H 0.003073 0.003398 -0.004385 -0.007536 0.001905 0.002571 10 C 0.003563 0.006760 -0.007536 -0.009927 -0.007775 0.007292 11 H 0.002494 -0.000779 0.001905 -0.007775 0.014780 -0.007796 12 C 0.005515 -0.003346 0.002571 0.007292 -0.007796 0.009104 13 H -0.000775 0.000369 -0.000133 -0.000938 0.001663 0.001339 14 H -0.000729 -0.000002 -0.000662 -0.005998 -0.003743 0.005083 15 H 0.000512 -0.000497 -0.000052 0.002700 -0.001300 -0.002219 16 O 0.004447 0.000239 0.000220 0.002362 -0.003468 0.001204 17 O -0.005960 -0.000099 0.002488 -0.001318 0.003747 -0.001707 18 H 0.000500 -0.000988 0.004098 -0.001574 -0.000684 -0.000840 19 O -0.004343 -0.000689 0.002491 -0.011239 0.005424 -0.005926 20 O -0.000171 0.000696 -0.003664 0.019437 0.001477 -0.003697 13 14 15 16 17 18 1 C 0.000063 -0.000150 -0.000061 0.002322 0.001484 -0.001072 2 H 0.000001 -0.000070 -0.000027 -0.000369 0.000263 -0.000135 3 H -0.000033 0.000020 0.000060 0.000021 -0.000290 0.000119 4 H -0.000008 0.000007 0.000010 -0.001511 0.000441 -0.000044 5 C -0.000039 0.000748 0.000121 -0.017518 0.011719 0.001999 6 H 0.000072 0.000006 -0.000131 -0.004442 0.003277 -0.002198 7 C -0.000775 -0.000729 0.000512 0.004447 -0.005960 0.000500 8 H 0.000369 -0.000002 -0.000497 0.000239 -0.000099 -0.000988 9 H -0.000133 -0.000662 -0.000052 0.000220 0.002488 0.004098 10 C -0.000938 -0.005998 0.002700 0.002362 -0.001318 -0.001574 11 H 0.001663 -0.003743 -0.001300 -0.003468 0.003747 -0.000684 12 C 0.001339 0.005083 -0.002219 0.001204 -0.001707 -0.000840 13 H -0.000481 -0.001611 0.000059 -0.000183 0.000133 0.000066 14 H -0.001611 0.005551 0.001340 0.000356 -0.000560 -0.000022 15 H 0.000059 0.001340 0.000475 0.000270 -0.000520 -0.000362 16 O -0.000183 0.000356 0.000270 0.306264 -0.080507 -0.004024 17 O 0.000133 -0.000560 -0.000520 -0.080507 0.421712 0.028344 18 H 0.000066 -0.000022 -0.000362 -0.004024 0.028344 -0.125991 19 O -0.000699 0.005394 0.000342 -0.029237 0.022393 -0.005408 20 O 0.000893 -0.004029 -0.001709 0.021021 -0.072697 0.032344 19 20 1 C 0.002231 -0.001113 2 H 0.000430 -0.000552 3 H -0.000680 0.000114 4 H -0.000311 0.000208 5 C -0.005178 0.002498 6 H 0.002119 -0.001167 7 C -0.004343 -0.000171 8 H -0.000689 0.000696 9 H 0.002491 -0.003664 10 C -0.011239 0.019437 11 H 0.005424 0.001477 12 C -0.005926 -0.003697 13 H -0.000699 0.000893 14 H 0.005394 -0.004029 15 H 0.000342 -0.001709 16 O -0.029237 0.021021 17 O 0.022393 -0.072697 18 H -0.005408 0.032344 19 O 0.302358 -0.082773 20 O -0.082773 0.424212 Mulliken charges and spin densities: 1 2 1 C -1.063533 -0.000605 2 H 0.299687 -0.000792 3 H 0.264336 -0.000373 4 H 0.204023 0.000002 5 C 0.349744 -0.004175 6 H 0.366620 0.005717 7 C -0.372785 0.011175 8 H 0.449078 -0.001102 9 H 0.193828 0.004281 10 C 0.682281 -0.006659 11 H 0.351547 0.003589 12 C -1.214146 0.007275 13 H 0.262490 -0.000242 14 H 0.228909 0.000928 15 H 0.269232 -0.000987 16 O -0.315035 0.197468 17 O -0.467466 0.332344 18 H 0.336198 -0.075873 19 O -0.371599 0.196699 20 O -0.453407 0.331329 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.295487 -0.001767 5 C 0.716364 0.001543 7 C 0.270121 0.014354 10 C 1.033828 -0.003070 12 C -0.453516 0.006974 16 O -0.315035 0.197468 17 O -0.467466 0.332344 19 O -0.371599 0.196699 20 O -0.117209 0.255455 Electronic spatial extent (au): = 1204.8350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0420 Y= -4.4776 Z= 1.1787 Tot= 4.6304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5405 YY= -56.3524 ZZ= -54.8722 XY= 0.9363 XZ= 0.3048 YZ= 0.8263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3812 YY= -1.4307 ZZ= 0.0495 XY= 0.9363 XZ= 0.3048 YZ= 0.8263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9910 YYY= 5.6681 ZZZ= -1.8951 XYY= 1.2245 XXY= -6.2380 XXZ= -0.0373 XZZ= -0.8749 YZZ= 2.1621 YYZ= 0.3142 XYZ= 2.4119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.0166 YYYY= -508.0476 ZZZZ= -189.3835 XXXY= 1.0811 XXXZ= -8.9530 YYYX= 2.3869 YYYZ= -3.0455 ZZZX= -4.8901 ZZZY= 2.7332 XXYY= -234.6665 XXZZ= -168.3854 YYZZ= -115.1281 XXYZ= 2.2391 YYXZ= 2.4473 ZZXY= 0.0853 N-N= 5.278747046796D+02 E-N=-2.222516650425D+03 KE= 4.949956000881D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00080 -0.90341 -0.32236 -0.30134 2 H(1) -0.00009 -0.40764 -0.14546 -0.13597 3 H(1) -0.00025 -1.13276 -0.40420 -0.37785 4 H(1) -0.00008 -0.34599 -0.12346 -0.11541 5 C(13) -0.00721 -8.10630 -2.89253 -2.70397 6 H(1) 0.00550 24.59681 8.77675 8.20461 7 C(13) -0.00414 -4.64964 -1.65911 -1.55095 8 H(1) -0.00065 -2.90447 -1.03639 -0.96883 9 H(1) -0.00032 -1.44053 -0.51402 -0.48051 10 C(13) -0.00734 -8.25080 -2.94409 -2.75217 11 H(1) -0.00019 -0.84094 -0.30007 -0.28051 12 C(13) 0.00647 7.27593 2.59623 2.42699 13 H(1) -0.00032 -1.42209 -0.50744 -0.47436 14 H(1) -0.00023 -1.03303 -0.36861 -0.34458 15 H(1) -0.00020 -0.87541 -0.31237 -0.29201 16 O(17) 0.02969 -17.99825 -6.42222 -6.00357 17 O(17) -0.00801 4.85404 1.73204 1.61913 18 H(1) -0.02522 -112.71860 -40.22080 -37.59888 19 O(17) 0.03069 -18.60709 -6.63947 -6.20666 20 O(17) -0.00843 5.11269 1.82433 1.70541 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001400 0.005015 -0.003615 2 Atom -0.001584 0.003639 -0.002055 3 Atom -0.000955 0.002926 -0.001971 4 Atom 0.000388 0.002151 -0.002539 5 Atom -0.001952 0.007646 -0.005694 6 Atom -0.003503 0.003269 0.000234 7 Atom 0.024422 -0.009159 -0.015264 8 Atom -0.001996 0.004049 -0.002053 9 Atom -0.002329 -0.000646 0.002975 10 Atom -0.000629 0.006427 -0.005798 11 Atom -0.003935 0.009740 -0.005804 12 Atom 0.012024 -0.006592 -0.005432 13 Atom -0.000727 0.002458 -0.001731 14 Atom 0.003135 -0.000118 -0.003017 15 Atom 0.000711 0.000055 -0.000766 16 Atom 0.803564 -0.509622 -0.293942 17 Atom 1.146149 -0.721203 -0.424945 18 Atom 0.154693 -0.082847 -0.071846 19 Atom 1.025699 -0.519640 -0.506059 20 Atom 1.452004 -0.763527 -0.688477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002904 0.000274 0.001176 2 Atom 0.002091 0.000755 0.003656 3 Atom 0.001643 -0.000137 0.000131 4 Atom 0.004054 0.001078 0.001712 5 Atom 0.000949 -0.001112 -0.006091 6 Atom 0.004616 -0.003413 -0.006152 7 Atom -0.005655 -0.013528 -0.005363 8 Atom -0.000732 -0.000446 -0.004300 9 Atom -0.001355 0.001216 -0.005376 10 Atom -0.003219 -0.001834 -0.005760 11 Atom -0.000526 -0.000804 0.001923 12 Atom -0.006187 0.013967 -0.003465 13 Atom -0.002296 0.001221 -0.002263 14 Atom -0.004677 -0.000473 -0.000209 15 Atom -0.004186 0.004454 -0.002476 16 Atom -0.157875 -0.589719 0.044642 17 Atom -0.298425 -0.794419 0.111038 18 Atom -0.020454 -0.071651 0.014044 19 Atom -0.101502 -0.254854 -0.007216 20 Atom -0.061952 -0.380318 -0.001066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.507 -0.181 -0.169 0.0789 -0.1576 0.9843 1 C(13) Bbb -0.0025 -0.335 -0.120 -0.112 0.9316 -0.3399 -0.1291 Bcc 0.0063 0.843 0.301 0.281 0.3549 0.9272 0.1200 Baa -0.0039 -2.067 -0.738 -0.689 0.1344 -0.4636 0.8758 2 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 0.9512 -0.1874 -0.2452 Bcc 0.0061 3.236 1.155 1.079 0.2778 0.8660 0.4158 Baa -0.0020 -1.086 -0.387 -0.362 0.3168 -0.1297 0.9396 3 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.8840 -0.3185 -0.3421 Bcc 0.0035 1.883 0.672 0.628 0.3437 0.9390 0.0137 Baa -0.0032 -1.700 -0.607 -0.567 0.3498 -0.5163 0.7817 4 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.7148 -0.3923 -0.5789 Bcc 0.0059 3.146 1.123 1.050 0.6055 0.7613 0.2319 Baa -0.0081 -1.092 -0.390 -0.364 0.1131 0.3518 0.9292 5 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 0.9879 -0.1396 -0.0674 Bcc 0.0101 1.362 0.486 0.454 0.1060 0.9256 -0.3634 Baa -0.0059 -3.137 -1.119 -1.046 0.9190 -0.3672 0.1435 6 H(1) Bbb -0.0046 -2.437 -0.870 -0.813 0.1034 0.5758 0.8110 Bcc 0.0104 5.574 1.989 1.859 0.3804 0.7305 -0.5671 Baa -0.0229 -3.069 -1.095 -1.024 0.2949 0.4510 0.8424 7 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 -0.0399 0.8866 -0.4608 Bcc 0.0290 3.890 1.388 1.298 0.9547 -0.1022 -0.2795 Baa -0.0045 -2.396 -0.855 -0.799 0.2837 0.4505 0.8465 8 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 0.9574 -0.0834 -0.2764 Bcc 0.0063 3.358 1.198 1.120 -0.0540 0.8889 -0.4550 Baa -0.0046 -2.447 -0.873 -0.816 0.1938 0.8140 0.5476 9 H(1) Bbb -0.0026 -1.379 -0.492 -0.460 0.9636 -0.0530 -0.2621 Bcc 0.0072 3.826 1.365 1.276 0.1843 -0.5785 0.7946 Baa -0.0091 -1.222 -0.436 -0.408 0.3331 0.3877 0.8595 10 C(13) Bbb -0.0002 -0.023 -0.008 -0.008 0.9123 0.0978 -0.3977 Bcc 0.0093 1.246 0.444 0.415 -0.2383 0.9166 -0.3211 Baa -0.0063 -3.346 -1.194 -1.116 0.3026 -0.1038 0.9474 11 H(1) Bbb -0.0037 -1.990 -0.710 -0.664 0.9521 0.0794 -0.2954 Bcc 0.0100 5.336 1.904 1.780 -0.0445 0.9914 0.1229 Baa -0.0132 -1.768 -0.631 -0.590 -0.4836 0.0062 0.8753 12 C(13) Bbb -0.0084 -1.124 -0.401 -0.375 0.2168 0.9697 0.1129 Bcc 0.0216 2.892 1.032 0.965 0.8480 -0.2443 0.4703 Baa -0.0028 -1.474 -0.526 -0.492 -0.2041 0.3125 0.9277 13 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.8785 0.4767 0.0327 Bcc 0.0047 2.502 0.893 0.835 -0.4320 0.8216 -0.3718 Baa -0.0037 -1.987 -0.709 -0.663 0.5008 0.6804 0.5351 14 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.2904 -0.4503 0.8443 Bcc 0.0065 3.451 1.231 1.151 0.8154 -0.5782 -0.0280 Baa -0.0048 -2.572 -0.918 -0.858 0.7288 0.3176 -0.6066 15 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.1640 0.7792 0.6050 Bcc 0.0076 4.039 1.441 1.347 0.6648 -0.5404 0.5158 Baa -0.5637 40.786 14.554 13.605 0.3904 0.5044 0.7702 16 O(17) Bbb -0.5134 37.146 13.255 12.390 -0.1212 0.8574 -0.5001 Bcc 1.0770 -77.932 -27.808 -25.995 0.9126 -0.1019 -0.3959 Baa -0.7748 56.062 20.004 18.700 0.3238 0.8178 0.4758 17 O(17) Bbb -0.7482 54.137 19.317 18.058 0.2446 -0.5581 0.7929 Bcc 1.5229 -110.198 -39.322 -36.758 0.9140 -0.1404 -0.3807 Baa -0.0974 -51.992 -18.552 -17.343 0.1925 -0.5267 0.8279 18 H(1) Bbb -0.0801 -42.759 -15.257 -14.263 0.2219 0.8452 0.4861 Bcc 0.1776 94.751 33.809 31.605 0.9559 -0.0902 -0.2797 Baa -0.5623 40.684 14.517 13.571 0.1670 0.5377 0.8264 19 O(17) Bbb -0.5109 36.968 13.191 12.331 -0.0341 0.8408 -0.5402 Bcc 1.0731 -77.652 -27.708 -25.902 0.9854 -0.0621 -0.1587 Baa -0.7724 55.893 19.944 18.644 0.1126 0.8461 0.5210 20 O(17) Bbb -0.7468 54.035 19.281 18.024 0.1297 -0.5324 0.8365 Bcc 1.5192 -109.928 -39.225 -36.668 0.9851 -0.0267 -0.1697 --------------------------------------------------------------------------------- 1\1\GINC-NODE219\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,-1.9916497254,-1.4993915728,-0.5349786804\H,-1.427135077 ,-1.536633815,-1.4656589827\H,-1.9821204797,-2.4889001578,-0.079570189 \H,-3.0212134896,-1.2397281878,-0.773643797\C,-1.4008087334,-0.4880698 61,0.4256000449\H,-2.02417758,-0.4092232236,1.3198175679\C,0.029623909 2,-0.7815713514,0.8690265907\H,0.0475320283,-1.7736568217,1.3234223667 \H,0.3181197618,-0.075530844,1.6465905435\C,1.0685118504,-0.7423324835 ,-0.2453557227\H,0.8234117038,-1.4637397231,-1.0258116844\C,2.47549696 03,-0.9886019296,0.265971848\H,2.5346411952,-1.9719060553,0.7321243966 \H,3.1902419404,-0.9493899811,-0.5539909012\H,2.7462331717,-0.23557050 73,1.0040913358\O,-1.4943020378,0.772427033,-0.2617886125\O,-1.0318967 217,1.7872784634,0.5043486204\H,0.1171971642,1.8235336423,0.2152235603 \O,1.0005590823,0.4990888644,-0.9740804908\O,1.209396077,1.5599935118, -0.1571658143\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8464778\S2=0 .757254\S2-1=0.\S2A=0.750033\RMSD=9.398e-09\RMSF=4.342e-06\Dipole=0.00 3842,-1.7609732,0.466524\Quadrupole=1.0395681,-1.0728537,0.0332856,0.6 815751,0.2270815,0.6119153\PG=C01 [X(C5H11O4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 4 days 13 hours 30 minutes 20.2 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 17:38:08 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9916497254,-1.4993915728,-0.5349786804 H,0,-1.427135077,-1.536633815,-1.4656589827 H,0,-1.9821204797,-2.4889001578,-0.079570189 H,0,-3.0212134896,-1.2397281878,-0.773643797 C,0,-1.4008087334,-0.488069861,0.4256000449 H,0,-2.02417758,-0.4092232236,1.3198175679 C,0,0.0296239092,-0.7815713514,0.8690265907 H,0,0.0475320283,-1.7736568217,1.3234223667 H,0,0.3181197618,-0.075530844,1.6465905435 C,0,1.0685118504,-0.7423324835,-0.2453557227 H,0,0.8234117038,-1.4637397231,-1.0258116844 C,0,2.4754969603,-0.9886019296,0.265971848 H,0,2.5346411952,-1.9719060553,0.7321243966 H,0,3.1902419404,-0.9493899811,-0.5539909012 H,0,2.7462331717,-0.2355705073,1.0040913358 O,0,-1.4943020378,0.772427033,-0.2617886125 O,0,-1.0318967217,1.7872784634,0.5043486204 H,0,0.1171971642,1.8235336423,0.2152235603 O,0,1.0005590823,0.4990888644,-0.9740804908 O,0,1.209396077,1.5599935118,-0.1571658143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5148 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5261 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4388 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.524 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5171 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4411 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.353 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1855 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1836 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3552 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7625 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1257 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.256 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4631 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7513 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4122 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1539 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.9268 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.8682 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1053 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.896 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.6059 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.1312 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.3317 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.9314 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7194 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4615 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9509 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.6714 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.4301 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.087 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.0113 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.3814 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 110.7316 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.935 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.4407 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2955 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6081 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.6993 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8166 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.3695 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.4805 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 164.6552 calculate D2E/DX2 analytically ! ! A34 A(10,19,20) 111.241 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.8123 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 175.6248 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.9899 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.932 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -63.9526 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.4326 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.6454 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 55.5626 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.9479 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.1302 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -57.1381 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -172.9666 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,10) 64.1721 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 66.3442 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -49.4843 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -172.3456 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -176.3736 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 67.7978 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -55.0634 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 178.2141 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 61.2649 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -56.7452 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -58.7496 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 177.7852 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 53.0613 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 62.3805 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -61.0848 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 174.1913 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 178.1854 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 54.7201 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -70.0038 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.4092 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -179.7616 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -59.4413 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -63.4236 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 56.4056 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 176.7258 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -174.6716 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -54.8425 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 65.4778 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 59.1519 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 176.7686 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -66.5244 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 90.0997 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -22.7926 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 21.4599 calculate D2E/DX2 analytically ! ! D46 D(10,19,20,18) -89.7402 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 -1.991650 -1.499392 -0.534979 2 1 0 -1.427135 -1.536634 -1.465659 3 1 0 -1.982120 -2.488900 -0.079570 4 1 0 -3.021213 -1.239728 -0.773644 5 6 0 -1.400809 -0.488070 0.425600 6 1 0 -2.024178 -0.409223 1.319818 7 6 0 0.029624 -0.781571 0.869027 8 1 0 0.047532 -1.773657 1.323422 9 1 0 0.318120 -0.075531 1.646591 10 6 0 1.068512 -0.742332 -0.245356 11 1 0 0.823412 -1.463740 -1.025812 12 6 0 2.475497 -0.988602 0.265972 13 1 0 2.534641 -1.971906 0.732124 14 1 0 3.190242 -0.949390 -0.553991 15 1 0 2.746233 -0.235571 1.004091 16 8 0 -1.494302 0.772427 -0.261789 17 8 0 -1.031897 1.787278 0.504349 18 1 0 0.117197 1.823534 0.215224 19 8 0 1.000559 0.499089 -0.974080 20 8 0 1.209396 1.559994 -0.157166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089142 0.000000 3 H 1.089319 1.770893 0.000000 4 H 1.088296 1.762987 1.766885 0.000000 5 C 1.514786 2.162647 2.143931 2.151485 0.000000 6 H 2.151696 3.063722 2.507012 2.463006 1.092900 7 C 2.563600 2.853598 2.803912 3.495123 1.526076 8 H 2.772569 3.163826 2.568940 3.754992 2.134598 9 H 3.481617 3.855753 3.754342 4.285328 2.148423 10 C 3.165692 2.889344 3.519139 4.153594 2.571454 11 H 2.857754 2.294284 3.133263 3.859393 2.829432 12 C 4.567037 4.304581 4.715999 5.599794 3.911746 13 H 4.723995 4.551416 4.618145 5.802667 4.217048 14 H 5.211033 4.743012 5.417426 6.222116 4.717008 15 H 5.139408 5.020900 5.348752 6.118179 4.194802 16 O 2.341612 2.604914 3.302639 2.577251 1.438783 17 O 3.578202 3.884010 4.419230 3.841017 2.306406 18 H 4.006479 4.062149 4.805322 4.495670 2.773466 19 O 3.624920 3.206168 4.315623 4.386150 2.949603 20 O 4.444016 4.272301 5.156097 5.110435 3.368583 6 7 8 9 10 6 H 0.000000 7 C 2.135405 0.000000 8 H 2.480660 1.091343 0.000000 9 H 2.388407 1.089187 1.749653 0.000000 10 C 3.482163 1.524033 2.137076 2.141769 0.000000 11 H 3.837023 2.164686 2.493379 3.053552 1.090694 12 C 4.657611 2.527614 2.762160 2.719206 1.517139 13 H 4.854914 2.776824 2.564108 3.057034 2.148687 14 H 5.567146 3.470252 3.752429 3.722267 2.154035 15 H 4.784000 2.774225 3.122606 2.516774 2.152365 16 O 2.044149 2.452754 3.372342 2.765107 2.977042 17 O 2.544451 2.803356 3.810027 2.568525 3.372344 18 H 3.284938 2.687322 3.764670 2.386551 2.775032 19 O 3.903336 2.445373 3.369296 2.768362 1.441105 20 O 4.063901 2.815645 3.828223 2.592846 2.308318 11 12 13 14 15 11 H 0.000000 12 C 2.150313 0.000000 13 H 2.505370 1.089809 0.000000 14 H 2.467601 1.088456 1.769023 0.000000 15 H 3.053874 1.088657 1.770197 1.770396 0.000000 16 O 3.309980 4.374821 4.975099 4.999499 4.538794 17 O 4.043845 4.479302 5.186863 5.141585 4.314618 18 H 3.584002 3.670458 4.529524 4.210036 3.431334 19 O 1.971485 2.434419 3.371996 2.658811 2.738661 20 O 3.169620 2.877046 3.875748 3.221525 2.633332 16 17 18 19 20 16 O 0.000000 17 O 1.353037 0.000000 18 H 1.982245 1.185464 0.000000 19 O 2.608909 2.824192 1.987191 0.000000 20 O 2.818012 2.347904 1.183649 1.355168 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 -1.976001 -1.509514 -0.542997 2 1 0 -1.408028 -1.540684 -1.471795 3 1 0 -1.960013 -2.499647 -0.089129 4 1 0 -3.006813 -1.257808 -0.784778 5 6 0 -1.396654 -0.494995 0.421204 6 1 0 -2.023691 -0.422640 1.313403 7 6 0 0.034587 -0.777624 0.869065 8 1 0 0.058978 -1.770264 1.321945 9 1 0 0.314698 -0.070528 1.648732 10 6 0 1.076922 -0.728180 -0.241687 11 1 0 0.840339 -1.450287 -1.024121 12 6 0 2.484101 -0.963878 0.274069 13 1 0 2.549616 -1.947422 0.738862 14 1 0 3.201301 -0.917559 -0.543376 15 1 0 2.746208 -0.209872 1.014306 16 8 0 -1.498006 0.765812 -0.264501 17 8 0 -1.046454 1.783135 0.504825 18 1 0 0.103289 1.829156 0.219698 19 8 0 1.001405 0.513825 -0.968670 20 8 0 1.198852 1.575066 -0.149363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1874184 1.4691245 1.0585197 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 527.8874233562 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 = 527.8747046796 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-17ooh-ts49.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 = 0.7573 S= 0.5036 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) = -497.846477779 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 0.89202059D+02 **** Warning!!: The largest beta MO coefficient is 0.87958091D+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= 1.11D+02 7.45D+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= 2.13D+01 6.47D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D+00 2.68D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-02 1.41D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-04 1.72D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.36D-06 1.86D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.21D-08 1.86D-05. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-10 1.52D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.40D-12 1.47D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.24D-14 1.71D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.02D-15 5.70D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-15 6.27D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.35D-15 8.89D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-15 4.51D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-15 6.51D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 6.21D-15 5.55D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 8.10D-15 5.27D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-15 3.05D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.96D-15 3.45D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-15 4.19D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 4.10D-15 5.10D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.46D-15 5.60D-09. 2 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 512 with 63 vectors. Isotropic polarizability for W= 0.000000 94.19 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 -- -19.35110 -19.35071 -19.31120 -19.31107 -10.36119 Alpha occ. eigenvalues -- -10.36101 -10.30545 -10.29526 -10.29013 -1.28672 Alpha occ. eigenvalues -- -1.26347 -1.02610 -0.98193 -0.90618 -0.85284 Alpha occ. eigenvalues -- -0.81005 -0.72812 -0.70318 -0.65383 -0.61829 Alpha occ. eigenvalues -- -0.60426 -0.58032 -0.57027 -0.56383 -0.54241 Alpha occ. eigenvalues -- -0.51175 -0.49999 -0.48838 -0.48555 -0.48433 Alpha occ. eigenvalues -- -0.46311 -0.43852 -0.42845 -0.40940 -0.38257 Alpha occ. eigenvalues -- -0.36709 -0.33483 Alpha virt. eigenvalues -- 0.02464 0.03351 0.03478 0.04379 0.05159 Alpha virt. eigenvalues -- 0.05491 0.05774 0.06557 0.06907 0.07856 Alpha virt. eigenvalues -- 0.08082 0.09994 0.10495 0.10612 0.11043 Alpha virt. eigenvalues -- 0.11185 0.12145 0.12286 0.12464 0.13614 Alpha virt. eigenvalues -- 0.13647 0.14113 0.14549 0.14839 0.15596 Alpha virt. eigenvalues -- 0.15678 0.15824 0.16120 0.16841 0.17768 Alpha virt. eigenvalues -- 0.18373 0.19215 0.19449 0.20615 0.20911 Alpha virt. eigenvalues -- 0.21238 0.21735 0.22265 0.22819 0.23279 Alpha virt. eigenvalues -- 0.23363 0.24277 0.24624 0.24781 0.25206 Alpha virt. eigenvalues -- 0.25948 0.26773 0.27598 0.28156 0.28639 Alpha virt. eigenvalues -- 0.28818 0.29120 0.29300 0.29846 0.30884 Alpha virt. eigenvalues -- 0.31089 0.31644 0.32387 0.32876 0.33693 Alpha virt. eigenvalues -- 0.33787 0.34202 0.35211 0.35367 0.35744 Alpha virt. eigenvalues -- 0.36060 0.36934 0.37278 0.37554 0.37929 Alpha virt. eigenvalues -- 0.38662 0.39016 0.39696 0.39891 0.40366 Alpha virt. eigenvalues -- 0.40919 0.41388 0.41719 0.42068 0.42561 Alpha virt. eigenvalues -- 0.42864 0.43803 0.43963 0.44684 0.44981 Alpha virt. eigenvalues -- 0.45308 0.45960 0.46756 0.47421 0.47929 Alpha virt. eigenvalues -- 0.48166 0.49106 0.49652 0.50295 0.50566 Alpha virt. eigenvalues -- 0.51108 0.51804 0.51852 0.52275 0.52594 Alpha virt. eigenvalues -- 0.53648 0.54029 0.54316 0.55374 0.55725 Alpha virt. eigenvalues -- 0.56065 0.56862 0.57483 0.57693 0.58004 Alpha virt. eigenvalues -- 0.58396 0.60019 0.60488 0.61047 0.61461 Alpha virt. eigenvalues -- 0.61550 0.62940 0.63546 0.63662 0.64543 Alpha virt. eigenvalues -- 0.65247 0.67121 0.67175 0.67429 0.68351 Alpha virt. eigenvalues -- 0.70221 0.71003 0.71634 0.73089 0.73904 Alpha virt. eigenvalues -- 0.74536 0.75280 0.75664 0.76363 0.77047 Alpha virt. eigenvalues -- 0.77885 0.77956 0.78868 0.80167 0.80993 Alpha virt. eigenvalues -- 0.81209 0.81485 0.82421 0.82724 0.83804 Alpha virt. eigenvalues -- 0.84118 0.84464 0.85221 0.85605 0.86440 Alpha virt. eigenvalues -- 0.87632 0.88680 0.89206 0.89662 0.90079 Alpha virt. eigenvalues -- 0.90627 0.91355 0.91648 0.92349 0.93282 Alpha virt. eigenvalues -- 0.94105 0.94234 0.95231 0.95883 0.95988 Alpha virt. eigenvalues -- 0.96600 0.97177 0.98167 0.98820 0.98932 Alpha virt. eigenvalues -- 1.00167 1.00585 1.00846 1.01539 1.02511 Alpha virt. eigenvalues -- 1.03725 1.03872 1.04873 1.05463 1.06446 Alpha virt. eigenvalues -- 1.07349 1.07982 1.08342 1.09169 1.09724 Alpha virt. eigenvalues -- 1.10264 1.11496 1.11826 1.12359 1.12776 Alpha virt. eigenvalues -- 1.13782 1.14425 1.14691 1.15467 1.16715 Alpha virt. eigenvalues -- 1.17303 1.17846 1.18312 1.18812 1.19400 Alpha virt. eigenvalues -- 1.20797 1.21733 1.21972 1.23011 1.23597 Alpha virt. eigenvalues -- 1.24184 1.24717 1.25621 1.26970 1.28684 Alpha virt. eigenvalues -- 1.29572 1.30055 1.30550 1.30885 1.31081 Alpha virt. eigenvalues -- 1.32896 1.33162 1.33773 1.34634 1.35817 Alpha virt. eigenvalues -- 1.36807 1.37212 1.38277 1.39098 1.39473 Alpha virt. eigenvalues -- 1.40642 1.40779 1.43031 1.44401 1.44757 Alpha virt. eigenvalues -- 1.45122 1.45883 1.46774 1.48286 1.48956 Alpha virt. eigenvalues -- 1.49042 1.49558 1.50410 1.51364 1.52662 Alpha virt. eigenvalues -- 1.53537 1.53734 1.54704 1.54935 1.55370 Alpha virt. eigenvalues -- 1.56362 1.56687 1.57134 1.58318 1.58671 Alpha virt. eigenvalues -- 1.59108 1.60023 1.60910 1.61309 1.62347 Alpha virt. eigenvalues -- 1.63138 1.63996 1.64799 1.65428 1.66514 Alpha virt. eigenvalues -- 1.67421 1.68212 1.69202 1.70029 1.70645 Alpha virt. eigenvalues -- 1.71204 1.71869 1.72643 1.73268 1.74181 Alpha virt. eigenvalues -- 1.75241 1.76194 1.76611 1.76946 1.77996 Alpha virt. eigenvalues -- 1.79431 1.80436 1.81089 1.81284 1.82244 Alpha virt. eigenvalues -- 1.82866 1.83818 1.84919 1.85672 1.86658 Alpha virt. eigenvalues -- 1.87646 1.88886 1.89588 1.90322 1.91361 Alpha virt. eigenvalues -- 1.91626 1.92242 1.93313 1.95564 1.96067 Alpha virt. eigenvalues -- 1.97565 1.98780 1.99864 2.00943 2.01307 Alpha virt. eigenvalues -- 2.03461 2.04123 2.04179 2.05257 2.06008 Alpha virt. eigenvalues -- 2.07504 2.09299 2.09623 2.11234 2.12386 Alpha virt. eigenvalues -- 2.13212 2.14030 2.15040 2.15945 2.17481 Alpha virt. eigenvalues -- 2.18655 2.19804 2.20159 2.22015 2.23363 Alpha virt. eigenvalues -- 2.24586 2.25984 2.26597 2.27224 2.28660 Alpha virt. eigenvalues -- 2.29338 2.30385 2.32008 2.32612 2.34096 Alpha virt. eigenvalues -- 2.35849 2.36736 2.37950 2.39153 2.41260 Alpha virt. eigenvalues -- 2.41728 2.42486 2.43082 2.45905 2.46692 Alpha virt. eigenvalues -- 2.48082 2.50918 2.53374 2.53654 2.54398 Alpha virt. eigenvalues -- 2.56223 2.57148 2.58075 2.61484 2.63204 Alpha virt. eigenvalues -- 2.64486 2.65423 2.67162 2.68182 2.69678 Alpha virt. eigenvalues -- 2.73802 2.74394 2.76448 2.78048 2.79770 Alpha virt. eigenvalues -- 2.81185 2.83072 2.84696 2.86992 2.88729 Alpha virt. eigenvalues -- 2.89861 2.92056 2.95493 2.96240 2.97902 Alpha virt. eigenvalues -- 3.00017 3.00396 3.02013 3.02955 3.04386 Alpha virt. eigenvalues -- 3.06282 3.09920 3.11399 3.14167 3.16123 Alpha virt. eigenvalues -- 3.17174 3.17984 3.19753 3.21656 3.22980 Alpha virt. eigenvalues -- 3.24911 3.25890 3.29039 3.29307 3.30533 Alpha virt. eigenvalues -- 3.32168 3.34768 3.36193 3.37554 3.38132 Alpha virt. eigenvalues -- 3.39132 3.41209 3.41577 3.42728 3.43379 Alpha virt. eigenvalues -- 3.44392 3.46696 3.47362 3.49215 3.50066 Alpha virt. eigenvalues -- 3.51770 3.53495 3.53877 3.54808 3.56098 Alpha virt. eigenvalues -- 3.57024 3.58472 3.60352 3.61342 3.62405 Alpha virt. eigenvalues -- 3.64192 3.64627 3.66140 3.68796 3.69291 Alpha virt. eigenvalues -- 3.70511 3.71168 3.73715 3.74185 3.74886 Alpha virt. eigenvalues -- 3.75413 3.77204 3.78556 3.79135 3.80446 Alpha virt. eigenvalues -- 3.83195 3.83711 3.86096 3.87217 3.88434 Alpha virt. eigenvalues -- 3.89261 3.91562 3.91829 3.93888 3.95645 Alpha virt. eigenvalues -- 3.96380 3.96947 3.99217 4.01458 4.01995 Alpha virt. eigenvalues -- 4.02407 4.02666 4.05193 4.06251 4.07046 Alpha virt. eigenvalues -- 4.08621 4.09136 4.10088 4.10270 4.11912 Alpha virt. eigenvalues -- 4.13913 4.14367 4.15521 4.17041 4.17503 Alpha virt. eigenvalues -- 4.21391 4.22636 4.24458 4.25539 4.26789 Alpha virt. eigenvalues -- 4.30017 4.32386 4.33400 4.34681 4.36383 Alpha virt. eigenvalues -- 4.40022 4.41334 4.43242 4.44005 4.44827 Alpha virt. eigenvalues -- 4.46211 4.47255 4.47704 4.49625 4.50562 Alpha virt. eigenvalues -- 4.52691 4.53459 4.54026 4.56896 4.58141 Alpha virt. eigenvalues -- 4.59662 4.60427 4.61486 4.61847 4.66548 Alpha virt. eigenvalues -- 4.66965 4.67476 4.69520 4.70496 4.73399 Alpha virt. eigenvalues -- 4.75413 4.78356 4.80392 4.81376 4.82153 Alpha virt. eigenvalues -- 4.83861 4.85445 4.88216 4.89089 4.91071 Alpha virt. eigenvalues -- 4.92694 4.93813 4.96193 4.98391 4.99438 Alpha virt. eigenvalues -- 4.99839 5.01271 5.02222 5.03696 5.05575 Alpha virt. eigenvalues -- 5.06893 5.08646 5.09322 5.11002 5.12792 Alpha virt. eigenvalues -- 5.15150 5.16287 5.18889 5.19740 5.20882 Alpha virt. eigenvalues -- 5.22803 5.24063 5.25165 5.26869 5.28397 Alpha virt. eigenvalues -- 5.30601 5.31507 5.32371 5.35348 5.36667 Alpha virt. eigenvalues -- 5.38595 5.40504 5.45761 5.48531 5.49721 Alpha virt. eigenvalues -- 5.54397 5.55289 5.56367 5.58646 5.61397 Alpha virt. eigenvalues -- 5.63218 5.66551 5.67488 5.69566 5.73431 Alpha virt. eigenvalues -- 5.76023 5.82335 5.84636 5.86757 5.89492 Alpha virt. eigenvalues -- 5.90665 5.91619 5.96694 5.97162 5.99249 Alpha virt. eigenvalues -- 6.01388 6.04046 6.05453 6.12288 6.16379 Alpha virt. eigenvalues -- 6.21596 6.27333 6.29162 6.32647 6.38356 Alpha virt. eigenvalues -- 6.38697 6.42327 6.43870 6.46353 6.48101 Alpha virt. eigenvalues -- 6.51499 6.53980 6.55087 6.57018 6.58340 Alpha virt. eigenvalues -- 6.60117 6.63545 6.66578 6.67506 6.70593 Alpha virt. eigenvalues -- 6.75111 6.76276 6.78022 6.81260 6.86697 Alpha virt. eigenvalues -- 6.94785 6.95600 6.98923 7.02053 7.04103 Alpha virt. eigenvalues -- 7.05168 7.06099 7.09804 7.11743 7.12488 Alpha virt. eigenvalues -- 7.14720 7.17153 7.18347 7.18485 7.24701 Alpha virt. eigenvalues -- 7.27121 7.38311 7.40953 7.43361 7.46151 Alpha virt. eigenvalues -- 7.50795 7.55427 7.70782 7.78280 7.80827 Alpha virt. eigenvalues -- 7.96198 7.98295 8.15292 8.39230 8.52453 Alpha virt. eigenvalues -- 8.70300 14.27082 14.74119 15.23385 15.53584 Alpha virt. eigenvalues -- 17.37770 17.58770 17.73636 18.26177 19.17571 Beta occ. eigenvalues -- -19.34519 -19.34481 -19.30290 -19.30275 -10.36138 Beta occ. eigenvalues -- -10.36122 -10.30520 -10.29527 -10.28989 -1.27100 Beta occ. eigenvalues -- -1.24741 -1.01137 -0.96483 -0.89994 -0.84705 Beta occ. eigenvalues -- -0.80921 -0.72345 -0.69657 -0.63491 -0.61509 Beta occ. eigenvalues -- -0.59527 -0.57321 -0.56007 -0.55292 -0.52094 Beta occ. eigenvalues -- -0.50471 -0.49562 -0.48394 -0.48157 -0.47518 Beta occ. eigenvalues -- -0.45693 -0.43532 -0.40841 -0.37374 -0.35691 Beta occ. eigenvalues -- -0.35142 Beta virt. eigenvalues -- -0.08006 0.02471 0.03391 0.03483 0.04408 Beta virt. eigenvalues -- 0.05200 0.05499 0.05796 0.06588 0.06899 Beta virt. eigenvalues -- 0.07892 0.08108 0.10069 0.10547 0.10634 Beta virt. eigenvalues -- 0.11136 0.11207 0.12166 0.12358 0.12610 Beta virt. eigenvalues -- 0.13697 0.13783 0.14214 0.14645 0.14921 Beta virt. eigenvalues -- 0.15648 0.15858 0.15926 0.16286 0.16978 Beta virt. eigenvalues -- 0.17897 0.18532 0.19350 0.19575 0.20687 Beta virt. eigenvalues -- 0.21015 0.21466 0.21847 0.22370 0.23008 Beta virt. eigenvalues -- 0.23366 0.23487 0.24361 0.24697 0.24819 Beta virt. eigenvalues -- 0.25262 0.26113 0.26834 0.27677 0.28222 Beta virt. eigenvalues -- 0.28709 0.28887 0.29187 0.29348 0.29896 Beta virt. eigenvalues -- 0.30941 0.31131 0.31726 0.32448 0.32911 Beta virt. eigenvalues -- 0.33724 0.33815 0.34259 0.35284 0.35400 Beta virt. eigenvalues -- 0.35851 0.36100 0.37021 0.37548 0.37624 Beta virt. eigenvalues -- 0.37967 0.38736 0.39071 0.39772 0.39978 Beta virt. eigenvalues -- 0.40559 0.41056 0.41456 0.41759 0.42186 Beta virt. eigenvalues -- 0.42605 0.42958 0.43857 0.44146 0.44750 Beta virt. eigenvalues -- 0.45027 0.45351 0.46035 0.46821 0.47499 Beta virt. eigenvalues -- 0.48066 0.48223 0.49151 0.49711 0.50473 Beta virt. eigenvalues -- 0.50684 0.51193 0.51859 0.52120 0.52307 Beta virt. eigenvalues -- 0.52662 0.53778 0.54055 0.54373 0.55455 Beta virt. eigenvalues -- 0.55773 0.56115 0.56949 0.57625 0.57763 Beta virt. eigenvalues -- 0.58047 0.58487 0.60057 0.60549 0.61098 Beta virt. eigenvalues -- 0.61512 0.61616 0.62999 0.63754 0.63796 Beta virt. eigenvalues -- 0.64577 0.65314 0.67164 0.67332 0.67523 Beta virt. eigenvalues -- 0.68411 0.70264 0.71039 0.71677 0.73144 Beta virt. eigenvalues -- 0.73985 0.74553 0.75350 0.75726 0.76450 Beta virt. eigenvalues -- 0.77110 0.77938 0.78046 0.78925 0.80197 Beta virt. eigenvalues -- 0.81041 0.81238 0.81519 0.82463 0.82763 Beta virt. eigenvalues -- 0.83866 0.84144 0.84521 0.85248 0.85649 Beta virt. eigenvalues -- 0.86496 0.87672 0.88741 0.89328 0.89724 Beta virt. eigenvalues -- 0.90131 0.90717 0.91397 0.91723 0.92507 Beta virt. eigenvalues -- 0.93358 0.94193 0.94284 0.95317 0.95979 Beta virt. eigenvalues -- 0.96060 0.96639 0.97418 0.98215 0.98877 Beta virt. eigenvalues -- 0.99106 1.00240 1.00694 1.00944 1.01585 Beta virt. eigenvalues -- 1.02602 1.03788 1.03999 1.05071 1.05617 Beta virt. eigenvalues -- 1.06485 1.07450 1.08031 1.08422 1.09195 Beta virt. eigenvalues -- 1.09775 1.10373 1.11555 1.11870 1.12434 Beta virt. eigenvalues -- 1.12811 1.13831 1.14462 1.14763 1.15542 Beta virt. eigenvalues -- 1.16752 1.17378 1.17914 1.18391 1.18881 Beta virt. eigenvalues -- 1.19435 1.20878 1.21776 1.22077 1.23029 Beta virt. eigenvalues -- 1.23742 1.24236 1.24772 1.25668 1.27061 Beta virt. eigenvalues -- 1.28779 1.29666 1.30167 1.30610 1.30941 Beta virt. eigenvalues -- 1.31166 1.33027 1.33186 1.33871 1.34699 Beta virt. eigenvalues -- 1.35933 1.36841 1.37259 1.38348 1.39171 Beta virt. eigenvalues -- 1.39538 1.40704 1.40849 1.43111 1.44522 Beta virt. eigenvalues -- 1.44836 1.45211 1.45957 1.46870 1.48351 Beta virt. eigenvalues -- 1.49072 1.49149 1.49629 1.50478 1.51423 Beta virt. eigenvalues -- 1.52745 1.53658 1.53828 1.54905 1.55001 Beta virt. eigenvalues -- 1.55439 1.56429 1.56709 1.57187 1.58361 Beta virt. eigenvalues -- 1.58705 1.59258 1.60115 1.60971 1.61375 Beta virt. eigenvalues -- 1.62385 1.63198 1.64070 1.64844 1.65564 Beta virt. eigenvalues -- 1.66555 1.67506 1.68270 1.69271 1.70117 Beta virt. eigenvalues -- 1.70766 1.71274 1.71993 1.72709 1.73366 Beta virt. eigenvalues -- 1.74292 1.75345 1.76316 1.76687 1.77054 Beta virt. eigenvalues -- 1.78053 1.79557 1.80565 1.81259 1.81520 Beta virt. eigenvalues -- 1.82419 1.83067 1.84013 1.85002 1.85765 Beta virt. eigenvalues -- 1.86961 1.87750 1.89027 1.89693 1.90450 Beta virt. eigenvalues -- 1.91441 1.91732 1.92366 1.93400 1.95678 Beta virt. eigenvalues -- 1.96170 1.97663 1.98902 1.99980 2.01111 Beta virt. eigenvalues -- 2.01423 2.03514 2.04252 2.04278 2.05404 Beta virt. eigenvalues -- 2.06220 2.07574 2.09427 2.09754 2.11378 Beta virt. eigenvalues -- 2.12550 2.13313 2.14175 2.15177 2.16191 Beta virt. eigenvalues -- 2.17634 2.18834 2.19973 2.20348 2.22167 Beta virt. eigenvalues -- 2.23531 2.24716 2.26137 2.26781 2.27485 Beta virt. eigenvalues -- 2.28870 2.29617 2.30718 2.32279 2.32893 Beta virt. eigenvalues -- 2.34360 2.36173 2.36941 2.38132 2.39425 Beta virt. eigenvalues -- 2.41514 2.41982 2.43032 2.43354 2.46106 Beta virt. eigenvalues -- 2.46968 2.48421 2.51400 2.53649 2.54060 Beta virt. eigenvalues -- 2.54660 2.56434 2.57564 2.58327 2.61806 Beta virt. eigenvalues -- 2.63556 2.64808 2.65610 2.67485 2.68512 Beta virt. eigenvalues -- 2.70013 2.74068 2.74916 2.76776 2.78449 Beta virt. eigenvalues -- 2.80144 2.81478 2.83529 2.84922 2.87405 Beta virt. eigenvalues -- 2.89041 2.90265 2.92426 2.95835 2.96622 Beta virt. eigenvalues -- 2.98410 3.00362 3.00634 3.02350 3.03235 Beta virt. eigenvalues -- 3.04646 3.06561 3.10217 3.11665 3.14429 Beta virt. eigenvalues -- 3.16350 3.17497 3.18660 3.20048 3.21799 Beta virt. eigenvalues -- 3.23216 3.25083 3.26143 3.29190 3.29487 Beta virt. eigenvalues -- 3.30683 3.32482 3.35069 3.36350 3.37700 Beta virt. eigenvalues -- 3.38343 3.39452 3.41267 3.41823 3.42874 Beta virt. eigenvalues -- 3.43665 3.44523 3.46819 3.47469 3.49338 Beta virt. eigenvalues -- 3.50261 3.51887 3.53632 3.53979 3.54947 Beta virt. eigenvalues -- 3.56169 3.57120 3.58540 3.60577 3.61489 Beta virt. eigenvalues -- 3.62488 3.64319 3.64693 3.66288 3.68860 Beta virt. eigenvalues -- 3.69394 3.70593 3.71288 3.73781 3.74240 Beta virt. eigenvalues -- 3.74957 3.75493 3.77284 3.78619 3.79182 Beta virt. eigenvalues -- 3.80510 3.83245 3.83777 3.86150 3.87296 Beta virt. eigenvalues -- 3.88524 3.89293 3.91621 3.91874 3.94072 Beta virt. eigenvalues -- 3.95749 3.96446 3.97000 3.99297 4.01520 Beta virt. eigenvalues -- 4.02049 4.02449 4.02665 4.05227 4.06330 Beta virt. eigenvalues -- 4.07096 4.08496 4.09206 4.10178 4.10315 Beta virt. eigenvalues -- 4.11945 4.13991 4.14454 4.15591 4.17075 Beta virt. eigenvalues -- 4.17589 4.21434 4.22745 4.24489 4.25584 Beta virt. eigenvalues -- 4.26844 4.30063 4.32431 4.33565 4.34848 Beta virt. eigenvalues -- 4.36454 4.40242 4.41748 4.43245 4.44091 Beta virt. eigenvalues -- 4.44842 4.46363 4.47288 4.47575 4.49800 Beta virt. eigenvalues -- 4.51093 4.52810 4.53653 4.54134 4.56944 Beta virt. eigenvalues -- 4.58220 4.59685 4.60622 4.61573 4.62130 Beta virt. eigenvalues -- 4.66756 4.67206 4.67545 4.69730 4.70542 Beta virt. eigenvalues -- 4.73574 4.75871 4.78558 4.80642 4.81805 Beta virt. eigenvalues -- 4.82381 4.83918 4.85769 4.88291 4.89178 Beta virt. eigenvalues -- 4.91201 4.92922 4.93919 4.96373 4.98494 Beta virt. eigenvalues -- 4.99537 5.00062 5.01342 5.02336 5.03825 Beta virt. eigenvalues -- 5.05707 5.07100 5.08743 5.09426 5.11222 Beta virt. eigenvalues -- 5.12914 5.15281 5.16411 5.19024 5.19821 Beta virt. eigenvalues -- 5.20919 5.22909 5.24207 5.25303 5.26956 Beta virt. eigenvalues -- 5.28661 5.30667 5.31650 5.32467 5.35624 Beta virt. eigenvalues -- 5.36733 5.38640 5.40583 5.45856 5.48580 Beta virt. eigenvalues -- 5.49785 5.54462 5.55321 5.56411 5.58732 Beta virt. eigenvalues -- 5.61504 5.63386 5.66719 5.67602 5.70061 Beta virt. eigenvalues -- 5.74144 5.77447 5.82438 5.84674 5.86848 Beta virt. eigenvalues -- 5.89669 5.90811 5.91681 5.96933 5.97396 Beta virt. eigenvalues -- 5.99458 6.01713 6.04444 6.05745 6.12732 Beta virt. eigenvalues -- 6.17371 6.22398 6.28129 6.29775 6.33193 Beta virt. eigenvalues -- 6.39026 6.39541 6.42916 6.44339 6.46726 Beta virt. eigenvalues -- 6.49408 6.52440 6.54173 6.56439 6.57540 Beta virt. eigenvalues -- 6.58608 6.60809 6.64606 6.67669 6.68673 Beta virt. eigenvalues -- 6.71485 6.75785 6.77259 6.78711 6.82821 Beta virt. eigenvalues -- 6.88141 6.96574 6.96722 7.00891 7.03156 Beta virt. eigenvalues -- 7.05441 7.07157 7.07441 7.11275 7.13310 Beta virt. eigenvalues -- 7.14344 7.16147 7.18877 7.19211 7.19604 Beta virt. eigenvalues -- 7.26406 7.29125 7.39809 7.43019 7.44811 Beta virt. eigenvalues -- 7.47910 7.52645 7.57341 7.72741 7.79128 Beta virt. eigenvalues -- 7.81590 7.98061 7.99499 8.16977 8.39809 Beta virt. eigenvalues -- 8.53091 8.72203 14.28207 14.75107 15.24262 Beta virt. eigenvalues -- 15.54415 17.37781 17.58806 17.73629 18.26197 Beta virt. eigenvalues -- 19.17610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.059291 0.350299 0.399018 0.462703 -0.227914 -0.127213 2 H 0.350299 0.427155 -0.012961 -0.017740 -0.014740 0.001225 3 H 0.399018 -0.012961 0.363825 0.004921 -0.018781 -0.003589 4 H 0.462703 -0.017740 0.004921 0.390154 -0.046516 -0.040065 5 C -0.227914 -0.014740 -0.018781 -0.046516 5.814680 0.447943 6 H -0.127213 0.001225 -0.003589 -0.040065 0.447943 0.670991 7 C 0.100784 -0.034314 0.024559 0.011424 -0.150887 -0.128985 8 H 0.003272 0.006939 -0.017498 0.004858 -0.106271 -0.040603 9 H 0.034688 0.000364 0.008296 0.002382 -0.150481 -0.057870 10 C -0.057848 -0.007128 -0.004850 0.006746 0.146253 -0.014771 11 H -0.000810 -0.021307 -0.006350 0.001065 0.016732 0.001070 12 C -0.009824 0.000482 0.001932 -0.002632 -0.001327 0.007462 13 H 0.000744 0.000362 0.000688 -0.000298 0.000109 0.000680 14 H -0.000295 -0.000095 0.000169 -0.000109 -0.001607 0.000160 15 H -0.002942 -0.000689 -0.000635 -0.000089 0.011889 0.000639 16 O 0.064401 0.017839 -0.005510 0.022845 -0.057466 -0.130881 17 O -0.002265 -0.004634 0.000864 -0.002572 -0.011911 0.019158 18 H 0.003169 0.001097 -0.000325 -0.000633 -0.004269 0.011571 19 O 0.017351 0.009813 0.001241 -0.000280 -0.014685 0.008438 20 O -0.003075 -0.001654 0.000651 -0.000187 0.019502 0.008019 7 8 9 10 11 12 1 C 0.100784 0.003272 0.034688 -0.057848 -0.000810 -0.009824 2 H -0.034314 0.006939 0.000364 -0.007128 -0.021307 0.000482 3 H 0.024559 -0.017498 0.008296 -0.004850 -0.006350 0.001932 4 H 0.011424 0.004858 0.002382 0.006746 0.001065 -0.002632 5 C -0.150887 -0.106271 -0.150481 0.146253 0.016732 -0.001327 6 H -0.128985 -0.040603 -0.057870 -0.014771 0.001070 0.007462 7 C 5.981441 0.160840 0.490674 -0.060504 -0.096143 0.126849 8 H 0.160840 0.764186 -0.197882 -0.084245 0.012563 0.004561 9 H 0.490674 -0.197882 0.838054 0.043357 0.013397 -0.082375 10 C -0.060504 -0.084245 0.043357 5.915433 0.276670 -0.435039 11 H -0.096143 0.012563 0.013397 0.276670 0.586754 -0.143781 12 C 0.126849 0.004561 -0.082375 -0.435039 -0.143781 6.411772 13 H 0.008025 -0.016970 0.007927 0.003670 0.000707 0.395951 14 H -0.001637 0.003970 -0.003863 -0.033758 -0.022663 0.457001 15 H -0.023360 0.014732 -0.044906 -0.043951 0.000585 0.411659 16 O 0.015675 0.006063 0.002050 0.036538 -0.013874 0.002558 17 O -0.042662 0.026500 -0.054593 -0.002015 0.000717 0.000160 18 H 0.003191 0.010403 -0.020567 -0.001508 0.002815 0.008892 19 O 0.012928 -0.017722 0.009351 -0.296903 0.057309 0.043892 20 O -0.025114 0.013226 -0.031831 -0.068428 -0.017004 0.015950 13 14 15 16 17 18 1 C 0.000744 -0.000295 -0.002942 0.064401 -0.002265 0.003169 2 H 0.000362 -0.000095 -0.000689 0.017839 -0.004634 0.001097 3 H 0.000688 0.000169 -0.000635 -0.005510 0.000864 -0.000325 4 H -0.000298 -0.000109 -0.000089 0.022845 -0.002572 -0.000633 5 C 0.000109 -0.001607 0.011889 -0.057466 -0.011911 -0.004269 6 H 0.000680 0.000160 0.000639 -0.130881 0.019158 0.011571 7 C 0.008025 -0.001637 -0.023360 0.015675 -0.042662 0.003191 8 H -0.016970 0.003970 0.014732 0.006063 0.026500 0.010403 9 H 0.007927 -0.003863 -0.044906 0.002050 -0.054593 -0.020567 10 C 0.003670 -0.033758 -0.043951 0.036538 -0.002015 -0.001508 11 H 0.000707 -0.022663 0.000585 -0.013874 0.000717 0.002815 12 C 0.395951 0.457001 0.411659 0.002558 0.000160 0.008892 13 H 0.350951 -0.001773 -0.005429 -0.000081 -0.000365 -0.001137 14 H -0.001773 0.385972 -0.003946 0.000886 -0.000222 0.000773 15 H -0.005429 -0.003946 0.387004 0.000903 0.000491 0.001793 16 O -0.000081 0.000886 0.000903 8.638564 -0.313240 0.012745 17 O -0.000365 -0.000222 0.000491 -0.313240 8.987755 0.049011 18 H -0.001137 0.000773 0.001793 0.012745 0.049011 0.499820 19 O -0.005145 -0.017278 0.013031 -0.018097 0.042004 0.028401 20 O -0.001107 0.009406 0.013987 0.033116 -0.224716 0.058560 19 20 1 C 0.017351 -0.003075 2 H 0.009813 -0.001654 3 H 0.001241 0.000651 4 H -0.000280 -0.000187 5 C -0.014685 0.019502 6 H 0.008438 0.008019 7 C 0.012928 -0.025114 8 H -0.017722 0.013226 9 H 0.009351 -0.031831 10 C -0.296903 -0.068428 11 H 0.057309 -0.017004 12 C 0.043892 0.015950 13 H -0.005145 -0.001107 14 H -0.017278 0.009406 15 H 0.013031 0.013987 16 O -0.018097 0.033116 17 O 0.042004 -0.224716 18 H 0.028401 0.058560 19 O 8.808987 -0.311037 20 O -0.311037 8.965143 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002223 0.001081 -0.001735 -0.001034 -0.007476 0.003491 2 H 0.001081 0.000518 -0.000580 -0.000909 -0.003021 0.000771 3 H -0.001735 -0.000580 0.000647 0.000522 0.002497 0.000053 4 H -0.001034 -0.000909 0.000522 0.000516 0.002842 -0.000798 5 C -0.007476 -0.003021 0.002497 0.002842 0.010899 -0.000151 6 H 0.003491 0.000771 0.000053 -0.000798 -0.000151 0.004909 7 C -0.000548 0.001271 -0.002113 -0.000147 -0.000736 0.002338 8 H 0.000108 -0.000962 0.000750 0.000445 0.002400 -0.003450 9 H -0.000339 0.000597 -0.000497 -0.000228 -0.002273 0.003209 10 C -0.001903 -0.000557 0.000922 0.000062 0.001209 -0.002201 11 H 0.001290 0.001160 -0.000510 -0.000070 -0.004481 0.000255 12 C 0.000534 0.000298 0.000340 0.000007 -0.000234 -0.000246 13 H 0.000063 0.000001 -0.000033 -0.000008 -0.000039 0.000072 14 H -0.000150 -0.000070 0.000020 0.000007 0.000748 0.000006 15 H -0.000061 -0.000027 0.000060 0.000010 0.000121 -0.000131 16 O 0.002322 -0.000369 0.000021 -0.001511 -0.017518 -0.004442 17 O 0.001484 0.000263 -0.000290 0.000441 0.011719 0.003277 18 H -0.001072 -0.000135 0.000119 -0.000044 0.001999 -0.002198 19 O 0.002231 0.000430 -0.000680 -0.000311 -0.005178 0.002119 20 O -0.001113 -0.000552 0.000114 0.000208 0.002498 -0.001167 7 8 9 10 11 12 1 C -0.000548 0.000108 -0.000339 -0.001903 0.001290 0.000534 2 H 0.001271 -0.000962 0.000597 -0.000557 0.001160 0.000298 3 H -0.002113 0.000750 -0.000497 0.000922 -0.000510 0.000340 4 H -0.000147 0.000445 -0.000228 0.000062 -0.000070 0.000007 5 C -0.000736 0.002400 -0.002273 0.001209 -0.004481 -0.000234 6 H 0.002338 -0.003450 0.003209 -0.002201 0.000255 -0.000246 7 C 0.004877 -0.001892 0.003073 0.003563 0.002494 0.005515 8 H -0.001892 -0.003563 0.003398 0.006760 -0.000779 -0.003346 9 H 0.003073 0.003398 -0.004385 -0.007536 0.001905 0.002571 10 C 0.003563 0.006760 -0.007536 -0.009927 -0.007775 0.007292 11 H 0.002494 -0.000779 0.001905 -0.007775 0.014780 -0.007796 12 C 0.005515 -0.003346 0.002571 0.007292 -0.007796 0.009104 13 H -0.000775 0.000369 -0.000133 -0.000938 0.001663 0.001339 14 H -0.000729 -0.000002 -0.000662 -0.005998 -0.003743 0.005083 15 H 0.000512 -0.000497 -0.000052 0.002700 -0.001300 -0.002219 16 O 0.004447 0.000239 0.000220 0.002362 -0.003468 0.001204 17 O -0.005960 -0.000099 0.002488 -0.001318 0.003747 -0.001707 18 H 0.000500 -0.000988 0.004098 -0.001574 -0.000684 -0.000840 19 O -0.004343 -0.000689 0.002491 -0.011239 0.005424 -0.005926 20 O -0.000171 0.000696 -0.003664 0.019437 0.001477 -0.003697 13 14 15 16 17 18 1 C 0.000063 -0.000150 -0.000061 0.002322 0.001484 -0.001072 2 H 0.000001 -0.000070 -0.000027 -0.000369 0.000263 -0.000135 3 H -0.000033 0.000020 0.000060 0.000021 -0.000290 0.000119 4 H -0.000008 0.000007 0.000010 -0.001511 0.000441 -0.000044 5 C -0.000039 0.000748 0.000121 -0.017518 0.011719 0.001999 6 H 0.000072 0.000006 -0.000131 -0.004442 0.003277 -0.002198 7 C -0.000775 -0.000729 0.000512 0.004447 -0.005960 0.000500 8 H 0.000369 -0.000002 -0.000497 0.000239 -0.000099 -0.000988 9 H -0.000133 -0.000662 -0.000052 0.000220 0.002488 0.004098 10 C -0.000938 -0.005998 0.002700 0.002362 -0.001318 -0.001574 11 H 0.001663 -0.003743 -0.001300 -0.003468 0.003747 -0.000684 12 C 0.001339 0.005083 -0.002219 0.001204 -0.001707 -0.000840 13 H -0.000481 -0.001611 0.000059 -0.000183 0.000133 0.000066 14 H -0.001611 0.005551 0.001340 0.000356 -0.000560 -0.000022 15 H 0.000059 0.001340 0.000475 0.000270 -0.000520 -0.000362 16 O -0.000183 0.000356 0.000270 0.306264 -0.080507 -0.004024 17 O 0.000133 -0.000560 -0.000520 -0.080507 0.421712 0.028344 18 H 0.000066 -0.000022 -0.000362 -0.004024 0.028344 -0.125991 19 O -0.000699 0.005394 0.000342 -0.029237 0.022393 -0.005408 20 O 0.000893 -0.004029 -0.001709 0.021021 -0.072697 0.032344 19 20 1 C 0.002231 -0.001113 2 H 0.000430 -0.000552 3 H -0.000680 0.000114 4 H -0.000311 0.000208 5 C -0.005178 0.002498 6 H 0.002119 -0.001167 7 C -0.004343 -0.000171 8 H -0.000689 0.000696 9 H 0.002491 -0.003664 10 C -0.011239 0.019437 11 H 0.005424 0.001477 12 C -0.005926 -0.003697 13 H -0.000699 0.000893 14 H 0.005394 -0.004029 15 H 0.000342 -0.001709 16 O -0.029237 0.021021 17 O 0.022393 -0.072697 18 H -0.005408 0.032344 19 O 0.302358 -0.082773 20 O -0.082773 0.424212 Mulliken charges and spin densities: 1 2 1 C -1.063533 -0.000605 2 H 0.299687 -0.000792 3 H 0.264336 -0.000373 4 H 0.204023 0.000002 5 C 0.349744 -0.004174 6 H 0.366620 0.005717 7 C -0.372784 0.011175 8 H 0.449078 -0.001102 9 H 0.193828 0.004281 10 C 0.682281 -0.006659 11 H 0.351547 0.003589 12 C -1.214146 0.007275 13 H 0.262490 -0.000242 14 H 0.228909 0.000928 15 H 0.269232 -0.000987 16 O -0.315035 0.197468 17 O -0.467466 0.332344 18 H 0.336198 -0.075873 19 O -0.371599 0.196699 20 O -0.453407 0.331329 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.295487 -0.001767 5 C 0.716364 0.001543 7 C 0.270121 0.014354 10 C 1.033828 -0.003070 12 C -0.453516 0.006974 16 O -0.315035 0.197468 17 O -0.467466 0.332344 19 O -0.371599 0.196699 20 O -0.117209 0.255455 APT charges: 1 1 C 0.008405 2 H 0.011001 3 H 0.005235 4 H 0.012864 5 C 0.391830 6 H -0.047825 7 C -0.070386 8 H 0.037154 9 H 0.010564 10 C 0.353595 11 H -0.023601 12 C 0.023824 13 H -0.006406 14 H 0.005884 15 H 0.014785 16 O -0.273480 17 O 0.085520 18 H -0.361752 19 O -0.239403 20 O 0.062191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037505 5 C 0.344006 7 C -0.022668 10 C 0.329994 12 C 0.038087 16 O -0.273480 17 O 0.085520 19 O -0.239403 20 O -0.299561 Electronic spatial extent (au): = 1204.8350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0420 Y= -4.4776 Z= 1.1787 Tot= 4.6304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5405 YY= -56.3524 ZZ= -54.8722 XY= 0.9363 XZ= 0.3048 YZ= 0.8263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3812 YY= -1.4307 ZZ= 0.0495 XY= 0.9363 XZ= 0.3048 YZ= 0.8263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9910 YYY= 5.6681 ZZZ= -1.8951 XYY= 1.2245 XXY= -6.2380 XXZ= -0.0373 XZZ= -0.8749 YZZ= 2.1621 YYZ= 0.3142 XYZ= 2.4119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.0166 YYYY= -508.0476 ZZZZ= -189.3835 XXXY= 1.0811 XXXZ= -8.9530 YYYX= 2.3869 YYYZ= -3.0455 ZZZX= -4.8901 ZZZY= 2.7332 XXYY= -234.6665 XXZZ= -168.3854 YYZZ= -115.1281 XXYZ= 2.2391 YYXZ= 2.4473 ZZXY= 0.0853 N-N= 5.278747046796D+02 E-N=-2.222516649735D+03 KE= 4.949956002371D+02 Exact polarizability: 121.526 -1.454 88.467 -7.334 3.142 72.567 Approx polarizability: 112.176 0.335 98.387 -6.753 6.864 86.834 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00080 -0.90340 -0.32236 -0.30134 2 H(1) -0.00009 -0.40764 -0.14546 -0.13597 3 H(1) -0.00025 -1.13276 -0.40420 -0.37785 4 H(1) -0.00008 -0.34599 -0.12346 -0.11541 5 C(13) -0.00721 -8.10630 -2.89253 -2.70397 6 H(1) 0.00550 24.59677 8.77674 8.20460 7 C(13) -0.00414 -4.64964 -1.65911 -1.55095 8 H(1) -0.00065 -2.90447 -1.03639 -0.96883 9 H(1) -0.00032 -1.44052 -0.51402 -0.48051 10 C(13) -0.00734 -8.25079 -2.94409 -2.75217 11 H(1) -0.00019 -0.84094 -0.30007 -0.28051 12 C(13) 0.00647 7.27591 2.59623 2.42698 13 H(1) -0.00032 -1.42208 -0.50743 -0.47435 14 H(1) -0.00023 -1.03302 -0.36861 -0.34458 15 H(1) -0.00020 -0.87540 -0.31237 -0.29200 16 O(17) 0.02969 -17.99830 -6.42224 -6.00359 17 O(17) -0.00801 4.85395 1.73201 1.61910 18 H(1) -0.02522 -112.71862 -40.22081 -37.59889 19 O(17) 0.03069 -18.60708 -6.63947 -6.20665 20 O(17) -0.00843 5.11271 1.82434 1.70542 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001400 0.005015 -0.003615 2 Atom -0.001584 0.003639 -0.002055 3 Atom -0.000955 0.002926 -0.001971 4 Atom 0.000388 0.002151 -0.002539 5 Atom -0.001952 0.007646 -0.005694 6 Atom -0.003503 0.003269 0.000234 7 Atom 0.024422 -0.009159 -0.015264 8 Atom -0.001996 0.004049 -0.002053 9 Atom -0.002329 -0.000646 0.002975 10 Atom -0.000629 0.006427 -0.005798 11 Atom -0.003935 0.009740 -0.005804 12 Atom 0.012024 -0.006592 -0.005432 13 Atom -0.000727 0.002458 -0.001731 14 Atom 0.003135 -0.000118 -0.003017 15 Atom 0.000711 0.000055 -0.000766 16 Atom 0.803564 -0.509622 -0.293942 17 Atom 1.146148 -0.721204 -0.424944 18 Atom 0.154693 -0.082847 -0.071846 19 Atom 1.025699 -0.519640 -0.506059 20 Atom 1.452004 -0.763527 -0.688477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002904 0.000274 0.001176 2 Atom 0.002091 0.000755 0.003656 3 Atom 0.001643 -0.000137 0.000131 4 Atom 0.004054 0.001078 0.001712 5 Atom 0.000949 -0.001112 -0.006091 6 Atom 0.004616 -0.003413 -0.006152 7 Atom -0.005655 -0.013528 -0.005363 8 Atom -0.000732 -0.000446 -0.004300 9 Atom -0.001355 0.001216 -0.005376 10 Atom -0.003219 -0.001834 -0.005760 11 Atom -0.000526 -0.000804 0.001923 12 Atom -0.006187 0.013967 -0.003465 13 Atom -0.002296 0.001221 -0.002263 14 Atom -0.004677 -0.000473 -0.000208 15 Atom -0.004186 0.004454 -0.002476 16 Atom -0.157874 -0.589720 0.044642 17 Atom -0.298422 -0.794420 0.111037 18 Atom -0.020454 -0.071651 0.014044 19 Atom -0.101502 -0.254854 -0.007216 20 Atom -0.061952 -0.380318 -0.001066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.507 -0.181 -0.169 0.0789 -0.1576 0.9843 1 C(13) Bbb -0.0025 -0.335 -0.120 -0.112 0.9316 -0.3399 -0.1291 Bcc 0.0063 0.843 0.301 0.281 0.3549 0.9272 0.1200 Baa -0.0039 -2.067 -0.738 -0.689 0.1344 -0.4636 0.8758 2 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 0.9512 -0.1874 -0.2452 Bcc 0.0061 3.236 1.155 1.079 0.2778 0.8660 0.4158 Baa -0.0020 -1.086 -0.387 -0.362 0.3168 -0.1297 0.9396 3 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.8840 -0.3185 -0.3421 Bcc 0.0035 1.883 0.672 0.628 0.3437 0.9390 0.0137 Baa -0.0032 -1.700 -0.607 -0.567 0.3498 -0.5163 0.7817 4 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.7148 -0.3923 -0.5789 Bcc 0.0059 3.146 1.123 1.050 0.6055 0.7613 0.2319 Baa -0.0081 -1.092 -0.390 -0.364 0.1131 0.3518 0.9292 5 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 0.9879 -0.1396 -0.0674 Bcc 0.0101 1.362 0.486 0.454 0.1060 0.9256 -0.3634 Baa -0.0059 -3.137 -1.119 -1.046 0.9190 -0.3672 0.1435 6 H(1) Bbb -0.0046 -2.437 -0.870 -0.813 0.1034 0.5758 0.8110 Bcc 0.0104 5.574 1.989 1.859 0.3804 0.7305 -0.5671 Baa -0.0229 -3.069 -1.095 -1.024 0.2949 0.4510 0.8424 7 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 -0.0399 0.8866 -0.4608 Bcc 0.0290 3.890 1.388 1.298 0.9547 -0.1022 -0.2795 Baa -0.0045 -2.396 -0.855 -0.799 0.2837 0.4505 0.8465 8 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 0.9574 -0.0834 -0.2764 Bcc 0.0063 3.358 1.198 1.120 -0.0540 0.8889 -0.4550 Baa -0.0046 -2.447 -0.873 -0.816 0.1937 0.8140 0.5476 9 H(1) Bbb -0.0026 -1.379 -0.492 -0.460 0.9636 -0.0530 -0.2621 Bcc 0.0072 3.826 1.365 1.276 0.1843 -0.5785 0.7946 Baa -0.0091 -1.222 -0.436 -0.408 0.3331 0.3877 0.8595 10 C(13) Bbb -0.0002 -0.023 -0.008 -0.008 0.9123 0.0978 -0.3977 Bcc 0.0093 1.246 0.444 0.415 -0.2383 0.9166 -0.3211 Baa -0.0063 -3.346 -1.194 -1.116 0.3026 -0.1038 0.9474 11 H(1) Bbb -0.0037 -1.990 -0.710 -0.664 0.9521 0.0794 -0.2954 Bcc 0.0100 5.336 1.904 1.780 -0.0445 0.9914 0.1229 Baa -0.0132 -1.768 -0.631 -0.590 -0.4836 0.0062 0.8753 12 C(13) Bbb -0.0084 -1.124 -0.401 -0.375 0.2168 0.9697 0.1129 Bcc 0.0216 2.892 1.032 0.965 0.8480 -0.2443 0.4703 Baa -0.0028 -1.474 -0.526 -0.492 -0.2041 0.3125 0.9277 13 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.8785 0.4767 0.0327 Bcc 0.0047 2.502 0.893 0.835 -0.4320 0.8216 -0.3718 Baa -0.0037 -1.987 -0.709 -0.663 0.5008 0.6804 0.5351 14 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.2904 -0.4503 0.8443 Bcc 0.0065 3.451 1.231 1.151 0.8154 -0.5782 -0.0280 Baa -0.0048 -2.572 -0.918 -0.858 0.7288 0.3176 -0.6066 15 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.1640 0.7792 0.6050 Bcc 0.0076 4.039 1.441 1.347 0.6648 -0.5404 0.5158 Baa -0.5637 40.786 14.554 13.605 0.3904 0.5044 0.7702 16 O(17) Bbb -0.5134 37.146 13.255 12.390 -0.1212 0.8574 -0.5001 Bcc 1.0770 -77.932 -27.808 -25.995 0.9126 -0.1019 -0.3959 Baa -0.7748 56.062 20.004 18.700 0.3238 0.8178 0.4758 17 O(17) Bbb -0.7482 54.137 19.317 18.058 0.2446 -0.5581 0.7929 Bcc 1.5229 -110.198 -39.322 -36.758 0.9140 -0.1404 -0.3808 Baa -0.0974 -51.992 -18.552 -17.343 0.1925 -0.5267 0.8279 18 H(1) Bbb -0.0801 -42.759 -15.257 -14.263 0.2219 0.8452 0.4861 Bcc 0.1776 94.751 33.809 31.605 0.9559 -0.0902 -0.2797 Baa -0.5623 40.684 14.517 13.571 0.1670 0.5377 0.8264 19 O(17) Bbb -0.5109 36.968 13.191 12.331 -0.0341 0.8408 -0.5402 Bcc 1.0731 -77.652 -27.708 -25.902 0.9854 -0.0621 -0.1587 Baa -0.7724 55.893 19.944 18.644 0.1126 0.8461 0.5210 20 O(17) Bbb -0.7468 54.035 19.281 18.024 0.1297 -0.5324 0.8365 Bcc 1.5192 -109.928 -39.225 -36.668 0.9851 -0.0267 -0.1697 --------------------------------------------------------------------------------- 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 ----2000.4373 0.0005 0.0011 0.0012 3.5296 8.2744 Low frequencies --- 10.2987 78.3388 155.7937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.3489395 6.0477429 4.0345144 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 -- -2000.4372 78.3357 155.7930 Red. masses -- 1.1239 4.7978 2.1041 Frc consts -- 2.6498 0.0173 0.0301 IR Inten -- 3067.8780 0.1733 0.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.09 0.20 0.18 -0.01 -0.06 2 1 0.00 0.00 0.00 -0.11 -0.29 0.18 0.08 0.33 -0.14 3 1 0.00 0.00 0.00 -0.13 -0.02 0.36 0.55 -0.08 -0.23 4 1 0.00 0.00 0.00 -0.07 -0.06 0.19 0.08 -0.29 0.10 5 6 0.00 -0.01 0.00 0.02 0.02 0.02 0.01 0.02 0.02 6 1 -0.01 0.02 -0.01 0.07 0.18 0.04 -0.05 -0.06 -0.01 7 6 0.00 0.00 0.00 0.04 0.02 -0.03 0.01 0.11 0.07 8 1 -0.02 0.00 0.01 0.06 0.02 -0.04 0.02 0.16 0.19 9 1 0.00 0.00 0.00 0.07 0.02 -0.04 0.01 0.21 -0.02 10 6 0.00 0.01 -0.01 -0.01 0.05 -0.06 -0.04 -0.01 0.03 11 1 0.00 -0.01 0.01 -0.11 0.16 -0.14 -0.15 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 -0.16 -0.15 -0.02 -0.14 -0.07 13 1 0.01 0.00 0.01 -0.07 -0.23 -0.29 -0.10 -0.14 -0.06 14 1 -0.01 0.00 0.00 -0.04 -0.11 -0.18 -0.09 -0.24 -0.13 15 1 0.00 0.00 0.00 0.10 -0.28 -0.06 0.12 -0.16 -0.11 16 8 0.01 0.03 0.02 0.05 -0.06 -0.14 -0.06 0.02 0.03 17 8 -0.04 -0.03 -0.01 -0.11 0.04 -0.17 -0.04 0.04 -0.02 18 1 0.95 -0.09 -0.28 -0.05 0.04 0.04 -0.04 0.01 -0.02 19 8 -0.01 -0.03 -0.02 0.11 0.14 0.09 0.00 -0.02 0.01 20 8 -0.02 0.03 0.03 0.01 0.04 0.25 -0.03 0.00 0.00 4 5 6 A A A Frequencies -- 210.2220 218.3712 221.9653 Red. masses -- 2.0362 1.0637 1.8390 Frc consts -- 0.0530 0.0299 0.0534 IR Inten -- 0.1038 0.0947 0.3562 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.04 0.02 0.00 0.00 -0.05 0.04 0.01 2 1 0.39 -0.31 0.15 0.04 0.00 0.01 -0.35 0.42 -0.19 3 1 -0.33 0.08 0.14 0.02 0.00 0.01 0.41 -0.05 -0.22 4 1 0.25 0.25 -0.43 0.03 -0.01 -0.02 -0.20 -0.21 0.41 5 6 0.02 0.02 -0.01 0.00 0.00 0.01 0.02 0.01 0.00 6 1 -0.06 0.05 -0.07 -0.01 0.01 -0.01 0.02 0.09 -0.01 7 6 -0.01 -0.01 0.09 0.00 0.00 0.02 0.00 -0.07 0.02 8 1 -0.04 -0.01 0.09 0.00 0.01 0.04 -0.04 -0.08 -0.01 9 1 -0.01 0.00 0.08 -0.01 0.02 0.01 0.01 -0.10 0.05 10 6 -0.05 -0.02 0.05 -0.01 0.00 0.01 -0.01 -0.03 0.02 11 1 -0.09 -0.03 0.08 -0.01 0.00 0.02 0.01 -0.05 0.02 12 6 0.01 0.03 -0.11 -0.01 0.00 0.00 0.03 0.10 -0.03 13 1 0.08 0.08 -0.01 0.12 -0.24 -0.52 0.15 0.13 0.01 14 1 -0.11 -0.05 -0.22 0.03 0.55 0.07 -0.02 0.14 -0.07 15 1 0.11 0.11 -0.23 -0.18 -0.36 0.42 -0.01 0.17 -0.08 16 8 0.11 0.01 -0.04 0.02 0.00 0.00 0.10 -0.01 -0.06 17 8 0.00 0.02 0.00 0.01 0.01 -0.01 0.00 0.03 -0.05 18 1 0.01 0.05 0.04 0.01 0.02 -0.01 0.02 0.03 0.03 19 8 -0.15 -0.03 0.05 -0.04 -0.01 0.00 -0.10 -0.03 0.04 20 8 -0.02 -0.03 0.03 0.00 0.00 -0.02 0.00 -0.06 0.06 7 8 9 A A A Frequencies -- 259.8260 312.4364 335.6463 Red. masses -- 4.9449 4.2204 3.1666 Frc consts -- 0.1967 0.2427 0.2102 IR Inten -- 3.5517 1.0992 2.6617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 -0.03 0.12 -0.14 0.06 0.13 0.00 0.08 2 1 0.08 0.07 0.03 0.21 -0.25 0.12 0.14 -0.05 0.09 3 1 -0.31 0.14 -0.06 0.24 -0.05 0.27 0.20 0.04 0.17 4 1 0.06 0.41 -0.15 0.10 -0.36 -0.08 0.11 -0.10 0.05 5 6 0.06 0.04 0.03 -0.06 0.05 -0.03 0.10 0.07 0.00 6 1 0.15 -0.07 0.11 -0.05 0.00 -0.02 0.14 0.11 0.02 7 6 0.10 -0.03 -0.04 -0.05 0.08 -0.09 0.07 -0.10 -0.11 8 1 0.01 -0.02 -0.01 -0.06 0.11 -0.02 -0.01 -0.18 -0.27 9 1 0.15 -0.04 -0.05 0.02 0.12 -0.15 0.21 -0.25 -0.02 10 6 0.15 -0.11 -0.01 -0.07 -0.02 -0.12 0.02 -0.03 -0.12 11 1 0.20 -0.16 0.02 -0.01 -0.06 -0.09 0.10 0.00 -0.17 12 6 0.20 0.02 -0.02 -0.09 0.17 -0.01 -0.09 -0.08 0.14 13 1 0.36 -0.01 -0.11 0.04 0.20 0.04 -0.32 -0.06 0.21 14 1 0.17 0.20 -0.04 -0.03 0.27 0.05 0.14 -0.20 0.33 15 1 0.11 0.00 0.03 -0.28 0.24 -0.02 -0.22 -0.08 0.18 16 8 -0.20 0.05 0.08 -0.13 0.09 0.02 0.10 0.06 -0.02 17 8 -0.16 0.15 -0.10 0.09 0.02 0.00 -0.07 0.09 0.05 18 1 -0.15 -0.06 -0.05 0.10 -0.12 0.06 -0.07 0.07 0.05 19 8 0.06 -0.13 0.00 0.00 -0.01 -0.06 -0.10 0.01 -0.05 20 8 -0.12 -0.16 0.09 0.13 -0.21 0.17 -0.12 -0.01 -0.01 10 11 12 A A A Frequencies -- 357.1542 401.2565 468.2621 Red. masses -- 4.2057 2.3887 4.3830 Frc consts -- 0.3161 0.2266 0.5662 IR Inten -- 1.0606 3.2041 2.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 -0.03 0.10 -0.03 0.09 0.10 0.05 2 1 0.24 0.24 0.05 -0.04 0.16 -0.04 0.24 0.25 0.14 3 1 -0.05 -0.03 -0.25 -0.22 0.03 -0.19 0.12 0.06 -0.04 4 1 0.14 0.18 -0.19 0.02 0.34 0.00 0.11 0.04 -0.10 5 6 -0.01 -0.10 0.18 0.07 -0.06 0.06 -0.07 0.08 0.11 6 1 -0.02 -0.20 0.19 0.07 -0.05 0.06 -0.13 0.21 0.06 7 6 0.00 -0.17 0.03 0.09 0.15 0.01 -0.09 -0.05 0.06 8 1 0.05 -0.29 -0.23 0.27 0.30 0.33 -0.14 -0.17 -0.20 9 1 0.07 -0.36 0.18 0.08 0.43 -0.25 0.01 -0.27 0.22 10 6 -0.08 0.05 -0.04 -0.03 0.01 -0.08 -0.10 -0.03 0.00 11 1 -0.06 0.10 -0.10 -0.06 -0.03 -0.04 -0.14 -0.04 0.02 12 6 -0.12 0.03 0.01 -0.09 0.02 0.05 -0.10 0.09 -0.07 13 1 -0.17 0.05 0.06 -0.17 0.03 0.08 0.16 0.11 -0.08 14 1 -0.06 -0.02 0.07 0.04 0.00 0.16 -0.19 0.27 -0.15 15 1 -0.16 0.05 0.00 -0.21 0.03 0.07 -0.19 0.16 -0.11 16 8 -0.07 -0.12 0.14 0.08 -0.11 0.00 0.11 -0.05 -0.05 17 8 0.06 0.10 -0.24 -0.02 -0.07 0.00 -0.10 -0.06 0.07 18 1 0.05 0.06 -0.12 -0.03 -0.03 0.01 -0.05 -0.12 0.03 19 8 -0.02 0.08 0.01 -0.02 0.02 -0.07 0.31 -0.05 -0.10 20 8 0.12 0.05 0.01 -0.02 -0.08 0.06 -0.11 -0.03 -0.03 13 14 15 A A A Frequencies -- 538.3357 616.2057 636.4419 Red. masses -- 4.2454 3.2987 2.8212 Frc consts -- 0.7249 0.7380 0.6733 IR Inten -- 5.4764 0.1575 5.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 0.09 -0.05 -0.07 -0.04 0.00 -0.01 -0.02 2 1 0.17 0.31 0.14 -0.03 -0.04 -0.03 -0.30 -0.22 -0.20 3 1 0.10 0.14 -0.01 -0.03 -0.07 -0.06 -0.13 0.03 0.07 4 1 0.11 0.18 0.01 -0.06 -0.10 -0.06 -0.02 0.21 0.29 5 6 -0.01 0.16 0.04 -0.07 -0.04 0.03 0.21 -0.01 -0.12 6 1 0.04 0.26 0.07 -0.14 -0.06 -0.02 0.17 -0.11 -0.14 7 6 0.01 0.03 0.00 -0.04 0.05 0.07 0.11 0.00 0.10 8 1 -0.17 -0.13 -0.34 0.07 -0.12 -0.30 0.01 -0.15 -0.23 9 1 0.10 -0.28 0.25 -0.19 -0.20 0.35 0.06 -0.24 0.34 10 6 0.05 0.09 0.01 0.05 0.24 0.05 -0.06 0.06 0.07 11 1 0.08 0.04 0.06 0.07 0.04 0.23 -0.22 0.00 0.17 12 6 0.06 -0.03 0.03 0.08 0.00 0.03 -0.13 0.04 -0.02 13 1 -0.13 -0.07 -0.03 -0.28 -0.11 -0.13 -0.15 0.02 -0.04 14 1 0.08 -0.14 0.04 0.06 -0.22 0.00 -0.15 0.04 -0.03 15 1 0.19 -0.13 0.08 0.42 -0.23 0.13 -0.11 0.01 -0.01 16 8 -0.16 -0.04 -0.14 0.08 -0.01 0.04 -0.08 0.03 -0.02 17 8 0.05 -0.28 -0.02 0.00 0.08 0.00 -0.11 0.01 0.03 18 1 0.01 -0.15 0.03 -0.01 -0.05 0.04 0.05 -0.16 0.22 19 8 -0.12 0.03 -0.01 -0.02 0.03 -0.19 0.03 -0.03 -0.01 20 8 0.04 -0.03 0.02 -0.04 -0.17 0.04 0.12 -0.03 -0.03 16 17 18 A A A Frequencies -- 654.6892 807.5239 842.3134 Red. masses -- 5.9569 3.5300 1.1356 Frc consts -- 1.5043 1.3562 0.4747 IR Inten -- 4.8161 7.2458 75.6720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.05 -0.08 -0.05 0.00 0.00 0.00 2 1 -0.21 -0.19 -0.15 0.00 0.04 -0.02 0.00 0.00 0.00 3 1 -0.07 0.03 0.09 -0.10 -0.15 -0.21 0.00 0.00 -0.01 4 1 -0.02 0.10 0.20 -0.03 -0.04 -0.12 0.00 0.00 0.00 5 6 0.14 -0.01 -0.09 -0.05 -0.01 0.06 0.00 0.00 0.00 6 1 0.13 -0.13 -0.08 -0.20 0.19 -0.06 0.00 0.01 0.00 7 6 0.07 0.01 0.05 0.11 -0.09 0.28 0.01 -0.02 0.02 8 1 0.00 -0.08 -0.14 0.10 -0.08 0.30 0.01 -0.03 0.00 9 1 0.03 -0.12 0.17 0.24 -0.05 0.20 0.00 0.00 0.00 10 6 -0.05 0.04 0.06 0.01 -0.12 -0.08 0.00 0.01 0.00 11 1 -0.15 0.03 0.09 -0.19 -0.05 -0.07 0.01 0.00 0.01 12 6 -0.11 0.02 -0.02 0.07 -0.05 -0.01 -0.01 0.00 0.00 13 1 -0.06 0.02 -0.04 0.12 0.04 0.18 -0.03 0.00 -0.01 14 1 -0.14 0.06 -0.05 0.34 0.05 0.24 0.00 -0.01 0.00 15 1 -0.10 0.03 -0.03 -0.33 0.08 0.02 0.00 -0.01 0.01 16 8 -0.06 0.06 0.03 -0.07 0.12 -0.11 -0.01 0.00 -0.02 17 8 0.35 -0.06 -0.10 0.03 -0.01 0.02 -0.04 -0.01 0.05 18 1 -0.13 0.17 -0.51 0.02 -0.08 0.11 -0.17 0.60 -0.78 19 8 0.08 -0.01 0.03 -0.01 0.12 -0.13 0.00 0.00 -0.01 20 8 -0.36 -0.01 0.09 -0.01 0.03 0.03 0.05 -0.02 0.02 19 20 21 A A A Frequencies -- 850.3052 898.9252 919.1671 Red. masses -- 2.7920 1.9749 1.9646 Frc consts -- 1.1894 0.9402 0.9780 IR Inten -- 0.4952 5.4948 6.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.01 -0.05 -0.05 -0.07 0.03 -0.08 0.06 2 1 -0.20 -0.27 -0.14 -0.05 -0.10 -0.07 0.01 0.25 0.03 3 1 0.07 0.26 0.37 -0.02 -0.03 -0.01 -0.23 -0.27 -0.38 4 1 0.00 0.09 0.31 -0.06 -0.13 -0.11 0.12 0.31 0.06 5 6 0.07 0.04 -0.11 -0.04 0.10 0.02 0.05 -0.09 0.06 6 1 -0.06 -0.23 -0.16 -0.04 0.00 0.03 0.16 0.01 0.11 7 6 -0.15 -0.01 0.04 0.05 0.18 -0.01 -0.04 0.07 -0.11 8 1 -0.37 0.02 0.13 -0.12 -0.06 -0.51 -0.06 -0.01 -0.27 9 1 -0.22 0.03 0.03 0.19 -0.24 0.31 -0.03 -0.08 0.02 10 6 -0.04 -0.11 0.01 -0.02 -0.02 -0.05 -0.06 -0.06 0.07 11 1 -0.09 -0.09 0.01 -0.30 0.02 0.00 -0.07 -0.10 0.11 12 6 0.09 -0.05 0.04 0.05 -0.06 -0.01 0.02 -0.06 0.07 13 1 0.30 -0.01 0.10 0.25 0.04 0.17 0.43 -0.04 0.05 14 1 0.08 0.06 0.03 0.20 0.13 0.14 -0.26 0.12 -0.16 15 1 -0.02 0.04 -0.02 -0.31 0.12 -0.06 0.12 0.07 -0.08 16 8 0.02 -0.09 0.10 0.04 -0.07 0.06 -0.01 0.05 -0.06 17 8 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.02 0.02 18 1 -0.02 0.04 -0.04 -0.01 0.06 -0.08 0.00 0.05 0.00 19 8 -0.02 0.12 -0.14 -0.02 -0.03 0.05 -0.02 0.05 -0.06 20 8 0.01 0.02 0.04 0.00 0.01 0.00 0.00 0.02 0.02 22 23 24 A A A Frequencies -- 961.4156 1014.1612 1055.6774 Red. masses -- 1.9620 1.6626 1.3345 Frc consts -- 1.0685 1.0075 0.8763 IR Inten -- 1.3666 1.4853 1.7456 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.07 0.01 0.10 0.02 -0.07 0.00 0.04 2 1 -0.13 0.08 -0.06 0.06 -0.07 0.06 0.27 0.22 0.23 3 1 -0.19 -0.10 -0.13 0.17 0.21 0.27 0.15 -0.06 -0.12 4 1 0.12 0.39 0.30 -0.04 -0.12 0.02 -0.02 -0.18 -0.34 5 6 0.01 -0.10 0.01 -0.05 -0.09 -0.02 0.08 -0.01 -0.07 6 1 -0.12 -0.13 -0.08 -0.11 -0.14 -0.06 0.41 0.15 0.15 7 6 -0.13 0.03 0.03 0.05 -0.04 -0.02 -0.02 -0.02 -0.01 8 1 -0.19 0.01 -0.02 0.57 -0.05 -0.07 -0.11 0.02 0.07 9 1 -0.24 0.01 0.09 -0.13 0.05 -0.04 -0.37 0.07 0.04 10 6 0.01 0.07 -0.10 -0.08 0.09 0.01 0.01 0.02 0.06 11 1 -0.13 0.17 -0.16 -0.30 0.17 0.00 -0.23 0.03 0.13 12 6 0.08 0.00 -0.07 0.04 -0.08 0.04 0.01 -0.02 -0.06 13 1 -0.16 0.06 0.09 0.42 0.01 0.17 -0.05 0.05 0.10 14 1 0.44 -0.04 0.25 -0.01 0.15 0.01 0.23 0.03 0.14 15 1 -0.24 0.01 0.05 -0.10 0.12 -0.10 -0.28 0.03 0.00 16 8 0.00 0.03 -0.04 -0.01 0.03 -0.04 -0.01 -0.01 0.02 17 8 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 19 8 0.02 -0.05 0.08 0.00 0.00 0.02 0.00 0.01 -0.02 20 8 -0.01 -0.02 -0.03 0.00 -0.04 -0.02 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1083.4351 1128.9819 1156.0615 Red. masses -- 2.4334 3.0330 3.1878 Frc consts -- 1.6829 2.2777 2.5102 IR Inten -- 22.6395 28.0508 36.0551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.04 0.01 0.00 0.02 0.02 0.02 0.00 2 1 -0.07 -0.01 -0.08 0.01 0.05 0.02 -0.03 0.00 -0.02 3 1 -0.11 -0.16 -0.21 -0.02 -0.01 -0.01 -0.01 0.05 0.06 4 1 0.02 0.04 -0.06 0.01 0.06 0.05 0.01 0.03 0.04 5 6 0.09 0.14 0.00 -0.04 -0.01 -0.02 -0.06 0.00 -0.01 6 1 0.17 0.33 0.04 -0.13 -0.10 -0.06 -0.01 -0.17 0.04 7 6 -0.04 -0.08 0.03 0.01 0.03 0.03 0.06 0.01 -0.07 8 1 -0.13 0.04 0.28 -0.17 0.02 0.04 0.12 -0.01 -0.13 9 1 0.19 0.09 -0.21 -0.12 -0.04 0.15 0.18 -0.04 -0.08 10 6 -0.13 0.11 -0.06 0.25 -0.01 0.06 -0.11 -0.15 0.12 11 1 -0.08 0.40 -0.34 0.38 0.24 -0.20 -0.31 -0.06 0.11 12 6 0.07 -0.02 0.08 -0.15 -0.09 -0.03 0.07 0.10 -0.04 13 1 0.29 -0.03 0.03 0.24 0.02 0.10 -0.41 0.04 -0.07 14 1 -0.10 0.05 -0.06 -0.28 0.23 -0.13 0.30 -0.24 0.15 15 1 0.26 0.01 -0.02 -0.38 0.19 -0.23 0.11 -0.20 0.25 16 8 -0.01 -0.02 0.04 0.00 -0.02 0.00 -0.04 -0.10 -0.07 17 8 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.03 0.08 0.07 18 1 0.10 -0.03 -0.07 0.19 -0.01 -0.08 0.38 -0.03 -0.10 19 8 0.02 0.05 0.07 -0.01 0.16 0.07 0.03 0.17 0.08 20 8 -0.01 -0.11 -0.07 -0.02 -0.14 -0.10 -0.03 -0.11 -0.09 28 29 30 A A A Frequencies -- 1165.1811 1180.8358 1198.5458 Red. masses -- 6.4819 2.1320 2.3936 Frc consts -- 5.1849 1.7515 2.0259 IR Inten -- 16.4007 11.7143 7.9080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.08 -0.08 0.00 0.02 0.02 -0.15 2 1 -0.05 -0.31 -0.09 -0.23 0.01 -0.19 -0.16 -0.45 -0.23 3 1 0.06 0.11 0.15 -0.26 -0.13 -0.13 0.01 0.17 0.22 4 1 -0.09 -0.24 0.02 0.11 0.29 0.22 -0.11 -0.22 0.12 5 6 0.04 -0.11 0.17 -0.09 0.13 -0.01 0.06 0.01 0.22 6 1 0.17 -0.15 0.26 -0.14 0.25 -0.06 0.32 0.01 0.41 7 6 -0.03 0.04 -0.06 0.03 -0.09 -0.09 -0.05 -0.03 -0.06 8 1 -0.17 0.03 -0.07 0.36 0.01 0.09 -0.25 0.07 0.16 9 1 0.02 -0.07 0.02 -0.02 0.09 -0.24 -0.06 0.02 -0.09 10 6 -0.04 -0.09 0.07 0.04 0.05 0.15 0.03 0.06 0.06 11 1 -0.13 -0.03 0.05 -0.14 -0.02 0.27 0.01 0.08 0.05 12 6 0.04 0.05 -0.04 -0.01 -0.04 -0.07 -0.01 -0.04 -0.04 13 1 -0.24 0.02 -0.04 -0.05 0.06 0.14 0.02 0.03 0.09 14 1 0.18 -0.13 0.09 0.18 0.07 0.11 0.07 0.08 0.04 15 1 0.03 -0.10 0.13 -0.33 0.03 -0.02 -0.19 0.05 -0.05 16 8 0.13 0.35 0.13 0.02 0.01 0.06 -0.04 -0.04 -0.12 17 8 -0.13 -0.26 -0.18 -0.02 -0.03 -0.03 0.03 0.04 0.06 18 1 -0.27 0.11 -0.02 -0.06 0.00 0.02 0.07 -0.03 0.03 19 8 0.03 0.13 0.07 -0.01 -0.01 -0.05 -0.01 -0.02 -0.03 20 8 0.01 -0.10 -0.08 0.01 0.01 0.02 0.00 0.01 0.02 31 32 33 A A A Frequencies -- 1273.2539 1322.1465 1360.1060 Red. masses -- 1.2661 1.4177 1.2229 Frc consts -- 1.2094 1.4601 1.3328 IR Inten -- 16.4369 4.4814 9.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.04 0.01 -0.01 -0.01 0.02 -0.02 2 1 -0.07 -0.10 -0.09 0.12 -0.01 0.09 0.06 -0.05 0.03 3 1 -0.02 0.02 0.02 0.12 0.02 0.02 0.07 0.06 0.06 4 1 0.00 -0.01 0.05 -0.04 -0.02 0.00 -0.03 -0.02 0.06 5 6 0.04 0.02 0.03 0.08 -0.04 0.00 0.03 -0.11 0.02 6 1 0.09 0.49 0.03 -0.15 0.19 -0.19 -0.33 0.69 -0.31 7 6 -0.06 0.02 0.03 -0.10 0.04 0.01 0.02 0.01 -0.04 8 1 0.56 -0.06 -0.19 0.28 -0.03 -0.15 -0.31 0.03 0.03 9 1 -0.51 0.05 0.16 0.44 -0.04 -0.11 0.14 -0.02 -0.07 10 6 0.03 -0.07 -0.07 -0.07 0.01 0.08 0.04 0.01 0.01 11 1 0.06 -0.19 0.03 0.64 -0.03 -0.10 -0.35 0.05 0.09 12 6 -0.01 0.02 0.01 0.01 -0.03 -0.07 0.01 0.01 0.02 13 1 0.00 -0.03 -0.08 0.01 0.07 0.15 -0.07 -0.02 -0.03 14 1 -0.05 -0.07 -0.03 0.20 0.04 0.11 -0.07 0.02 -0.05 15 1 0.05 -0.01 0.01 -0.14 -0.04 0.01 0.00 0.03 0.00 16 8 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.04 0.00 -0.02 0.00 0.00 0.01 -0.03 0.00 0.00 19 8 0.00 0.03 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1373.9410 1384.7286 1412.9595 Red. masses -- 1.5415 1.3034 1.4254 Frc consts -- 1.7144 1.4725 1.6767 IR Inten -- 12.2577 5.6323 8.2573 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.05 -0.04 2 1 0.05 0.14 -0.03 0.00 0.00 0.00 0.12 0.21 0.05 3 1 -0.06 0.13 0.26 0.03 0.00 0.01 0.14 0.10 0.25 4 1 0.02 0.18 0.27 0.01 0.02 -0.02 0.03 0.24 0.08 5 6 -0.14 -0.08 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.02 6 1 0.52 0.43 0.34 0.07 0.00 0.04 0.22 -0.06 0.14 7 6 0.07 0.02 0.04 -0.04 0.03 0.01 -0.12 0.00 0.03 8 1 -0.19 0.00 0.01 0.24 -0.01 -0.07 0.22 -0.01 0.01 9 1 0.03 -0.02 0.09 0.05 -0.04 0.04 0.48 -0.07 -0.12 10 6 -0.06 0.00 0.01 0.05 -0.08 0.08 0.10 0.01 -0.03 11 1 0.29 0.05 -0.14 -0.23 0.69 -0.55 -0.41 -0.09 0.22 12 6 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.07 0.02 0.00 13 1 0.04 0.02 0.05 -0.17 -0.02 -0.07 0.23 0.02 -0.04 14 1 0.05 0.02 0.03 -0.11 -0.08 -0.10 0.11 -0.05 0.15 15 1 0.02 -0.03 0.01 -0.07 0.00 0.07 0.23 -0.06 -0.03 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1415.5325 1430.4173 1479.9618 Red. masses -- 1.2546 1.3841 1.0781 Frc consts -- 1.4812 1.6685 1.3913 IR Inten -- 6.1497 19.3262 4.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.06 -0.10 -0.07 -0.01 0.01 0.02 2 1 0.09 0.13 0.04 0.25 0.35 0.11 -0.06 -0.21 -0.01 3 1 0.08 0.06 0.15 0.25 0.13 0.41 0.22 -0.05 -0.14 4 1 0.01 0.15 0.06 0.02 0.41 0.15 0.05 0.15 -0.07 5 6 0.00 0.01 -0.01 0.04 0.05 0.06 -0.02 -0.01 -0.01 6 1 0.09 -0.07 0.06 -0.27 -0.10 -0.15 0.02 0.05 0.01 7 6 -0.04 0.00 0.01 0.06 -0.01 -0.04 -0.01 0.02 -0.07 8 1 0.09 0.00 0.02 -0.08 0.05 0.09 0.15 0.27 0.51 9 1 0.16 -0.03 -0.03 -0.37 -0.02 0.13 0.06 -0.49 0.39 10 6 -0.01 0.02 -0.02 -0.03 -0.01 0.01 -0.02 0.00 0.00 11 1 -0.02 -0.16 0.14 0.09 0.08 -0.11 0.06 -0.02 0.00 12 6 0.12 -0.03 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.01 13 1 -0.50 -0.15 -0.15 0.08 0.03 0.04 0.05 -0.08 -0.17 14 1 -0.31 0.14 -0.31 0.04 -0.06 0.03 0.09 -0.08 0.08 15 1 -0.42 0.31 -0.12 0.04 -0.08 0.06 -0.01 0.11 -0.10 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.03 19 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.6880 1493.6170 1507.4503 Red. masses -- 1.0471 1.0529 1.0523 Frc consts -- 1.3709 1.3840 1.4088 IR Inten -- 2.6868 11.7341 7.0974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 -0.37 0.03 -0.09 0.31 -0.07 -0.03 0.01 -0.02 3 1 0.47 -0.08 -0.20 -0.33 0.07 0.18 0.04 0.01 0.02 4 1 0.08 0.36 -0.03 -0.03 -0.26 -0.08 0.02 0.03 -0.04 5 6 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 6 1 0.06 0.01 0.06 -0.02 0.00 -0.04 -0.02 0.00 -0.01 7 6 0.00 0.00 0.01 -0.02 0.01 -0.03 0.01 0.00 0.00 8 1 -0.01 -0.04 -0.06 0.11 0.13 0.24 0.00 -0.04 -0.08 9 1 -0.02 0.06 -0.03 0.04 -0.24 0.19 -0.07 0.06 -0.03 10 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.03 0.02 11 1 -0.05 -0.03 0.01 -0.05 -0.02 0.00 0.00 0.06 -0.07 12 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.03 -0.04 0.02 13 1 -0.15 0.18 0.40 -0.18 0.18 0.41 -0.31 -0.10 -0.11 14 1 -0.15 0.29 -0.14 -0.13 0.35 -0.11 0.25 0.51 0.27 15 1 0.12 -0.23 0.17 0.17 -0.22 0.14 0.43 0.26 -0.44 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 -0.01 0.00 -0.01 0.01 -0.01 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 43 44 45 A A A Frequencies -- 1514.3784 1708.6906 3056.9048 Red. masses -- 1.0492 1.0367 1.0832 Frc consts -- 1.4177 1.7833 5.9638 IR Inten -- 8.7962 62.6385 19.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.53 -0.18 0.31 0.00 0.00 0.00 0.04 0.00 -0.06 3 1 -0.19 -0.09 -0.26 0.00 0.00 0.00 0.00 0.03 -0.02 4 1 -0.20 -0.15 0.61 0.00 0.00 0.00 0.05 -0.02 0.01 5 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.05 -0.01 -0.07 6 1 0.00 -0.06 -0.01 0.00 0.01 0.00 -0.55 0.07 0.78 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.06 0.03 0.07 0.00 0.00 0.00 0.00 0.17 -0.07 9 1 -0.02 -0.06 0.05 0.00 0.00 0.01 -0.04 -0.11 -0.11 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 -0.04 0.02 14 1 0.00 0.08 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 15 1 0.07 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 16 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.24 0.80 0.54 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.6130 3064.9507 3080.8834 Red. masses -- 1.0356 1.0361 1.0651 Frc consts -- 5.7232 5.7345 5.9567 IR Inten -- 16.2774 9.5760 17.5670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.00 0.00 -0.01 2 1 -0.03 0.00 0.04 -0.31 0.01 0.49 -0.05 0.00 0.08 3 1 0.00 0.05 -0.02 -0.01 0.54 -0.26 0.00 0.02 -0.01 4 1 0.05 -0.01 0.01 0.50 -0.13 0.11 0.04 -0.01 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 6 1 -0.04 0.01 0.06 -0.01 0.00 0.01 0.13 -0.02 -0.18 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.06 8 1 0.00 -0.07 0.03 0.00 -0.06 0.03 -0.02 0.76 -0.33 9 1 0.01 0.02 0.02 0.01 0.03 0.03 -0.12 -0.33 -0.34 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 -0.02 -0.02 -0.05 -0.06 -0.01 -0.02 -0.02 12 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.56 -0.27 0.00 -0.05 0.03 0.00 0.04 -0.02 14 1 -0.35 -0.03 0.41 0.03 0.00 -0.04 -0.05 0.00 0.05 15 1 -0.12 -0.38 -0.36 0.01 0.04 0.04 -0.01 -0.04 -0.04 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 -- 3091.5389 3128.8221 3141.5273 Red. masses -- 1.0853 1.0997 1.1020 Frc consts -- 6.1117 6.3428 6.4080 IR Inten -- 10.9287 5.0148 13.0959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.08 -0.04 0.00 -0.02 0.01 0.00 -0.03 0.01 4 1 0.06 -0.02 0.02 0.04 -0.01 0.01 0.05 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.00 -0.03 -0.02 0.00 0.03 0.00 0.00 0.00 7 6 0.00 0.02 0.01 -0.02 -0.08 -0.03 0.00 -0.01 0.00 8 1 0.01 -0.08 0.03 -0.01 0.44 -0.21 0.00 0.09 -0.04 9 1 -0.05 -0.11 -0.12 0.21 0.54 0.60 0.03 0.07 0.08 10 6 -0.02 -0.05 -0.06 0.00 -0.01 -0.01 0.00 -0.01 0.00 11 1 0.21 0.64 0.69 0.03 0.11 0.12 0.02 0.05 0.06 12 6 0.00 0.01 0.01 0.00 0.02 0.00 -0.03 -0.08 0.04 13 1 0.00 -0.03 0.02 0.01 -0.11 0.05 -0.05 0.68 -0.32 14 1 0.03 0.01 -0.03 -0.01 0.00 0.01 0.35 0.01 -0.40 15 1 -0.03 -0.09 -0.09 -0.03 -0.10 -0.10 0.08 0.22 0.24 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 -- 3144.3866 3147.7228 3152.6703 Red. masses -- 1.1022 1.1028 1.1033 Frc consts -- 6.4209 6.4376 6.4613 IR Inten -- 15.1591 11.1575 16.2740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 -0.08 0.03 0.01 0.01 0.00 -0.01 2 1 0.33 -0.03 -0.52 0.25 -0.01 -0.43 -0.04 0.00 0.07 3 1 -0.01 0.68 -0.31 -0.01 -0.21 0.10 0.00 -0.02 0.01 4 1 -0.17 0.03 -0.02 0.77 -0.19 0.18 -0.05 0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.04 -0.01 -0.06 0.04 -0.01 -0.06 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 0.04 -0.02 9 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.05 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.04 0.10 0.12 12 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.05 -0.08 13 1 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 0.07 -0.05 14 1 -0.02 0.00 0.02 -0.06 0.00 0.06 -0.42 -0.04 0.47 15 1 0.01 0.04 0.04 0.01 0.04 0.04 0.18 0.51 0.50 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 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 825.055341228.446751704.96711 X 0.99968 0.01691 0.01881 Y -0.01706 0.99982 0.00788 Z -0.01868 -0.00820 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10498 0.07051 0.05080 Rotational constants (GHZ): 2.18742 1.46912 1.05852 1 imaginary frequencies ignored. Zero-point vibrational energy 424479.1 (Joules/Mol) 101.45294 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.71 224.15 302.46 314.19 319.36 (Kelvin) 373.83 449.53 482.92 513.86 577.32 673.72 774.54 886.58 915.70 941.95 1161.85 1211.90 1223.40 1293.35 1322.47 1383.26 1459.15 1518.88 1558.82 1624.35 1663.31 1676.43 1698.96 1724.44 1831.93 1902.27 1956.89 1976.79 1992.31 2032.93 2036.63 2058.05 2129.33 2144.76 2148.98 2168.88 2178.85 2458.42 4398.20 4406.41 4409.77 4432.70 4448.03 4501.67 4519.95 4524.07 4528.87 4535.98 Zero-point correction= 0.161676 (Hartree/Particle) Thermal correction to Energy= 0.170948 Thermal correction to Enthalpy= 0.171892 Thermal correction to Gibbs Free Energy= 0.127292 Sum of electronic and zero-point Energies= -497.684802 Sum of electronic and thermal Energies= -497.675529 Sum of electronic and thermal Enthalpies= -497.674585 Sum of electronic and thermal Free Energies= -497.719186 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.272 35.324 93.870 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 28.937 Vibrational 105.494 29.362 22.941 Vibration 1 0.600 1.964 3.932 Vibration 2 0.620 1.896 2.600 Vibration 3 0.642 1.825 2.042 Vibration 4 0.646 1.813 1.973 Vibration 5 0.648 1.808 1.943 Vibration 6 0.668 1.746 1.663 Vibration 7 0.701 1.650 1.349 Vibration 8 0.717 1.604 1.233 Vibration 9 0.732 1.561 1.134 Vibration 10 0.767 1.467 0.958 Vibration 11 0.825 1.320 0.742 Vibration 12 0.893 1.165 0.569 Vibration 13 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.281802D-58 -58.550056 -134.816485 Total V=0 0.653695D+16 15.815375 36.416247 Vib (Bot) 0.485308D-72 -72.313983 -166.509098 Vib (Bot) 1 0.262966D+01 0.419900 0.966854 Vib (Bot) 2 0.129931D+01 0.113714 0.261836 Vib (Bot) 3 0.944709D+00 -0.024702 -0.056878 Vib (Bot) 4 0.906431D+00 -0.042665 -0.098241 Vib (Bot) 5 0.890410D+00 -0.050410 -0.116073 Vib (Bot) 6 0.747609D+00 -0.126325 -0.290875 Vib (Bot) 7 0.604362D+00 -0.218703 -0.503581 Vib (Bot) 8 0.554732D+00 -0.255917 -0.589270 Vib (Bot) 9 0.514167D+00 -0.288895 -0.665206 Vib (Bot) 10 0.443787D+00 -0.352826 -0.812411 Vib (Bot) 11 0.360740D+00 -0.442805 -1.019597 Vib (Bot) 12 0.294768D+00 -0.530519 -1.221566 Vib (Bot) 13 0.238274D+00 -0.622923 -1.434333 Vib (V=0) 0.112577D+03 2.051448 4.723634 Vib (V=0) 1 0.317677D+01 0.501986 1.155866 Vib (V=0) 2 0.189220D+01 0.276967 0.637739 Vib (V=0) 3 0.156887D+01 0.195586 0.450353 Vib (V=0) 4 0.153519D+01 0.186162 0.428654 Vib (V=0) 5 0.152119D+01 0.182184 0.419493 Vib (V=0) 6 0.139940D+01 0.145942 0.336043 Vib (V=0) 7 0.128438D+01 0.108694 0.250277 Vib (V=0) 8 0.124681D+01 0.095801 0.220589 Vib (V=0) 9 0.121719D+01 0.085360 0.196549 Vib (V=0) 10 0.116854D+01 0.067644 0.155756 Vib (V=0) 11 0.111655D+01 0.047878 0.110243 Vib (V=0) 12 0.108042D+01 0.033593 0.077351 Vib (V=0) 13 0.105387D+01 0.022788 0.052471 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.470570D+06 5.672624 13.061700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001679 0.000000489 -0.000000298 2 1 -0.000001657 0.000000703 0.000000776 3 1 -0.000000140 0.000000709 -0.000001007 4 1 0.000000305 0.000000246 0.000000179 5 6 -0.000000172 -0.000001570 -0.000000940 6 1 0.000001680 -0.000001889 0.000000875 7 6 -0.000000966 0.000000611 -0.000003493 8 1 0.000000664 -0.000000225 -0.000001733 9 1 -0.000000430 0.000001797 -0.000000224 10 6 0.000001125 0.000006987 -0.000001408 11 1 0.000001079 0.000001418 -0.000000507 12 6 -0.000001117 -0.000000618 -0.000000298 13 1 0.000000321 0.000000284 -0.000001805 14 1 -0.000000734 0.000000904 -0.000001155 15 1 0.000000146 -0.000000762 -0.000000972 16 8 0.000000314 -0.000012011 -0.000003118 17 8 0.000001061 0.000011575 0.000018338 18 1 -0.000001352 -0.000009306 -0.000012957 19 8 -0.000004457 -0.000003353 0.000002323 20 8 0.000006008 0.000004013 0.000007421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018338 RMS 0.000004340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010870 RMS 0.000002320 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 --- -0.09494 0.00111 0.00192 0.00224 0.00494 Eigenvalues --- 0.00574 0.02210 0.03660 0.03778 0.03956 Eigenvalues --- 0.04348 0.04427 0.04501 0.04516 0.04753 Eigenvalues --- 0.04953 0.05879 0.06191 0.06854 0.07086 Eigenvalues --- 0.07287 0.08311 0.09276 0.11934 0.12445 Eigenvalues --- 0.12489 0.13422 0.14101 0.15024 0.15399 Eigenvalues --- 0.17513 0.18655 0.20583 0.21870 0.22880 Eigenvalues --- 0.26187 0.27129 0.27859 0.28855 0.30102 Eigenvalues --- 0.32000 0.32339 0.33224 0.33871 0.34050 Eigenvalues --- 0.34280 0.34418 0.34435 0.34509 0.34615 Eigenvalues --- 0.34997 0.35010 0.35674 0.47470 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.67776 -0.67675 0.17770 -0.17611 0.05225 R13 D46 D43 A31 A34 1 -0.04994 -0.03706 -0.03580 0.03157 -0.02512 Angle between quadratic step and forces= 78.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006610 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 R2 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R4 2.86253 0.00000 0.00000 0.00000 0.00000 2.86253 R5 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 R6 2.88387 0.00000 0.00000 -0.00001 -0.00001 2.88385 R7 2.71891 -0.00001 0.00000 -0.00002 -0.00002 2.71889 R8 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R9 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R10 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.86698 0.00000 0.00000 0.00000 0.00000 2.86698 R13 2.72329 -0.00001 0.00000 -0.00003 -0.00003 2.72327 R14 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R15 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R16 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R17 2.55687 0.00001 0.00000 0.00005 0.00005 2.55691 R18 2.24020 0.00000 0.00000 -0.00001 -0.00001 2.24019 R19 2.23677 0.00000 0.00000 0.00001 0.00001 2.23678 R20 2.56090 0.00000 0.00000 0.00001 0.00001 2.56090 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89827 A2 1.88715 0.00000 0.00000 0.00000 0.00000 1.88715 A3 1.94178 0.00000 0.00000 0.00001 0.00001 1.94179 A4 1.89304 0.00000 0.00000 0.00000 0.00000 1.89304 A5 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A6 1.92706 0.00000 0.00000 -0.00001 -0.00001 1.92705 A7 1.92255 0.00000 0.00000 -0.00001 -0.00001 1.92254 A8 2.00585 0.00001 0.00000 0.00004 0.00004 2.00589 A9 1.83029 0.00000 0.00000 0.00000 0.00000 1.83030 A10 1.88679 0.00000 0.00000 -0.00002 -0.00002 1.88677 A11 1.86569 0.00000 0.00000 0.00001 0.00001 1.86570 A12 1.94789 0.00000 0.00000 -0.00002 -0.00002 1.94787 A13 1.88725 0.00000 0.00000 0.00001 0.00001 1.88726 A14 1.90820 0.00000 0.00000 -0.00004 -0.00004 1.90816 A15 2.00593 0.00001 0.00000 0.00003 0.00003 2.00597 A16 1.86260 0.00000 0.00000 0.00001 0.00001 1.86262 A17 1.89301 0.00000 0.00000 0.00000 0.00000 1.89301 A18 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A19 1.93158 0.00000 0.00000 0.00001 0.00001 1.93159 A20 1.96228 0.00000 0.00000 -0.00002 -0.00002 1.96225 A21 1.93883 0.00000 0.00000 0.00001 0.00001 1.93884 A22 1.92006 0.00000 0.00000 -0.00001 -0.00001 1.92005 A23 1.76944 0.00000 0.00000 0.00000 0.00000 1.76944 A24 1.93263 0.00000 0.00000 0.00002 0.00002 1.93265 A25 1.91873 0.00000 0.00000 0.00000 0.00000 1.91872 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A28 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A29 1.89716 0.00000 0.00000 0.00000 0.00000 1.89716 A30 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A31 1.94376 0.00000 0.00000 0.00000 0.00000 1.94376 A32 1.78862 0.00000 0.00000 -0.00007 -0.00007 1.78855 A33 2.87378 0.00001 0.00000 0.00008 0.00008 2.87385 A34 1.94152 0.00000 0.00000 -0.00001 -0.00001 1.94151 A35 1.79441 0.00000 0.00000 -0.00007 -0.00007 1.79435 D1 3.06523 0.00000 0.00000 0.00009 0.00009 3.06532 D2 -1.08193 0.00000 0.00000 0.00008 0.00008 -1.08185 D3 1.06346 0.00000 0.00000 0.00008 0.00008 1.06355 D4 -1.11618 0.00000 0.00000 0.00010 0.00010 -1.11609 D5 1.01984 0.00000 0.00000 0.00009 0.00009 1.01993 D6 -3.11795 0.00000 0.00000 0.00009 0.00009 -3.11786 D7 0.96975 0.00000 0.00000 0.00009 0.00009 0.96984 D8 3.10578 0.00000 0.00000 0.00008 0.00008 3.10586 D9 -1.03202 0.00000 0.00000 0.00008 0.00008 -1.03193 D10 -0.99725 0.00000 0.00000 -0.00007 -0.00007 -0.99731 D11 -3.01884 0.00000 0.00000 -0.00007 -0.00007 -3.01890 D12 1.12002 0.00000 0.00000 -0.00004 -0.00004 1.11997 D13 1.15793 0.00000 0.00000 -0.00007 -0.00007 1.15785 D14 -0.86366 0.00000 0.00000 -0.00007 -0.00007 -0.86373 D15 -3.00800 0.00000 0.00000 -0.00005 -0.00005 -3.00805 D16 -3.07830 0.00000 0.00000 -0.00008 -0.00008 -3.07838 D17 1.18330 0.00000 0.00000 -0.00008 -0.00008 1.18321 D18 -0.96104 0.00000 0.00000 -0.00006 -0.00006 -0.96110 D19 3.11042 0.00000 0.00000 0.00005 0.00005 3.11048 D20 1.06927 0.00000 0.00000 0.00006 0.00006 1.06933 D21 -0.99039 0.00000 0.00000 0.00009 0.00009 -0.99030 D22 -1.02537 0.00000 0.00000 -0.00004 -0.00004 -1.02541 D23 3.10294 0.00000 0.00000 -0.00001 -0.00001 3.10292 D24 0.92609 0.00000 0.00000 -0.00003 -0.00003 0.92607 D25 1.08874 0.00000 0.00000 -0.00001 -0.00001 1.08874 D26 -1.06613 0.00000 0.00000 0.00002 0.00002 -1.06611 D27 3.04021 0.00000 0.00000 0.00000 0.00000 3.04022 D28 3.10992 0.00000 0.00000 0.00000 0.00000 3.10992 D29 0.95505 0.00000 0.00000 0.00002 0.00002 0.95507 D30 -1.22180 0.00000 0.00000 0.00001 0.00001 -1.22179 D31 1.05434 0.00000 0.00000 0.00000 0.00000 1.05434 D32 -3.13743 0.00000 0.00000 -0.00001 -0.00001 -3.13744 D33 -1.03745 0.00000 0.00000 0.00000 0.00000 -1.03745 D34 -1.10695 0.00000 0.00000 0.00001 0.00001 -1.10694 D35 0.98446 0.00000 0.00000 0.00001 0.00001 0.98447 D36 3.08445 0.00000 0.00000 0.00001 0.00001 3.08446 D37 -3.04860 0.00000 0.00000 0.00000 0.00000 -3.04859 D38 -0.95718 0.00000 0.00000 0.00000 0.00000 -0.95718 D39 1.14280 0.00000 0.00000 0.00000 0.00000 1.14281 D40 1.03240 0.00000 0.00000 0.00006 0.00006 1.03246 D41 3.08519 0.00000 0.00000 0.00007 0.00007 3.08527 D42 -1.16107 0.00000 0.00000 0.00007 0.00007 -1.16100 D43 1.57254 0.00000 0.00000 0.00014 0.00014 1.57267 D44 -0.39781 0.00000 0.00000 -0.00109 -0.00109 -0.39889 D45 0.37455 0.00000 0.00000 0.00100 0.00100 0.37554 D46 -1.56626 0.00000 0.00000 -0.00006 -0.00006 -1.56632 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.489870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5148 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5261 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4388 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,10) 1.524 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5171 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4411 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.353 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1855 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1836 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3552 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1257 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.256 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4631 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7513 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4122 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1539 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.9268 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.8682 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1053 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.896 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6059 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1312 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.3317 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.9314 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7194 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4615 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9509 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6714 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.4301 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.087 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0113 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.3814 -DE/DX = 0.0 ! ! A24 A(12,10,19) 110.7316 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.935 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4407 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2955 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6081 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6993 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8166 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3695 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.4805 -DE/DX = 0.0 ! ! A33 A(17,18,20) 164.6552 -DE/DX = 0.0 ! ! A34 A(10,19,20) 111.241 -DE/DX = 0.0 ! ! A35 A(18,20,19) 102.8123 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 175.6248 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -61.9899 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.932 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.9526 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.4326 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.6454 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 55.5626 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.9479 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.1302 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -57.1381 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -172.9666 -DE/DX = 0.0 ! ! D12 D(1,5,7,10) 64.1721 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 66.3442 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -49.4843 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -172.3456 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -176.3736 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 67.7978 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -55.0634 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 178.2141 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 61.2649 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -56.7452 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -58.7496 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 177.7852 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 53.0613 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 62.3805 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -61.0848 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 174.1913 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 178.1854 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 54.7201 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -70.0038 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.4092 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -179.7616 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -59.4413 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.4236 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 56.4056 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 176.7258 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -174.6716 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -54.8425 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 65.4778 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 59.1519 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 176.7686 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -66.5244 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 90.0997 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -22.7926 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 21.4599 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 20:37:38 2017.