Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343581/Gau-50312.inp" -scrdir="/scratch/7343581/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 50317. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts09.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 0.60422 2.17955 -0.54432 1 1.41357 2.14682 0.18975 1 1.04695 2.28269 -1.54217 1 -0.00656 3.06603 -0.34836 6 -0.26798 0.93377 -0.48916 1 -1.13463 1.06522 -1.14168 6 0.42885 -0.40159 -0.8245 1 0.37653 -0.56526 -1.90995 6 1.87517 -0.59481 -0.3571 1 2.48803 0.16793 -0.85486 1 2.21146 -1.55972 -0.75769 6 2.11232 -0.56932 1.15997 1 1.54812 -1.36166 1.65983 1 3.17694 -0.72447 1.36939 1 1.8152 0.38085 1.61514 8 -0.81399 0.80821 0.86926 8 -2.14725 0.44504 0.80302 1 -2.08357 -0.54556 0.15508 8 -0.30851 -1.48917 -0.17975 8 -1.65119 -1.4689 -0.5055 Add virtual bond connecting atoms H18 and O17 Dist= 2.24D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0965 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5431 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4694 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.099 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5322 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4636 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0976 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5357 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0936 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1854 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.2149 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3593 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.498 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.0554 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1882 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9623 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6828 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.5382 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.2144 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.447 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4186 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.5215 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.1428 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7852 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.9758 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.6505 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.1149 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.4841 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.3276 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.5202 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 106.7833 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 116.4248 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.9195 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4984 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1372 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0904 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.657 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 112.5352 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.133 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.3857 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8819 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.6502 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.173 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 162.0779 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 112.0108 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.2265 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 172.6011 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.7913 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 57.9114 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.8197 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.7879 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.4906 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 52.0376 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.6452 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -62.6521 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -88.0545 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 36.858 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 155.2186 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 36.6143 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 161.5268 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -80.1126 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 150.5475 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -84.54 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 33.8206 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 137.5445 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 20.2518 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -96.2843 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -62.2725 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -175.5783 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 62.2645 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 62.4774 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -50.8284 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -172.9856 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 177.1037 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 63.798 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -58.3592 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 53.6941 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -63.864 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -179.6365 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.1138 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 179.5843 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -60.3344 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.8838 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -57.4134 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 62.668 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.7999 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.6706 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.7519 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 55.8218 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -1.2222 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 19.6598 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -75.126 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 0.604220 2.179550 -0.544317 2 1 0 1.413571 2.146822 0.189753 3 1 0 1.046949 2.282693 -1.542174 4 1 0 -0.006563 3.066035 -0.348357 5 6 0 -0.267978 0.933765 -0.489162 6 1 0 -1.134634 1.065218 -1.141680 7 6 0 0.428850 -0.401586 -0.824504 8 1 0 0.376525 -0.565256 -1.909954 9 6 0 1.875173 -0.594806 -0.357102 10 1 0 2.488027 0.167928 -0.854856 11 1 0 2.211464 -1.559721 -0.757694 12 6 0 2.112317 -0.569324 1.159973 13 1 0 1.548121 -1.361659 1.659831 14 1 0 3.176935 -0.724468 1.369390 15 1 0 1.815200 0.380850 1.615141 16 8 0 -0.813986 0.808210 0.869258 17 8 0 -2.147249 0.445043 0.803022 18 1 0 -2.083570 -0.545563 0.155083 19 8 0 -0.308513 -1.489167 -0.179753 20 8 0 -1.651191 -1.468895 -0.505503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093151 0.000000 3 H 1.096525 1.775512 0.000000 4 H 1.094217 1.775189 1.774461 0.000000 5 C 1.521759 2.181752 2.158118 2.152844 0.000000 6 H 2.149928 3.071796 2.530207 2.430056 1.092773 7 C 2.602215 2.914237 2.846480 3.527137 1.543109 8 H 3.074210 3.583239 2.948821 3.971349 2.163585 9 C 3.057355 2.833487 3.220303 4.116159 2.635729 10 H 2.773407 2.482274 2.649782 3.857272 2.883713 11 H 4.075648 3.908037 4.090923 5.146340 3.526644 12 C 3.568651 2.967663 4.070701 4.469961 3.262626 13 H 4.276608 3.806399 4.877019 5.104345 3.631165 14 H 4.326021 3.570056 4.696495 5.239583 4.251044 15 H 3.060237 2.304711 3.765084 3.792672 3.012215 16 O 2.426948 2.686190 3.384107 2.689292 1.469420 17 O 3.520571 3.993944 4.368043 3.574606 2.332434 18 H 3.890966 4.413630 4.547512 4.196552 2.428958 19 O 3.798088 4.040114 4.233249 4.568311 2.442944 20 O 4.289468 4.790570 4.735933 4.826498 2.772421 6 7 8 9 10 6 H 0.000000 7 C 2.167163 0.000000 8 H 2.352082 1.098967 0.000000 9 C 3.525646 1.532204 2.158279 0.000000 10 H 3.743136 2.136698 2.471686 1.097776 0.000000 11 H 4.270143 2.126841 2.384044 1.097555 1.752341 12 C 4.302560 2.607747 3.526676 1.535709 2.178126 13 H 4.575519 2.889019 3.840607 2.182440 3.089775 14 H 5.300762 3.531203 4.315292 2.166142 2.493639 15 H 4.095112 2.913081 3.923162 2.201191 2.568836 16 O 2.052496 2.424268 3.320805 3.271695 3.779659 17 O 2.278568 3.162579 3.840622 4.313589 4.930632 18 H 2.275234 2.700477 3.211983 3.992043 4.735879 19 O 2.851782 1.463639 2.077615 2.366394 3.319995 20 O 2.663321 2.359551 2.626914 3.636110 4.464791 11 12 13 14 15 11 H 0.000000 12 C 2.160593 0.000000 13 H 2.514693 1.093604 0.000000 14 H 2.480780 1.096055 1.772965 0.000000 15 H 3.090823 1.094663 1.763425 1.771001 0.000000 16 O 4.172220 3.247363 3.303466 4.304264 2.766152 17 O 5.045126 4.393206 4.201673 5.480462 4.045326 18 H 4.506550 4.314607 4.014905 5.401802 4.265023 19 O 2.586364 2.915715 2.616757 3.890110 3.350935 20 O 3.871944 4.212722 3.864682 5.232609 4.464813 16 17 18 19 20 16 O 0.000000 17 O 1.383426 0.000000 18 H 1.988615 1.185403 0.000000 19 O 2.575630 2.843935 2.037972 0.000000 20 O 2.788564 2.370964 1.214853 1.381777 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 0.604219 2.179550 -0.544317 2 1 0 1.413570 2.146822 0.189753 3 1 0 1.046948 2.282693 -1.542174 4 1 0 -0.006564 3.066035 -0.348357 5 6 0 -0.267978 0.933765 -0.489162 6 1 0 -1.134634 1.065218 -1.141680 7 6 0 0.428850 -0.401586 -0.824504 8 1 0 0.376525 -0.565256 -1.909954 9 6 0 1.875173 -0.594805 -0.357102 10 1 0 2.488027 0.167929 -0.854856 11 1 0 2.211464 -1.559720 -0.757694 12 6 0 2.112317 -0.569323 1.159973 13 1 0 1.548121 -1.361658 1.659831 14 1 0 3.176935 -0.724467 1.369390 15 1 0 1.815200 0.380851 1.615141 16 8 0 -0.813986 0.808210 0.869258 17 8 0 -2.147249 0.445042 0.803022 18 1 0 -2.083570 -0.545564 0.155083 19 8 0 -0.308513 -1.489167 -0.179753 20 8 0 -1.651191 -1.468896 -0.505503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9256016 1.4736666 1.1096958 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 521.7373366623 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 = 521.7245352744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.21D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.827529651 A.U. after 23 cycles NFock= 23 Conv=0.54D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.83238532D+02 **** Warning!!: The largest beta MO coefficient is 0.82573570D+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= 1.86D-01 1.60D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-02 2.28D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.39D-04 4.26D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.93D-06 3.77D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-08 2.74D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-09 3.16D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-11 2.45D-07. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-13 2.42D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-14 6.75D-09. 16 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.61D-15 4.74D-09. 14 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 7.13D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-15 2.90D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 6.62D-09. 9 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.16D-15 5.10D-09. 9 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-14 7.61D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 6.20D-15 3.79D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 6.13D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.65D-09. 7 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-14 8.08D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 8.05D-15 4.36D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 6.48D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-14 7.13D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.65D-15 3.01D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-14 5.48D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-14 5.56D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-14 6.51D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.46D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 5.82D-15 3.54D-09. 2 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 3.80D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 594 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 -- -19.35602 -19.35306 -19.32829 -19.32343 -10.37016 Alpha occ. eigenvalues -- -10.36874 -10.30827 -10.30635 -10.28437 -1.27885 Alpha occ. eigenvalues -- -1.24864 -1.03381 -0.97809 -0.90045 -0.86134 Alpha occ. eigenvalues -- -0.80047 -0.74235 -0.67470 -0.67259 -0.62220 Alpha occ. eigenvalues -- -0.60382 -0.57867 -0.55971 -0.53996 -0.52962 Alpha occ. eigenvalues -- -0.52559 -0.50862 -0.50137 -0.49093 -0.47741 Alpha occ. eigenvalues -- -0.45828 -0.44386 -0.42559 -0.40535 -0.38323 Alpha occ. eigenvalues -- -0.37296 -0.35930 Alpha virt. eigenvalues -- 0.02422 0.03435 0.03580 0.04349 0.05375 Alpha virt. eigenvalues -- 0.05592 0.05751 0.06204 0.07100 0.07580 Alpha virt. eigenvalues -- 0.07974 0.09625 0.10085 0.10958 0.11048 Alpha virt. eigenvalues -- 0.11336 0.11546 0.11814 0.12314 0.12853 Alpha virt. eigenvalues -- 0.13150 0.13644 0.13894 0.14552 0.14907 Alpha virt. eigenvalues -- 0.15422 0.15616 0.16297 0.17016 0.17731 Alpha virt. eigenvalues -- 0.18313 0.18678 0.18875 0.19465 0.20289 Alpha virt. eigenvalues -- 0.20648 0.21539 0.21996 0.22612 0.23236 Alpha virt. eigenvalues -- 0.23445 0.23929 0.24403 0.24761 0.25029 Alpha virt. eigenvalues -- 0.26018 0.26515 0.27040 0.27366 0.28274 Alpha virt. eigenvalues -- 0.28606 0.29120 0.29431 0.29912 0.30934 Alpha virt. eigenvalues -- 0.31291 0.31505 0.32369 0.33101 0.33266 Alpha virt. eigenvalues -- 0.33893 0.34427 0.34728 0.35158 0.35361 Alpha virt. eigenvalues -- 0.36206 0.36442 0.37012 0.37385 0.38002 Alpha virt. eigenvalues -- 0.38183 0.38408 0.38962 0.39909 0.40220 Alpha virt. eigenvalues -- 0.40701 0.40865 0.41290 0.42140 0.42816 Alpha virt. eigenvalues -- 0.42939 0.43398 0.44338 0.44780 0.45144 Alpha virt. eigenvalues -- 0.45822 0.46132 0.46848 0.48133 0.48227 Alpha virt. eigenvalues -- 0.48573 0.48711 0.49617 0.50134 0.50658 Alpha virt. eigenvalues -- 0.51079 0.51574 0.51842 0.52354 0.52687 Alpha virt. eigenvalues -- 0.53682 0.53875 0.55079 0.55427 0.55875 Alpha virt. eigenvalues -- 0.56349 0.56894 0.57955 0.58069 0.58432 Alpha virt. eigenvalues -- 0.59693 0.59915 0.60269 0.60873 0.61700 Alpha virt. eigenvalues -- 0.62187 0.62503 0.62629 0.63350 0.63857 Alpha virt. eigenvalues -- 0.65457 0.65887 0.66579 0.66901 0.68377 Alpha virt. eigenvalues -- 0.69416 0.70035 0.71569 0.73117 0.73612 Alpha virt. eigenvalues -- 0.74214 0.75430 0.76059 0.76317 0.76941 Alpha virt. eigenvalues -- 0.77924 0.78282 0.78773 0.79330 0.79490 Alpha virt. eigenvalues -- 0.80781 0.81420 0.81931 0.83326 0.83820 Alpha virt. eigenvalues -- 0.83958 0.84937 0.85284 0.85760 0.86541 Alpha virt. eigenvalues -- 0.87194 0.87676 0.88204 0.88772 0.89510 Alpha virt. eigenvalues -- 0.90071 0.90637 0.91555 0.91711 0.92632 Alpha virt. eigenvalues -- 0.93163 0.93964 0.94357 0.95231 0.96200 Alpha virt. eigenvalues -- 0.96636 0.97155 0.98062 0.98092 0.99610 Alpha virt. eigenvalues -- 1.00254 1.00521 1.01069 1.01574 1.02690 Alpha virt. eigenvalues -- 1.03413 1.03735 1.04866 1.04978 1.06064 Alpha virt. eigenvalues -- 1.06605 1.07745 1.08726 1.08752 1.09741 Alpha virt. eigenvalues -- 1.10211 1.10802 1.11678 1.12422 1.12573 Alpha virt. eigenvalues -- 1.13116 1.14378 1.14527 1.15075 1.15863 Alpha virt. eigenvalues -- 1.16885 1.17785 1.18521 1.19703 1.19858 Alpha virt. eigenvalues -- 1.21031 1.21447 1.21659 1.21972 1.23524 Alpha virt. eigenvalues -- 1.24274 1.24392 1.26749 1.26952 1.27499 Alpha virt. eigenvalues -- 1.28468 1.29595 1.30176 1.31060 1.31293 Alpha virt. eigenvalues -- 1.32674 1.33737 1.34757 1.35904 1.36255 Alpha virt. eigenvalues -- 1.37085 1.37268 1.38020 1.38826 1.39034 Alpha virt. eigenvalues -- 1.39335 1.40155 1.41961 1.42657 1.43188 Alpha virt. eigenvalues -- 1.44007 1.44778 1.45470 1.47019 1.47216 Alpha virt. eigenvalues -- 1.47898 1.49251 1.49826 1.50182 1.51515 Alpha virt. eigenvalues -- 1.51940 1.52692 1.53306 1.54621 1.55162 Alpha virt. eigenvalues -- 1.55677 1.56156 1.56870 1.57260 1.57814 Alpha virt. eigenvalues -- 1.59364 1.60221 1.60498 1.61234 1.62264 Alpha virt. eigenvalues -- 1.62780 1.63690 1.64148 1.64301 1.65412 Alpha virt. eigenvalues -- 1.66283 1.67082 1.68000 1.68173 1.69322 Alpha virt. eigenvalues -- 1.69577 1.70783 1.71185 1.72326 1.73305 Alpha virt. eigenvalues -- 1.74390 1.74879 1.75211 1.76289 1.76887 Alpha virt. eigenvalues -- 1.77925 1.78996 1.79698 1.80709 1.81842 Alpha virt. eigenvalues -- 1.82722 1.83406 1.84766 1.85755 1.87170 Alpha virt. eigenvalues -- 1.87538 1.88156 1.89406 1.90292 1.91287 Alpha virt. eigenvalues -- 1.92178 1.92814 1.94621 1.95227 1.95918 Alpha virt. eigenvalues -- 1.98262 1.98673 1.99725 2.00358 2.01671 Alpha virt. eigenvalues -- 2.02346 2.02978 2.04559 2.05003 2.05919 Alpha virt. eigenvalues -- 2.07003 2.09450 2.10672 2.11199 2.12361 Alpha virt. eigenvalues -- 2.13686 2.14401 2.15547 2.16237 2.17879 Alpha virt. eigenvalues -- 2.19653 2.19969 2.20572 2.22166 2.22542 Alpha virt. eigenvalues -- 2.23148 2.23326 2.24744 2.25967 2.27166 Alpha virt. eigenvalues -- 2.29112 2.29372 2.30211 2.31243 2.33508 Alpha virt. eigenvalues -- 2.34026 2.35958 2.36926 2.37549 2.38048 Alpha virt. eigenvalues -- 2.38574 2.40432 2.41803 2.42219 2.45075 Alpha virt. eigenvalues -- 2.45873 2.47053 2.48964 2.50408 2.51713 Alpha virt. eigenvalues -- 2.53863 2.54694 2.56190 2.57741 2.59310 Alpha virt. eigenvalues -- 2.62049 2.62744 2.64650 2.67101 2.68038 Alpha virt. eigenvalues -- 2.68846 2.71321 2.71557 2.73734 2.78083 Alpha virt. eigenvalues -- 2.78392 2.80975 2.83224 2.83760 2.86809 Alpha virt. eigenvalues -- 2.87553 2.90555 2.91874 2.93027 2.94057 Alpha virt. eigenvalues -- 2.96978 2.99100 3.00366 3.02088 3.05361 Alpha virt. eigenvalues -- 3.06654 3.08550 3.10119 3.12433 3.13120 Alpha virt. eigenvalues -- 3.15216 3.17391 3.19894 3.22224 3.22755 Alpha virt. eigenvalues -- 3.23579 3.24891 3.26510 3.28405 3.29205 Alpha virt. eigenvalues -- 3.31144 3.31337 3.34572 3.34789 3.36799 Alpha virt. eigenvalues -- 3.38778 3.39540 3.40995 3.43974 3.44457 Alpha virt. eigenvalues -- 3.44827 3.46392 3.48649 3.49428 3.50728 Alpha virt. eigenvalues -- 3.51649 3.52134 3.53924 3.54798 3.55249 Alpha virt. eigenvalues -- 3.56404 3.58416 3.59705 3.60732 3.62958 Alpha virt. eigenvalues -- 3.63080 3.64734 3.65308 3.67032 3.69323 Alpha virt. eigenvalues -- 3.69974 3.71302 3.71589 3.72777 3.74224 Alpha virt. eigenvalues -- 3.74883 3.75900 3.77787 3.78825 3.79616 Alpha virt. eigenvalues -- 3.81204 3.83013 3.84279 3.84454 3.87374 Alpha virt. eigenvalues -- 3.89500 3.89863 3.90241 3.93419 3.94296 Alpha virt. eigenvalues -- 3.95046 3.96940 3.98175 3.98808 4.01130 Alpha virt. eigenvalues -- 4.02027 4.02399 4.03742 4.04338 4.04770 Alpha virt. eigenvalues -- 4.07013 4.07809 4.08161 4.10934 4.11263 Alpha virt. eigenvalues -- 4.12477 4.13318 4.14236 4.15223 4.17167 Alpha virt. eigenvalues -- 4.19977 4.21011 4.22837 4.23142 4.25326 Alpha virt. eigenvalues -- 4.26516 4.27220 4.28520 4.32391 4.33267 Alpha virt. eigenvalues -- 4.33704 4.35686 4.36401 4.40692 4.42591 Alpha virt. eigenvalues -- 4.43214 4.43974 4.45356 4.47328 4.49052 Alpha virt. eigenvalues -- 4.50415 4.51771 4.54517 4.55214 4.56234 Alpha virt. eigenvalues -- 4.59087 4.60401 4.61936 4.62368 4.63411 Alpha virt. eigenvalues -- 4.64364 4.65630 4.66794 4.68146 4.69166 Alpha virt. eigenvalues -- 4.70429 4.73662 4.76469 4.76943 4.78269 Alpha virt. eigenvalues -- 4.80257 4.83644 4.85538 4.86582 4.89289 Alpha virt. eigenvalues -- 4.89669 4.92212 4.94226 4.94899 4.96657 Alpha virt. eigenvalues -- 4.97839 4.99697 5.00558 5.02145 5.03386 Alpha virt. eigenvalues -- 5.03949 5.05359 5.06602 5.08584 5.10269 Alpha virt. eigenvalues -- 5.12191 5.14386 5.15453 5.16568 5.16864 Alpha virt. eigenvalues -- 5.18744 5.21741 5.22498 5.25257 5.28400 Alpha virt. eigenvalues -- 5.29292 5.30073 5.32694 5.35674 5.37004 Alpha virt. eigenvalues -- 5.38750 5.40771 5.42542 5.45044 5.46553 Alpha virt. eigenvalues -- 5.47404 5.51365 5.52230 5.57221 5.58228 Alpha virt. eigenvalues -- 5.59855 5.63075 5.66134 5.68198 5.71212 Alpha virt. eigenvalues -- 5.72949 5.76685 5.77199 5.83887 5.86810 Alpha virt. eigenvalues -- 5.91050 5.92930 5.94107 5.95573 5.97218 Alpha virt. eigenvalues -- 6.00511 6.03542 6.05835 6.07194 6.15483 Alpha virt. eigenvalues -- 6.19267 6.21849 6.24320 6.28421 6.32787 Alpha virt. eigenvalues -- 6.38192 6.42455 6.43586 6.45968 6.47394 Alpha virt. eigenvalues -- 6.52278 6.53703 6.54010 6.55557 6.58670 Alpha virt. eigenvalues -- 6.60299 6.61093 6.63185 6.66898 6.68378 Alpha virt. eigenvalues -- 6.72081 6.72651 6.73227 6.76503 6.82728 Alpha virt. eigenvalues -- 6.86088 6.89715 6.92043 6.94861 6.98348 Alpha virt. eigenvalues -- 7.01558 7.03868 7.04234 7.05210 7.07097 Alpha virt. eigenvalues -- 7.08535 7.11900 7.14589 7.16546 7.21640 Alpha virt. eigenvalues -- 7.23231 7.30664 7.36357 7.39844 7.44688 Alpha virt. eigenvalues -- 7.49723 7.51208 7.62971 7.74672 7.81120 Alpha virt. eigenvalues -- 7.84279 7.96216 8.04199 8.30724 8.42912 Alpha virt. eigenvalues -- 8.58661 13.94647 14.63052 15.07278 15.33854 Alpha virt. eigenvalues -- 17.04097 17.39402 17.76436 18.38710 18.78242 Beta occ. eigenvalues -- -19.35084 -19.34809 -19.31914 -19.31421 -10.37028 Beta occ. eigenvalues -- -10.36876 -10.30828 -10.30634 -10.28437 -1.26316 Beta occ. eigenvalues -- -1.23221 -1.01789 -0.95750 -0.89499 -0.85819 Beta occ. eigenvalues -- -0.79818 -0.74013 -0.67046 -0.65861 -0.61568 Beta occ. eigenvalues -- -0.58809 -0.57242 -0.54444 -0.53516 -0.52331 Beta occ. eigenvalues -- -0.51301 -0.49949 -0.48298 -0.47759 -0.46650 Beta occ. eigenvalues -- -0.45228 -0.44164 -0.42195 -0.39592 -0.36398 Beta occ. eigenvalues -- -0.33324 Beta virt. eigenvalues -- -0.09707 0.02416 0.03428 0.03571 0.04343 Beta virt. eigenvalues -- 0.05356 0.05594 0.05755 0.06166 0.07117 Beta virt. eigenvalues -- 0.07593 0.07976 0.09929 0.10151 0.11023 Beta virt. eigenvalues -- 0.11086 0.11420 0.11729 0.11878 0.12407 Beta virt. eigenvalues -- 0.12914 0.13286 0.13780 0.14025 0.14564 Beta virt. eigenvalues -- 0.15158 0.15442 0.15744 0.16350 0.17027 Beta virt. eigenvalues -- 0.17764 0.18354 0.18686 0.19015 0.19532 Beta virt. eigenvalues -- 0.20399 0.20761 0.21630 0.22069 0.22717 Beta virt. eigenvalues -- 0.23287 0.23468 0.24002 0.24421 0.24801 Beta virt. eigenvalues -- 0.25058 0.26044 0.26592 0.27069 0.27415 Beta virt. eigenvalues -- 0.28324 0.28638 0.29136 0.29491 0.30015 Beta virt. eigenvalues -- 0.30980 0.31314 0.31534 0.32431 0.33119 Beta virt. eigenvalues -- 0.33298 0.33910 0.34430 0.34943 0.35215 Beta virt. eigenvalues -- 0.35466 0.36265 0.36523 0.37054 0.37429 Beta virt. eigenvalues -- 0.38025 0.38417 0.38544 0.39323 0.39939 Beta virt. eigenvalues -- 0.40275 0.40786 0.40991 0.41362 0.42155 Beta virt. eigenvalues -- 0.42833 0.42974 0.43435 0.44388 0.44927 Beta virt. eigenvalues -- 0.45193 0.45847 0.46142 0.46951 0.48148 Beta virt. eigenvalues -- 0.48349 0.48666 0.48793 0.49641 0.50146 Beta virt. eigenvalues -- 0.50709 0.51174 0.51595 0.51872 0.52383 Beta virt. eigenvalues -- 0.52722 0.53705 0.53953 0.55142 0.55536 Beta virt. eigenvalues -- 0.55971 0.56433 0.56904 0.58025 0.58096 Beta virt. eigenvalues -- 0.58495 0.59741 0.59968 0.60308 0.60940 Beta virt. eigenvalues -- 0.61744 0.62274 0.62542 0.62759 0.63413 Beta virt. eigenvalues -- 0.63893 0.65487 0.65952 0.66625 0.66961 Beta virt. eigenvalues -- 0.68454 0.69500 0.70123 0.71587 0.73147 Beta virt. eigenvalues -- 0.73645 0.74242 0.75481 0.76099 0.76340 Beta virt. eigenvalues -- 0.77049 0.77965 0.78320 0.78822 0.79355 Beta virt. eigenvalues -- 0.79527 0.80825 0.81440 0.81972 0.83384 Beta virt. eigenvalues -- 0.83863 0.83988 0.84970 0.85393 0.85814 Beta virt. eigenvalues -- 0.86686 0.87249 0.87769 0.88274 0.88836 Beta virt. eigenvalues -- 0.89572 0.90138 0.90686 0.91599 0.91770 Beta virt. eigenvalues -- 0.92691 0.93194 0.94108 0.94429 0.95413 Beta virt. eigenvalues -- 0.96257 0.96763 0.97321 0.98095 0.98185 Beta virt. eigenvalues -- 0.99680 1.00321 1.00576 1.01123 1.01641 Beta virt. eigenvalues -- 1.02747 1.03468 1.03819 1.04971 1.05070 Beta virt. eigenvalues -- 1.06143 1.06689 1.07885 1.08756 1.08906 Beta virt. eigenvalues -- 1.09753 1.10255 1.10864 1.11812 1.12471 Beta virt. eigenvalues -- 1.12635 1.13203 1.14390 1.14565 1.15167 Beta virt. eigenvalues -- 1.15888 1.16944 1.17818 1.18564 1.19750 Beta virt. eigenvalues -- 1.19895 1.21146 1.21497 1.21719 1.22060 Beta virt. eigenvalues -- 1.23560 1.24349 1.24436 1.26802 1.27052 Beta virt. eigenvalues -- 1.27563 1.28548 1.29702 1.30267 1.31112 Beta virt. eigenvalues -- 1.31358 1.32752 1.33805 1.34942 1.35989 Beta virt. eigenvalues -- 1.36289 1.37176 1.37375 1.38099 1.38924 Beta virt. eigenvalues -- 1.39069 1.39435 1.40206 1.42053 1.42757 Beta virt. eigenvalues -- 1.43282 1.44077 1.44865 1.45572 1.47063 Beta virt. eigenvalues -- 1.47283 1.48010 1.49291 1.49894 1.50250 Beta virt. eigenvalues -- 1.51589 1.52024 1.52754 1.53422 1.54676 Beta virt. eigenvalues -- 1.55265 1.55753 1.56189 1.56918 1.57336 Beta virt. eigenvalues -- 1.57861 1.59413 1.60285 1.60563 1.61299 Beta virt. eigenvalues -- 1.62383 1.62905 1.63771 1.64218 1.64348 Beta virt. eigenvalues -- 1.65522 1.66346 1.67135 1.68081 1.68256 Beta virt. eigenvalues -- 1.69375 1.69728 1.70851 1.71316 1.72402 Beta virt. eigenvalues -- 1.73496 1.74519 1.75078 1.75372 1.76497 Beta virt. eigenvalues -- 1.76935 1.77983 1.79057 1.79869 1.80845 Beta virt. eigenvalues -- 1.82051 1.82922 1.83541 1.84965 1.85870 Beta virt. eigenvalues -- 1.87206 1.87635 1.88252 1.89509 1.90335 Beta virt. eigenvalues -- 1.91381 1.92254 1.92937 1.94719 1.95461 Beta virt. eigenvalues -- 1.95990 1.98371 1.98776 1.99835 2.00443 Beta virt. eigenvalues -- 2.01755 2.02539 2.03135 2.04657 2.05095 Beta virt. eigenvalues -- 2.06007 2.07178 2.09698 2.10870 2.11394 Beta virt. eigenvalues -- 2.12441 2.13763 2.14529 2.15730 2.16420 Beta virt. eigenvalues -- 2.18042 2.19824 2.20069 2.20809 2.22388 Beta virt. eigenvalues -- 2.22797 2.23489 2.23524 2.24849 2.26411 Beta virt. eigenvalues -- 2.27521 2.29346 2.29660 2.30408 2.31457 Beta virt. eigenvalues -- 2.33725 2.34163 2.36220 2.37202 2.37700 Beta virt. eigenvalues -- 2.38317 2.38851 2.40773 2.42004 2.42527 Beta virt. eigenvalues -- 2.45306 2.46186 2.47291 2.49341 2.50734 Beta virt. eigenvalues -- 2.51898 2.54278 2.54952 2.56477 2.58012 Beta virt. eigenvalues -- 2.59739 2.62386 2.63023 2.65105 2.67454 Beta virt. eigenvalues -- 2.68458 2.69214 2.71630 2.71909 2.74170 Beta virt. eigenvalues -- 2.78412 2.78805 2.81388 2.83531 2.84206 Beta virt. eigenvalues -- 2.87163 2.87963 2.90942 2.92168 2.93447 Beta virt. eigenvalues -- 2.94402 2.97334 2.99378 3.00708 3.02256 Beta virt. eigenvalues -- 3.05629 3.06942 3.08854 3.10544 3.12759 Beta virt. eigenvalues -- 3.13445 3.15499 3.17555 3.20001 3.22741 Beta virt. eigenvalues -- 3.22995 3.23859 3.25396 3.26734 3.28659 Beta virt. eigenvalues -- 3.29508 3.31260 3.31512 3.34814 3.35138 Beta virt. eigenvalues -- 3.37089 3.38894 3.39716 3.41096 3.44088 Beta virt. eigenvalues -- 3.44665 3.44952 3.46447 3.48728 3.49471 Beta virt. eigenvalues -- 3.50799 3.51717 3.52271 3.53989 3.54843 Beta virt. eigenvalues -- 3.55377 3.56524 3.58476 3.59767 3.60782 Beta virt. eigenvalues -- 3.63048 3.63177 3.64800 3.65350 3.67064 Beta virt. eigenvalues -- 3.69357 3.70021 3.71399 3.71659 3.72856 Beta virt. eigenvalues -- 3.74288 3.74909 3.75935 3.77840 3.78852 Beta virt. eigenvalues -- 3.79659 3.81217 3.83076 3.84336 3.84478 Beta virt. eigenvalues -- 3.87443 3.89568 3.89896 3.90265 3.93441 Beta virt. eigenvalues -- 3.94351 3.95149 3.96926 3.98143 3.98857 Beta virt. eigenvalues -- 4.01224 4.02093 4.02342 4.03774 4.04389 Beta virt. eigenvalues -- 4.04794 4.07089 4.07867 4.08214 4.10923 Beta virt. eigenvalues -- 4.11334 4.12590 4.13422 4.14304 4.15330 Beta virt. eigenvalues -- 4.17325 4.19846 4.21101 4.22971 4.23262 Beta virt. eigenvalues -- 4.25375 4.26564 4.27239 4.28625 4.32594 Beta virt. eigenvalues -- 4.33404 4.34114 4.35960 4.36627 4.40837 Beta virt. eigenvalues -- 4.42891 4.43285 4.44008 4.45457 4.47536 Beta virt. eigenvalues -- 4.49215 4.50560 4.51842 4.54613 4.55393 Beta virt. eigenvalues -- 4.56288 4.59316 4.60507 4.61975 4.62989 Beta virt. eigenvalues -- 4.63489 4.64612 4.65900 4.66942 4.68370 Beta virt. eigenvalues -- 4.69213 4.70587 4.73964 4.76667 4.77091 Beta virt. eigenvalues -- 4.78475 4.80407 4.83733 4.85607 4.86619 Beta virt. eigenvalues -- 4.89433 4.89853 4.92520 4.94260 4.95151 Beta virt. eigenvalues -- 4.96752 4.97969 4.99733 5.00681 5.02178 Beta virt. eigenvalues -- 5.03523 5.04191 5.05423 5.06629 5.08622 Beta virt. eigenvalues -- 5.10332 5.12258 5.14449 5.15541 5.16588 Beta virt. eigenvalues -- 5.16912 5.19048 5.21794 5.22632 5.25370 Beta virt. eigenvalues -- 5.28466 5.29343 5.30220 5.32755 5.35747 Beta virt. eigenvalues -- 5.37078 5.38769 5.40812 5.42625 5.45105 Beta virt. eigenvalues -- 5.46623 5.47471 5.51427 5.52387 5.57394 Beta virt. eigenvalues -- 5.58357 5.60053 5.63522 5.66342 5.69116 Beta virt. eigenvalues -- 5.71661 5.73533 5.76718 5.77712 5.84141 Beta virt. eigenvalues -- 5.86900 5.91116 5.93282 5.94218 5.95656 Beta virt. eigenvalues -- 5.97386 6.00583 6.03880 6.06005 6.07490 Beta virt. eigenvalues -- 6.16525 6.20249 6.22819 6.25106 6.29503 Beta virt. eigenvalues -- 6.33274 6.38783 6.43332 6.44405 6.46899 Beta virt. eigenvalues -- 6.48214 6.53303 6.54139 6.54788 6.55942 Beta virt. eigenvalues -- 6.59942 6.61075 6.62057 6.63493 6.68020 Beta virt. eigenvalues -- 6.69241 6.72835 6.73498 6.74376 6.77405 Beta virt. eigenvalues -- 6.83994 6.88070 6.91573 6.93325 6.96140 Beta virt. eigenvalues -- 7.00510 7.02871 7.05481 7.05822 7.06788 Beta virt. eigenvalues -- 7.07820 7.10300 7.13350 7.15693 7.18118 Beta virt. eigenvalues -- 7.23576 7.25121 7.32509 7.38077 7.41481 Beta virt. eigenvalues -- 7.46351 7.51387 7.52811 7.64897 7.75762 Beta virt. eigenvalues -- 7.82028 7.85765 7.97491 8.05981 8.31486 Beta virt. eigenvalues -- 8.43532 8.60270 13.95946 14.64275 15.08028 Beta virt. eigenvalues -- 15.34616 17.04101 17.39408 17.76442 18.38720 Beta virt. eigenvalues -- 18.78248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.543122 0.312370 0.384979 0.552699 -0.395798 -0.318835 2 H 0.312370 0.520566 -0.030751 -0.085252 -0.017946 0.026073 3 H 0.384979 -0.030751 0.374867 -0.014160 -0.014688 -0.007404 4 H 0.552699 -0.085252 -0.014160 0.604201 -0.090828 -0.087983 5 C -0.395798 -0.017946 -0.014688 -0.090828 6.161945 0.248474 6 H -0.318835 0.026073 -0.007404 -0.087983 0.248474 1.067226 7 C 0.019631 -0.070578 0.024001 0.006143 -0.330631 -0.113698 8 H 0.064254 0.003420 -0.006188 0.004408 -0.136931 -0.115786 9 C -0.070336 -0.009973 -0.000434 0.009678 0.079305 0.028123 10 H -0.006381 -0.009332 -0.009181 0.006532 0.047031 -0.002991 11 H -0.002717 0.002382 0.000194 -0.000405 -0.006177 0.006602 12 C -0.011729 0.001134 -0.001767 0.000442 -0.048427 0.000928 13 H -0.002474 -0.000873 -0.000193 0.000335 0.000699 -0.001121 14 H 0.002752 0.001075 -0.000589 0.000040 0.006952 -0.000573 15 H -0.004657 0.008204 0.000203 -0.002309 -0.014673 0.002698 16 O 0.078853 0.017095 -0.007552 0.016841 -0.155736 -0.158327 17 O -0.004982 -0.005003 0.003713 -0.003021 -0.100635 -0.054036 18 H 0.015330 -0.000810 0.000538 0.000842 0.018210 -0.033792 19 O -0.002869 0.003636 -0.000697 0.000977 0.067332 0.001292 20 O -0.001675 -0.000818 0.001267 -0.000103 0.018927 -0.038288 7 8 9 10 11 12 1 C 0.019631 0.064254 -0.070336 -0.006381 -0.002717 -0.011729 2 H -0.070578 0.003420 -0.009973 -0.009332 0.002382 0.001134 3 H 0.024001 -0.006188 -0.000434 -0.009181 0.000194 -0.001767 4 H 0.006143 0.004408 0.009678 0.006532 -0.000405 0.000442 5 C -0.330631 -0.136931 0.079305 0.047031 -0.006177 -0.048427 6 H -0.113698 -0.115786 0.028123 -0.002991 0.006602 0.000928 7 C 6.118843 0.410764 -0.173244 -0.025579 -0.163058 0.049477 8 H 0.410764 0.808505 -0.220431 -0.001427 -0.075484 0.023474 9 C -0.173244 -0.220431 5.758849 0.394972 0.533746 -0.020130 10 H -0.025579 -0.001427 0.394972 0.461006 -0.020363 -0.011750 11 H -0.163058 -0.075484 0.533746 -0.020363 0.617391 -0.128148 12 C 0.049477 0.023474 -0.020130 -0.011750 -0.128148 5.904491 13 H -0.001765 0.001964 0.022688 0.005865 -0.007234 0.398643 14 H -0.014097 0.005830 -0.059308 -0.006013 -0.027376 0.445448 15 H 0.000511 -0.002178 0.021125 -0.008306 0.007742 0.338782 16 O 0.137626 0.025991 -0.011603 0.000370 -0.002711 -0.000646 17 O 0.078537 0.005367 0.001498 0.000230 -0.000130 -0.004344 18 H -0.031707 0.012745 0.000281 0.000286 -0.000174 0.001515 19 O -0.096022 -0.081768 0.041043 -0.001665 0.013653 -0.003605 20 O -0.105114 0.038750 -0.000863 0.000440 -0.003611 -0.000393 13 14 15 16 17 18 1 C -0.002474 0.002752 -0.004657 0.078853 -0.004982 0.015330 2 H -0.000873 0.001075 0.008204 0.017095 -0.005003 -0.000810 3 H -0.000193 -0.000589 0.000203 -0.007552 0.003713 0.000538 4 H 0.000335 0.000040 -0.002309 0.016841 -0.003021 0.000842 5 C 0.000699 0.006952 -0.014673 -0.155736 -0.100635 0.018210 6 H -0.001121 -0.000573 0.002698 -0.158327 -0.054036 -0.033792 7 C -0.001765 -0.014097 0.000511 0.137626 0.078537 -0.031707 8 H 0.001964 0.005830 -0.002178 0.025991 0.005367 0.012745 9 C 0.022688 -0.059308 0.021125 -0.011603 0.001498 0.000281 10 H 0.005865 -0.006013 -0.008306 0.000370 0.000230 0.000286 11 H -0.007234 -0.027376 0.007742 -0.002711 -0.000130 -0.000174 12 C 0.398643 0.445448 0.338782 -0.000646 -0.004344 0.001515 13 H 0.360656 -0.020657 0.015420 0.002028 0.001180 0.001059 14 H -0.020657 0.463122 -0.037370 0.001567 -0.001673 0.000033 15 H 0.015420 -0.037370 0.387249 -0.000473 0.000402 -0.000725 16 O 0.002028 0.001567 -0.000473 8.617215 -0.237694 0.026418 17 O 0.001180 -0.001673 0.000402 -0.237694 8.815251 0.100570 18 H 0.001059 0.000033 -0.000725 0.026418 0.100570 0.462037 19 O -0.010312 0.005430 -0.001561 -0.001158 0.010569 0.029796 20 O 0.002043 -0.001064 -0.000413 0.024929 -0.180571 0.063715 19 20 1 C -0.002869 -0.001675 2 H 0.003636 -0.000818 3 H -0.000697 0.001267 4 H 0.000977 -0.000103 5 C 0.067332 0.018927 6 H 0.001292 -0.038288 7 C -0.096022 -0.105114 8 H -0.081768 0.038750 9 C 0.041043 -0.000863 10 H -0.001665 0.000440 11 H 0.013653 -0.003611 12 C -0.003605 -0.000393 13 H -0.010312 0.002043 14 H 0.005430 -0.001064 15 H -0.001561 -0.000413 16 O -0.001158 0.024929 17 O 0.010569 -0.180571 18 H 0.029796 0.063715 19 O 8.578594 -0.245931 20 O -0.245931 8.898503 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.009569 -0.002124 0.000112 0.001987 0.010651 -0.005709 2 H -0.002124 0.000678 0.004049 -0.007907 0.009577 0.001333 3 H 0.000112 0.004049 0.000979 -0.006333 0.004047 0.002276 4 H 0.001987 -0.007907 -0.006333 0.028994 -0.026066 -0.010221 5 C 0.010651 0.009577 0.004047 -0.026066 0.007902 0.014370 6 H -0.005709 0.001333 0.002276 -0.010221 0.014370 0.026464 7 C 0.007231 -0.002689 -0.003522 0.009737 -0.034530 -0.019156 8 H -0.000777 -0.000762 0.000555 0.000685 -0.002981 -0.003639 9 C -0.000388 0.002031 -0.000125 -0.001524 0.007513 0.002982 10 H 0.000268 -0.001017 -0.000519 0.000926 -0.005777 -0.000221 11 H -0.000236 0.000238 -0.000098 -0.000130 0.003104 0.000253 12 C -0.000487 -0.000828 0.000360 0.000131 0.003542 -0.000114 13 H 0.000179 0.000051 0.000030 -0.000066 -0.000130 0.000083 14 H 0.000299 -0.000111 0.000190 -0.000077 0.000172 -0.000012 15 H -0.000272 -0.000075 0.000097 -0.000225 0.000005 0.000069 16 O -0.002425 -0.004036 -0.002413 0.016208 -0.002260 -0.008715 17 O 0.003609 0.000336 0.000239 -0.002165 -0.008336 0.000192 18 H -0.003614 -0.000112 -0.000054 -0.000484 -0.000355 0.001555 19 O 0.000519 -0.000199 -0.000122 0.000806 -0.009321 -0.003610 20 O 0.000840 0.000580 0.000280 -0.001405 0.009889 0.011480 7 8 9 10 11 12 1 C 0.007231 -0.000777 -0.000388 0.000268 -0.000236 -0.000487 2 H -0.002689 -0.000762 0.002031 -0.001017 0.000238 -0.000828 3 H -0.003522 0.000555 -0.000125 -0.000519 -0.000098 0.000360 4 H 0.009737 0.000685 -0.001524 0.000926 -0.000130 0.000131 5 C -0.034530 -0.002981 0.007513 -0.005777 0.003104 0.003542 6 H -0.019156 -0.003639 0.002982 -0.000221 0.000253 -0.000114 7 C 0.054566 0.015028 -0.015017 0.005005 -0.001931 -0.007029 8 H 0.015028 -0.008339 0.003168 0.001370 0.001147 -0.001337 9 C -0.015017 0.003168 0.001970 -0.000447 -0.002356 -0.000781 10 H 0.005005 0.001370 -0.000447 -0.001988 0.000633 0.001566 11 H -0.001931 0.001147 -0.002356 0.000633 -0.000656 -0.000278 12 C -0.007029 -0.001337 -0.000781 0.001566 -0.000278 -0.002864 13 H -0.001598 -0.000019 -0.000812 -0.000507 -0.000001 0.001669 14 H -0.001717 -0.000432 0.001652 -0.000312 0.001560 0.001699 15 H 0.001929 0.000111 -0.000898 0.000813 -0.000677 -0.000321 16 O -0.011993 -0.000347 0.000591 0.000156 0.000136 0.002174 17 O 0.015296 0.001543 -0.000338 0.000266 -0.000121 -0.001004 18 H 0.003293 -0.000006 -0.001818 -0.000009 -0.000243 0.000113 19 O 0.003689 -0.006514 0.003742 -0.000362 0.001172 0.001467 20 O -0.015287 0.001787 0.002693 -0.000325 0.000359 0.000128 13 14 15 16 17 18 1 C 0.000179 0.000299 -0.000272 -0.002425 0.003609 -0.003614 2 H 0.000051 -0.000111 -0.000075 -0.004036 0.000336 -0.000112 3 H 0.000030 0.000190 0.000097 -0.002413 0.000239 -0.000054 4 H -0.000066 -0.000077 -0.000225 0.016208 -0.002165 -0.000484 5 C -0.000130 0.000172 0.000005 -0.002260 -0.008336 -0.000355 6 H 0.000083 -0.000012 0.000069 -0.008715 0.000192 0.001555 7 C -0.001598 -0.001717 0.001929 -0.011993 0.015296 0.003293 8 H -0.000019 -0.000432 0.000111 -0.000347 0.001543 -0.000006 9 C -0.000812 0.001652 -0.000898 0.000591 -0.000338 -0.001818 10 H -0.000507 -0.000312 0.000813 0.000156 0.000266 -0.000009 11 H -0.000001 0.001560 -0.000677 0.000136 -0.000121 -0.000243 12 C 0.001669 0.001699 -0.000321 0.002174 -0.001004 0.000113 13 H 0.002175 0.000935 -0.000920 0.000073 -0.000133 0.000206 14 H 0.000935 -0.004759 0.000782 -0.000010 -0.000092 0.000044 15 H -0.000920 0.000782 0.000361 0.000402 -0.000093 0.000169 16 O 0.000073 -0.000010 0.000402 0.259770 -0.067197 -0.003863 17 O -0.000133 -0.000092 -0.000093 -0.067197 0.445099 0.021500 18 H 0.000206 0.000044 0.000169 -0.003863 0.021500 -0.107091 19 O -0.000758 -0.000484 0.000516 -0.020644 0.024107 -0.006421 20 O 0.000051 0.000107 -0.000184 0.016833 -0.068608 0.024893 19 20 1 C 0.000519 0.000840 2 H -0.000199 0.000580 3 H -0.000122 0.000280 4 H 0.000806 -0.001405 5 C -0.009321 0.009889 6 H -0.003610 0.011480 7 C 0.003689 -0.015287 8 H -0.006514 0.001787 9 C 0.003742 0.002693 10 H -0.000362 -0.000325 11 H 0.001172 0.000359 12 C 0.001467 0.000128 13 H -0.000758 0.000051 14 H -0.000484 0.000107 15 H 0.000516 -0.000184 16 O -0.020644 0.016833 17 O 0.024107 -0.068608 18 H -0.006421 0.024893 19 O 0.248712 -0.065504 20 O -0.065504 0.449556 Mulliken charges and spin densities: 1 2 1 C -1.151540 0.000093 2 H 0.335382 -0.000985 3 H 0.303840 0.000028 4 H 0.080923 0.002870 5 C 0.663593 -0.018982 6 H 0.551416 0.009660 7 C 0.279959 0.001305 8 H 0.234720 0.000242 9 C -0.324987 0.001840 10 H 0.186255 -0.000481 11 H 0.255879 0.001874 12 C -0.933396 -0.002194 13 H 0.232048 0.000509 14 H 0.236473 -0.000567 15 H 0.290327 0.001586 16 O -0.373031 0.172443 17 O -0.425229 0.364100 18 H 0.333832 -0.072295 19 O -0.306733 0.170792 20 O -0.469730 0.368163 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.431395 0.002006 5 C 1.215009 -0.009322 7 C 0.514679 0.001547 9 C 0.117146 0.003232 12 C -0.174548 -0.000666 16 O -0.373031 0.172443 17 O -0.091396 0.291805 19 O -0.306733 0.170792 20 O -0.469730 0.368163 APT charges: 1 1 C -2.390804 2 H 0.556927 3 H 0.744453 4 H 0.579976 5 C 0.211672 6 H 0.801364 7 C -0.095707 8 H 0.612960 9 C -1.228784 10 H 0.610595 11 H 0.638845 12 C -1.860053 13 H 0.362718 14 H 0.952848 15 H 0.320431 16 O -0.122200 17 O -0.576687 18 H 0.594012 19 O -0.112036 20 O -0.600529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.509449 5 C 1.013036 7 C 0.517254 9 C 0.020656 12 C -0.224057 16 O -0.122200 17 O 0.017325 19 O -0.112036 20 O -0.600529 Electronic spatial extent (au): = 1210.7196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1116 Y= 1.9760 Z= -2.1985 Tot= 4.2918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9492 YY= -55.8639 ZZ= -54.9677 XY= -1.2555 XZ= 1.1255 YZ= -2.3302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3556 YY= -0.2703 ZZ= 0.6259 XY= -1.2555 XZ= 1.1255 YZ= -2.3302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5366 YYY= 7.1408 ZZZ= -2.3528 XYY= 0.5677 XXY= -3.2061 XXZ= -1.7208 XZZ= -1.4345 YZZ= -2.4226 YYZ= 0.0233 XYZ= 3.2640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -730.7111 YYYY= -529.4068 ZZZZ= -259.8819 XXXY= 5.8401 XXXZ= 2.3350 YYYX= -8.8661 YYYZ= 3.6849 ZZZX= -5.8687 ZZZY= 4.4569 XXYY= -217.4472 XXZZ= -173.0411 YYZZ= -130.2546 XXYZ= -3.8927 YYXZ= -4.6381 ZZXY= 2.0599 N-N= 5.217245352744D+02 E-N=-2.209785843432D+03 KE= 4.946370396292D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.572 -1.378 107.467 -3.573 13.430 90.769 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00027 0.30321 0.10819 0.10114 2 H(1) -0.00006 -0.25958 -0.09262 -0.08659 3 H(1) 0.00018 0.78643 0.28062 0.26232 4 H(1) 0.00019 0.83450 0.29777 0.27836 5 C(13) -0.00049 -0.55048 -0.19642 -0.18362 6 H(1) -0.00008 -0.34226 -0.12213 -0.11417 7 C(13) 0.00108 1.21737 0.43439 0.40607 8 H(1) 0.00000 0.01404 0.00501 0.00468 9 C(13) -0.00107 -1.20363 -0.42949 -0.40149 10 H(1) -0.00013 -0.56303 -0.20090 -0.18781 11 H(1) 0.00037 1.67567 0.59792 0.55894 12 C(13) -0.00044 -0.49331 -0.17603 -0.16455 13 H(1) 0.00004 0.16481 0.05881 0.05498 14 H(1) -0.00008 -0.33646 -0.12006 -0.11223 15 H(1) 0.00009 0.39182 0.13981 0.13070 16 O(17) 0.02634 -15.96915 -5.69819 -5.32673 17 O(17) -0.00777 4.70999 1.68064 1.57108 18 H(1) -0.02595 -115.98174 -41.38517 -38.68734 19 O(17) 0.02483 -15.05045 -5.37037 -5.02029 20 O(17) -0.00878 5.32167 1.89890 1.77512 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001748 0.000168 -0.001916 2 Atom 0.002544 0.000047 -0.002590 3 Atom -0.000056 0.000189 -0.000133 4 Atom -0.001557 0.003449 -0.001892 5 Atom -0.002154 0.001279 0.000876 6 Atom -0.007485 0.000425 0.007060 7 Atom 0.000092 0.003410 -0.003502 8 Atom -0.000667 -0.002643 0.003310 9 Atom 0.004670 -0.000884 -0.003786 10 Atom 0.002879 -0.001322 -0.001557 11 Atom 0.005123 -0.002472 -0.002651 12 Atom 0.003883 -0.001582 -0.002302 13 Atom 0.002899 -0.002401 -0.000499 14 Atom 0.002190 -0.001134 -0.001056 15 Atom 0.004038 -0.002147 -0.001891 16 Atom -0.422373 0.878454 -0.456081 17 Atom -0.668847 1.460167 -0.791320 18 Atom -0.068671 0.075144 -0.006473 19 Atom -0.443063 0.022788 0.420275 20 Atom -0.780670 0.019779 0.760891 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004126 -0.003735 -0.002725 2 Atom 0.003487 -0.001119 -0.000468 3 Atom 0.001771 -0.001708 -0.001463 4 Atom 0.002878 -0.001383 -0.002503 5 Atom 0.004068 -0.005589 -0.004534 6 Atom 0.001365 -0.003083 -0.005315 7 Atom -0.000303 -0.008273 0.000334 8 Atom 0.002621 -0.007003 -0.003263 9 Atom 0.000930 -0.001765 0.000851 10 Atom 0.001226 -0.001548 -0.000053 11 Atom -0.000778 -0.001571 0.000596 12 Atom 0.000049 0.002386 0.000761 13 Atom -0.001673 0.004012 -0.000386 14 Atom -0.000145 0.000999 0.000129 15 Atom 0.000675 0.002693 0.000807 16 Atom -0.341489 -0.017751 -0.011018 17 Atom -0.616712 -0.082982 0.315695 18 Atom -0.042247 -0.026500 0.122596 19 Atom -0.123205 -0.212240 0.638803 20 Atom -0.221293 -0.299300 1.161450 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -0.571 -0.204 -0.190 0.4825 0.0869 0.8716 1 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 -0.5286 0.8223 0.2106 Bcc 0.0074 0.998 0.356 0.333 0.6984 0.5624 -0.4427 Baa -0.0029 -1.550 -0.553 -0.517 0.3734 -0.3021 0.8771 2 H(1) Bbb -0.0023 -1.213 -0.433 -0.405 -0.4499 0.7679 0.4560 Bcc 0.0052 2.763 0.986 0.922 0.8113 0.5649 -0.1508 Baa -0.0019 -0.998 -0.356 -0.333 0.7961 -0.3201 0.5135 3 H(1) Bbb -0.0014 -0.764 -0.273 -0.255 -0.1297 0.7387 0.6615 Bcc 0.0033 1.761 0.628 0.588 0.5911 0.5932 -0.5466 Baa -0.0031 -1.664 -0.594 -0.555 0.6898 -0.0265 0.7235 4 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.6055 -0.5266 -0.5967 Bcc 0.0058 3.103 1.107 1.035 0.3968 0.8497 -0.3472 Baa -0.0065 -0.869 -0.310 -0.290 0.8215 -0.1030 0.5608 5 C(13) Bbb -0.0031 -0.418 -0.149 -0.139 -0.2661 0.8006 0.5369 Bcc 0.0096 1.287 0.459 0.429 -0.5042 -0.5903 0.6303 Baa -0.0081 -4.334 -1.547 -1.446 0.9819 -0.0420 0.1847 6 H(1) Bbb -0.0025 -1.338 -0.477 -0.446 -0.0512 0.8799 0.4723 Bcc 0.0106 5.672 2.024 1.892 -0.1824 -0.4732 0.8619 Baa -0.0102 -1.365 -0.487 -0.455 0.6275 -0.0052 0.7786 7 C(13) Bbb 0.0034 0.450 0.161 0.150 0.1042 0.9916 -0.0773 Bcc 0.0068 0.915 0.327 0.305 0.7716 -0.1296 -0.6227 Baa -0.0060 -3.183 -1.136 -1.062 0.8065 -0.0583 0.5884 8 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 -0.1409 0.9475 0.2871 Bcc 0.0100 5.329 1.901 1.777 -0.5742 -0.3145 0.7559 Baa -0.0044 -0.595 -0.212 -0.199 0.2101 -0.2796 0.9368 9 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 -0.0668 0.9519 0.2991 Bcc 0.0051 0.687 0.245 0.229 0.9754 0.1254 -0.1813 Baa -0.0022 -1.176 -0.420 -0.392 0.3576 -0.4481 0.8193 10 H(1) Bbb -0.0014 -0.771 -0.275 -0.257 -0.0654 0.8632 0.5006 Bcc 0.0036 1.947 0.695 0.649 0.9316 0.2326 -0.2794 Baa -0.0032 -1.728 -0.617 -0.576 0.1063 -0.5411 0.8342 11 H(1) Bbb -0.0023 -1.220 -0.435 -0.407 0.1969 0.8338 0.5158 Bcc 0.0055 2.948 1.052 0.983 0.9746 -0.1094 -0.1952 Baa -0.0034 -0.455 -0.162 -0.152 -0.2880 -0.3647 0.8855 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.1604 0.9300 0.3308 Bcc 0.0047 0.632 0.226 0.211 0.9441 0.0468 0.3264 Baa -0.0036 -1.903 -0.679 -0.635 -0.5364 -0.5605 0.6310 13 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 -0.1769 0.8057 0.5653 Bcc 0.0059 3.133 1.118 1.045 0.8252 -0.1916 0.5313 Baa -0.0014 -0.763 -0.272 -0.255 -0.2503 -0.4885 0.8359 14 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 -0.1082 0.8721 0.4773 Bcc 0.0025 1.321 0.471 0.441 0.9621 -0.0290 0.2711 Baa -0.0032 -1.710 -0.610 -0.570 -0.2687 -0.4705 0.8405 15 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 -0.2767 0.8735 0.4005 Bcc 0.0052 2.772 0.989 0.925 0.9226 0.1249 0.3649 Baa -0.5135 37.153 13.257 12.393 0.9171 0.2276 0.3274 16 O(17) Bbb -0.4492 32.506 11.599 10.843 -0.3189 -0.0742 0.9449 Bcc 0.9627 -69.659 -24.856 -23.236 -0.2393 0.9709 -0.0045 Baa -0.8364 60.520 21.595 20.187 -0.6553 -0.2728 0.7044 17 O(17) Bbb -0.8328 60.263 21.503 20.101 0.7102 0.0950 0.6975 Bcc 1.6692 -120.783 -43.098 -40.289 -0.2572 0.9574 0.1315 Baa -0.0955 -50.940 -18.177 -16.992 -0.1832 -0.6032 0.7763 18 H(1) Bbb -0.0783 -41.772 -14.905 -13.933 0.9623 0.0515 0.2671 Bcc 0.1738 92.712 33.082 30.925 -0.2011 0.7960 0.5710 Baa -0.4995 36.143 12.897 12.056 0.8796 -0.2708 0.3911 19 O(17) Bbb -0.4343 31.425 11.213 10.482 0.4425 0.7675 -0.4638 Bcc 0.9338 -67.568 -24.110 -22.538 -0.1745 0.5810 0.7949 Baa -0.8378 60.621 21.631 20.221 0.9629 0.2694 -0.0155 20 O(17) Bbb -0.8283 59.936 21.387 19.992 -0.2241 0.7663 -0.6022 Bcc 1.6661 -120.557 -43.018 -40.214 -0.1504 0.5833 0.7982 --------------------------------------------------------------------------------- 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 -0.000492986 -0.001080877 -0.000362186 2 1 -0.002394705 -0.000741148 -0.002146030 3 1 -0.001601808 -0.001045838 0.003562428 4 1 0.001923781 -0.003558489 -0.000713103 5 6 -0.001878512 -0.000088942 0.006674449 6 1 0.002668558 -0.000810537 0.001491861 7 6 -0.003200095 -0.004036575 0.003149233 8 1 0.000431420 0.001043012 0.003276823 9 6 -0.000620358 0.000379760 -0.000116173 10 1 -0.002541270 -0.002289443 0.001984802 11 1 -0.001485564 0.003515450 0.001556679 12 6 -0.000326479 0.000101985 -0.000962776 13 1 0.001639177 0.002786925 -0.002104902 14 1 -0.004137117 0.000636569 -0.001093314 15 1 0.000578398 -0.002828699 -0.002115860 16 8 -0.012607471 -0.005029288 -0.008991192 17 8 0.018668887 -0.001223194 -0.003957081 18 1 0.001726381 0.001441348 0.000188051 19 8 -0.013803241 0.007513655 -0.006735478 20 8 0.017453005 0.005314327 0.007413769 ------------------------------------------------------------------- Cartesian Forces: Max 0.018668887 RMS 0.005080778 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019861633 RMS 0.003842142 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 --- -0.17288 0.00148 0.00200 0.00247 0.00359 Eigenvalues --- 0.00872 0.01985 0.03172 0.03327 0.03621 Eigenvalues --- 0.03814 0.04001 0.04319 0.04470 0.04534 Eigenvalues --- 0.04567 0.05105 0.05706 0.07107 0.07435 Eigenvalues --- 0.07742 0.08693 0.10031 0.11406 0.12096 Eigenvalues --- 0.12215 0.13077 0.14591 0.14755 0.15940 Eigenvalues --- 0.16719 0.17239 0.20625 0.21261 0.22283 Eigenvalues --- 0.23431 0.23774 0.24878 0.25960 0.27960 Eigenvalues --- 0.28205 0.29867 0.31702 0.32301 0.32511 Eigenvalues --- 0.32913 0.33072 0.33253 0.33370 0.33472 Eigenvalues --- 0.33813 0.34026 0.34276 0.39488 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.64665 -0.64464 0.25907 -0.24820 0.08105 R7 D43 A35 D46 A34 1 -0.07487 0.06722 0.05886 0.05801 0.03926 RFO step: Lambda0=1.924869766D-06 Lambda=-4.46992530D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02939791 RMS(Int)= 0.00016859 Iteration 2 RMS(Cart)= 0.00019982 RMS(Int)= 0.00003395 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06576 -0.00319 0.00000 -0.00978 -0.00978 2.05597 R2 2.07213 -0.00399 0.00000 -0.01170 -0.01170 2.06044 R3 2.06777 -0.00408 0.00000 -0.01178 -0.01178 2.05599 R4 2.87571 -0.00674 0.00000 -0.01937 -0.01937 2.85634 R5 2.06504 -0.00310 0.00000 -0.00787 -0.00787 2.05717 R6 2.91605 -0.00821 0.00000 -0.01647 -0.01650 2.89955 R7 2.77680 -0.01040 0.00000 -0.03631 -0.03631 2.74049 R8 2.07675 -0.00341 0.00000 -0.00888 -0.00888 2.06787 R9 2.89545 -0.00767 0.00000 -0.02052 -0.02052 2.87493 R10 2.76588 -0.01024 0.00000 -0.03461 -0.03463 2.73125 R11 2.07450 -0.00391 0.00000 -0.01196 -0.01196 2.06253 R12 2.07408 -0.00411 0.00000 -0.01189 -0.01189 2.06219 R13 2.90207 -0.00654 0.00000 -0.01940 -0.01940 2.88267 R14 2.06661 -0.00383 0.00000 -0.01099 -0.01099 2.05563 R15 2.07124 -0.00432 0.00000 -0.01262 -0.01262 2.05863 R16 2.06861 -0.00349 0.00000 -0.01087 -0.01087 2.05774 R17 2.61430 -0.01894 0.00000 -0.05267 -0.05267 2.56162 R18 2.24009 -0.00741 0.00000 -0.02675 -0.02672 2.21337 R19 2.29574 -0.00646 0.00000 -0.03097 -0.03094 2.26480 R20 2.61118 -0.01986 0.00000 -0.05464 -0.05463 2.55655 A1 1.89123 0.00052 0.00000 -0.00087 -0.00090 1.89032 A2 1.89365 0.00072 0.00000 0.00401 0.00401 1.89766 A3 1.95574 -0.00092 0.00000 -0.00392 -0.00393 1.95180 A4 1.88824 0.00059 0.00000 0.00315 0.00315 1.89139 A5 1.91920 -0.00062 0.00000 -0.00513 -0.00514 1.91406 A6 1.91433 -0.00022 0.00000 0.00309 0.00309 1.91742 A7 1.91180 0.00092 0.00000 0.00121 0.00112 1.91292 A8 2.02832 -0.00218 0.00000 -0.01032 -0.01027 2.01806 A9 1.89276 0.00092 0.00000 0.01162 0.01163 1.90439 A10 1.90972 0.00060 0.00000 -0.00164 -0.00165 1.90806 A11 1.84170 0.00006 0.00000 0.00570 0.00568 1.84737 A12 1.87000 -0.00014 0.00000 -0.00498 -0.00503 1.86497 A13 1.89866 0.00129 0.00000 0.00281 0.00283 1.90149 A14 2.05907 -0.00330 0.00000 -0.01367 -0.01367 2.04540 A15 1.89631 0.00006 0.00000 -0.00507 -0.00515 1.89116 A16 1.90441 0.00080 0.00000 0.00094 0.00088 1.90529 A17 1.87595 -0.00014 0.00000 0.00966 0.00966 1.88561 A18 1.82086 0.00147 0.00000 0.00749 0.00747 1.82833 A19 1.87658 0.00086 0.00000 0.00181 0.00179 1.87837 A20 1.86372 0.00092 0.00000 0.00359 0.00360 1.86732 A21 2.03200 -0.00317 0.00000 -0.01025 -0.01026 2.02174 A22 1.84864 -0.00024 0.00000 0.00274 0.00273 1.85138 A23 1.92856 0.00067 0.00000 0.00032 0.00031 1.92887 A24 1.90480 0.00118 0.00000 0.00300 0.00300 1.90781 A25 1.93889 -0.00039 0.00000 -0.00154 -0.00154 1.93735 A26 1.91388 -0.00004 0.00000 0.00264 0.00264 1.91652 A27 1.96411 -0.00101 0.00000 -0.00277 -0.00278 1.96133 A28 1.88728 0.00041 0.00000 0.00204 0.00204 1.88931 A29 1.87423 0.00054 0.00000 -0.00046 -0.00046 1.87377 A30 1.88290 0.00057 0.00000 0.00026 0.00026 1.88316 A31 1.91376 -0.00260 0.00000 0.00288 0.00288 1.91663 A32 1.76580 -0.00001 0.00000 0.00755 0.00753 1.77333 A33 2.82879 0.00006 0.00000 -0.01703 -0.01703 2.81176 A34 1.95496 -0.00303 0.00000 -0.00156 -0.00163 1.95333 A35 1.80164 0.00021 0.00000 0.00655 0.00659 1.80823 D1 3.01246 0.00056 0.00000 0.01047 0.01047 3.02293 D2 -1.09592 0.00046 0.00000 0.00131 0.00135 -1.09457 D3 1.01074 -0.00050 0.00000 -0.00325 -0.00331 1.00743 D4 -1.16622 0.00018 0.00000 0.00326 0.00328 -1.16295 D5 1.00859 0.00008 0.00000 -0.00590 -0.00585 1.00274 D6 3.11525 -0.00087 0.00000 -0.01047 -0.01051 3.10474 D7 0.90823 0.00040 0.00000 0.00588 0.00589 0.91411 D8 3.08304 0.00030 0.00000 -0.00328 -0.00324 3.07980 D9 -1.09349 -0.00066 0.00000 -0.00785 -0.00790 -1.10138 D10 -1.53684 0.00013 0.00000 -0.00291 -0.00291 -1.53975 D11 0.64329 -0.00022 0.00000 -0.00986 -0.00987 0.63342 D12 2.70907 -0.00045 0.00000 -0.01316 -0.01312 2.69596 D13 0.63904 0.00020 0.00000 -0.01058 -0.01057 0.62847 D14 2.81918 -0.00015 0.00000 -0.01753 -0.01753 2.80164 D15 -1.39823 -0.00038 0.00000 -0.02083 -0.02078 -1.41901 D16 2.62755 0.00049 0.00000 -0.00734 -0.00737 2.62017 D17 -1.47550 0.00014 0.00000 -0.01429 -0.01434 -1.48984 D18 0.59028 -0.00009 0.00000 -0.01759 -0.01758 0.57270 D19 2.40060 0.00126 0.00000 0.01284 0.01289 2.41350 D20 0.35346 -0.00028 0.00000 0.00285 0.00282 0.35629 D21 -1.68048 -0.00093 0.00000 0.00429 0.00433 -1.67615 D22 -1.08686 0.00001 0.00000 -0.00241 -0.00246 -1.08932 D23 -3.06442 -0.00055 0.00000 -0.00810 -0.00815 -3.07257 D24 1.08672 -0.00068 0.00000 -0.00793 -0.00798 1.07874 D25 1.09044 -0.00010 0.00000 -0.00849 -0.00849 1.08194 D26 -0.88712 -0.00066 0.00000 -0.01418 -0.01419 -0.90131 D27 -3.01917 -0.00080 0.00000 -0.01402 -0.01401 -3.03318 D28 3.09104 0.00083 0.00000 0.00672 0.00677 3.09782 D29 1.11348 0.00027 0.00000 0.00103 0.00108 1.11457 D30 -1.01856 0.00013 0.00000 0.00120 0.00125 -1.01731 D31 0.93714 0.00179 0.00000 0.01788 0.01790 0.95504 D32 -1.11464 0.00031 0.00000 0.01199 0.01205 -1.10259 D33 -3.13525 -0.00123 0.00000 0.00316 0.00314 -3.13211 D34 1.04918 0.00003 0.00000 -0.00629 -0.00630 1.04289 D35 3.13434 0.00028 0.00000 -0.00303 -0.00303 3.13131 D36 -1.05303 0.00031 0.00000 -0.00270 -0.00271 -1.05574 D37 -3.08721 -0.00067 0.00000 -0.01145 -0.01144 -3.09865 D38 -1.00205 -0.00043 0.00000 -0.00818 -0.00818 -1.01023 D39 1.09376 -0.00040 0.00000 -0.00785 -0.00785 1.08591 D40 -1.06116 0.00011 0.00000 -0.00619 -0.00619 -1.06735 D41 1.02400 0.00035 0.00000 -0.00293 -0.00293 1.02107 D42 3.11981 0.00038 0.00000 -0.00260 -0.00260 3.11721 D43 0.97427 0.00105 0.00000 0.00864 0.00855 0.98283 D44 -0.02133 0.00053 0.00000 0.01711 0.01708 -0.00425 D45 0.34313 0.00014 0.00000 -0.01807 -0.01806 0.32507 D46 -1.31120 -0.00063 0.00000 -0.01057 -0.01041 -1.32161 Item Value Threshold Converged? Maximum Force 0.019862 0.000450 NO RMS Force 0.003842 0.000300 NO Maximum Displacement 0.096621 0.001800 NO RMS Displacement 0.029356 0.001200 NO Predicted change in Energy=-2.275267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619113 2.149157 -0.527223 2 1 0 1.425292 2.095692 0.201411 3 1 0 1.060306 2.242832 -1.519899 4 1 0 0.027898 3.040777 -0.329259 5 6 0 -0.265755 0.924752 -0.477280 6 1 0 -1.124341 1.067721 -1.131082 7 6 0 0.419665 -0.403901 -0.822526 8 1 0 0.364177 -0.561852 -1.903912 9 6 0 1.859450 -0.582955 -0.364859 10 1 0 2.461926 0.178001 -0.864078 11 1 0 2.201088 -1.543008 -0.755292 12 6 0 2.087824 -0.541477 1.142823 13 1 0 1.524026 -1.325060 1.644239 14 1 0 3.144983 -0.689381 1.360271 15 1 0 1.785522 0.408019 1.581907 16 8 0 -0.806251 0.783756 0.861033 17 8 0 -2.112894 0.429217 0.793906 18 1 0 -2.059112 -0.547990 0.150454 19 8 0 -0.307655 -1.472660 -0.176235 20 8 0 -1.621594 -1.455972 -0.498003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087975 0.000000 3 H 1.090335 1.765721 0.000000 4 H 1.087984 1.768476 1.766410 0.000000 5 C 1.511507 2.165955 2.140754 2.141425 0.000000 6 H 2.138640 3.054978 2.510925 2.421471 1.088608 7 C 2.577807 2.882308 2.811039 3.501799 1.534378 8 H 3.051203 3.552590 2.915187 3.946080 2.154550 9 C 3.004869 2.772059 3.155601 4.060454 2.608125 10 H 2.719355 2.426401 2.580343 3.795526 2.854382 11 H 4.023275 3.841521 4.027231 5.090711 3.500349 12 C 3.490799 2.877476 3.987262 4.386669 3.211526 13 H 4.195748 3.713899 4.791310 5.019325 3.572928 14 H 4.242635 3.472309 4.608593 5.146340 4.197041 15 H 2.973298 2.209927 3.676095 3.697731 2.952118 16 O 2.413138 2.671340 3.358835 2.684537 1.450206 17 O 3.488186 3.955622 4.325747 3.558755 2.296387 18 H 3.860925 4.374097 4.506610 4.179112 2.403986 19 O 3.754950 3.984828 4.181103 4.528479 2.416603 20 O 4.244830 4.731492 4.681667 4.792707 2.739813 6 7 8 9 10 6 H 0.000000 7 C 2.155188 0.000000 8 H 2.338474 1.094268 0.000000 9 C 3.494973 1.521347 2.145919 0.000000 10 H 3.704620 2.123950 2.455441 1.091445 0.000000 11 H 4.244479 2.115550 2.378284 1.091263 1.744059 12 C 4.251843 2.581527 3.500568 1.525445 2.164545 13 H 4.521245 2.855360 3.810133 2.167880 3.070912 14 H 5.246082 3.503350 4.289993 2.154066 2.483274 15 H 4.032719 2.882027 3.887391 2.185725 2.548190 16 O 2.037239 2.397451 3.290211 3.236769 3.744854 17 O 2.256215 3.117819 3.794248 4.259899 4.872474 18 H 2.264212 2.666794 3.176939 3.952454 4.690003 19 O 2.834122 1.445314 2.065380 2.350211 3.296724 20 O 2.648976 2.319248 2.592164 3.591316 4.413504 11 12 13 14 15 11 H 0.000000 12 C 2.149124 0.000000 13 H 2.502731 1.087790 0.000000 14 H 2.468852 1.089378 1.764151 0.000000 15 H 3.072735 1.088910 1.753804 1.761120 0.000000 16 O 4.131637 3.195515 3.238936 4.246366 2.716270 17 O 4.990002 4.325508 4.126468 5.405303 3.977315 18 H 4.467633 4.264026 3.959054 5.344741 4.212389 19 O 2.575664 2.888829 2.586690 3.859415 3.318042 20 O 3.832320 4.157932 3.808053 5.173114 4.405557 16 17 18 19 20 16 O 0.000000 17 O 1.355552 0.000000 18 H 1.961666 1.171262 0.000000 19 O 2.532970 2.795925 2.007323 0.000000 20 O 2.743747 2.337593 1.198478 1.352868 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 0.671429 2.129643 -0.541256 2 1 0 1.473589 2.060995 0.190534 3 1 0 1.118113 2.204258 -1.533091 4 1 0 0.102809 3.037723 -0.352117 5 6 0 -0.244937 0.928907 -0.485046 6 1 0 -1.097417 1.088956 -1.142868 7 6 0 0.407042 -0.419613 -0.817814 8 1 0 0.350999 -0.584394 -1.898151 9 6 0 1.840227 -0.632245 -0.353845 10 1 0 2.463780 0.109043 -0.856761 11 1 0 2.158211 -1.603771 -0.735785 12 6 0 2.064704 -0.585077 1.154256 13 1 0 1.479225 -1.349965 1.659674 14 1 0 3.116978 -0.758541 1.376460 15 1 0 1.785613 0.375256 1.585060 16 8 0 -0.793234 0.812210 0.852433 17 8 0 -2.108377 0.491009 0.783508 18 1 0 -2.077774 -0.492181 0.147697 19 8 0 -0.349742 -1.464238 -0.165918 20 8 0 -1.661761 -1.416116 -0.492325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9791308 1.5094634 1.1387087 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 528.1242190723 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 = 528.1113247462 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.003254 0.001324 0.012194 Ang= 1.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.829692747 A.U. after 18 cycles NFock= 18 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074298 0.000092316 0.000043793 2 1 -0.000113998 0.000236727 -0.000108498 3 1 0.000015414 0.000000102 -0.000003054 4 1 -0.000010423 0.000017423 -0.000002024 5 6 0.000126986 0.000200736 -0.000192121 6 1 0.000076348 0.000040300 -0.000106939 7 6 0.000251203 0.000024163 -0.000250402 8 1 -0.000071451 0.000064463 -0.000016736 9 6 0.000152417 -0.000044956 -0.000127483 10 1 0.000003980 -0.000037752 -0.000022376 11 1 0.000012709 -0.000030770 0.000025300 12 6 0.000142771 -0.000044577 0.000129966 13 1 -0.000033849 0.000023344 0.000014134 14 1 0.000023794 -0.000060558 -0.000001744 15 1 -0.000198068 -0.000043027 0.000011165 16 8 0.001324761 0.000473913 0.000412773 17 8 -0.001413350 -0.000405600 0.000288449 18 1 -0.000226767 0.000075464 -0.000297403 19 8 0.001317276 -0.000250828 0.000519513 20 8 -0.001454051 -0.000330883 -0.000316314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454051 RMS 0.000396022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617157 RMS 0.000269963 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 --- -0.17289 0.00126 0.00200 0.00248 0.00353 Eigenvalues --- 0.00860 0.01985 0.03163 0.03322 0.03624 Eigenvalues --- 0.03815 0.03987 0.04321 0.04469 0.04546 Eigenvalues --- 0.04568 0.05112 0.05712 0.07107 0.07434 Eigenvalues --- 0.07746 0.08697 0.10031 0.11406 0.12101 Eigenvalues --- 0.12214 0.13076 0.14601 0.14777 0.15939 Eigenvalues --- 0.16733 0.17330 0.20649 0.21249 0.22275 Eigenvalues --- 0.23429 0.23782 0.24911 0.25959 0.28171 Eigenvalues --- 0.28373 0.29883 0.31709 0.32300 0.32519 Eigenvalues --- 0.32914 0.33072 0.33238 0.33361 0.33471 Eigenvalues --- 0.33861 0.34022 0.34286 0.41406 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.64675 -0.64444 0.25956 -0.24831 0.08101 R7 D43 D46 A35 A34 1 -0.07461 0.06705 0.05835 0.05812 0.03884 RFO step: Lambda0=7.183760573D-09 Lambda=-3.17094919D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518807 RMS(Int)= 0.00003872 Iteration 2 RMS(Cart)= 0.00003933 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05597 -0.00017 0.00000 -0.00037 -0.00037 2.05560 R2 2.06044 0.00001 0.00000 0.00002 0.00002 2.06046 R3 2.05599 0.00002 0.00000 0.00004 0.00004 2.05603 R4 2.85634 0.00027 0.00000 0.00056 0.00056 2.85689 R5 2.05717 0.00001 0.00000 0.00010 0.00010 2.05727 R6 2.89955 0.00049 0.00000 0.00143 0.00145 2.90100 R7 2.74049 0.00048 0.00000 0.00070 0.00071 2.74120 R8 2.06787 0.00001 0.00000 -0.00005 -0.00005 2.06781 R9 2.87493 0.00013 0.00000 0.00036 0.00036 2.87529 R10 2.73125 0.00049 0.00000 0.00082 0.00082 2.73207 R11 2.06253 -0.00002 0.00000 -0.00010 -0.00010 2.06243 R12 2.06219 0.00002 0.00000 -0.00001 -0.00001 2.06218 R13 2.88267 0.00013 0.00000 0.00050 0.00050 2.88317 R14 2.05563 0.00001 0.00000 0.00000 0.00000 2.05563 R15 2.05863 0.00003 0.00000 -0.00004 -0.00004 2.05858 R16 2.05774 0.00002 0.00000 0.00006 0.00006 2.05780 R17 2.56162 0.00162 0.00000 0.00433 0.00432 2.56595 R18 2.21337 0.00025 0.00000 -0.00017 -0.00018 2.21318 R19 2.26480 0.00019 0.00000 0.00122 0.00120 2.26600 R20 2.55655 0.00159 0.00000 0.00426 0.00426 2.56081 A1 1.89032 -0.00009 0.00000 -0.00015 -0.00015 1.89017 A2 1.89766 -0.00014 0.00000 -0.00085 -0.00085 1.89680 A3 1.95180 0.00031 0.00000 0.00185 0.00185 1.95365 A4 1.89139 0.00000 0.00000 -0.00016 -0.00016 1.89123 A5 1.91406 -0.00003 0.00000 -0.00024 -0.00024 1.91382 A6 1.91742 -0.00006 0.00000 -0.00049 -0.00049 1.91692 A7 1.91292 -0.00023 0.00000 -0.00215 -0.00214 1.91078 A8 2.01806 0.00046 0.00000 0.00197 0.00197 2.02003 A9 1.90439 -0.00008 0.00000 0.00012 0.00011 1.90449 A10 1.90806 -0.00017 0.00000 -0.00163 -0.00164 1.90642 A11 1.84737 0.00014 0.00000 0.00111 0.00110 1.84848 A12 1.86497 -0.00015 0.00000 0.00063 0.00065 1.86562 A13 1.90149 -0.00021 0.00000 -0.00140 -0.00141 1.90008 A14 2.04540 0.00029 0.00000 0.00079 0.00080 2.04620 A15 1.89116 0.00008 0.00000 0.00019 0.00019 1.89135 A16 1.90529 0.00005 0.00000 0.00111 0.00111 1.90640 A17 1.88561 0.00006 0.00000 0.00034 0.00034 1.88596 A18 1.82833 -0.00028 0.00000 -0.00102 -0.00102 1.82731 A19 1.87837 0.00005 0.00000 0.00029 0.00029 1.87867 A20 1.86732 0.00011 0.00000 0.00046 0.00046 1.86778 A21 2.02174 -0.00024 0.00000 -0.00163 -0.00163 2.02011 A22 1.85138 -0.00004 0.00000 0.00047 0.00047 1.85185 A23 1.92887 0.00015 0.00000 0.00066 0.00066 1.92953 A24 1.90781 -0.00002 0.00000 -0.00010 -0.00010 1.90771 A25 1.93735 -0.00002 0.00000 -0.00058 -0.00058 1.93677 A26 1.91652 0.00002 0.00000 0.00062 0.00062 1.91713 A27 1.96133 -0.00004 0.00000 -0.00065 -0.00065 1.96068 A28 1.88931 0.00000 0.00000 0.00014 0.00014 1.88945 A29 1.87377 -0.00005 0.00000 -0.00103 -0.00103 1.87274 A30 1.88316 0.00009 0.00000 0.00155 0.00155 1.88470 A31 1.91663 0.00026 0.00000 0.00035 0.00032 1.91696 A32 1.77333 0.00015 0.00000 0.00094 0.00084 1.77417 A33 2.81176 -0.00011 0.00000 0.00152 0.00141 2.81317 A34 1.95333 0.00031 0.00000 0.00050 0.00049 1.95381 A35 1.80823 -0.00005 0.00000 0.00013 0.00003 1.80827 D1 3.02293 -0.00003 0.00000 -0.00750 -0.00750 3.01543 D2 -1.09457 -0.00009 0.00000 -0.00997 -0.00997 -1.10454 D3 1.00743 -0.00003 0.00000 -0.00770 -0.00769 0.99974 D4 -1.16295 0.00004 0.00000 -0.00666 -0.00666 -1.16961 D5 1.00274 -0.00003 0.00000 -0.00913 -0.00913 0.99360 D6 3.10474 0.00004 0.00000 -0.00686 -0.00685 3.09788 D7 0.91411 -0.00002 0.00000 -0.00731 -0.00731 0.90681 D8 3.07980 -0.00008 0.00000 -0.00977 -0.00978 3.07002 D9 -1.10138 -0.00002 0.00000 -0.00751 -0.00750 -1.10888 D10 -1.53975 0.00007 0.00000 0.00023 0.00023 -1.53952 D11 0.63342 0.00018 0.00000 0.00115 0.00115 0.63457 D12 2.69596 0.00007 0.00000 0.00049 0.00049 2.69645 D13 0.62847 -0.00002 0.00000 -0.00251 -0.00251 0.62596 D14 2.80164 0.00009 0.00000 -0.00159 -0.00159 2.80005 D15 -1.41901 -0.00003 0.00000 -0.00225 -0.00225 -1.42126 D16 2.62017 -0.00001 0.00000 -0.00168 -0.00169 2.61849 D17 -1.48984 0.00010 0.00000 -0.00076 -0.00077 -1.49060 D18 0.57270 -0.00002 0.00000 -0.00143 -0.00142 0.57127 D19 2.41350 -0.00019 0.00000 0.00005 0.00006 2.41356 D20 0.35629 0.00003 0.00000 0.00191 0.00193 0.35821 D21 -1.67615 0.00023 0.00000 0.00295 0.00297 -1.67318 D22 -1.08932 0.00006 0.00000 0.00409 0.00409 -1.08522 D23 -3.07257 0.00003 0.00000 0.00318 0.00319 -3.06938 D24 1.07874 0.00012 0.00000 0.00404 0.00404 1.08278 D25 1.08194 0.00004 0.00000 0.00375 0.00375 1.08569 D26 -0.90131 0.00001 0.00000 0.00284 0.00284 -0.89847 D27 -3.03318 0.00010 0.00000 0.00369 0.00369 -3.02949 D28 3.09782 -0.00001 0.00000 0.00413 0.00413 3.10195 D29 1.11457 -0.00004 0.00000 0.00322 0.00322 1.11779 D30 -1.01731 0.00005 0.00000 0.00408 0.00407 -1.01323 D31 0.95504 -0.00011 0.00000 0.00230 0.00228 0.95732 D32 -1.10259 0.00006 0.00000 0.00367 0.00366 -1.09894 D33 -3.13211 0.00011 0.00000 0.00274 0.00273 -3.12938 D34 1.04289 -0.00003 0.00000 0.00428 0.00428 1.04717 D35 3.13131 -0.00003 0.00000 0.00449 0.00449 3.13580 D36 -1.05574 0.00007 0.00000 0.00644 0.00644 -1.04929 D37 -3.09865 -0.00002 0.00000 0.00398 0.00399 -3.09466 D38 -1.01023 -0.00002 0.00000 0.00419 0.00419 -1.00604 D39 1.08591 0.00008 0.00000 0.00615 0.00615 1.09206 D40 -1.06735 0.00001 0.00000 0.00488 0.00488 -1.06246 D41 1.02107 0.00001 0.00000 0.00509 0.00509 1.02616 D42 3.11721 0.00011 0.00000 0.00705 0.00705 3.12426 D43 0.98283 -0.00009 0.00000 -0.00924 -0.00922 0.97361 D44 -0.00425 0.00005 0.00000 0.04746 0.04747 0.04321 D45 0.32507 -0.00005 0.00000 -0.04734 -0.04734 0.27773 D46 -1.32161 0.00001 0.00000 0.00659 0.00660 -1.31501 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.022647 0.001800 NO RMS Displacement 0.005207 0.001200 NO Predicted change in Energy=-1.594195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617855 2.152454 -0.529096 2 1 0 1.420148 2.107677 0.204105 3 1 0 1.064179 2.240635 -1.519992 4 1 0 0.022943 3.043700 -0.340651 5 6 0 -0.264634 0.926091 -0.476226 6 1 0 -1.122693 1.067784 -1.131088 7 6 0 0.420524 -0.403666 -0.821157 8 1 0 0.362180 -0.561767 -1.902341 9 6 0 1.861009 -0.583642 -0.365422 10 1 0 2.462938 0.178975 -0.862648 11 1 0 2.202774 -1.542674 -0.758228 12 6 0 2.088472 -0.546417 1.142777 13 1 0 1.527869 -1.334583 1.640578 14 1 0 3.146083 -0.689882 1.360892 15 1 0 1.779312 0.399560 1.584751 16 8 0 -0.804990 0.786948 0.862744 17 8 0 -2.113086 0.428819 0.796734 18 1 0 -2.059487 -0.544048 0.146901 19 8 0 -0.305731 -1.472108 -0.172179 20 8 0 -1.621998 -1.458188 -0.494058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087779 0.000000 3 H 1.090347 1.765475 0.000000 4 H 1.088004 1.767790 1.766333 0.000000 5 C 1.511803 2.167369 2.140845 2.141343 0.000000 6 H 2.137384 3.054531 2.511820 2.416923 1.088663 7 C 2.580308 2.890891 2.809803 3.503326 1.535146 8 H 3.052567 3.561227 2.914181 3.943774 2.154163 9 C 3.009725 2.786021 3.153492 4.066536 2.609584 10 H 2.722169 2.438290 2.576639 3.799040 2.854321 11 H 4.027212 3.855340 4.023693 5.095180 3.501774 12 C 3.498825 2.893436 3.988380 4.399535 3.213496 13 H 4.206547 3.731516 4.794413 5.035816 3.578348 14 H 4.247689 3.484730 4.606706 5.156442 4.197542 15 H 2.981605 2.225499 3.679728 3.712611 2.950012 16 O 2.413775 2.670088 3.359231 2.688227 1.450582 17 O 3.490957 3.956453 4.329539 3.562845 2.298800 18 H 3.859567 4.375246 4.504474 4.176860 2.402310 19 O 3.757373 3.991880 4.180636 4.530887 2.417745 20 O 4.249106 4.738932 4.685017 4.795452 2.743637 6 7 8 9 10 6 H 0.000000 7 C 2.154702 0.000000 8 H 2.335618 1.094239 0.000000 9 C 3.495129 1.521539 2.146879 0.000000 10 H 3.703888 2.124299 2.458220 1.091392 0.000000 11 H 4.244083 2.116061 2.378857 1.091257 1.744323 12 C 4.252962 2.580594 3.500438 1.525709 2.165213 13 H 4.525371 2.855339 3.808984 2.167702 3.071051 14 H 5.246122 3.503131 4.291296 2.154730 2.483088 15 H 4.030376 2.877475 3.884871 2.185528 2.550639 16 O 2.038423 2.398951 3.290443 3.239515 3.745124 17 O 2.259568 3.119259 3.793838 4.262524 4.874009 18 H 2.260274 2.665951 3.172409 3.954027 4.689806 19 O 2.835133 1.445748 2.065984 2.349783 3.296718 20 O 2.652479 2.321833 2.593028 3.593427 4.416205 11 12 13 14 15 11 H 0.000000 12 C 2.149282 0.000000 13 H 2.500614 1.087790 0.000000 14 H 2.471387 1.089356 1.764222 0.000000 15 H 3.072644 1.088941 1.753166 1.762118 0.000000 16 O 4.135375 3.198187 3.247792 4.247370 2.711084 17 O 4.993129 4.327115 4.132580 5.406350 3.971471 18 H 4.470277 4.265834 3.965494 5.347242 4.206446 19 O 2.577020 2.884133 2.582072 3.857098 3.307166 20 O 3.834815 4.156699 3.807048 5.173561 4.397907 16 17 18 19 20 16 O 0.000000 17 O 1.357840 0.000000 18 H 1.964115 1.171165 0.000000 19 O 2.534493 2.796220 2.009668 0.000000 20 O 2.747554 2.338399 1.199115 1.355123 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 0.664978 2.136053 -0.537898 2 1 0 1.462701 2.076342 0.199215 3 1 0 1.117693 2.208836 -1.527145 4 1 0 0.090118 3.041825 -0.356610 5 6 0 -0.246031 0.930814 -0.483049 6 1 0 -1.097603 1.089104 -1.142561 7 6 0 0.409553 -0.416231 -0.818236 8 1 0 0.352418 -0.578387 -1.898885 9 6 0 1.843393 -0.627335 -0.354966 10 1 0 2.465134 0.118567 -0.853166 11 1 0 2.164521 -1.596021 -0.741446 12 6 0 2.064864 -0.587796 1.154066 13 1 0 1.483840 -1.360198 1.653159 14 1 0 3.117857 -0.754700 1.377772 15 1 0 1.775806 0.367328 1.589927 16 8 0 -0.795505 0.811026 0.854081 17 8 0 -2.111268 0.483067 0.783796 18 1 0 -2.077389 -0.494050 0.139032 19 8 0 -0.344279 -1.464217 -0.167351 20 8 0 -1.658402 -1.421334 -0.495375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751244 1.5089384 1.1372878 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 527.8266322881 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 = 527.8137404362 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001111 0.000311 -0.001266 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.829706465 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009153 -0.000010272 -0.000007712 2 1 0.000039447 -0.000060561 0.000037173 3 1 -0.000001581 0.000009070 -0.000009717 4 1 -0.000008334 0.000009633 0.000005656 5 6 0.000006957 -0.000039129 -0.000067210 6 1 -0.000030444 -0.000011112 0.000020730 7 6 -0.000006319 0.000063063 0.000030227 8 1 0.000009033 -0.000017760 -0.000006455 9 6 -0.000022440 0.000021185 0.000036308 10 1 0.000016383 0.000017187 -0.000000953 11 1 0.000007896 -0.000004984 -0.000012122 12 6 0.000010549 0.000010669 0.000003482 13 1 0.000009464 -0.000011288 0.000009284 14 1 0.000015209 0.000006870 0.000003555 15 1 -0.000056707 0.000041044 -0.000018636 16 8 -0.000132680 -0.000038002 0.000027711 17 8 0.000119962 0.000124048 -0.000052685 18 1 0.000060947 -0.000098374 0.000107760 19 8 -0.000165597 -0.000037980 -0.000068758 20 8 0.000137406 0.000026695 -0.000037639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165597 RMS 0.000051849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164452 RMS 0.000044286 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.17289 0.00107 0.00202 0.00252 0.00363 Eigenvalues --- 0.00869 0.01986 0.03166 0.03325 0.03627 Eigenvalues --- 0.03818 0.04005 0.04324 0.04468 0.04546 Eigenvalues --- 0.04568 0.05113 0.05709 0.07105 0.07434 Eigenvalues --- 0.07746 0.08692 0.10030 0.11406 0.12101 Eigenvalues --- 0.12215 0.13075 0.14600 0.14779 0.15939 Eigenvalues --- 0.16732 0.17322 0.20652 0.21262 0.22274 Eigenvalues --- 0.23440 0.23800 0.24920 0.25959 0.28168 Eigenvalues --- 0.28354 0.29883 0.31697 0.32301 0.32514 Eigenvalues --- 0.32914 0.33072 0.33244 0.33360 0.33469 Eigenvalues --- 0.33863 0.34023 0.34287 0.41324 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.64671 -0.64445 0.25964 -0.24841 0.08134 R7 D43 A35 D46 A34 1 -0.07486 0.06594 0.05784 0.05757 0.03915 RFO step: Lambda0=1.381843112D-09 Lambda=-1.96212902D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163456 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05560 0.00006 0.00000 0.00011 0.00011 2.05572 R2 2.06046 0.00001 0.00000 0.00002 0.00002 2.06048 R3 2.05603 0.00001 0.00000 0.00002 0.00002 2.05605 R4 2.85689 -0.00002 0.00000 -0.00001 -0.00001 2.85689 R5 2.05727 0.00001 0.00000 -0.00001 -0.00001 2.05726 R6 2.90100 -0.00010 0.00000 -0.00028 -0.00028 2.90072 R7 2.74120 0.00000 0.00000 0.00021 0.00021 2.74141 R8 2.06781 0.00001 0.00000 0.00003 0.00003 2.06785 R9 2.87529 -0.00003 0.00000 0.00000 0.00000 2.87529 R10 2.73207 0.00000 0.00000 0.00019 0.00019 2.73226 R11 2.06243 0.00002 0.00000 0.00005 0.00005 2.06248 R12 2.06218 0.00001 0.00000 0.00004 0.00004 2.06222 R13 2.88317 -0.00001 0.00000 0.00000 0.00000 2.88317 R14 2.05563 0.00001 0.00000 0.00003 0.00003 2.05565 R15 2.05858 0.00001 0.00000 0.00004 0.00004 2.05863 R16 2.05780 0.00004 0.00000 0.00004 0.00004 2.05784 R17 2.56595 -0.00016 0.00000 -0.00034 -0.00034 2.56560 R18 2.21318 0.00006 0.00000 0.00028 0.00028 2.21346 R19 2.26600 0.00003 0.00000 0.00000 0.00000 2.26600 R20 2.56081 -0.00016 0.00000 -0.00041 -0.00041 2.56040 A1 1.89017 0.00002 0.00000 0.00002 0.00002 1.89019 A2 1.89680 0.00003 0.00000 0.00019 0.00019 1.89699 A3 1.95365 -0.00008 0.00000 -0.00039 -0.00039 1.95326 A4 1.89123 -0.00001 0.00000 0.00002 0.00002 1.89126 A5 1.91382 0.00001 0.00000 0.00009 0.00009 1.91390 A6 1.91692 0.00002 0.00000 0.00008 0.00008 1.91701 A7 1.91078 0.00006 0.00000 0.00053 0.00053 1.91131 A8 2.02003 -0.00010 0.00000 -0.00055 -0.00055 2.01948 A9 1.90449 0.00001 0.00000 -0.00019 -0.00019 1.90431 A10 1.90642 0.00004 0.00000 0.00042 0.00042 1.90684 A11 1.84848 -0.00002 0.00000 -0.00027 -0.00027 1.84821 A12 1.86562 0.00002 0.00000 0.00005 0.00005 1.86567 A13 1.90008 0.00006 0.00000 0.00021 0.00021 1.90029 A14 2.04620 -0.00016 0.00000 -0.00039 -0.00039 2.04581 A15 1.89135 0.00001 0.00000 0.00028 0.00028 1.89162 A16 1.90640 0.00004 0.00000 -0.00003 -0.00003 1.90637 A17 1.88596 -0.00004 0.00000 -0.00018 -0.00018 1.88578 A18 1.82731 0.00009 0.00000 0.00010 0.00010 1.82741 A19 1.87867 0.00002 0.00000 -0.00012 -0.00012 1.87855 A20 1.86778 0.00003 0.00000 0.00009 0.00009 1.86787 A21 2.02011 -0.00007 0.00000 0.00010 0.00010 2.02021 A22 1.85185 -0.00001 0.00000 -0.00013 -0.00013 1.85172 A23 1.92953 0.00000 0.00000 -0.00013 -0.00013 1.92940 A24 1.90771 0.00004 0.00000 0.00017 0.00017 1.90788 A25 1.93677 0.00002 0.00000 0.00008 0.00008 1.93686 A26 1.91713 0.00001 0.00000 -0.00001 -0.00001 1.91712 A27 1.96068 -0.00007 0.00000 -0.00015 -0.00015 1.96054 A28 1.88945 -0.00001 0.00000 -0.00001 -0.00001 1.88944 A29 1.87274 0.00002 0.00000 0.00002 0.00002 1.87276 A30 1.88470 0.00003 0.00000 0.00008 0.00008 1.88478 A31 1.91696 -0.00005 0.00000 -0.00011 -0.00011 1.91685 A32 1.77417 -0.00002 0.00000 -0.00014 -0.00014 1.77403 A33 2.81317 0.00004 0.00000 0.00026 0.00025 2.81342 A34 1.95381 -0.00004 0.00000 0.00004 0.00004 1.95386 A35 1.80827 -0.00004 0.00000 -0.00012 -0.00012 1.80815 D1 3.01543 0.00001 0.00000 0.00190 0.00190 3.01733 D2 -1.10454 0.00004 0.00000 0.00249 0.00249 -1.10205 D3 0.99974 0.00000 0.00000 0.00204 0.00204 1.00177 D4 -1.16961 -0.00001 0.00000 0.00173 0.00173 -1.16787 D5 0.99360 0.00002 0.00000 0.00232 0.00232 0.99592 D6 3.09788 -0.00002 0.00000 0.00187 0.00187 3.09975 D7 0.90681 0.00001 0.00000 0.00187 0.00187 0.90868 D8 3.07002 0.00003 0.00000 0.00245 0.00245 3.07247 D9 -1.10888 0.00000 0.00000 0.00200 0.00200 -1.10688 D10 -1.53952 -0.00002 0.00000 0.00070 0.00070 -1.53883 D11 0.63457 -0.00003 0.00000 0.00054 0.00054 0.63511 D12 2.69645 -0.00002 0.00000 0.00063 0.00063 2.69708 D13 0.62596 0.00001 0.00000 0.00134 0.00134 0.62730 D14 2.80005 0.00000 0.00000 0.00119 0.00119 2.80124 D15 -1.42126 0.00001 0.00000 0.00128 0.00128 -1.41998 D16 2.61849 0.00001 0.00000 0.00126 0.00126 2.61975 D17 -1.49060 0.00000 0.00000 0.00110 0.00110 -1.48950 D18 0.57127 0.00001 0.00000 0.00119 0.00119 0.57246 D19 2.41356 0.00007 0.00000 0.00029 0.00029 2.41385 D20 0.35821 0.00001 0.00000 -0.00009 -0.00009 0.35812 D21 -1.67318 -0.00003 0.00000 -0.00047 -0.00047 -1.67364 D22 -1.08522 0.00000 0.00000 -0.00089 -0.00089 -1.08611 D23 -3.06938 -0.00001 0.00000 -0.00073 -0.00073 -3.07011 D24 1.08278 -0.00004 0.00000 -0.00108 -0.00108 1.08170 D25 1.08569 0.00000 0.00000 -0.00092 -0.00092 1.08477 D26 -0.89847 -0.00001 0.00000 -0.00076 -0.00076 -0.89923 D27 -3.02949 -0.00004 0.00000 -0.00111 -0.00111 -3.03060 D28 3.10195 0.00002 0.00000 -0.00109 -0.00109 3.10086 D29 1.11779 0.00001 0.00000 -0.00093 -0.00093 1.11686 D30 -1.01323 -0.00002 0.00000 -0.00128 -0.00128 -1.01451 D31 0.95732 0.00004 0.00000 -0.00155 -0.00155 0.95576 D32 -1.09894 -0.00003 0.00000 -0.00186 -0.00186 -1.10080 D33 -3.12938 -0.00010 0.00000 -0.00180 -0.00180 -3.13118 D34 1.04717 0.00002 0.00000 0.00295 0.00295 1.05012 D35 3.13580 0.00003 0.00000 0.00298 0.00298 3.13877 D36 -1.04929 0.00003 0.00000 0.00297 0.00297 -1.04632 D37 -3.09466 -0.00001 0.00000 0.00276 0.00276 -3.09190 D38 -1.00604 0.00000 0.00000 0.00279 0.00279 -1.00325 D39 1.09206 0.00000 0.00000 0.00278 0.00278 1.09484 D40 -1.06246 0.00000 0.00000 0.00263 0.00263 -1.05983 D41 1.02616 0.00001 0.00000 0.00266 0.00266 1.02882 D42 3.12426 0.00001 0.00000 0.00265 0.00265 3.12691 D43 0.97361 0.00001 0.00000 0.00183 0.00182 0.97543 D44 0.04321 -0.00003 0.00000 -0.01315 -0.01315 0.03006 D45 0.27773 0.00002 0.00000 0.01339 0.01339 0.29112 D46 -1.31501 0.00001 0.00000 -0.00123 -0.00122 -1.31623 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007218 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-9.803670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618621 2.151724 -0.529249 2 1 0 1.422324 2.104833 0.202363 3 1 0 1.063108 2.241198 -1.520869 4 1 0 0.024769 3.043128 -0.338152 5 6 0 -0.264583 0.925875 -0.476517 6 1 0 -1.123113 1.067899 -1.130680 7 6 0 0.420426 -0.403691 -0.821819 8 1 0 0.362801 -0.561325 -1.903129 9 6 0 1.860657 -0.583633 -0.365279 10 1 0 2.462833 0.178768 -0.862595 11 1 0 2.202661 -1.542799 -0.757610 12 6 0 2.087547 -0.545554 1.142983 13 1 0 1.528974 -1.335160 1.640817 14 1 0 3.145506 -0.686062 1.361442 15 1 0 1.775585 0.399704 1.584582 16 8 0 -0.804332 0.786690 0.862813 17 8 0 -2.112419 0.429123 0.797283 18 1 0 -2.059063 -0.544881 0.148871 19 8 0 -0.306186 -1.472708 -0.173963 20 8 0 -1.622446 -1.457461 -0.494896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087839 0.000000 3 H 1.090360 1.765548 0.000000 4 H 1.088016 1.767969 1.766369 0.000000 5 C 1.511799 2.167135 2.140914 2.141408 0.000000 6 H 2.137764 3.054748 2.511661 2.418111 1.088657 7 C 2.579733 2.888847 2.810187 3.503004 1.534997 8 H 3.051823 3.558663 2.913878 3.944046 2.154204 9 C 3.008608 2.782481 3.154543 4.065048 2.609145 10 H 2.721175 2.434444 2.578017 3.797862 2.854124 11 H 4.026268 3.851712 4.024894 5.094102 3.501522 12 C 3.497058 2.889954 3.988931 4.396299 3.212538 13 H 4.206696 3.730158 4.796210 5.034715 3.579417 14 H 4.244160 3.478781 4.605752 5.151163 4.195848 15 H 2.979332 2.223238 3.680020 3.708093 2.947417 16 O 2.413700 2.670523 3.359295 2.687236 1.450691 17 O 3.490791 3.956810 4.329136 3.562275 2.298657 18 H 3.860248 4.375374 4.505354 4.177721 2.402996 19 O 3.757393 3.991010 4.181174 4.530922 2.417947 20 O 4.248503 4.737798 4.684538 4.795121 2.743067 6 7 8 9 10 6 H 0.000000 7 C 2.154875 0.000000 8 H 2.336448 1.094258 0.000000 9 C 3.495180 1.521537 2.146871 0.000000 10 H 3.704246 2.124229 2.457760 1.091418 0.000000 11 H 4.244490 2.116141 2.379200 1.091278 1.744277 12 C 4.252189 2.580672 3.500543 1.525708 2.165139 13 H 4.526528 2.856762 3.810293 2.167770 3.071017 14 H 5.244823 3.503202 4.291437 2.154737 2.481998 15 H 4.027602 2.876224 3.883769 2.185440 2.551430 16 O 2.038311 2.398963 3.290863 3.238544 3.744459 17 O 2.259159 3.119354 3.794723 4.261756 4.873480 18 H 2.261484 2.666465 3.174334 3.953487 4.689805 19 O 2.835024 1.445849 2.065957 2.349950 3.296825 20 O 2.651603 2.321774 2.593720 3.593381 4.416102 11 12 13 14 15 11 H 0.000000 12 C 2.149419 0.000000 13 H 2.499884 1.087806 0.000000 14 H 2.472516 1.089378 1.764243 0.000000 15 H 3.072714 1.088964 1.753207 1.762204 0.000000 16 O 4.134525 3.196300 3.248363 4.244862 2.706784 17 O 4.992603 4.325415 4.133278 5.404414 3.967024 18 H 4.469881 4.264110 3.965407 5.345821 4.202146 19 O 2.576795 2.885121 2.584600 3.858816 3.306384 20 O 3.835068 4.156714 3.808894 5.174400 4.395441 16 17 18 19 20 16 O 0.000000 17 O 1.357660 0.000000 18 H 1.963961 1.171310 0.000000 19 O 2.535337 2.796919 2.009393 0.000000 20 O 2.747526 2.338589 1.199113 1.354906 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 0.667706 2.134307 -0.539266 2 1 0 1.466761 2.072192 0.196293 3 1 0 1.118657 2.207328 -1.529315 4 1 0 0.094752 3.040886 -0.355919 5 6 0 -0.245131 0.930489 -0.483717 6 1 0 -1.097040 1.089476 -1.142617 7 6 0 0.409039 -0.417204 -0.818385 8 1 0 0.352450 -0.579590 -1.899046 9 6 0 1.842439 -0.629291 -0.354210 10 1 0 2.465105 0.115469 -0.853022 11 1 0 2.162881 -1.598676 -0.739566 12 6 0 2.063439 -0.588069 1.154844 13 1 0 1.483701 -1.361077 1.654527 14 1 0 3.116701 -0.752858 1.378961 15 1 0 1.772472 0.366968 1.589683 16 8 0 -0.794072 0.812067 0.853871 17 8 0 -2.110123 0.485856 0.784325 18 1 0 -2.077455 -0.492851 0.141649 19 8 0 -0.346119 -1.464614 -0.167887 20 8 0 -1.660177 -1.419391 -0.494962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752434 1.5090978 1.1377115 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 527.8545810044 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 = 527.8416871149 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000270 -0.000004 0.000527 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.829707294 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002270 0.000000686 0.000001073 2 1 -0.000003883 0.000003184 0.000002623 3 1 -0.000002033 0.000001920 0.000000198 4 1 -0.000005058 -0.000000105 0.000001186 5 6 -0.000001802 0.000000980 0.000000611 6 1 -0.000000047 -0.000003417 -0.000003324 7 6 -0.000000961 -0.000002344 -0.000001672 8 1 0.000004035 0.000000871 -0.000001505 9 6 0.000002975 0.000002859 0.000003127 10 1 0.000002463 0.000001670 0.000001095 11 1 0.000004813 0.000002544 0.000001793 12 6 0.000013847 0.000004561 0.000006276 13 1 -0.000001845 0.000001540 0.000001745 14 1 0.000000942 0.000000686 0.000002568 15 1 -0.000030960 0.000006362 -0.000004911 16 8 0.000000734 -0.000015537 -0.000002048 17 8 0.000010008 0.000002440 -0.000011411 18 1 0.000000069 -0.000015398 0.000009329 19 8 -0.000007387 0.000001776 0.000003060 20 8 0.000016359 0.000004723 -0.000009815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030960 RMS 0.000006771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046372 RMS 0.000008321 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 --- -0.17289 0.00112 0.00173 0.00253 0.00345 Eigenvalues --- 0.00857 0.01995 0.03164 0.03324 0.03628 Eigenvalues --- 0.03819 0.03999 0.04325 0.04466 0.04542 Eigenvalues --- 0.04567 0.05112 0.05702 0.07105 0.07434 Eigenvalues --- 0.07744 0.08692 0.10030 0.11407 0.12100 Eigenvalues --- 0.12215 0.13071 0.14599 0.14778 0.15938 Eigenvalues --- 0.16718 0.17328 0.20640 0.21257 0.22259 Eigenvalues --- 0.23442 0.23791 0.24895 0.25959 0.28170 Eigenvalues --- 0.28376 0.29878 0.31688 0.32301 0.32513 Eigenvalues --- 0.32914 0.33072 0.33238 0.33356 0.33469 Eigenvalues --- 0.33859 0.34022 0.34277 0.41390 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.64673 -0.64444 0.25958 -0.24841 0.08126 R7 D43 A35 D46 A34 1 -0.07480 0.06627 0.05793 0.05776 0.03907 RFO step: Lambda0=7.473230368D-12 Lambda=-1.09846552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058458 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R2 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R3 2.05605 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85689 0.00000 0.00000 0.00001 0.00001 2.85689 R5 2.05726 0.00000 0.00000 -0.00001 -0.00001 2.05726 R6 2.90072 -0.00001 0.00000 0.00000 0.00000 2.90072 R7 2.74141 0.00000 0.00000 0.00001 0.00001 2.74142 R8 2.06785 0.00000 0.00000 0.00000 0.00000 2.06784 R9 2.87529 -0.00001 0.00000 -0.00002 -0.00002 2.87527 R10 2.73226 0.00000 0.00000 0.00001 0.00001 2.73227 R11 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R12 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R13 2.88317 -0.00001 0.00000 0.00001 0.00001 2.88318 R14 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 R15 2.05863 0.00000 0.00000 0.00000 0.00000 2.05862 R16 2.05784 0.00001 0.00000 0.00001 0.00001 2.05785 R17 2.56560 -0.00001 0.00000 -0.00006 -0.00006 2.56555 R18 2.21346 0.00000 0.00000 0.00004 0.00004 2.21349 R19 2.26600 0.00000 0.00000 0.00001 0.00001 2.26601 R20 2.56040 -0.00001 0.00000 -0.00005 -0.00005 2.56035 A1 1.89019 0.00000 0.00000 0.00001 0.00001 1.89020 A2 1.89699 0.00000 0.00000 -0.00002 -0.00002 1.89697 A3 1.95326 0.00000 0.00000 0.00004 0.00004 1.95330 A4 1.89126 0.00000 0.00000 -0.00001 -0.00001 1.89125 A5 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A6 1.91701 0.00000 0.00000 -0.00002 -0.00002 1.91698 A7 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A8 2.01948 0.00001 0.00000 0.00009 0.00009 2.01957 A9 1.90431 0.00000 0.00000 0.00003 0.00003 1.90434 A10 1.90684 0.00000 0.00000 -0.00001 -0.00001 1.90683 A11 1.84821 0.00001 0.00000 0.00000 0.00000 1.84821 A12 1.86567 -0.00001 0.00000 -0.00012 -0.00012 1.86554 A13 1.90029 0.00001 0.00000 0.00007 0.00007 1.90036 A14 2.04581 -0.00002 0.00000 -0.00008 -0.00008 2.04573 A15 1.89162 0.00000 0.00000 -0.00010 -0.00010 1.89152 A16 1.90637 0.00001 0.00000 0.00009 0.00009 1.90646 A17 1.88578 0.00000 0.00000 0.00003 0.00003 1.88581 A18 1.82741 0.00000 0.00000 0.00000 0.00000 1.82741 A19 1.87855 0.00001 0.00000 -0.00001 -0.00001 1.87854 A20 1.86787 0.00002 0.00000 0.00009 0.00009 1.86796 A21 2.02021 -0.00005 0.00000 -0.00016 -0.00016 2.02005 A22 1.85172 -0.00001 0.00000 0.00000 0.00000 1.85172 A23 1.92940 0.00001 0.00000 0.00004 0.00004 1.92944 A24 1.90788 0.00001 0.00000 0.00006 0.00006 1.90794 A25 1.93686 0.00000 0.00000 -0.00006 -0.00006 1.93680 A26 1.91712 0.00000 0.00000 0.00008 0.00008 1.91721 A27 1.96054 -0.00002 0.00000 -0.00012 -0.00012 1.96042 A28 1.88944 0.00000 0.00000 0.00002 0.00002 1.88946 A29 1.87276 0.00000 0.00000 -0.00011 -0.00011 1.87265 A30 1.88478 0.00002 0.00000 0.00019 0.00019 1.88497 A31 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A32 1.77403 0.00000 0.00000 -0.00002 -0.00002 1.77401 A33 2.81342 0.00000 0.00000 -0.00022 -0.00022 2.81320 A34 1.95386 0.00000 0.00000 -0.00004 -0.00004 1.95382 A35 1.80815 -0.00001 0.00000 -0.00006 -0.00006 1.80809 D1 3.01733 0.00000 0.00000 0.00008 0.00008 3.01741 D2 -1.10205 0.00000 0.00000 0.00014 0.00014 -1.10192 D3 1.00177 -0.00001 0.00000 0.00006 0.00006 1.00183 D4 -1.16787 0.00000 0.00000 0.00012 0.00012 -1.16775 D5 0.99592 0.00001 0.00000 0.00017 0.00017 0.99610 D6 3.09975 0.00000 0.00000 0.00010 0.00010 3.09985 D7 0.90868 0.00000 0.00000 0.00010 0.00010 0.90877 D8 3.07247 0.00001 0.00000 0.00015 0.00015 3.07263 D9 -1.10688 0.00000 0.00000 0.00008 0.00008 -1.10681 D10 -1.53883 0.00000 0.00000 0.00005 0.00005 -1.53878 D11 0.63511 0.00000 0.00000 0.00017 0.00017 0.63528 D12 2.69708 0.00000 0.00000 0.00003 0.00003 2.69711 D13 0.62730 0.00000 0.00000 0.00011 0.00011 0.62741 D14 2.80124 0.00001 0.00000 0.00022 0.00022 2.80146 D15 -1.41998 0.00000 0.00000 0.00009 0.00009 -1.41989 D16 2.61975 0.00000 0.00000 0.00004 0.00004 2.61979 D17 -1.48950 0.00001 0.00000 0.00016 0.00016 -1.48934 D18 0.57246 0.00000 0.00000 0.00002 0.00002 0.57249 D19 2.41385 0.00000 0.00000 -0.00029 -0.00029 2.41356 D20 0.35812 0.00000 0.00000 -0.00031 -0.00031 0.35781 D21 -1.67364 0.00000 0.00000 -0.00024 -0.00024 -1.67389 D22 -1.08611 0.00000 0.00000 -0.00007 -0.00007 -1.08618 D23 -3.07011 -0.00001 0.00000 -0.00010 -0.00010 -3.07021 D24 1.08170 -0.00001 0.00000 -0.00014 -0.00014 1.08156 D25 1.08477 0.00000 0.00000 0.00004 0.00004 1.08481 D26 -0.89923 0.00000 0.00000 0.00001 0.00001 -0.89923 D27 -3.03060 0.00000 0.00000 -0.00003 -0.00003 -3.03064 D28 3.10086 0.00001 0.00000 0.00011 0.00011 3.10098 D29 1.11686 0.00000 0.00000 0.00008 0.00008 1.11694 D30 -1.01451 0.00000 0.00000 0.00004 0.00004 -1.01447 D31 0.95576 0.00001 0.00000 0.00007 0.00007 0.95584 D32 -1.10080 0.00000 0.00000 0.00003 0.00003 -1.10077 D33 -3.13118 -0.00002 0.00000 -0.00008 -0.00008 -3.13126 D34 1.05012 0.00000 0.00000 0.00155 0.00155 1.05167 D35 3.13877 0.00001 0.00000 0.00160 0.00160 3.14037 D36 -1.04632 0.00001 0.00000 0.00181 0.00181 -1.04451 D37 -3.09190 -0.00001 0.00000 0.00146 0.00146 -3.09045 D38 -1.00325 0.00000 0.00000 0.00150 0.00150 -1.00175 D39 1.09484 0.00001 0.00000 0.00171 0.00171 1.09655 D40 -1.05983 0.00000 0.00000 0.00151 0.00151 -1.05832 D41 1.02882 0.00000 0.00000 0.00155 0.00155 1.03037 D42 3.12691 0.00001 0.00000 0.00176 0.00176 3.12868 D43 0.97543 0.00000 0.00000 0.00050 0.00050 0.97593 D44 0.03006 0.00000 0.00000 -0.00227 -0.00227 0.02779 D45 0.29112 0.00000 0.00000 0.00233 0.00233 0.29345 D46 -1.31623 -0.00001 0.00000 -0.00056 -0.00057 -1.31679 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003809 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-5.491943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618790 2.151735 -0.529327 2 1 0 1.422669 2.104807 0.202090 3 1 0 1.063030 2.241344 -1.521048 4 1 0 0.024957 3.043100 -0.337979 5 6 0 -0.264397 0.925871 -0.476543 6 1 0 -1.123025 1.067933 -1.130565 7 6 0 0.420474 -0.403739 -0.821945 8 1 0 0.362789 -0.561393 -1.903247 9 6 0 1.860665 -0.583765 -0.365338 10 1 0 2.462904 0.178601 -0.862629 11 1 0 2.202702 -1.542956 -0.757582 12 6 0 2.087259 -0.545567 1.142969 13 1 0 1.529739 -1.336082 1.640550 14 1 0 3.145374 -0.684507 1.361662 15 1 0 1.773569 0.399122 1.584575 16 8 0 -0.803945 0.786534 0.862857 17 8 0 -2.112105 0.429318 0.797490 18 1 0 -2.059026 -0.544887 0.149322 19 8 0 -0.306262 -1.472619 -0.173995 20 8 0 -1.622493 -1.457181 -0.494918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087840 0.000000 3 H 1.090362 1.765556 0.000000 4 H 1.088018 1.767956 1.766369 0.000000 5 C 1.511803 2.167170 2.140916 2.141397 0.000000 6 H 2.137764 3.054773 2.511614 2.418127 1.088654 7 C 2.579806 2.888917 2.810353 3.503049 1.534997 8 H 3.051926 3.558709 2.914060 3.944180 2.154252 9 C 3.008672 2.782487 3.154859 4.065061 2.609073 10 H 2.721232 2.434335 2.578386 3.797920 2.854058 11 H 4.026365 3.851700 4.025252 5.094168 3.501524 12 C 3.496915 2.889881 3.989098 4.396001 3.212201 13 H 4.207501 3.730999 4.797030 5.035492 3.580145 14 H 4.243081 3.477441 4.605082 5.149839 4.195100 15 H 2.978884 2.223456 3.680155 3.707355 2.946011 16 O 2.413737 2.670631 3.359326 2.687225 1.450696 17 O 3.490695 3.956816 4.329034 3.562047 2.298640 18 H 3.860444 4.375598 4.505602 4.177810 2.403233 19 O 3.757383 3.991068 4.181272 4.530819 2.417860 20 O 4.248389 4.737784 4.684449 4.794920 2.742937 6 7 8 9 10 6 H 0.000000 7 C 2.154867 0.000000 8 H 2.336533 1.094256 0.000000 9 C 3.495152 1.521529 2.146928 0.000000 10 H 3.704267 2.124216 2.457836 1.091418 0.000000 11 H 4.244564 2.116199 2.379347 1.091279 1.744275 12 C 4.251854 2.580538 3.500497 1.525711 2.165168 13 H 4.527198 2.857204 3.810566 2.167735 3.070988 14 H 5.244185 3.503149 4.291570 2.154798 2.481571 15 H 4.026109 2.875203 3.883013 2.185363 2.551984 16 O 2.038315 2.398856 3.290821 3.238260 3.744221 17 O 2.259093 3.119376 3.794810 4.261620 4.873352 18 H 2.261724 2.666684 3.174665 3.953525 4.689918 19 O 2.834878 1.445853 2.065981 2.349946 3.296821 20 O 2.651362 2.321724 2.593679 3.593332 4.416046 11 12 13 14 15 11 H 0.000000 12 C 2.149467 0.000000 13 H 2.499343 1.087810 0.000000 14 H 2.473209 1.089376 1.764258 0.000000 15 H 3.072705 1.088969 1.753146 1.762325 0.000000 16 O 4.134280 3.195625 3.249059 4.243806 2.704542 17 O 4.992562 4.324860 4.134055 5.403701 3.964704 18 H 4.470005 4.263686 3.965978 5.345563 4.199987 19 O 2.576902 2.884920 2.584978 3.859165 3.304797 20 O 3.835162 4.156438 3.809390 5.174599 4.393563 16 17 18 19 20 16 O 0.000000 17 O 1.357629 0.000000 18 H 1.963935 1.171330 0.000000 19 O 2.535058 2.796822 2.009329 0.000000 20 O 2.747331 2.338572 1.199120 1.354878 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 0.667976 2.134248 -0.539301 2 1 0 1.467153 2.072044 0.196118 3 1 0 1.118753 2.207381 -1.529422 4 1 0 0.095080 3.040824 -0.355741 5 6 0 -0.244922 0.930470 -0.483759 6 1 0 -1.096875 1.089549 -1.142575 7 6 0 0.409051 -0.417304 -0.818481 8 1 0 0.352464 -0.579707 -1.899138 9 6 0 1.842365 -0.629560 -0.354143 10 1 0 2.465171 0.115125 -0.852890 11 1 0 2.162807 -1.598989 -0.739389 12 6 0 2.062974 -0.588222 1.154968 13 1 0 1.484188 -1.362131 1.654371 14 1 0 3.116404 -0.751509 1.379382 15 1 0 1.770295 0.366306 1.589789 16 8 0 -0.793762 0.811926 0.853866 17 8 0 -2.109892 0.486148 0.784394 18 1 0 -2.077524 -0.492754 0.141964 19 8 0 -0.346334 -1.464529 -0.167939 20 8 0 -1.660334 -1.419037 -0.495093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752745 1.5092420 1.1378578 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 527.8688427061 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 = 527.8559485168 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts09.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000019 0.000059 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.829707341 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002868 0.000000106 0.000000425 2 1 -0.000003277 0.000000533 0.000002160 3 1 -0.000001357 0.000001189 0.000001282 4 1 -0.000005164 -0.000000892 -0.000000360 5 6 -0.000000356 -0.000001593 -0.000002996 6 1 -0.000000104 -0.000002946 -0.000002379 7 6 0.000004321 0.000001252 0.000000161 8 1 0.000004122 -0.000000270 -0.000000242 9 6 0.000002092 0.000003393 0.000002166 10 1 0.000000613 0.000005306 0.000003148 11 1 0.000005469 0.000003792 0.000001935 12 6 0.000000899 0.000003233 0.000003183 13 1 -0.000000169 0.000002158 0.000001538 14 1 -0.000000475 0.000003775 0.000004018 15 1 -0.000004840 0.000002527 0.000001377 16 8 0.000003960 0.000002100 -0.000000171 17 8 -0.000010074 -0.000008607 -0.000001901 18 1 0.000001375 -0.000000797 -0.000006623 19 8 0.000007958 -0.000005825 -0.000002991 20 8 -0.000002127 -0.000008435 -0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010074 RMS 0.000003557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008111 RMS 0.000001617 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 --- -0.17289 0.00098 0.00194 0.00250 0.00340 Eigenvalues --- 0.00847 0.02008 0.03163 0.03323 0.03628 Eigenvalues --- 0.03818 0.03997 0.04325 0.04463 0.04536 Eigenvalues --- 0.04566 0.05112 0.05696 0.07104 0.07434 Eigenvalues --- 0.07742 0.08690 0.10029 0.11407 0.12099 Eigenvalues --- 0.12215 0.13066 0.14597 0.14774 0.15936 Eigenvalues --- 0.16709 0.17327 0.20635 0.21252 0.22246 Eigenvalues --- 0.23440 0.23784 0.24882 0.25958 0.28171 Eigenvalues --- 0.28385 0.29878 0.31671 0.32301 0.32509 Eigenvalues --- 0.32913 0.33072 0.33234 0.33350 0.33467 Eigenvalues --- 0.33859 0.34021 0.34267 0.41425 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.64672 -0.64442 0.25954 -0.24844 0.08124 R7 D43 A35 D46 A34 1 -0.07479 0.06652 0.05793 0.05762 0.03904 RFO step: Lambda0=3.116544522D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006355 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R2 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R3 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85689 0.00000 0.00000 0.00000 0.00000 2.85690 R5 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R6 2.90072 0.00000 0.00000 0.00000 0.00000 2.90072 R7 2.74142 0.00000 0.00000 0.00000 0.00000 2.74142 R8 2.06784 0.00000 0.00000 0.00000 0.00000 2.06785 R9 2.87527 0.00000 0.00000 0.00000 0.00000 2.87528 R10 2.73227 0.00000 0.00000 0.00000 0.00000 2.73227 R11 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R12 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R13 2.88318 0.00000 0.00000 0.00000 0.00000 2.88318 R14 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R15 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R16 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R17 2.56555 0.00001 0.00000 0.00002 0.00002 2.56556 R18 2.21349 0.00000 0.00000 0.00000 0.00000 2.21349 R19 2.26601 0.00000 0.00000 -0.00001 -0.00001 2.26600 R20 2.56035 0.00001 0.00000 0.00002 0.00002 2.56036 A1 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A2 1.89697 0.00000 0.00000 0.00001 0.00001 1.89698 A3 1.95330 0.00000 0.00000 -0.00002 -0.00002 1.95328 A4 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A5 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A6 1.91698 0.00000 0.00000 0.00001 0.00001 1.91699 A7 1.91131 0.00000 0.00000 0.00001 0.00001 1.91132 A8 2.01957 0.00000 0.00000 -0.00004 -0.00004 2.01953 A9 1.90434 0.00000 0.00000 -0.00002 -0.00002 1.90432 A10 1.90683 0.00000 0.00000 0.00002 0.00002 1.90685 A11 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 A12 1.86554 0.00000 0.00000 0.00003 0.00003 1.86558 A13 1.90036 0.00000 0.00000 -0.00001 -0.00001 1.90035 A14 2.04573 0.00000 0.00000 -0.00004 -0.00004 2.04570 A15 1.89152 0.00000 0.00000 0.00004 0.00004 1.89157 A16 1.90646 0.00000 0.00000 0.00000 0.00000 1.90646 A17 1.88581 0.00000 0.00000 -0.00001 -0.00001 1.88581 A18 1.82741 0.00000 0.00000 0.00001 0.00001 1.82742 A19 1.87854 0.00000 0.00000 -0.00001 -0.00001 1.87853 A20 1.86796 0.00000 0.00000 0.00002 0.00002 1.86797 A21 2.02005 0.00000 0.00000 -0.00001 -0.00001 2.02004 A22 1.85172 0.00000 0.00000 0.00000 0.00000 1.85172 A23 1.92944 0.00000 0.00000 0.00000 0.00000 1.92943 A24 1.90794 0.00000 0.00000 0.00001 0.00001 1.90795 A25 1.93680 0.00000 0.00000 0.00000 0.00000 1.93680 A26 1.91721 0.00000 0.00000 0.00000 0.00000 1.91721 A27 1.96042 0.00000 0.00000 -0.00001 -0.00001 1.96040 A28 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A29 1.87265 0.00000 0.00000 -0.00001 -0.00001 1.87264 A30 1.88497 0.00000 0.00000 0.00002 0.00002 1.88498 A31 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A32 1.77401 0.00000 0.00000 0.00000 0.00000 1.77401 A33 2.81320 0.00000 0.00000 0.00008 0.00008 2.81329 A34 1.95382 0.00000 0.00000 0.00002 0.00002 1.95384 A35 1.80809 0.00000 0.00000 0.00003 0.00003 1.80812 D1 3.01741 0.00000 0.00000 0.00000 0.00000 3.01741 D2 -1.10192 0.00000 0.00000 0.00000 0.00000 -1.10192 D3 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D4 -1.16775 0.00000 0.00000 -0.00002 -0.00002 -1.16777 D5 0.99610 0.00000 0.00000 -0.00002 -0.00002 0.99608 D6 3.09985 0.00000 0.00000 -0.00002 -0.00002 3.09983 D7 0.90877 0.00000 0.00000 -0.00001 -0.00001 0.90877 D8 3.07263 0.00000 0.00000 0.00000 0.00000 3.07262 D9 -1.10681 0.00000 0.00000 -0.00001 -0.00001 -1.10681 D10 -1.53878 0.00000 0.00000 0.00004 0.00004 -1.53874 D11 0.63528 0.00000 0.00000 0.00001 0.00001 0.63529 D12 2.69711 0.00000 0.00000 0.00003 0.00003 2.69714 D13 0.62741 0.00000 0.00000 0.00004 0.00004 0.62744 D14 2.80146 0.00000 0.00000 0.00001 0.00001 2.80147 D15 -1.41989 0.00000 0.00000 0.00003 0.00003 -1.41987 D16 2.61979 0.00000 0.00000 0.00007 0.00007 2.61985 D17 -1.48934 0.00000 0.00000 0.00004 0.00004 -1.48931 D18 0.57249 0.00000 0.00000 0.00005 0.00005 0.57254 D19 2.41356 0.00000 0.00000 0.00010 0.00010 2.41366 D20 0.35781 0.00000 0.00000 0.00010 0.00010 0.35791 D21 -1.67389 0.00000 0.00000 0.00006 0.00006 -1.67383 D22 -1.08618 0.00000 0.00000 0.00005 0.00005 -1.08613 D23 -3.07021 0.00000 0.00000 0.00005 0.00005 -3.07016 D24 1.08156 0.00000 0.00000 0.00003 0.00003 1.08159 D25 1.08481 0.00000 0.00000 0.00001 0.00001 1.08482 D26 -0.89923 0.00000 0.00000 0.00001 0.00001 -0.89922 D27 -3.03064 0.00000 0.00000 -0.00001 -0.00001 -3.03064 D28 3.10098 0.00000 0.00000 0.00001 0.00001 3.10099 D29 1.11694 0.00000 0.00000 0.00001 0.00001 1.11695 D30 -1.01447 0.00000 0.00000 -0.00001 -0.00001 -1.01448 D31 0.95584 0.00000 0.00000 -0.00009 -0.00009 0.95574 D32 -1.10077 0.00000 0.00000 -0.00010 -0.00010 -1.10087 D33 -3.13126 0.00000 0.00000 -0.00011 -0.00011 -3.13137 D34 1.05167 0.00000 0.00000 0.00003 0.00003 1.05170 D35 3.14037 0.00000 0.00000 0.00003 0.00003 3.14040 D36 -1.04451 0.00000 0.00000 0.00005 0.00005 -1.04446 D37 -3.09045 0.00000 0.00000 0.00000 0.00000 -3.09044 D38 -1.00175 0.00000 0.00000 0.00001 0.00001 -1.00174 D39 1.09655 0.00000 0.00000 0.00002 0.00002 1.09658 D40 -1.05832 0.00000 0.00000 0.00001 0.00001 -1.05832 D41 1.03037 0.00000 0.00000 0.00001 0.00001 1.03039 D42 3.12868 0.00000 0.00000 0.00003 0.00003 3.12870 D43 0.97593 0.00000 0.00000 -0.00019 -0.00019 0.97574 D44 0.02779 0.00000 0.00000 0.00076 0.00076 0.02855 D45 0.29345 0.00000 0.00000 -0.00075 -0.00075 0.29270 D46 -1.31679 0.00000 0.00000 0.00021 0.00021 -1.31658 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.751486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0887 -DE/DX = 0.0 ! ! R6 R(5,7) 1.535 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4507 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5215 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4459 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5257 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3576 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1713 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1991 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3549 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6883 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.916 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3607 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6583 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.835 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.5099 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.7127 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.1107 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2535 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.8945 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.8879 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8826 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.2118 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.3762 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.2321 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.0491 -DE/DX = 0.0 ! ! A18 A(9,7,19) 104.7029 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6327 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.026 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.7401 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.0956 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5486 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3169 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9704 -DE/DX = 0.0 ! ! A26 A(9,12,14) 109.8478 -DE/DX = 0.0 ! ! A27 A(9,12,15) 112.3237 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2581 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.295 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0007 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.8275 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6432 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.1846 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.9455 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.5958 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.8851 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -63.1353 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 57.4008 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.9074 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.0723 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 177.6084 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 52.069 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.0486 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -63.4153 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -88.1655 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 36.3988 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 154.5331 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 35.9477 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 160.5119 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -81.3538 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 150.1027 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -85.3331 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 32.8012 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 138.2868 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 20.5011 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -95.9067 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -62.2336 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -175.9103 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 61.9689 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 62.1548 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -51.5219 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -173.6427 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 177.6729 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 63.9962 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -58.1246 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 54.7654 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -63.0692 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -179.4081 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.2564 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 179.93 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -59.8462 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.0696 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -57.396 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 62.8279 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6375 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.0361 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 179.2599 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 55.9166 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 1.5922 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 16.8136 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -75.4467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618790 2.151735 -0.529327 2 1 0 1.422669 2.104807 0.202090 3 1 0 1.063030 2.241344 -1.521048 4 1 0 0.024957 3.043100 -0.337979 5 6 0 -0.264397 0.925871 -0.476543 6 1 0 -1.123025 1.067933 -1.130565 7 6 0 0.420474 -0.403739 -0.821945 8 1 0 0.362789 -0.561393 -1.903247 9 6 0 1.860665 -0.583765 -0.365338 10 1 0 2.462904 0.178601 -0.862629 11 1 0 2.202702 -1.542956 -0.757582 12 6 0 2.087259 -0.545567 1.142969 13 1 0 1.529739 -1.336082 1.640550 14 1 0 3.145374 -0.684507 1.361662 15 1 0 1.773569 0.399122 1.584575 16 8 0 -0.803945 0.786534 0.862857 17 8 0 -2.112105 0.429318 0.797490 18 1 0 -2.059026 -0.544887 0.149322 19 8 0 -0.306262 -1.472619 -0.173995 20 8 0 -1.622493 -1.457181 -0.494918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087840 0.000000 3 H 1.090362 1.765556 0.000000 4 H 1.088018 1.767956 1.766369 0.000000 5 C 1.511803 2.167170 2.140916 2.141397 0.000000 6 H 2.137764 3.054773 2.511614 2.418127 1.088654 7 C 2.579806 2.888917 2.810353 3.503049 1.534997 8 H 3.051926 3.558709 2.914060 3.944180 2.154252 9 C 3.008672 2.782487 3.154859 4.065061 2.609073 10 H 2.721232 2.434335 2.578386 3.797920 2.854058 11 H 4.026365 3.851700 4.025252 5.094168 3.501524 12 C 3.496915 2.889881 3.989098 4.396001 3.212201 13 H 4.207501 3.730999 4.797030 5.035492 3.580145 14 H 4.243081 3.477441 4.605082 5.149839 4.195100 15 H 2.978884 2.223456 3.680155 3.707355 2.946011 16 O 2.413737 2.670631 3.359326 2.687225 1.450696 17 O 3.490695 3.956816 4.329034 3.562047 2.298640 18 H 3.860444 4.375598 4.505602 4.177810 2.403233 19 O 3.757383 3.991068 4.181272 4.530819 2.417860 20 O 4.248389 4.737784 4.684449 4.794920 2.742937 6 7 8 9 10 6 H 0.000000 7 C 2.154867 0.000000 8 H 2.336533 1.094256 0.000000 9 C 3.495152 1.521529 2.146928 0.000000 10 H 3.704267 2.124216 2.457836 1.091418 0.000000 11 H 4.244564 2.116199 2.379347 1.091279 1.744275 12 C 4.251854 2.580538 3.500497 1.525711 2.165168 13 H 4.527198 2.857204 3.810566 2.167735 3.070988 14 H 5.244185 3.503149 4.291570 2.154798 2.481571 15 H 4.026109 2.875203 3.883013 2.185363 2.551984 16 O 2.038315 2.398856 3.290821 3.238260 3.744221 17 O 2.259093 3.119376 3.794810 4.261620 4.873352 18 H 2.261724 2.666684 3.174665 3.953525 4.689918 19 O 2.834878 1.445853 2.065981 2.349946 3.296821 20 O 2.651362 2.321724 2.593679 3.593332 4.416046 11 12 13 14 15 11 H 0.000000 12 C 2.149467 0.000000 13 H 2.499343 1.087810 0.000000 14 H 2.473209 1.089376 1.764258 0.000000 15 H 3.072705 1.088969 1.753146 1.762325 0.000000 16 O 4.134280 3.195625 3.249059 4.243806 2.704542 17 O 4.992562 4.324860 4.134055 5.403701 3.964704 18 H 4.470005 4.263686 3.965978 5.345563 4.199987 19 O 2.576902 2.884920 2.584978 3.859165 3.304797 20 O 3.835162 4.156438 3.809390 5.174599 4.393563 16 17 18 19 20 16 O 0.000000 17 O 1.357629 0.000000 18 H 1.963935 1.171330 0.000000 19 O 2.535058 2.796822 2.009329 0.000000 20 O 2.747331 2.338572 1.199120 1.354878 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 0.667976 2.134248 -0.539301 2 1 0 1.467153 2.072044 0.196118 3 1 0 1.118753 2.207381 -1.529422 4 1 0 0.095080 3.040824 -0.355741 5 6 0 -0.244922 0.930470 -0.483759 6 1 0 -1.096875 1.089549 -1.142575 7 6 0 0.409051 -0.417304 -0.818481 8 1 0 0.352464 -0.579707 -1.899138 9 6 0 1.842365 -0.629560 -0.354143 10 1 0 2.465171 0.115125 -0.852890 11 1 0 2.162807 -1.598989 -0.739389 12 6 0 2.062974 -0.588222 1.154968 13 1 0 1.484188 -1.362131 1.654371 14 1 0 3.116404 -0.751509 1.379382 15 1 0 1.770295 0.366306 1.589789 16 8 0 -0.793762 0.811926 0.853866 17 8 0 -2.109892 0.486148 0.784394 18 1 0 -2.077524 -0.492754 0.141964 19 8 0 -0.346334 -1.464529 -0.167939 20 8 0 -1.660334 -1.419037 -0.495093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752745 1.5092420 1.1378578 ********************************************************************** 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 -- -19.35651 -19.35282 -19.32596 -19.32065 -10.36568 Alpha occ. eigenvalues -- -10.36390 -10.30390 -10.30277 -10.28073 -1.29665 Alpha occ. eigenvalues -- -1.26487 -1.03801 -0.97867 -0.90304 -0.86248 Alpha occ. eigenvalues -- -0.80244 -0.74480 -0.68197 -0.67652 -0.62867 Alpha occ. eigenvalues -- -0.60935 -0.58392 -0.56371 -0.54550 -0.53275 Alpha occ. eigenvalues -- -0.52887 -0.51038 -0.50296 -0.49255 -0.47842 Alpha occ. eigenvalues -- -0.45879 -0.44374 -0.42479 -0.40381 -0.38117 Alpha occ. eigenvalues -- -0.37009 -0.35471 Alpha virt. eigenvalues -- 0.02455 0.03454 0.03584 0.04360 0.05383 Alpha virt. eigenvalues -- 0.05609 0.05776 0.06213 0.07110 0.07661 Alpha virt. eigenvalues -- 0.08016 0.10044 0.10297 0.11102 0.11134 Alpha virt. eigenvalues -- 0.11509 0.11803 0.12016 0.12491 0.12909 Alpha virt. eigenvalues -- 0.13346 0.13829 0.14176 0.14616 0.15478 Alpha virt. eigenvalues -- 0.15510 0.15752 0.16468 0.17143 0.17989 Alpha virt. eigenvalues -- 0.18445 0.18768 0.19139 0.19657 0.20572 Alpha virt. eigenvalues -- 0.20875 0.21804 0.22229 0.22936 0.23501 Alpha virt. eigenvalues -- 0.23612 0.24292 0.24634 0.24914 0.25167 Alpha virt. eigenvalues -- 0.26167 0.26719 0.27215 0.27611 0.28523 Alpha virt. eigenvalues -- 0.28701 0.29207 0.29642 0.30117 0.31049 Alpha virt. eigenvalues -- 0.31376 0.31644 0.32621 0.33244 0.33587 Alpha virt. eigenvalues -- 0.34217 0.34626 0.35140 0.35421 0.35602 Alpha virt. eigenvalues -- 0.36522 0.36718 0.37269 0.37661 0.38224 Alpha virt. eigenvalues -- 0.38571 0.38674 0.39350 0.40181 0.40551 Alpha virt. eigenvalues -- 0.40993 0.41249 0.41715 0.42452 0.43017 Alpha virt. eigenvalues -- 0.43321 0.43586 0.44573 0.45054 0.45369 Alpha virt. eigenvalues -- 0.45897 0.46416 0.47224 0.48426 0.48582 Alpha virt. eigenvalues -- 0.48890 0.49061 0.49768 0.50344 0.50966 Alpha virt. eigenvalues -- 0.51405 0.51853 0.51923 0.52697 0.53008 Alpha virt. eigenvalues -- 0.54003 0.54193 0.55258 0.55835 0.56138 Alpha virt. eigenvalues -- 0.56629 0.57186 0.58251 0.58402 0.58686 Alpha virt. eigenvalues -- 0.60012 0.60226 0.60617 0.61104 0.61868 Alpha virt. eigenvalues -- 0.62422 0.62609 0.62863 0.63693 0.64166 Alpha virt. eigenvalues -- 0.65686 0.66183 0.66943 0.67379 0.68492 Alpha virt. eigenvalues -- 0.69654 0.70284 0.71967 0.73411 0.73817 Alpha virt. eigenvalues -- 0.74359 0.75794 0.76371 0.76802 0.77044 Alpha virt. eigenvalues -- 0.78342 0.78614 0.79055 0.79577 0.79838 Alpha virt. eigenvalues -- 0.80953 0.81815 0.82051 0.83669 0.84148 Alpha virt. eigenvalues -- 0.84208 0.85239 0.85743 0.86152 0.87006 Alpha virt. eigenvalues -- 0.87606 0.88234 0.88697 0.88968 0.89837 Alpha virt. eigenvalues -- 0.90498 0.90956 0.91926 0.92153 0.92939 Alpha virt. eigenvalues -- 0.93440 0.94254 0.94965 0.95744 0.96600 Alpha virt. eigenvalues -- 0.97077 0.97498 0.98402 0.98689 1.00095 Alpha virt. eigenvalues -- 1.00380 1.00974 1.01694 1.01940 1.03044 Alpha virt. eigenvalues -- 1.03911 1.04121 1.05301 1.05498 1.06560 Alpha virt. eigenvalues -- 1.07054 1.08163 1.09181 1.09399 1.10373 Alpha virt. eigenvalues -- 1.10852 1.11412 1.12150 1.12672 1.13144 Alpha virt. eigenvalues -- 1.13957 1.14951 1.15142 1.15678 1.16415 Alpha virt. eigenvalues -- 1.17383 1.18405 1.18969 1.20365 1.20405 Alpha virt. eigenvalues -- 1.21273 1.21917 1.22312 1.22680 1.24194 Alpha virt. eigenvalues -- 1.24673 1.25026 1.27375 1.27522 1.28079 Alpha virt. eigenvalues -- 1.29270 1.30026 1.31033 1.31917 1.31990 Alpha virt. eigenvalues -- 1.33658 1.34236 1.35764 1.36400 1.37051 Alpha virt. eigenvalues -- 1.37583 1.38193 1.39064 1.39380 1.39782 Alpha virt. eigenvalues -- 1.40093 1.40952 1.42624 1.43499 1.44083 Alpha virt. eigenvalues -- 1.44689 1.45458 1.46113 1.47550 1.47811 Alpha virt. eigenvalues -- 1.48253 1.49737 1.50474 1.50887 1.52034 Alpha virt. eigenvalues -- 1.52409 1.53411 1.53754 1.54933 1.55884 Alpha virt. eigenvalues -- 1.56399 1.57003 1.57416 1.58011 1.58444 Alpha virt. eigenvalues -- 1.60183 1.60419 1.61117 1.61675 1.63120 Alpha virt. eigenvalues -- 1.63509 1.64070 1.64779 1.65122 1.66328 Alpha virt. eigenvalues -- 1.67076 1.67904 1.68520 1.69047 1.70303 Alpha virt. eigenvalues -- 1.70566 1.72015 1.72355 1.73354 1.74282 Alpha virt. eigenvalues -- 1.75178 1.75780 1.76041 1.76827 1.78304 Alpha virt. eigenvalues -- 1.78847 1.79890 1.80714 1.81782 1.83193 Alpha virt. eigenvalues -- 1.83901 1.84448 1.85985 1.86434 1.88131 Alpha virt. eigenvalues -- 1.88493 1.89183 1.90290 1.91427 1.92248 Alpha virt. eigenvalues -- 1.93017 1.93744 1.96038 1.96161 1.96764 Alpha virt. eigenvalues -- 1.98963 1.99824 2.00925 2.01405 2.02977 Alpha virt. eigenvalues -- 2.03560 2.03935 2.05506 2.06259 2.06513 Alpha virt. eigenvalues -- 2.07936 2.10523 2.12094 2.12389 2.14179 Alpha virt. eigenvalues -- 2.14279 2.15335 2.16823 2.17461 2.18759 Alpha virt. eigenvalues -- 2.21009 2.21426 2.21932 2.23307 2.23689 Alpha virt. eigenvalues -- 2.24349 2.24504 2.25569 2.27413 2.28271 Alpha virt. eigenvalues -- 2.29989 2.30546 2.31351 2.32596 2.34795 Alpha virt. eigenvalues -- 2.35657 2.37514 2.37719 2.38716 2.38918 Alpha virt. eigenvalues -- 2.39729 2.41882 2.43472 2.43898 2.46082 Alpha virt. eigenvalues -- 2.46877 2.48644 2.50175 2.51653 2.52898 Alpha virt. eigenvalues -- 2.55483 2.56068 2.57838 2.58958 2.61373 Alpha virt. eigenvalues -- 2.63447 2.63829 2.66687 2.68854 2.69737 Alpha virt. eigenvalues -- 2.70511 2.72563 2.72741 2.75205 2.79083 Alpha virt. eigenvalues -- 2.79700 2.82262 2.84341 2.84787 2.88441 Alpha virt. eigenvalues -- 2.89332 2.92140 2.93304 2.94927 2.95742 Alpha virt. eigenvalues -- 2.98810 3.00156 3.01616 3.03609 3.06097 Alpha virt. eigenvalues -- 3.08449 3.09388 3.11523 3.13670 3.14861 Alpha virt. eigenvalues -- 3.17504 3.18901 3.21293 3.22735 3.24441 Alpha virt. eigenvalues -- 3.25265 3.25867 3.27396 3.29111 3.30959 Alpha virt. eigenvalues -- 3.32033 3.32622 3.35735 3.37218 3.38182 Alpha virt. eigenvalues -- 3.39927 3.40327 3.41920 3.44844 3.45854 Alpha virt. eigenvalues -- 3.46515 3.47510 3.49423 3.50951 3.51424 Alpha virt. eigenvalues -- 3.51848 3.53369 3.55172 3.55968 3.56378 Alpha virt. eigenvalues -- 3.57652 3.60012 3.61323 3.62247 3.64300 Alpha virt. eigenvalues -- 3.64453 3.65712 3.66428 3.68731 3.70901 Alpha virt. eigenvalues -- 3.71969 3.72195 3.72929 3.74310 3.75357 Alpha virt. eigenvalues -- 3.75930 3.76726 3.79419 3.79743 3.81005 Alpha virt. eigenvalues -- 3.83064 3.84190 3.85825 3.86532 3.89095 Alpha virt. eigenvalues -- 3.91127 3.91485 3.91937 3.94961 3.95841 Alpha virt. eigenvalues -- 3.96966 3.98786 4.00011 4.01113 4.02658 Alpha virt. eigenvalues -- 4.03877 4.04530 4.06054 4.06413 4.07053 Alpha virt. eigenvalues -- 4.08736 4.09349 4.10025 4.12192 4.13441 Alpha virt. eigenvalues -- 4.14115 4.15119 4.15751 4.17257 4.19374 Alpha virt. eigenvalues -- 4.21954 4.23555 4.24852 4.25314 4.27421 Alpha virt. eigenvalues -- 4.28196 4.29116 4.30863 4.34804 4.35624 Alpha virt. eigenvalues -- 4.36363 4.38124 4.38471 4.42943 4.44701 Alpha virt. eigenvalues -- 4.45600 4.46215 4.47297 4.50005 4.51407 Alpha virt. eigenvalues -- 4.52977 4.54263 4.56772 4.58048 4.58174 Alpha virt. eigenvalues -- 4.61400 4.62388 4.63480 4.65175 4.65706 Alpha virt. eigenvalues -- 4.67143 4.67898 4.69014 4.70491 4.71917 Alpha virt. eigenvalues -- 4.72993 4.75904 4.78246 4.79298 4.80829 Alpha virt. eigenvalues -- 4.82961 4.85761 4.87595 4.89074 4.91299 Alpha virt. eigenvalues -- 4.92260 4.94975 4.96264 4.97429 4.99015 Alpha virt. eigenvalues -- 5.00896 5.02005 5.02615 5.04200 5.05920 Alpha virt. eigenvalues -- 5.06566 5.07790 5.09025 5.11538 5.12437 Alpha virt. eigenvalues -- 5.14405 5.16308 5.17847 5.18646 5.19007 Alpha virt. eigenvalues -- 5.22295 5.24244 5.25074 5.27746 5.30746 Alpha virt. eigenvalues -- 5.31746 5.32909 5.35332 5.38834 5.39516 Alpha virt. eigenvalues -- 5.41149 5.43247 5.45622 5.47913 5.49158 Alpha virt. eigenvalues -- 5.50841 5.54035 5.55159 5.60709 5.61566 Alpha virt. eigenvalues -- 5.63475 5.66898 5.69463 5.72412 5.74333 Alpha virt. eigenvalues -- 5.76503 5.80121 5.81879 5.88410 5.90210 Alpha virt. eigenvalues -- 5.93938 5.96165 5.97270 5.98596 6.01172 Alpha virt. eigenvalues -- 6.03906 6.06987 6.09198 6.10849 6.15818 Alpha virt. eigenvalues -- 6.20537 6.22625 6.24334 6.29300 6.33304 Alpha virt. eigenvalues -- 6.39185 6.43002 6.44182 6.47098 6.48441 Alpha virt. eigenvalues -- 6.53055 6.54432 6.55100 6.56629 6.60223 Alpha virt. eigenvalues -- 6.62098 6.62305 6.64174 6.67915 6.70323 Alpha virt. eigenvalues -- 6.73797 6.74951 6.75744 6.78592 6.85755 Alpha virt. eigenvalues -- 6.89368 6.93051 6.94954 6.98398 7.02113 Alpha virt. eigenvalues -- 7.04895 7.07109 7.08560 7.10248 7.12398 Alpha virt. eigenvalues -- 7.12893 7.16779 7.19450 7.20370 7.23506 Alpha virt. eigenvalues -- 7.28432 7.33951 7.41009 7.43280 7.48941 Alpha virt. eigenvalues -- 7.53745 7.55261 7.67445 7.79678 7.84650 Alpha virt. eigenvalues -- 7.85112 8.01583 8.08136 8.38625 8.48804 Alpha virt. eigenvalues -- 8.62345 14.10362 14.85946 15.32794 15.60634 Alpha virt. eigenvalues -- 17.28319 17.64337 18.04392 18.64986 19.00373 Beta occ. eigenvalues -- -19.35121 -19.34779 -19.31685 -19.31155 -10.36579 Beta occ. eigenvalues -- -10.36390 -10.30391 -10.30276 -10.28073 -1.28106 Beta occ. eigenvalues -- -1.24856 -1.02264 -0.95888 -0.89731 -0.85910 Beta occ. eigenvalues -- -0.79986 -0.74207 -0.67276 -0.66740 -0.62118 Beta occ. eigenvalues -- -0.59399 -0.57775 -0.54879 -0.54037 -0.52506 Beta occ. eigenvalues -- -0.51495 -0.50082 -0.48455 -0.47948 -0.47108 Beta occ. eigenvalues -- -0.45269 -0.44172 -0.42132 -0.39450 -0.36158 Beta occ. eigenvalues -- -0.33112 Beta virt. eigenvalues -- -0.09153 0.02449 0.03445 0.03575 0.04354 Beta virt. eigenvalues -- 0.05363 0.05610 0.05776 0.06172 0.07118 Beta virt. eigenvalues -- 0.07653 0.08013 0.10099 0.10428 0.11133 Beta virt. eigenvalues -- 0.11161 0.11532 0.11873 0.12210 0.12567 Beta virt. eigenvalues -- 0.12966 0.13541 0.13845 0.14288 0.14627 Beta virt. eigenvalues -- 0.15523 0.15796 0.15929 0.16535 0.17157 Beta virt. eigenvalues -- 0.18030 0.18484 0.18780 0.19265 0.19788 Beta virt. eigenvalues -- 0.20625 0.21108 0.21883 0.22352 0.23017 Beta virt. eigenvalues -- 0.23592 0.23636 0.24382 0.24666 0.24957 Beta virt. eigenvalues -- 0.25196 0.26203 0.26795 0.27253 0.27663 Beta virt. eigenvalues -- 0.28600 0.28732 0.29223 0.29715 0.30213 Beta virt. eigenvalues -- 0.31095 0.31403 0.31663 0.32683 0.33254 Beta virt. eigenvalues -- 0.33619 0.34233 0.34625 0.35285 0.35519 Beta virt. eigenvalues -- 0.35668 0.36555 0.36802 0.37310 0.37683 Beta virt. eigenvalues -- 0.38262 0.38592 0.38866 0.39847 0.40232 Beta virt. eigenvalues -- 0.40618 0.41136 0.41335 0.41814 0.42466 Beta virt. eigenvalues -- 0.43040 0.43357 0.43636 0.44633 0.45195 Beta virt. eigenvalues -- 0.45429 0.45924 0.46431 0.47337 0.48443 Beta virt. eigenvalues -- 0.48710 0.49017 0.49095 0.49802 0.50362 Beta virt. eigenvalues -- 0.51026 0.51489 0.51869 0.51964 0.52736 Beta virt. eigenvalues -- 0.53041 0.54033 0.54281 0.55325 0.55901 Beta virt. eigenvalues -- 0.56241 0.56744 0.57234 0.58309 0.58472 Beta virt. eigenvalues -- 0.58738 0.60058 0.60285 0.60654 0.61168 Beta virt. eigenvalues -- 0.61928 0.62499 0.62635 0.63005 0.63757 Beta virt. eigenvalues -- 0.64203 0.65712 0.66254 0.66986 0.67457 Beta virt. eigenvalues -- 0.68568 0.69734 0.70380 0.71985 0.73440 Beta virt. eigenvalues -- 0.73850 0.74393 0.75851 0.76410 0.76824 Beta virt. eigenvalues -- 0.77163 0.78382 0.78650 0.79109 0.79618 Beta virt. eigenvalues -- 0.79865 0.80992 0.81835 0.82088 0.83731 Beta virt. eigenvalues -- 0.84169 0.84258 0.85278 0.85840 0.86215 Beta virt. eigenvalues -- 0.87149 0.87670 0.88319 0.88783 0.89021 Beta virt. eigenvalues -- 0.89905 0.90560 0.91015 0.91957 0.92226 Beta virt. eigenvalues -- 0.92986 0.93475 0.94393 0.95057 0.95971 Beta virt. eigenvalues -- 0.96647 0.97206 0.97624 0.98466 0.98766 Beta virt. eigenvalues -- 1.00146 1.00452 1.01042 1.01744 1.01996 Beta virt. eigenvalues -- 1.03105 1.03992 1.04187 1.05381 1.05591 Beta virt. eigenvalues -- 1.06636 1.07151 1.08318 1.09331 1.09421 Beta virt. eigenvalues -- 1.10385 1.10899 1.11475 1.12275 1.12757 Beta virt. eigenvalues -- 1.13166 1.14038 1.14990 1.15158 1.15760 Beta virt. eigenvalues -- 1.16434 1.17444 1.18436 1.19012 1.20409 Beta virt. eigenvalues -- 1.20467 1.21359 1.22012 1.22351 1.22770 Beta virt. eigenvalues -- 1.24232 1.24739 1.25073 1.27445 1.27613 Beta virt. eigenvalues -- 1.28115 1.29345 1.30151 1.31101 1.31954 Beta virt. eigenvalues -- 1.32067 1.33738 1.34286 1.35943 1.36515 Beta virt. eigenvalues -- 1.37115 1.37660 1.38284 1.39132 1.39492 Beta virt. eigenvalues -- 1.39814 1.40186 1.41021 1.42715 1.43579 Beta virt. eigenvalues -- 1.44192 1.44763 1.45550 1.46214 1.47595 Beta virt. eigenvalues -- 1.47907 1.48325 1.49763 1.50559 1.50948 Beta virt. eigenvalues -- 1.52104 1.52485 1.53471 1.53885 1.55007 Beta virt. eigenvalues -- 1.55930 1.56489 1.57033 1.57457 1.58071 Beta virt. eigenvalues -- 1.58505 1.60218 1.60481 1.61186 1.61763 Beta virt. eigenvalues -- 1.63234 1.63636 1.64153 1.64826 1.65213 Beta virt. eigenvalues -- 1.66432 1.67154 1.67964 1.68587 1.69116 Beta virt. eigenvalues -- 1.70358 1.70663 1.72092 1.72500 1.73433 Beta virt. eigenvalues -- 1.74537 1.75282 1.75895 1.76253 1.77021 Beta virt. eigenvalues -- 1.78339 1.78907 1.79943 1.80841 1.81929 Beta virt. eigenvalues -- 1.83357 1.84124 1.84644 1.86204 1.86546 Beta virt. eigenvalues -- 1.88174 1.88592 1.89274 1.90402 1.91464 Beta virt. eigenvalues -- 1.92341 1.93086 1.93862 1.96157 1.96359 Beta virt. eigenvalues -- 1.96871 1.99092 1.99926 2.01024 2.01516 Beta virt. eigenvalues -- 2.03110 2.03684 2.04108 2.05599 2.06330 Beta virt. eigenvalues -- 2.06611 2.08102 2.10772 2.12207 2.12590 Beta virt. eigenvalues -- 2.14250 2.14390 2.15469 2.16991 2.17638 Beta virt. eigenvalues -- 2.18906 2.21139 2.21596 2.22132 2.23557 Beta virt. eigenvalues -- 2.23890 2.24676 2.24758 2.25679 2.27838 Beta virt. eigenvalues -- 2.28629 2.30201 2.30776 2.31583 2.32820 Beta virt. eigenvalues -- 2.35025 2.35777 2.37742 2.38054 2.38843 Beta virt. eigenvalues -- 2.39244 2.40019 2.42126 2.43661 2.44282 Beta virt. eigenvalues -- 2.46329 2.47186 2.48891 2.50550 2.51918 Beta virt. eigenvalues -- 2.53139 2.55915 2.56285 2.58134 2.59194 Beta virt. eigenvalues -- 2.61856 2.63774 2.64085 2.67172 2.69156 Beta virt. eigenvalues -- 2.70130 2.70926 2.72841 2.73060 2.75631 Beta virt. eigenvalues -- 2.79543 2.79996 2.82656 2.84736 2.85180 Beta virt. eigenvalues -- 2.88765 2.89797 2.92549 2.93629 2.95405 Beta virt. eigenvalues -- 2.96075 2.99100 3.00446 3.01984 3.03776 Beta virt. eigenvalues -- 3.06388 3.08720 3.09716 3.12018 3.13946 Beta virt. eigenvalues -- 3.15175 3.17771 3.19048 3.21400 3.23052 Beta virt. eigenvalues -- 3.24728 3.25590 3.26375 3.27607 3.29247 Beta virt. eigenvalues -- 3.31387 3.32130 3.32841 3.35901 3.37530 Beta virt. eigenvalues -- 3.38536 3.40044 3.40543 3.42045 3.44920 Beta virt. eigenvalues -- 3.46030 3.46630 3.47633 3.49494 3.50993 Beta virt. eigenvalues -- 3.51493 3.51894 3.53477 3.55292 3.56140 Beta virt. eigenvalues -- 3.56446 3.57763 3.60068 3.61381 3.62312 Beta virt. eigenvalues -- 3.64401 3.64545 3.65765 3.66492 3.68763 Beta virt. eigenvalues -- 3.70932 3.72006 3.72257 3.73073 3.74404 Beta virt. eigenvalues -- 3.75417 3.75952 3.76768 3.79478 3.79763 Beta virt. eigenvalues -- 3.81056 3.83078 3.84250 3.85900 3.86576 Beta virt. eigenvalues -- 3.89173 3.91147 3.91553 3.91976 3.94987 Beta virt. eigenvalues -- 3.95883 3.97082 3.98784 4.00011 4.01174 Beta virt. eigenvalues -- 4.02768 4.03917 4.04509 4.06044 4.06488 Beta virt. eigenvalues -- 4.07095 4.08826 4.09393 4.10082 4.12181 Beta virt. eigenvalues -- 4.13513 4.14205 4.15214 4.15864 4.17352 Beta virt. eigenvalues -- 4.19541 4.21861 4.23640 4.24932 4.25501 Beta virt. eigenvalues -- 4.27482 4.28290 4.29101 4.30966 4.34902 Beta virt. eigenvalues -- 4.35989 4.36519 4.38201 4.38922 4.43053 Beta virt. eigenvalues -- 4.44751 4.45797 4.46252 4.47443 4.50258 Beta virt. eigenvalues -- 4.51641 4.53158 4.54408 4.56874 4.58115 Beta virt. eigenvalues -- 4.58353 4.61638 4.62464 4.63566 4.65233 Beta virt. eigenvalues -- 4.66288 4.67331 4.68182 4.69214 4.70653 Beta virt. eigenvalues -- 4.72041 4.73185 4.76254 4.78465 4.79403 Beta virt. eigenvalues -- 4.81104 4.83104 4.85857 4.87674 4.89117 Beta virt. eigenvalues -- 4.91436 4.92445 4.95266 4.96325 4.97703 Beta virt. eigenvalues -- 4.99126 5.01026 5.02046 5.02753 5.04235 Beta virt. eigenvalues -- 5.06055 5.06682 5.07990 5.09058 5.11584 Beta virt. eigenvalues -- 5.12505 5.14490 5.16355 5.17930 5.18679 Beta virt. eigenvalues -- 5.19051 5.22506 5.24317 5.25298 5.27866 Beta virt. eigenvalues -- 5.30829 5.31779 5.33080 5.35387 5.38896 Beta virt. eigenvalues -- 5.39629 5.41170 5.43283 5.45699 5.47980 Beta virt. eigenvalues -- 5.49247 5.50914 5.54099 5.55295 5.60813 Beta virt. eigenvalues -- 5.61684 5.63717 5.67213 5.69663 5.73128 Beta virt. eigenvalues -- 5.74720 5.77446 5.80161 5.82343 5.88727 Beta virt. eigenvalues -- 5.90324 5.94006 5.96383 5.97487 5.98732 Beta virt. eigenvalues -- 6.01455 6.03995 6.07396 6.09370 6.11183 Beta virt. eigenvalues -- 6.16697 6.21414 6.23710 6.25034 6.30419 Beta virt. eigenvalues -- 6.33760 6.39801 6.43930 6.45171 6.47610 Beta virt. eigenvalues -- 6.49350 6.54256 6.55177 6.55613 6.56853 Beta virt. eigenvalues -- 6.61279 6.62505 6.63605 6.64511 6.68948 Beta virt. eigenvalues -- 6.71277 6.74637 6.75692 6.76903 6.79535 Beta virt. eigenvalues -- 6.87027 6.91394 6.94999 6.96119 6.99848 Beta virt. eigenvalues -- 7.04423 7.06202 7.08768 7.10449 7.11874 Beta virt. eigenvalues -- 7.13218 7.14468 7.17914 7.20391 7.21927 Beta virt. eigenvalues -- 7.25444 7.30210 7.35813 7.42798 7.44882 Beta virt. eigenvalues -- 7.50600 7.55347 7.56960 7.69331 7.80662 Beta virt. eigenvalues -- 7.85614 7.86393 8.02919 8.09796 8.39329 Beta virt. eigenvalues -- 8.49452 8.64008 14.11639 14.87128 15.33553 Beta virt. eigenvalues -- 15.61422 17.28325 17.64344 18.04399 18.64996 Beta virt. eigenvalues -- 19.00380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.609660 0.297578 0.389226 0.568594 -0.462447 -0.341620 2 H 0.297578 0.546028 -0.029079 -0.105005 -0.014575 0.034766 3 H 0.389226 -0.029079 0.385949 -0.019524 -0.017276 -0.010310 4 H 0.568594 -0.105005 -0.019524 0.650314 -0.106104 -0.101026 5 C -0.462447 -0.014575 -0.017276 -0.106104 6.262841 0.237992 6 H -0.341620 0.034766 -0.010310 -0.101026 0.237992 1.142617 7 C 0.042739 -0.074135 0.027151 0.010554 -0.381777 -0.140978 8 H 0.067920 0.002962 -0.007498 0.004897 -0.135666 -0.127369 9 C -0.079334 -0.005727 -0.002382 0.009771 0.094539 0.034909 10 H -0.006572 -0.013960 -0.010938 0.008264 0.049268 -0.004210 11 H -0.001737 0.003649 0.000382 -0.000581 -0.008814 0.007946 12 C -0.013087 -0.001131 -0.002061 0.000800 -0.045236 0.000979 13 H -0.002647 -0.001197 -0.000237 0.000455 -0.000962 -0.001440 14 H 0.002626 0.000589 -0.000757 -0.000026 0.010904 -0.000535 15 H -0.006802 0.010184 -0.000077 -0.003011 -0.013233 0.003148 16 O 0.086226 0.012861 -0.007945 0.020183 -0.155977 -0.174325 17 O -0.005768 -0.004699 0.004380 -0.003971 -0.116198 -0.056563 18 H 0.016959 -0.001102 0.000579 0.001039 0.021097 -0.039416 19 O -0.005494 0.003558 -0.000769 0.001065 0.071518 0.000757 20 O -0.002204 -0.000915 0.001487 -0.000105 0.021854 -0.036643 7 8 9 10 11 12 1 C 0.042739 0.067920 -0.079334 -0.006572 -0.001737 -0.013087 2 H -0.074135 0.002962 -0.005727 -0.013960 0.003649 -0.001131 3 H 0.027151 -0.007498 -0.002382 -0.010938 0.000382 -0.002061 4 H 0.010554 0.004897 0.009771 0.008264 -0.000581 0.000800 5 C -0.381777 -0.135666 0.094539 0.049268 -0.008814 -0.045236 6 H -0.140978 -0.127369 0.034909 -0.004210 0.007946 0.000979 7 C 6.207530 0.424666 -0.228420 -0.027156 -0.182592 0.063244 8 H 0.424666 0.839687 -0.243431 -0.001271 -0.082036 0.024046 9 C -0.228420 -0.243431 5.813375 0.399476 0.556242 -0.059110 10 H -0.027156 -0.001271 0.399476 0.471970 -0.027065 -0.009830 11 H -0.182592 -0.082036 0.556242 -0.027065 0.646374 -0.139239 12 C 0.063244 0.024046 -0.059110 -0.009830 -0.139239 5.946215 13 H -0.001071 0.002053 0.024087 0.006673 -0.007783 0.400231 14 H -0.015453 0.006454 -0.067815 -0.004668 -0.032556 0.456892 15 H 0.000695 -0.002283 0.026004 -0.009868 0.008692 0.326894 16 O 0.143296 0.027566 -0.011664 0.000494 -0.003424 -0.001316 17 O 0.088741 0.005856 0.000602 0.000202 -0.000143 -0.004428 18 H -0.032720 0.014471 0.000531 0.000401 -0.000324 0.001643 19 O -0.097579 -0.095602 0.045769 -0.002230 0.018153 -0.004764 20 O -0.111045 0.038454 -0.002018 0.000315 -0.003996 -0.000112 13 14 15 16 17 18 1 C -0.002647 0.002626 -0.006802 0.086226 -0.005768 0.016959 2 H -0.001197 0.000589 0.010184 0.012861 -0.004699 -0.001102 3 H -0.000237 -0.000757 -0.000077 -0.007945 0.004380 0.000579 4 H 0.000455 -0.000026 -0.003011 0.020183 -0.003971 0.001039 5 C -0.000962 0.010904 -0.013233 -0.155977 -0.116198 0.021097 6 H -0.001440 -0.000535 0.003148 -0.174325 -0.056563 -0.039416 7 C -0.001071 -0.015453 0.000695 0.143296 0.088741 -0.032720 8 H 0.002053 0.006454 -0.002283 0.027566 0.005856 0.014471 9 C 0.024087 -0.067815 0.026004 -0.011664 0.000602 0.000531 10 H 0.006673 -0.004668 -0.009868 0.000494 0.000202 0.000401 11 H -0.007783 -0.032556 0.008692 -0.003424 -0.000143 -0.000324 12 C 0.400231 0.456892 0.326894 -0.001316 -0.004428 0.001643 13 H 0.369062 -0.024656 0.015832 0.002451 0.001427 0.001261 14 H -0.024656 0.481265 -0.044755 0.001866 -0.002022 0.000092 15 H 0.015832 -0.044755 0.402267 -0.003133 0.001189 -0.000875 16 O 0.002451 0.001866 -0.003133 8.674686 -0.297914 0.029487 17 O 0.001427 -0.002022 0.001189 -0.297914 8.911449 0.095467 18 H 0.001261 0.000092 -0.000875 0.029487 0.095467 0.474495 19 O -0.011961 0.006165 -0.002173 -0.000535 0.013030 0.033038 20 O 0.002837 -0.001173 -0.000417 0.027658 -0.195570 0.055612 19 20 1 C -0.005494 -0.002204 2 H 0.003558 -0.000915 3 H -0.000769 0.001487 4 H 0.001065 -0.000105 5 C 0.071518 0.021854 6 H 0.000757 -0.036643 7 C -0.097579 -0.111045 8 H -0.095602 0.038454 9 C 0.045769 -0.002018 10 H -0.002230 0.000315 11 H 0.018153 -0.003996 12 C -0.004764 -0.000112 13 H -0.011961 0.002837 14 H 0.006165 -0.001173 15 H -0.002173 -0.000417 16 O -0.000535 0.027658 17 O 0.013030 -0.195570 18 H 0.033038 0.055612 19 O 8.637464 -0.308848 20 O -0.308848 8.993976 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008994 -0.001682 0.000225 0.001143 0.011069 -0.005733 2 H -0.001682 0.001797 0.004603 -0.009464 0.010083 0.001520 3 H 0.000225 0.004603 0.001315 -0.007573 0.004776 0.002588 4 H 0.001143 -0.009464 -0.007573 0.034010 -0.029394 -0.011411 5 C 0.011069 0.010083 0.004776 -0.029394 0.012373 0.016988 6 H -0.005733 0.001520 0.002588 -0.011411 0.016988 0.027869 7 C 0.007711 -0.003462 -0.004068 0.011416 -0.041166 -0.021198 8 H -0.000558 -0.000868 0.000592 0.000952 -0.004689 -0.004411 9 C -0.000830 0.002296 -0.000060 -0.001981 0.009626 0.003585 10 H 0.000103 -0.001241 -0.000669 0.001081 -0.005930 -0.000200 11 H -0.000314 0.000278 -0.000062 -0.000204 0.004069 0.000333 12 C -0.000592 -0.000893 0.000366 0.000226 0.003393 -0.000243 13 H 0.000243 0.000071 0.000030 -0.000077 -0.000183 0.000098 14 H 0.000410 -0.000109 0.000236 -0.000093 -0.000098 -0.000025 15 H -0.000503 -0.000124 0.000129 -0.000231 0.000331 -0.000007 16 O -0.003330 -0.004595 -0.002838 0.018591 -0.002984 -0.010446 17 O 0.003999 0.000426 0.000317 -0.002714 -0.009627 0.000379 18 H -0.003750 -0.000130 -0.000047 -0.000490 -0.000829 0.001271 19 O 0.000378 -0.000220 -0.000147 0.000905 -0.010216 -0.004168 20 O 0.001190 0.000701 0.000323 -0.001608 0.012343 0.013087 7 8 9 10 11 12 1 C 0.007711 -0.000558 -0.000830 0.000103 -0.000314 -0.000592 2 H -0.003462 -0.000868 0.002296 -0.001241 0.000278 -0.000893 3 H -0.004068 0.000592 -0.000060 -0.000669 -0.000062 0.000366 4 H 0.011416 0.000952 -0.001981 0.001081 -0.000204 0.000226 5 C -0.041166 -0.004689 0.009626 -0.005930 0.004069 0.003393 6 H -0.021198 -0.004411 0.003585 -0.000200 0.000333 -0.000243 7 C 0.064732 0.018264 -0.017707 0.005359 -0.003444 -0.007019 8 H 0.018264 -0.008515 0.002862 0.001623 0.000994 -0.001421 9 C -0.017707 0.002862 0.002692 -0.000532 -0.002336 -0.000867 10 H 0.005359 0.001623 -0.000532 -0.001752 0.000420 0.001630 11 H -0.003444 0.000994 -0.002336 0.000420 -0.000627 -0.000118 12 C -0.007019 -0.001421 -0.000867 0.001630 -0.000118 -0.002739 13 H -0.001934 -0.000006 -0.000661 -0.000598 0.000058 0.001734 14 H -0.001612 -0.000503 0.001899 -0.000319 0.001956 0.001733 15 H 0.002292 0.000118 -0.001097 0.000958 -0.000886 -0.000564 16 O -0.012320 -0.000421 0.000633 0.000178 0.000300 0.002253 17 O 0.017236 0.001860 -0.000587 0.000286 -0.000196 -0.000988 18 H 0.003988 0.000108 -0.002007 -0.000019 -0.000278 0.000062 19 O 0.003335 -0.007095 0.003966 -0.000456 0.001517 0.001774 20 O -0.018631 0.001577 0.003227 -0.000353 0.000538 0.000089 13 14 15 16 17 18 1 C 0.000243 0.000410 -0.000503 -0.003330 0.003999 -0.003750 2 H 0.000071 -0.000109 -0.000124 -0.004595 0.000426 -0.000130 3 H 0.000030 0.000236 0.000129 -0.002838 0.000317 -0.000047 4 H -0.000077 -0.000093 -0.000231 0.018591 -0.002714 -0.000490 5 C -0.000183 -0.000098 0.000331 -0.002984 -0.009627 -0.000829 6 H 0.000098 -0.000025 -0.000007 -0.010446 0.000379 0.001271 7 C -0.001934 -0.001612 0.002292 -0.012320 0.017236 0.003988 8 H -0.000006 -0.000503 0.000118 -0.000421 0.001860 0.000108 9 C -0.000661 0.001899 -0.001097 0.000633 -0.000587 -0.002007 10 H -0.000598 -0.000319 0.000958 0.000178 0.000286 -0.000019 11 H 0.000058 0.001956 -0.000886 0.000300 -0.000196 -0.000278 12 C 0.001734 0.001733 -0.000564 0.002253 -0.000988 0.000062 13 H 0.002384 0.001030 -0.001082 -0.000002 -0.000123 0.000227 14 H 0.001030 -0.005776 0.001195 -0.000048 -0.000091 0.000046 15 H -0.001082 0.001195 0.000073 0.000553 -0.000050 0.000170 16 O -0.000002 -0.000048 0.000553 0.271723 -0.072466 -0.004842 17 O -0.000123 -0.000091 -0.000050 -0.072466 0.447280 0.023996 18 H 0.000227 0.000046 0.000170 -0.004842 0.023996 -0.106645 19 O -0.000856 -0.000540 0.000695 -0.022041 0.025956 -0.007046 20 O 0.000054 0.000102 -0.000226 0.018002 -0.073554 0.027142 19 20 1 C 0.000378 0.001190 2 H -0.000220 0.000701 3 H -0.000147 0.000323 4 H 0.000905 -0.001608 5 C -0.010216 0.012343 6 H -0.004168 0.013087 7 C 0.003335 -0.018631 8 H -0.007095 0.001577 9 C 0.003966 0.003227 10 H -0.000456 -0.000353 11 H 0.001517 0.000538 12 C 0.001774 0.000089 13 H -0.000856 0.000054 14 H -0.000540 0.000102 15 H 0.000695 -0.000226 16 O -0.022041 0.018002 17 O 0.025956 -0.073554 18 H -0.007046 0.027142 19 O 0.256707 -0.069874 20 O -0.069874 0.447737 Mulliken charges and spin densities: 1 2 1 C -1.153817 0.000187 2 H 0.339351 -0.001013 3 H 0.299699 0.000035 4 H 0.063418 0.003086 5 C 0.688250 -0.020066 6 H 0.571320 0.009876 7 C 0.284308 0.001772 8 H 0.236121 0.000465 9 C -0.305403 0.002121 10 H 0.180707 -0.000431 11 H 0.248851 0.002000 12 C -0.940631 -0.002184 13 H 0.225587 0.000409 14 H 0.227563 -0.000607 15 H 0.291725 0.001744 16 O -0.370541 0.175900 17 O -0.435068 0.361339 18 H 0.328266 -0.069072 19 O -0.300560 0.172574 20 O -0.479146 0.361865 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.451349 0.002296 5 C 1.259570 -0.010190 7 C 0.520429 0.002237 9 C 0.124155 0.003691 12 C -0.195756 -0.000639 16 O -0.370541 0.175900 17 O -0.106802 0.292267 19 O -0.300560 0.172574 20 O -0.479146 0.361865 Electronic spatial extent (au): = 1184.3965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0917 Y= 1.8661 Z= -2.1479 Tot= 4.2018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0372 YY= -55.7186 ZZ= -54.8797 XY= -1.2283 XZ= 1.0133 YZ= -2.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4921 YY= -0.1734 ZZ= 0.6655 XY= -1.2283 XZ= 1.0133 YZ= -2.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7548 YYY= 6.4505 ZZZ= -2.1383 XYY= 0.6469 XXY= -2.8045 XXZ= -1.5580 XZZ= -1.6640 YZZ= -2.3406 YYZ= -0.0732 XYZ= 3.1966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.7986 YYYY= -515.3133 ZZZZ= -255.4999 XXXY= 5.2334 XXXZ= 2.0804 YYYX= -8.4780 YYYZ= 4.1692 ZZZX= -5.9315 ZZZY= 4.3790 XXYY= -213.0556 XXZZ= -169.0953 YYZZ= -127.4863 XXYZ= -4.0687 YYXZ= -4.3495 ZZXY= 2.0918 N-N= 5.278559485168D+02 E-N=-2.222226736122D+03 KE= 4.949851901254D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00039 0.44261 0.15793 0.14764 2 H(1) -0.00006 -0.28121 -0.10034 -0.09380 3 H(1) 0.00020 0.91323 0.32586 0.30462 4 H(1) 0.00019 0.86387 0.30825 0.28816 5 C(13) -0.00051 -0.57079 -0.20367 -0.19039 6 H(1) -0.00006 -0.25116 -0.08962 -0.08378 7 C(13) 0.00120 1.34920 0.48143 0.45005 8 H(1) 0.00000 0.00333 0.00119 0.00111 9 C(13) -0.00107 -1.20273 -0.42916 -0.40119 10 H(1) -0.00009 -0.40820 -0.14566 -0.13616 11 H(1) 0.00041 1.83497 0.65476 0.61208 12 C(13) -0.00046 -0.51865 -0.18507 -0.17300 13 H(1) 0.00004 0.18032 0.06434 0.06015 14 H(1) -0.00008 -0.35719 -0.12745 -0.11914 15 H(1) 0.00009 0.41113 0.14670 0.13714 16 O(17) 0.02659 -16.12136 -5.75250 -5.37751 17 O(17) -0.00514 3.11519 1.11158 1.03911 18 H(1) -0.02500 -111.73746 -39.87070 -37.27160 19 O(17) 0.02487 -15.07657 -5.37970 -5.02900 20 O(17) -0.00634 3.84180 1.37085 1.28149 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002083 0.000019 -0.002103 2 Atom 0.002857 -0.000156 -0.002702 3 Atom 0.000055 0.000079 -0.000135 4 Atom -0.001425 0.003372 -0.001948 5 Atom -0.002280 0.000860 0.001421 6 Atom -0.007589 0.000241 0.007348 7 Atom -0.000230 0.004087 -0.003857 8 Atom -0.000702 -0.002923 0.003625 9 Atom 0.004945 -0.000958 -0.003987 10 Atom 0.003030 -0.001428 -0.001602 11 Atom 0.005214 -0.002467 -0.002747 12 Atom 0.004049 -0.001638 -0.002411 13 Atom 0.002913 -0.002431 -0.000482 14 Atom 0.002263 -0.001171 -0.001091 15 Atom 0.004332 -0.002308 -0.002023 16 Atom -0.440523 0.909777 -0.469254 17 Atom -0.698949 1.482830 -0.783881 18 Atom -0.071523 0.079367 -0.007843 19 Atom -0.447208 0.047468 0.399740 20 Atom -0.782296 0.066477 0.715819 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004313 -0.003928 -0.002716 2 Atom 0.003538 -0.001129 -0.000424 3 Atom 0.001842 -0.001827 -0.001456 4 Atom 0.003076 -0.001482 -0.002495 5 Atom 0.004199 -0.006321 -0.004904 6 Atom 0.001539 -0.003220 -0.005507 7 Atom -0.000113 -0.009123 0.000717 8 Atom 0.002563 -0.007273 -0.003131 9 Atom 0.000897 -0.001814 0.000918 10 Atom 0.001166 -0.001629 -0.000036 11 Atom -0.001027 -0.001594 0.000656 12 Atom -0.000066 0.002531 0.000746 13 Atom -0.001860 0.004217 -0.000499 14 Atom -0.000215 0.001061 0.000113 15 Atom 0.000604 0.002897 0.000805 16 Atom -0.318577 -0.018539 -0.000561 17 Atom -0.564968 -0.078527 0.325315 18 Atom -0.040200 -0.023598 0.125517 19 Atom -0.120355 -0.196454 0.655997 20 Atom -0.212789 -0.280185 1.165135 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.600 -0.214 -0.200 0.4793 0.0688 0.8749 1 C(13) Bbb -0.0033 -0.445 -0.159 -0.148 -0.5099 0.8332 0.2138 Bcc 0.0078 1.045 0.373 0.348 0.7143 0.5486 -0.4345 Baa -0.0030 -1.606 -0.573 -0.536 0.3581 -0.3132 0.8796 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 -0.4312 0.7801 0.4533 Bcc 0.0054 2.864 1.022 0.955 0.8282 0.5416 -0.1443 Baa -0.0019 -1.040 -0.371 -0.347 0.7853 -0.3432 0.5153 3 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 -0.1077 0.7439 0.6596 Bcc 0.0034 1.829 0.653 0.610 0.6097 0.5735 -0.5472 Baa -0.0032 -1.704 -0.608 -0.569 0.6892 -0.0482 0.7230 4 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.5903 0.5413 0.5988 Bcc 0.0059 3.168 1.130 1.057 0.4202 0.8394 -0.3446 Baa -0.0071 -0.946 -0.338 -0.316 0.8221 -0.0877 0.5625 5 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 -0.2557 0.8259 0.5024 Bcc 0.0105 1.406 0.502 0.469 -0.5087 -0.5569 0.6566 Baa -0.0083 -4.416 -1.576 -1.473 0.9816 -0.0603 0.1811 6 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 -0.0326 0.8819 0.4704 Bcc 0.0110 5.885 2.100 1.963 -0.1880 -0.4677 0.8637 Baa -0.0114 -1.524 -0.544 -0.508 0.6334 -0.0312 0.7732 7 C(13) Bbb 0.0040 0.538 0.192 0.180 0.1469 0.9859 -0.0805 Bcc 0.0073 0.986 0.352 0.329 0.7597 -0.1645 -0.6291 Baa -0.0061 -3.277 -1.169 -1.093 0.8120 -0.0850 0.5774 8 H(1) Bbb -0.0041 -2.212 -0.789 -0.738 -0.1040 0.9524 0.2865 Bcc 0.0103 5.489 1.959 1.831 -0.5743 -0.2927 0.7646 Baa -0.0047 -0.625 -0.223 -0.208 0.2035 -0.2822 0.9375 9 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 -0.0553 0.9527 0.2987 Bcc 0.0054 0.722 0.258 0.241 0.9775 0.1126 -0.1783 Baa -0.0023 -1.215 -0.433 -0.405 0.3509 -0.4467 0.8230 10 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 -0.0468 0.8694 0.4919 Bcc 0.0038 2.021 0.721 0.674 0.9353 0.2111 -0.2841 Baa -0.0033 -1.779 -0.635 -0.594 0.0941 -0.5274 0.8444 11 H(1) Bbb -0.0023 -1.251 -0.446 -0.417 0.2192 0.8383 0.4992 Bcc 0.0057 3.030 1.081 1.011 0.9711 -0.1381 -0.1945 Baa -0.0036 -0.478 -0.170 -0.159 -0.2980 -0.3541 0.8865 12 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 -0.1410 0.9348 0.3261 Bcc 0.0049 0.661 0.236 0.221 0.9441 0.0278 0.3285 Baa -0.0037 -1.996 -0.712 -0.666 -0.5524 -0.5440 0.6316 13 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.1598 0.8128 0.5603 Bcc 0.0061 3.281 1.171 1.094 0.8181 -0.2086 0.5359 Baa -0.0015 -0.795 -0.284 -0.265 -0.2643 -0.4763 0.8386 14 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.0923 0.8781 0.4696 Bcc 0.0026 1.376 0.491 0.459 0.9600 -0.0467 0.2760 Baa -0.0034 -1.825 -0.651 -0.609 -0.2795 -0.4586 0.8435 15 H(1) Bbb -0.0021 -1.134 -0.405 -0.378 -0.2591 0.8820 0.3937 Bcc 0.0055 2.960 1.056 0.987 0.9245 0.1085 0.3653 Baa -0.5186 37.528 13.391 12.518 0.9157 0.2044 0.3461 16 O(17) Bbb -0.4625 33.469 11.943 11.164 -0.3372 -0.0779 0.9382 Bcc 0.9812 -70.997 -25.334 -23.682 -0.2187 0.9758 0.0024 Baa -0.8366 60.538 21.602 20.193 0.9639 0.2483 -0.0963 17 O(17) Bbb -0.8295 60.024 21.418 20.022 0.1263 -0.1079 0.9861 Bcc 1.6662 -120.562 -43.020 -40.215 -0.2345 0.9627 0.1353 Baa -0.0980 -52.295 -18.660 -17.444 -0.2157 -0.5961 0.7734 18 H(1) Bbb -0.0793 -42.306 -15.096 -14.112 0.9591 0.0195 0.2825 Bcc 0.1773 94.601 33.756 31.556 -0.1835 0.8026 0.5675 Baa -0.4983 36.053 12.865 12.026 0.8622 -0.3002 0.4080 19 O(17) Bbb -0.4424 32.014 11.423 10.679 0.4796 0.7430 -0.4669 Bcc 0.9407 -68.067 -24.288 -22.705 -0.1629 0.5982 0.7846 Baa -0.8332 60.287 21.512 20.109 0.9897 0.0867 0.1138 20 O(17) Bbb -0.8184 59.217 21.130 19.753 -0.0002 0.7964 -0.6048 Bcc 1.6515 -119.504 -42.642 -39.862 -0.1431 0.5986 0.7882 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\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,0.6187900375,2.151734763,-0.5293273922\H,1.4226692496,2. 1048069465,0.2020896606\H,1.0630297575,2.2413439402,-1.521048333\H,0.0 249570237,3.043099905,-0.3379793854\C,-0.2643974275,0.9258714179,-0.47 65429747\H,-1.1230253507,1.0679331962,-1.1305650708\C,0.4204738581,-0. 4037386202,-0.8219454078\H,0.3627891395,-0.5613925557,-1.9032469907\C, 1.8606650163,-0.583765453,-0.3653376891\H,2.4629039394,0.1786006635,-0 .8626294592\H,2.2027023588,-1.5429555136,-0.7575822113\C,2.0872591382, -0.545566612,1.1429689727\H,1.5297386402,-1.3360823284,1.6405497077\H, 3.1453743651,-0.6845071175,1.3616621184\H,1.7735694197,0.3991218806,1. 5845747753\O,-0.8039452283,0.7865335538,0.86285662\O,-2.1121045699,0.4 293180489,0.7974897061\H,-2.0590259949,-0.5448865198,0.1493217015\O,-0 .30626212,-1.4726193075,-0.1739949788\O,-1.6224932522,-1.4571812878,-0 .4949183694\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8297073\S2=0.7 57829\S2-1=0.\S2A=0.750035\RMSD=3.364e-09\RMSF=3.557e-06\Dipole=1.1942 676,0.768206,-0.8463517\Quadrupole=-0.3140052,-0.1548071,0.4688123,-0. 9300433,0.7921774,-1.6500558\PG=C01 [X(C5H11O4)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 4 days 9 hours 57 minutes 56.5 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:28:22 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts09.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.6187900375,2.151734763,-0.5293273922 H,0,1.4226692496,2.1048069465,0.2020896606 H,0,1.0630297575,2.2413439402,-1.521048333 H,0,0.0249570237,3.043099905,-0.3379793854 C,0,-0.2643974275,0.9258714179,-0.4765429747 H,0,-1.1230253507,1.0679331962,-1.1305650708 C,0,0.4204738581,-0.4037386202,-0.8219454078 H,0,0.3627891395,-0.5613925557,-1.9032469907 C,0,1.8606650163,-0.583765453,-0.3653376891 H,0,2.4629039394,0.1786006635,-0.8626294592 H,0,2.2027023588,-1.5429555136,-0.7575822113 C,0,2.0872591382,-0.545566612,1.1429689727 H,0,1.5297386402,-1.3360823284,1.6405497077 H,0,3.1453743651,-0.6845071175,1.3616621184 H,0,1.7735694197,0.3991218806,1.5845747753 O,0,-0.8039452283,0.7865335538,0.86285662 O,0,-2.1121045699,0.4293180489,0.7974897061 H,0,-2.0590259949,-0.5448865198,0.1493217015 O,0,-0.30626212,-1.4726193075,-0.1739949788 O,0,-1.6224932522,-1.4571812878,-0.4949183694 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5118 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.535 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4507 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5215 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4459 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5257 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3576 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1713 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1991 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3549 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3007 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6883 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.916 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3607 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6583 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.835 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.5099 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.7127 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.1107 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2535 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.8945 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.8879 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8826 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.2118 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.3762 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.2321 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.0491 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.7029 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6327 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.026 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.7401 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.0956 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5486 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3169 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9704 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.8478 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 112.3237 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2581 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.295 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0007 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.8275 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6432 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.1846 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.9455 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.5958 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 172.8851 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -63.1353 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 57.4008 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.9074 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.0723 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 177.6084 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 52.069 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.0486 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.4153 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -88.1655 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 36.3988 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 154.5331 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 35.9477 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 160.5119 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -81.3538 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 150.1027 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -85.3331 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 32.8012 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 138.2868 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 20.5011 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -95.9067 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -62.2336 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -175.9103 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 61.9689 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 62.1548 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -51.5219 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -173.6427 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 177.6729 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 63.9962 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -58.1246 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 54.7654 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -63.0692 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -179.4081 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.2564 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 179.93 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -59.8462 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.0696 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -57.396 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 62.8279 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.6375 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 59.0361 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 179.2599 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 55.9166 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 1.5922 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 16.8136 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -75.4467 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 0.618790 2.151735 -0.529327 2 1 0 1.422669 2.104807 0.202090 3 1 0 1.063030 2.241344 -1.521048 4 1 0 0.024957 3.043100 -0.337979 5 6 0 -0.264397 0.925871 -0.476543 6 1 0 -1.123025 1.067933 -1.130565 7 6 0 0.420474 -0.403739 -0.821945 8 1 0 0.362789 -0.561393 -1.903247 9 6 0 1.860665 -0.583765 -0.365338 10 1 0 2.462904 0.178601 -0.862629 11 1 0 2.202702 -1.542956 -0.757582 12 6 0 2.087259 -0.545567 1.142969 13 1 0 1.529739 -1.336082 1.640550 14 1 0 3.145374 -0.684507 1.361662 15 1 0 1.773569 0.399122 1.584575 16 8 0 -0.803945 0.786534 0.862857 17 8 0 -2.112105 0.429318 0.797490 18 1 0 -2.059026 -0.544887 0.149322 19 8 0 -0.306262 -1.472619 -0.173995 20 8 0 -1.622493 -1.457181 -0.494918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087840 0.000000 3 H 1.090362 1.765556 0.000000 4 H 1.088018 1.767956 1.766369 0.000000 5 C 1.511803 2.167170 2.140916 2.141397 0.000000 6 H 2.137764 3.054773 2.511614 2.418127 1.088654 7 C 2.579806 2.888917 2.810353 3.503049 1.534997 8 H 3.051926 3.558709 2.914060 3.944180 2.154252 9 C 3.008672 2.782487 3.154859 4.065061 2.609073 10 H 2.721232 2.434335 2.578386 3.797920 2.854058 11 H 4.026365 3.851700 4.025252 5.094168 3.501524 12 C 3.496915 2.889881 3.989098 4.396001 3.212201 13 H 4.207501 3.730999 4.797030 5.035492 3.580145 14 H 4.243081 3.477441 4.605082 5.149839 4.195100 15 H 2.978884 2.223456 3.680155 3.707355 2.946011 16 O 2.413737 2.670631 3.359326 2.687225 1.450696 17 O 3.490695 3.956816 4.329034 3.562047 2.298640 18 H 3.860444 4.375598 4.505602 4.177810 2.403233 19 O 3.757383 3.991068 4.181272 4.530819 2.417860 20 O 4.248389 4.737784 4.684449 4.794920 2.742937 6 7 8 9 10 6 H 0.000000 7 C 2.154867 0.000000 8 H 2.336533 1.094256 0.000000 9 C 3.495152 1.521529 2.146928 0.000000 10 H 3.704267 2.124216 2.457836 1.091418 0.000000 11 H 4.244564 2.116199 2.379347 1.091279 1.744275 12 C 4.251854 2.580538 3.500497 1.525711 2.165168 13 H 4.527198 2.857204 3.810566 2.167735 3.070988 14 H 5.244185 3.503149 4.291570 2.154798 2.481571 15 H 4.026109 2.875203 3.883013 2.185363 2.551984 16 O 2.038315 2.398856 3.290821 3.238260 3.744221 17 O 2.259093 3.119376 3.794810 4.261620 4.873352 18 H 2.261724 2.666684 3.174665 3.953525 4.689918 19 O 2.834878 1.445853 2.065981 2.349946 3.296821 20 O 2.651362 2.321724 2.593679 3.593332 4.416046 11 12 13 14 15 11 H 0.000000 12 C 2.149467 0.000000 13 H 2.499343 1.087810 0.000000 14 H 2.473209 1.089376 1.764258 0.000000 15 H 3.072705 1.088969 1.753146 1.762325 0.000000 16 O 4.134280 3.195625 3.249059 4.243806 2.704542 17 O 4.992562 4.324860 4.134055 5.403701 3.964704 18 H 4.470005 4.263686 3.965978 5.345563 4.199987 19 O 2.576902 2.884920 2.584978 3.859165 3.304797 20 O 3.835162 4.156438 3.809390 5.174599 4.393563 16 17 18 19 20 16 O 0.000000 17 O 1.357629 0.000000 18 H 1.963935 1.171330 0.000000 19 O 2.535058 2.796822 2.009329 0.000000 20 O 2.747331 2.338572 1.199120 1.354878 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 0.667976 2.134248 -0.539301 2 1 0 1.467153 2.072044 0.196118 3 1 0 1.118753 2.207381 -1.529422 4 1 0 0.095080 3.040824 -0.355741 5 6 0 -0.244922 0.930470 -0.483759 6 1 0 -1.096875 1.089549 -1.142575 7 6 0 0.409051 -0.417304 -0.818481 8 1 0 0.352464 -0.579707 -1.899138 9 6 0 1.842365 -0.629560 -0.354143 10 1 0 2.465171 0.115125 -0.852890 11 1 0 2.162807 -1.598989 -0.739389 12 6 0 2.062974 -0.588222 1.154968 13 1 0 1.484188 -1.362131 1.654371 14 1 0 3.116404 -0.751509 1.379382 15 1 0 1.770295 0.366306 1.589789 16 8 0 -0.793762 0.811926 0.853866 17 8 0 -2.109892 0.486148 0.784394 18 1 0 -2.077524 -0.492754 0.141964 19 8 0 -0.346334 -1.464529 -0.167939 20 8 0 -1.660334 -1.419037 -0.495093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752745 1.5092420 1.1378578 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 527.8688427061 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 = 527.8559485168 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts09.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 = 0.7578 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.829707341 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 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 0.78619961D+02 **** Warning!!: The largest beta MO coefficient is 0.77184042D+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= 1.00D+02 6.38D+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= 2.04D+01 5.97D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D+00 2.76D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-02 2.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.84D-04 2.33D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 6.66D-06 2.10D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.40D-08 1.78D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.49D-10 2.32D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 6.94D-12 2.08D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.79D-14 1.79D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 93.98 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 -- -19.35651 -19.35282 -19.32596 -19.32065 -10.36568 Alpha occ. eigenvalues -- -10.36390 -10.30390 -10.30277 -10.28073 -1.29665 Alpha occ. eigenvalues -- -1.26487 -1.03801 -0.97867 -0.90304 -0.86248 Alpha occ. eigenvalues -- -0.80244 -0.74480 -0.68197 -0.67652 -0.62867 Alpha occ. eigenvalues -- -0.60935 -0.58392 -0.56371 -0.54550 -0.53275 Alpha occ. eigenvalues -- -0.52887 -0.51038 -0.50296 -0.49255 -0.47842 Alpha occ. eigenvalues -- -0.45879 -0.44374 -0.42479 -0.40381 -0.38117 Alpha occ. eigenvalues -- -0.37009 -0.35471 Alpha virt. eigenvalues -- 0.02455 0.03454 0.03584 0.04360 0.05383 Alpha virt. eigenvalues -- 0.05609 0.05776 0.06213 0.07110 0.07661 Alpha virt. eigenvalues -- 0.08016 0.10044 0.10297 0.11102 0.11134 Alpha virt. eigenvalues -- 0.11509 0.11803 0.12016 0.12491 0.12909 Alpha virt. eigenvalues -- 0.13346 0.13829 0.14176 0.14616 0.15478 Alpha virt. eigenvalues -- 0.15510 0.15752 0.16468 0.17143 0.17989 Alpha virt. eigenvalues -- 0.18445 0.18768 0.19139 0.19657 0.20572 Alpha virt. eigenvalues -- 0.20875 0.21804 0.22229 0.22936 0.23501 Alpha virt. eigenvalues -- 0.23612 0.24292 0.24634 0.24914 0.25167 Alpha virt. eigenvalues -- 0.26167 0.26719 0.27215 0.27611 0.28523 Alpha virt. eigenvalues -- 0.28701 0.29207 0.29642 0.30117 0.31049 Alpha virt. eigenvalues -- 0.31376 0.31644 0.32621 0.33244 0.33587 Alpha virt. eigenvalues -- 0.34217 0.34626 0.35140 0.35421 0.35602 Alpha virt. eigenvalues -- 0.36522 0.36718 0.37269 0.37661 0.38224 Alpha virt. eigenvalues -- 0.38571 0.38674 0.39350 0.40181 0.40551 Alpha virt. eigenvalues -- 0.40993 0.41249 0.41715 0.42452 0.43017 Alpha virt. eigenvalues -- 0.43321 0.43586 0.44573 0.45054 0.45369 Alpha virt. eigenvalues -- 0.45897 0.46416 0.47224 0.48426 0.48582 Alpha virt. eigenvalues -- 0.48890 0.49061 0.49768 0.50344 0.50966 Alpha virt. eigenvalues -- 0.51405 0.51853 0.51923 0.52697 0.53008 Alpha virt. eigenvalues -- 0.54003 0.54193 0.55258 0.55835 0.56138 Alpha virt. eigenvalues -- 0.56629 0.57186 0.58251 0.58402 0.58686 Alpha virt. eigenvalues -- 0.60012 0.60226 0.60617 0.61104 0.61868 Alpha virt. eigenvalues -- 0.62422 0.62609 0.62863 0.63693 0.64166 Alpha virt. eigenvalues -- 0.65686 0.66183 0.66943 0.67379 0.68492 Alpha virt. eigenvalues -- 0.69654 0.70284 0.71967 0.73411 0.73817 Alpha virt. eigenvalues -- 0.74359 0.75794 0.76371 0.76802 0.77044 Alpha virt. eigenvalues -- 0.78342 0.78614 0.79055 0.79577 0.79838 Alpha virt. eigenvalues -- 0.80953 0.81815 0.82051 0.83669 0.84148 Alpha virt. eigenvalues -- 0.84208 0.85239 0.85743 0.86152 0.87006 Alpha virt. eigenvalues -- 0.87606 0.88234 0.88697 0.88968 0.89837 Alpha virt. eigenvalues -- 0.90498 0.90956 0.91926 0.92153 0.92939 Alpha virt. eigenvalues -- 0.93440 0.94254 0.94965 0.95744 0.96600 Alpha virt. eigenvalues -- 0.97077 0.97498 0.98402 0.98689 1.00095 Alpha virt. eigenvalues -- 1.00380 1.00974 1.01694 1.01940 1.03044 Alpha virt. eigenvalues -- 1.03911 1.04121 1.05301 1.05498 1.06560 Alpha virt. eigenvalues -- 1.07054 1.08163 1.09181 1.09399 1.10373 Alpha virt. eigenvalues -- 1.10852 1.11412 1.12150 1.12672 1.13144 Alpha virt. eigenvalues -- 1.13957 1.14951 1.15142 1.15678 1.16415 Alpha virt. eigenvalues -- 1.17383 1.18405 1.18969 1.20365 1.20405 Alpha virt. eigenvalues -- 1.21273 1.21917 1.22312 1.22680 1.24194 Alpha virt. eigenvalues -- 1.24673 1.25026 1.27375 1.27522 1.28079 Alpha virt. eigenvalues -- 1.29270 1.30026 1.31033 1.31917 1.31990 Alpha virt. eigenvalues -- 1.33658 1.34236 1.35764 1.36400 1.37051 Alpha virt. eigenvalues -- 1.37583 1.38193 1.39064 1.39380 1.39782 Alpha virt. eigenvalues -- 1.40093 1.40952 1.42624 1.43499 1.44083 Alpha virt. eigenvalues -- 1.44689 1.45458 1.46113 1.47550 1.47811 Alpha virt. eigenvalues -- 1.48253 1.49737 1.50474 1.50887 1.52034 Alpha virt. eigenvalues -- 1.52409 1.53411 1.53754 1.54933 1.55884 Alpha virt. eigenvalues -- 1.56399 1.57003 1.57416 1.58011 1.58444 Alpha virt. eigenvalues -- 1.60183 1.60419 1.61117 1.61675 1.63120 Alpha virt. eigenvalues -- 1.63509 1.64070 1.64779 1.65122 1.66328 Alpha virt. eigenvalues -- 1.67076 1.67904 1.68520 1.69047 1.70303 Alpha virt. eigenvalues -- 1.70566 1.72015 1.72355 1.73354 1.74282 Alpha virt. eigenvalues -- 1.75178 1.75780 1.76041 1.76827 1.78304 Alpha virt. eigenvalues -- 1.78847 1.79890 1.80714 1.81782 1.83193 Alpha virt. eigenvalues -- 1.83901 1.84448 1.85985 1.86434 1.88131 Alpha virt. eigenvalues -- 1.88493 1.89183 1.90290 1.91427 1.92248 Alpha virt. eigenvalues -- 1.93017 1.93744 1.96038 1.96161 1.96764 Alpha virt. eigenvalues -- 1.98963 1.99824 2.00925 2.01405 2.02977 Alpha virt. eigenvalues -- 2.03560 2.03935 2.05506 2.06259 2.06513 Alpha virt. eigenvalues -- 2.07936 2.10523 2.12094 2.12389 2.14179 Alpha virt. eigenvalues -- 2.14279 2.15335 2.16823 2.17461 2.18759 Alpha virt. eigenvalues -- 2.21009 2.21426 2.21932 2.23307 2.23689 Alpha virt. eigenvalues -- 2.24349 2.24504 2.25569 2.27413 2.28271 Alpha virt. eigenvalues -- 2.29989 2.30546 2.31351 2.32596 2.34795 Alpha virt. eigenvalues -- 2.35657 2.37514 2.37719 2.38716 2.38918 Alpha virt. eigenvalues -- 2.39729 2.41882 2.43472 2.43898 2.46082 Alpha virt. eigenvalues -- 2.46877 2.48644 2.50175 2.51653 2.52898 Alpha virt. eigenvalues -- 2.55483 2.56068 2.57838 2.58958 2.61373 Alpha virt. eigenvalues -- 2.63447 2.63829 2.66687 2.68854 2.69737 Alpha virt. eigenvalues -- 2.70511 2.72563 2.72741 2.75205 2.79083 Alpha virt. eigenvalues -- 2.79700 2.82262 2.84341 2.84787 2.88441 Alpha virt. eigenvalues -- 2.89332 2.92140 2.93304 2.94927 2.95742 Alpha virt. eigenvalues -- 2.98810 3.00156 3.01616 3.03609 3.06097 Alpha virt. eigenvalues -- 3.08449 3.09388 3.11523 3.13670 3.14861 Alpha virt. eigenvalues -- 3.17504 3.18901 3.21293 3.22735 3.24441 Alpha virt. eigenvalues -- 3.25265 3.25867 3.27396 3.29111 3.30959 Alpha virt. eigenvalues -- 3.32033 3.32622 3.35735 3.37218 3.38182 Alpha virt. eigenvalues -- 3.39927 3.40327 3.41920 3.44844 3.45854 Alpha virt. eigenvalues -- 3.46515 3.47510 3.49423 3.50951 3.51424 Alpha virt. eigenvalues -- 3.51848 3.53369 3.55172 3.55968 3.56378 Alpha virt. eigenvalues -- 3.57652 3.60012 3.61323 3.62247 3.64300 Alpha virt. eigenvalues -- 3.64453 3.65712 3.66428 3.68731 3.70901 Alpha virt. eigenvalues -- 3.71969 3.72195 3.72929 3.74310 3.75357 Alpha virt. eigenvalues -- 3.75930 3.76726 3.79419 3.79743 3.81005 Alpha virt. eigenvalues -- 3.83064 3.84190 3.85825 3.86532 3.89095 Alpha virt. eigenvalues -- 3.91127 3.91485 3.91937 3.94961 3.95841 Alpha virt. eigenvalues -- 3.96966 3.98786 4.00011 4.01113 4.02658 Alpha virt. eigenvalues -- 4.03877 4.04530 4.06054 4.06413 4.07053 Alpha virt. eigenvalues -- 4.08736 4.09349 4.10025 4.12192 4.13441 Alpha virt. eigenvalues -- 4.14115 4.15119 4.15751 4.17257 4.19374 Alpha virt. eigenvalues -- 4.21954 4.23555 4.24852 4.25314 4.27421 Alpha virt. eigenvalues -- 4.28196 4.29116 4.30863 4.34804 4.35624 Alpha virt. eigenvalues -- 4.36363 4.38124 4.38471 4.42943 4.44701 Alpha virt. eigenvalues -- 4.45600 4.46215 4.47297 4.50005 4.51407 Alpha virt. eigenvalues -- 4.52977 4.54263 4.56772 4.58048 4.58174 Alpha virt. eigenvalues -- 4.61400 4.62388 4.63480 4.65175 4.65706 Alpha virt. eigenvalues -- 4.67143 4.67898 4.69014 4.70491 4.71917 Alpha virt. eigenvalues -- 4.72993 4.75904 4.78246 4.79298 4.80829 Alpha virt. eigenvalues -- 4.82961 4.85761 4.87595 4.89074 4.91299 Alpha virt. eigenvalues -- 4.92260 4.94975 4.96264 4.97429 4.99015 Alpha virt. eigenvalues -- 5.00896 5.02005 5.02615 5.04200 5.05920 Alpha virt. eigenvalues -- 5.06566 5.07790 5.09025 5.11538 5.12437 Alpha virt. eigenvalues -- 5.14405 5.16308 5.17847 5.18646 5.19007 Alpha virt. eigenvalues -- 5.22295 5.24244 5.25074 5.27746 5.30746 Alpha virt. eigenvalues -- 5.31746 5.32909 5.35332 5.38834 5.39516 Alpha virt. eigenvalues -- 5.41149 5.43247 5.45622 5.47913 5.49158 Alpha virt. eigenvalues -- 5.50841 5.54035 5.55159 5.60709 5.61566 Alpha virt. eigenvalues -- 5.63475 5.66898 5.69463 5.72412 5.74333 Alpha virt. eigenvalues -- 5.76503 5.80121 5.81879 5.88410 5.90210 Alpha virt. eigenvalues -- 5.93938 5.96165 5.97270 5.98596 6.01172 Alpha virt. eigenvalues -- 6.03906 6.06987 6.09198 6.10849 6.15818 Alpha virt. eigenvalues -- 6.20537 6.22625 6.24334 6.29300 6.33304 Alpha virt. eigenvalues -- 6.39185 6.43002 6.44182 6.47098 6.48441 Alpha virt. eigenvalues -- 6.53055 6.54432 6.55100 6.56629 6.60223 Alpha virt. eigenvalues -- 6.62098 6.62305 6.64174 6.67915 6.70323 Alpha virt. eigenvalues -- 6.73797 6.74951 6.75744 6.78592 6.85755 Alpha virt. eigenvalues -- 6.89368 6.93051 6.94954 6.98398 7.02113 Alpha virt. eigenvalues -- 7.04895 7.07109 7.08560 7.10248 7.12398 Alpha virt. eigenvalues -- 7.12893 7.16779 7.19450 7.20370 7.23506 Alpha virt. eigenvalues -- 7.28432 7.33951 7.41009 7.43280 7.48941 Alpha virt. eigenvalues -- 7.53745 7.55261 7.67445 7.79678 7.84650 Alpha virt. eigenvalues -- 7.85112 8.01583 8.08136 8.38625 8.48804 Alpha virt. eigenvalues -- 8.62345 14.10362 14.85946 15.32794 15.60634 Alpha virt. eigenvalues -- 17.28319 17.64337 18.04392 18.64986 19.00373 Beta occ. eigenvalues -- -19.35121 -19.34779 -19.31685 -19.31155 -10.36579 Beta occ. eigenvalues -- -10.36390 -10.30391 -10.30276 -10.28073 -1.28106 Beta occ. eigenvalues -- -1.24856 -1.02264 -0.95888 -0.89731 -0.85910 Beta occ. eigenvalues -- -0.79986 -0.74207 -0.67276 -0.66740 -0.62118 Beta occ. eigenvalues -- -0.59399 -0.57775 -0.54879 -0.54037 -0.52506 Beta occ. eigenvalues -- -0.51495 -0.50082 -0.48455 -0.47948 -0.47108 Beta occ. eigenvalues -- -0.45269 -0.44172 -0.42132 -0.39450 -0.36158 Beta occ. eigenvalues -- -0.33112 Beta virt. eigenvalues -- -0.09153 0.02449 0.03445 0.03575 0.04354 Beta virt. eigenvalues -- 0.05363 0.05610 0.05776 0.06172 0.07118 Beta virt. eigenvalues -- 0.07653 0.08013 0.10099 0.10428 0.11133 Beta virt. eigenvalues -- 0.11161 0.11532 0.11873 0.12210 0.12567 Beta virt. eigenvalues -- 0.12966 0.13541 0.13845 0.14288 0.14627 Beta virt. eigenvalues -- 0.15523 0.15796 0.15929 0.16535 0.17157 Beta virt. eigenvalues -- 0.18030 0.18484 0.18780 0.19265 0.19788 Beta virt. eigenvalues -- 0.20625 0.21108 0.21883 0.22352 0.23017 Beta virt. eigenvalues -- 0.23592 0.23636 0.24382 0.24666 0.24957 Beta virt. eigenvalues -- 0.25196 0.26203 0.26795 0.27253 0.27663 Beta virt. eigenvalues -- 0.28600 0.28732 0.29223 0.29715 0.30213 Beta virt. eigenvalues -- 0.31095 0.31403 0.31663 0.32683 0.33254 Beta virt. eigenvalues -- 0.33619 0.34233 0.34625 0.35285 0.35519 Beta virt. eigenvalues -- 0.35668 0.36555 0.36802 0.37310 0.37683 Beta virt. eigenvalues -- 0.38262 0.38592 0.38866 0.39847 0.40232 Beta virt. eigenvalues -- 0.40618 0.41136 0.41335 0.41814 0.42466 Beta virt. eigenvalues -- 0.43040 0.43357 0.43636 0.44633 0.45195 Beta virt. eigenvalues -- 0.45429 0.45924 0.46431 0.47337 0.48443 Beta virt. eigenvalues -- 0.48710 0.49017 0.49095 0.49802 0.50362 Beta virt. eigenvalues -- 0.51026 0.51489 0.51869 0.51964 0.52736 Beta virt. eigenvalues -- 0.53041 0.54033 0.54281 0.55325 0.55901 Beta virt. eigenvalues -- 0.56241 0.56744 0.57234 0.58309 0.58472 Beta virt. eigenvalues -- 0.58738 0.60058 0.60285 0.60654 0.61168 Beta virt. eigenvalues -- 0.61928 0.62499 0.62635 0.63005 0.63757 Beta virt. eigenvalues -- 0.64203 0.65712 0.66254 0.66986 0.67457 Beta virt. eigenvalues -- 0.68568 0.69734 0.70380 0.71985 0.73440 Beta virt. eigenvalues -- 0.73850 0.74393 0.75851 0.76410 0.76824 Beta virt. eigenvalues -- 0.77163 0.78382 0.78650 0.79109 0.79618 Beta virt. eigenvalues -- 0.79865 0.80992 0.81835 0.82088 0.83731 Beta virt. eigenvalues -- 0.84169 0.84258 0.85278 0.85840 0.86215 Beta virt. eigenvalues -- 0.87149 0.87670 0.88319 0.88783 0.89021 Beta virt. eigenvalues -- 0.89905 0.90560 0.91015 0.91957 0.92226 Beta virt. eigenvalues -- 0.92986 0.93475 0.94393 0.95057 0.95971 Beta virt. eigenvalues -- 0.96647 0.97206 0.97624 0.98466 0.98766 Beta virt. eigenvalues -- 1.00146 1.00452 1.01042 1.01744 1.01996 Beta virt. eigenvalues -- 1.03105 1.03992 1.04187 1.05381 1.05591 Beta virt. eigenvalues -- 1.06636 1.07151 1.08318 1.09331 1.09421 Beta virt. eigenvalues -- 1.10385 1.10899 1.11475 1.12275 1.12757 Beta virt. eigenvalues -- 1.13166 1.14038 1.14990 1.15158 1.15760 Beta virt. eigenvalues -- 1.16434 1.17444 1.18436 1.19012 1.20409 Beta virt. eigenvalues -- 1.20467 1.21359 1.22012 1.22351 1.22770 Beta virt. eigenvalues -- 1.24232 1.24739 1.25073 1.27445 1.27613 Beta virt. eigenvalues -- 1.28115 1.29345 1.30151 1.31101 1.31954 Beta virt. eigenvalues -- 1.32067 1.33738 1.34286 1.35943 1.36515 Beta virt. eigenvalues -- 1.37115 1.37660 1.38284 1.39132 1.39492 Beta virt. eigenvalues -- 1.39814 1.40186 1.41021 1.42715 1.43579 Beta virt. eigenvalues -- 1.44192 1.44763 1.45550 1.46214 1.47595 Beta virt. eigenvalues -- 1.47907 1.48325 1.49763 1.50559 1.50948 Beta virt. eigenvalues -- 1.52104 1.52485 1.53471 1.53885 1.55007 Beta virt. eigenvalues -- 1.55930 1.56489 1.57033 1.57457 1.58071 Beta virt. eigenvalues -- 1.58505 1.60218 1.60481 1.61186 1.61763 Beta virt. eigenvalues -- 1.63234 1.63636 1.64153 1.64826 1.65213 Beta virt. eigenvalues -- 1.66432 1.67154 1.67964 1.68587 1.69116 Beta virt. eigenvalues -- 1.70358 1.70663 1.72092 1.72500 1.73433 Beta virt. eigenvalues -- 1.74537 1.75282 1.75895 1.76253 1.77021 Beta virt. eigenvalues -- 1.78339 1.78907 1.79943 1.80841 1.81929 Beta virt. eigenvalues -- 1.83357 1.84124 1.84644 1.86204 1.86546 Beta virt. eigenvalues -- 1.88174 1.88592 1.89274 1.90402 1.91464 Beta virt. eigenvalues -- 1.92341 1.93086 1.93862 1.96157 1.96359 Beta virt. eigenvalues -- 1.96871 1.99092 1.99926 2.01024 2.01516 Beta virt. eigenvalues -- 2.03110 2.03684 2.04108 2.05599 2.06330 Beta virt. eigenvalues -- 2.06611 2.08102 2.10772 2.12207 2.12590 Beta virt. eigenvalues -- 2.14250 2.14390 2.15469 2.16991 2.17638 Beta virt. eigenvalues -- 2.18906 2.21139 2.21596 2.22132 2.23557 Beta virt. eigenvalues -- 2.23890 2.24676 2.24758 2.25679 2.27838 Beta virt. eigenvalues -- 2.28629 2.30201 2.30776 2.31583 2.32820 Beta virt. eigenvalues -- 2.35025 2.35777 2.37742 2.38054 2.38843 Beta virt. eigenvalues -- 2.39244 2.40019 2.42126 2.43661 2.44282 Beta virt. eigenvalues -- 2.46329 2.47186 2.48891 2.50550 2.51918 Beta virt. eigenvalues -- 2.53139 2.55915 2.56285 2.58134 2.59194 Beta virt. eigenvalues -- 2.61856 2.63774 2.64085 2.67172 2.69156 Beta virt. eigenvalues -- 2.70130 2.70926 2.72841 2.73060 2.75631 Beta virt. eigenvalues -- 2.79543 2.79996 2.82656 2.84736 2.85180 Beta virt. eigenvalues -- 2.88765 2.89797 2.92549 2.93629 2.95405 Beta virt. eigenvalues -- 2.96075 2.99100 3.00446 3.01984 3.03776 Beta virt. eigenvalues -- 3.06388 3.08720 3.09716 3.12018 3.13946 Beta virt. eigenvalues -- 3.15175 3.17771 3.19048 3.21400 3.23052 Beta virt. eigenvalues -- 3.24728 3.25590 3.26375 3.27607 3.29247 Beta virt. eigenvalues -- 3.31387 3.32130 3.32841 3.35901 3.37530 Beta virt. eigenvalues -- 3.38536 3.40044 3.40543 3.42045 3.44920 Beta virt. eigenvalues -- 3.46030 3.46630 3.47633 3.49494 3.50993 Beta virt. eigenvalues -- 3.51493 3.51894 3.53477 3.55292 3.56140 Beta virt. eigenvalues -- 3.56446 3.57763 3.60068 3.61381 3.62312 Beta virt. eigenvalues -- 3.64401 3.64545 3.65765 3.66492 3.68763 Beta virt. eigenvalues -- 3.70932 3.72006 3.72257 3.73073 3.74404 Beta virt. eigenvalues -- 3.75417 3.75952 3.76768 3.79478 3.79763 Beta virt. eigenvalues -- 3.81056 3.83078 3.84250 3.85900 3.86576 Beta virt. eigenvalues -- 3.89173 3.91147 3.91553 3.91976 3.94987 Beta virt. eigenvalues -- 3.95883 3.97082 3.98784 4.00011 4.01174 Beta virt. eigenvalues -- 4.02768 4.03917 4.04509 4.06044 4.06488 Beta virt. eigenvalues -- 4.07095 4.08826 4.09393 4.10082 4.12181 Beta virt. eigenvalues -- 4.13513 4.14205 4.15214 4.15864 4.17352 Beta virt. eigenvalues -- 4.19541 4.21861 4.23640 4.24932 4.25501 Beta virt. eigenvalues -- 4.27482 4.28290 4.29101 4.30966 4.34902 Beta virt. eigenvalues -- 4.35989 4.36519 4.38201 4.38922 4.43053 Beta virt. eigenvalues -- 4.44751 4.45797 4.46252 4.47443 4.50258 Beta virt. eigenvalues -- 4.51641 4.53158 4.54408 4.56874 4.58115 Beta virt. eigenvalues -- 4.58353 4.61638 4.62464 4.63566 4.65233 Beta virt. eigenvalues -- 4.66288 4.67331 4.68182 4.69214 4.70653 Beta virt. eigenvalues -- 4.72041 4.73185 4.76254 4.78465 4.79403 Beta virt. eigenvalues -- 4.81104 4.83104 4.85857 4.87674 4.89117 Beta virt. eigenvalues -- 4.91436 4.92445 4.95266 4.96325 4.97703 Beta virt. eigenvalues -- 4.99126 5.01026 5.02046 5.02753 5.04235 Beta virt. eigenvalues -- 5.06055 5.06682 5.07990 5.09058 5.11584 Beta virt. eigenvalues -- 5.12505 5.14490 5.16355 5.17930 5.18679 Beta virt. eigenvalues -- 5.19051 5.22506 5.24317 5.25298 5.27866 Beta virt. eigenvalues -- 5.30829 5.31779 5.33080 5.35387 5.38896 Beta virt. eigenvalues -- 5.39629 5.41170 5.43283 5.45699 5.47980 Beta virt. eigenvalues -- 5.49247 5.50914 5.54099 5.55295 5.60813 Beta virt. eigenvalues -- 5.61684 5.63717 5.67213 5.69663 5.73128 Beta virt. eigenvalues -- 5.74720 5.77446 5.80161 5.82343 5.88727 Beta virt. eigenvalues -- 5.90324 5.94006 5.96383 5.97487 5.98732 Beta virt. eigenvalues -- 6.01455 6.03995 6.07396 6.09370 6.11183 Beta virt. eigenvalues -- 6.16697 6.21414 6.23710 6.25034 6.30419 Beta virt. eigenvalues -- 6.33760 6.39801 6.43930 6.45171 6.47610 Beta virt. eigenvalues -- 6.49350 6.54256 6.55177 6.55613 6.56853 Beta virt. eigenvalues -- 6.61279 6.62505 6.63605 6.64511 6.68948 Beta virt. eigenvalues -- 6.71277 6.74637 6.75692 6.76903 6.79535 Beta virt. eigenvalues -- 6.87027 6.91394 6.94999 6.96119 6.99848 Beta virt. eigenvalues -- 7.04423 7.06202 7.08768 7.10449 7.11874 Beta virt. eigenvalues -- 7.13218 7.14468 7.17914 7.20391 7.21927 Beta virt. eigenvalues -- 7.25444 7.30210 7.35813 7.42798 7.44882 Beta virt. eigenvalues -- 7.50600 7.55347 7.56960 7.69331 7.80662 Beta virt. eigenvalues -- 7.85614 7.86393 8.02919 8.09796 8.39329 Beta virt. eigenvalues -- 8.49452 8.64008 14.11639 14.87128 15.33553 Beta virt. eigenvalues -- 15.61422 17.28325 17.64344 18.04399 18.64996 Beta virt. eigenvalues -- 19.00380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.609660 0.297578 0.389226 0.568594 -0.462447 -0.341620 2 H 0.297578 0.546028 -0.029079 -0.105005 -0.014575 0.034766 3 H 0.389226 -0.029079 0.385949 -0.019524 -0.017276 -0.010310 4 H 0.568594 -0.105005 -0.019524 0.650314 -0.106104 -0.101026 5 C -0.462447 -0.014575 -0.017276 -0.106104 6.262840 0.237993 6 H -0.341620 0.034766 -0.010310 -0.101026 0.237993 1.142617 7 C 0.042739 -0.074135 0.027151 0.010554 -0.381776 -0.140978 8 H 0.067920 0.002962 -0.007498 0.004897 -0.135666 -0.127369 9 C -0.079334 -0.005727 -0.002382 0.009771 0.094539 0.034909 10 H -0.006572 -0.013960 -0.010938 0.008264 0.049268 -0.004210 11 H -0.001737 0.003649 0.000382 -0.000581 -0.008814 0.007946 12 C -0.013087 -0.001131 -0.002061 0.000800 -0.045236 0.000979 13 H -0.002647 -0.001197 -0.000237 0.000455 -0.000962 -0.001440 14 H 0.002626 0.000589 -0.000757 -0.000026 0.010904 -0.000535 15 H -0.006802 0.010184 -0.000077 -0.003011 -0.013233 0.003148 16 O 0.086226 0.012861 -0.007945 0.020183 -0.155977 -0.174324 17 O -0.005768 -0.004699 0.004380 -0.003971 -0.116198 -0.056563 18 H 0.016959 -0.001102 0.000579 0.001039 0.021097 -0.039416 19 O -0.005494 0.003558 -0.000769 0.001065 0.071518 0.000757 20 O -0.002204 -0.000915 0.001487 -0.000105 0.021854 -0.036643 7 8 9 10 11 12 1 C 0.042739 0.067920 -0.079334 -0.006572 -0.001737 -0.013087 2 H -0.074135 0.002962 -0.005727 -0.013960 0.003649 -0.001131 3 H 0.027151 -0.007498 -0.002382 -0.010938 0.000382 -0.002061 4 H 0.010554 0.004897 0.009771 0.008264 -0.000581 0.000800 5 C -0.381776 -0.135666 0.094539 0.049268 -0.008814 -0.045236 6 H -0.140978 -0.127369 0.034909 -0.004210 0.007946 0.000979 7 C 6.207530 0.424666 -0.228420 -0.027156 -0.182592 0.063244 8 H 0.424666 0.839688 -0.243431 -0.001271 -0.082036 0.024046 9 C -0.228420 -0.243431 5.813375 0.399476 0.556242 -0.059110 10 H -0.027156 -0.001271 0.399476 0.471970 -0.027065 -0.009830 11 H -0.182592 -0.082036 0.556242 -0.027065 0.646374 -0.139239 12 C 0.063244 0.024046 -0.059110 -0.009830 -0.139239 5.946215 13 H -0.001071 0.002053 0.024087 0.006673 -0.007783 0.400231 14 H -0.015453 0.006454 -0.067815 -0.004668 -0.032556 0.456892 15 H 0.000695 -0.002283 0.026004 -0.009868 0.008692 0.326894 16 O 0.143296 0.027566 -0.011664 0.000494 -0.003424 -0.001316 17 O 0.088741 0.005856 0.000602 0.000202 -0.000143 -0.004428 18 H -0.032720 0.014471 0.000531 0.000401 -0.000324 0.001643 19 O -0.097579 -0.095602 0.045769 -0.002230 0.018153 -0.004764 20 O -0.111045 0.038454 -0.002018 0.000315 -0.003996 -0.000112 13 14 15 16 17 18 1 C -0.002647 0.002626 -0.006802 0.086226 -0.005768 0.016959 2 H -0.001197 0.000589 0.010184 0.012861 -0.004699 -0.001102 3 H -0.000237 -0.000757 -0.000077 -0.007945 0.004380 0.000579 4 H 0.000455 -0.000026 -0.003011 0.020183 -0.003971 0.001039 5 C -0.000962 0.010904 -0.013233 -0.155977 -0.116198 0.021097 6 H -0.001440 -0.000535 0.003148 -0.174324 -0.056563 -0.039416 7 C -0.001071 -0.015453 0.000695 0.143296 0.088741 -0.032720 8 H 0.002053 0.006454 -0.002283 0.027566 0.005856 0.014471 9 C 0.024087 -0.067815 0.026004 -0.011664 0.000602 0.000531 10 H 0.006673 -0.004668 -0.009868 0.000494 0.000202 0.000401 11 H -0.007783 -0.032556 0.008692 -0.003424 -0.000143 -0.000324 12 C 0.400231 0.456892 0.326894 -0.001316 -0.004428 0.001643 13 H 0.369062 -0.024656 0.015832 0.002451 0.001427 0.001261 14 H -0.024656 0.481265 -0.044755 0.001866 -0.002022 0.000092 15 H 0.015832 -0.044755 0.402267 -0.003133 0.001189 -0.000875 16 O 0.002451 0.001866 -0.003133 8.674686 -0.297914 0.029487 17 O 0.001427 -0.002022 0.001189 -0.297914 8.911450 0.095467 18 H 0.001261 0.000092 -0.000875 0.029487 0.095467 0.474495 19 O -0.011961 0.006165 -0.002173 -0.000535 0.013030 0.033038 20 O 0.002837 -0.001173 -0.000417 0.027658 -0.195570 0.055612 19 20 1 C -0.005494 -0.002204 2 H 0.003558 -0.000915 3 H -0.000769 0.001487 4 H 0.001065 -0.000105 5 C 0.071518 0.021854 6 H 0.000757 -0.036643 7 C -0.097579 -0.111045 8 H -0.095602 0.038454 9 C 0.045769 -0.002018 10 H -0.002230 0.000315 11 H 0.018153 -0.003996 12 C -0.004764 -0.000112 13 H -0.011961 0.002837 14 H 0.006165 -0.001173 15 H -0.002173 -0.000417 16 O -0.000535 0.027658 17 O 0.013030 -0.195570 18 H 0.033038 0.055612 19 O 8.637465 -0.308848 20 O -0.308848 8.993976 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008994 -0.001682 0.000225 0.001143 0.011069 -0.005733 2 H -0.001682 0.001797 0.004603 -0.009464 0.010083 0.001520 3 H 0.000225 0.004603 0.001315 -0.007573 0.004776 0.002588 4 H 0.001143 -0.009464 -0.007573 0.034010 -0.029394 -0.011411 5 C 0.011069 0.010083 0.004776 -0.029394 0.012373 0.016988 6 H -0.005733 0.001520 0.002588 -0.011411 0.016988 0.027869 7 C 0.007711 -0.003462 -0.004068 0.011416 -0.041166 -0.021198 8 H -0.000558 -0.000868 0.000592 0.000952 -0.004689 -0.004411 9 C -0.000830 0.002296 -0.000060 -0.001981 0.009626 0.003585 10 H 0.000103 -0.001241 -0.000669 0.001081 -0.005930 -0.000200 11 H -0.000314 0.000278 -0.000062 -0.000204 0.004069 0.000333 12 C -0.000592 -0.000893 0.000366 0.000226 0.003393 -0.000243 13 H 0.000243 0.000071 0.000030 -0.000077 -0.000183 0.000098 14 H 0.000410 -0.000109 0.000236 -0.000093 -0.000098 -0.000025 15 H -0.000503 -0.000124 0.000129 -0.000231 0.000331 -0.000007 16 O -0.003330 -0.004595 -0.002838 0.018591 -0.002984 -0.010446 17 O 0.003999 0.000426 0.000317 -0.002714 -0.009627 0.000379 18 H -0.003750 -0.000130 -0.000047 -0.000490 -0.000829 0.001271 19 O 0.000378 -0.000220 -0.000147 0.000905 -0.010216 -0.004168 20 O 0.001190 0.000701 0.000323 -0.001608 0.012343 0.013087 7 8 9 10 11 12 1 C 0.007711 -0.000558 -0.000830 0.000103 -0.000314 -0.000592 2 H -0.003462 -0.000868 0.002296 -0.001241 0.000278 -0.000893 3 H -0.004068 0.000592 -0.000060 -0.000669 -0.000062 0.000366 4 H 0.011416 0.000952 -0.001981 0.001081 -0.000204 0.000226 5 C -0.041166 -0.004689 0.009626 -0.005930 0.004069 0.003393 6 H -0.021198 -0.004411 0.003585 -0.000200 0.000333 -0.000243 7 C 0.064732 0.018264 -0.017707 0.005359 -0.003444 -0.007019 8 H 0.018264 -0.008515 0.002862 0.001623 0.000994 -0.001421 9 C -0.017707 0.002862 0.002692 -0.000532 -0.002336 -0.000867 10 H 0.005359 0.001623 -0.000532 -0.001752 0.000420 0.001630 11 H -0.003444 0.000994 -0.002336 0.000420 -0.000627 -0.000118 12 C -0.007019 -0.001421 -0.000867 0.001630 -0.000118 -0.002739 13 H -0.001934 -0.000006 -0.000661 -0.000598 0.000058 0.001734 14 H -0.001612 -0.000503 0.001899 -0.000319 0.001956 0.001733 15 H 0.002292 0.000118 -0.001097 0.000958 -0.000886 -0.000564 16 O -0.012320 -0.000421 0.000633 0.000178 0.000300 0.002253 17 O 0.017236 0.001860 -0.000587 0.000286 -0.000196 -0.000988 18 H 0.003988 0.000108 -0.002007 -0.000019 -0.000278 0.000062 19 O 0.003335 -0.007094 0.003966 -0.000456 0.001517 0.001774 20 O -0.018632 0.001577 0.003227 -0.000353 0.000538 0.000089 13 14 15 16 17 18 1 C 0.000243 0.000410 -0.000503 -0.003330 0.003999 -0.003750 2 H 0.000071 -0.000109 -0.000124 -0.004595 0.000426 -0.000130 3 H 0.000030 0.000236 0.000129 -0.002838 0.000317 -0.000047 4 H -0.000077 -0.000093 -0.000231 0.018591 -0.002714 -0.000490 5 C -0.000183 -0.000098 0.000331 -0.002984 -0.009627 -0.000829 6 H 0.000098 -0.000025 -0.000007 -0.010446 0.000379 0.001271 7 C -0.001934 -0.001612 0.002292 -0.012320 0.017236 0.003988 8 H -0.000006 -0.000503 0.000118 -0.000421 0.001860 0.000108 9 C -0.000661 0.001899 -0.001097 0.000633 -0.000587 -0.002007 10 H -0.000598 -0.000319 0.000958 0.000178 0.000286 -0.000019 11 H 0.000058 0.001956 -0.000886 0.000300 -0.000196 -0.000278 12 C 0.001734 0.001733 -0.000564 0.002253 -0.000988 0.000062 13 H 0.002384 0.001030 -0.001082 -0.000002 -0.000123 0.000227 14 H 0.001030 -0.005776 0.001195 -0.000048 -0.000091 0.000046 15 H -0.001082 0.001195 0.000073 0.000553 -0.000050 0.000170 16 O -0.000002 -0.000048 0.000553 0.271723 -0.072466 -0.004842 17 O -0.000123 -0.000091 -0.000050 -0.072466 0.447281 0.023996 18 H 0.000227 0.000046 0.000170 -0.004842 0.023996 -0.106645 19 O -0.000856 -0.000540 0.000695 -0.022041 0.025956 -0.007046 20 O 0.000054 0.000102 -0.000226 0.018002 -0.073554 0.027142 19 20 1 C 0.000378 0.001190 2 H -0.000220 0.000701 3 H -0.000147 0.000323 4 H 0.000905 -0.001608 5 C -0.010216 0.012343 6 H -0.004168 0.013087 7 C 0.003335 -0.018632 8 H -0.007094 0.001577 9 C 0.003966 0.003227 10 H -0.000456 -0.000353 11 H 0.001517 0.000538 12 C 0.001774 0.000089 13 H -0.000856 0.000054 14 H -0.000540 0.000102 15 H 0.000695 -0.000226 16 O -0.022041 0.018002 17 O 0.025956 -0.073554 18 H -0.007046 0.027142 19 O 0.256707 -0.069874 20 O -0.069874 0.447737 Mulliken charges and spin densities: 1 2 1 C -1.153817 0.000187 2 H 0.339351 -0.001013 3 H 0.299699 0.000035 4 H 0.063418 0.003086 5 C 0.688250 -0.020066 6 H 0.571320 0.009876 7 C 0.284308 0.001772 8 H 0.236121 0.000465 9 C -0.305403 0.002121 10 H 0.180707 -0.000431 11 H 0.248852 0.002000 12 C -0.940631 -0.002184 13 H 0.225587 0.000409 14 H 0.227563 -0.000607 15 H 0.291725 0.001744 16 O -0.370541 0.175899 17 O -0.435068 0.361339 18 H 0.328266 -0.069072 19 O -0.300560 0.172574 20 O -0.479146 0.361865 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.451349 0.002296 5 C 1.259570 -0.010190 7 C 0.520429 0.002237 9 C 0.124155 0.003691 12 C -0.195756 -0.000639 16 O -0.370541 0.175899 17 O -0.106802 0.292267 19 O -0.300560 0.172574 20 O -0.479146 0.361865 APT charges: 1 1 C 0.059744 2 H 0.010074 3 H 0.000916 4 H 0.017155 5 C 0.222210 6 H -0.013688 7 C 0.290654 8 H -0.016407 9 C 0.087749 10 H -0.019108 11 H -0.013820 12 C 0.019369 13 H 0.008504 14 H -0.010117 15 H 0.005962 16 O -0.239736 17 O 0.215307 18 H -0.524949 19 O -0.296256 20 O 0.196438 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087890 5 C 0.208521 7 C 0.274246 9 C 0.054821 12 C 0.023718 16 O -0.239736 17 O -0.309642 19 O -0.296256 20 O 0.196438 Electronic spatial extent (au): = 1184.3965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0917 Y= 1.8661 Z= -2.1479 Tot= 4.2018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0372 YY= -55.7186 ZZ= -54.8797 XY= -1.2283 XZ= 1.0133 YZ= -2.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4921 YY= -0.1734 ZZ= 0.6655 XY= -1.2283 XZ= 1.0133 YZ= -2.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7548 YYY= 6.4505 ZZZ= -2.1383 XYY= 0.6469 XXY= -2.8045 XXZ= -1.5580 XZZ= -1.6640 YZZ= -2.3406 YYZ= -0.0732 XYZ= 3.1966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.7986 YYYY= -515.3133 ZZZZ= -255.4999 XXXY= 5.2334 XXXZ= 2.0804 YYYX= -8.4780 YYYZ= 4.1692 ZZZX= -5.9315 ZZZY= 4.3791 XXYY= -213.0556 XXZZ= -169.0953 YYZZ= -127.4863 XXYZ= -4.0687 YYXZ= -4.3495 ZZXY= 2.0918 N-N= 5.278559485168D+02 E-N=-2.222226734138D+03 KE= 4.949851899083D+02 Exact polarizability: 94.203 -4.644 107.632 -4.184 13.386 80.105 Approx polarizability: 100.308 -1.464 105.251 -3.089 12.861 88.989 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00039 0.44261 0.15793 0.14764 2 H(1) -0.00006 -0.28121 -0.10034 -0.09380 3 H(1) 0.00020 0.91323 0.32586 0.30462 4 H(1) 0.00019 0.86387 0.30825 0.28816 5 C(13) -0.00051 -0.57077 -0.20366 -0.19039 6 H(1) -0.00006 -0.25117 -0.08962 -0.08378 7 C(13) 0.00120 1.34921 0.48143 0.45005 8 H(1) 0.00000 0.00334 0.00119 0.00111 9 C(13) -0.00107 -1.20273 -0.42916 -0.40119 10 H(1) -0.00009 -0.40820 -0.14566 -0.13616 11 H(1) 0.00041 1.83497 0.65476 0.61208 12 C(13) -0.00046 -0.51865 -0.18507 -0.17300 13 H(1) 0.00004 0.18032 0.06434 0.06015 14 H(1) -0.00008 -0.35719 -0.12745 -0.11914 15 H(1) 0.00009 0.41113 0.14670 0.13714 16 O(17) 0.02659 -16.12133 -5.75249 -5.37750 17 O(17) -0.00514 3.11518 1.11157 1.03911 18 H(1) -0.02500 -111.73756 -39.87074 -37.27164 19 O(17) 0.02487 -15.07658 -5.37970 -5.02900 20 O(17) -0.00634 3.84180 1.37085 1.28149 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002083 0.000019 -0.002103 2 Atom 0.002857 -0.000156 -0.002702 3 Atom 0.000055 0.000079 -0.000135 4 Atom -0.001425 0.003372 -0.001948 5 Atom -0.002280 0.000860 0.001421 6 Atom -0.007589 0.000241 0.007348 7 Atom -0.000230 0.004087 -0.003857 8 Atom -0.000702 -0.002923 0.003625 9 Atom 0.004945 -0.000958 -0.003987 10 Atom 0.003030 -0.001428 -0.001602 11 Atom 0.005214 -0.002467 -0.002747 12 Atom 0.004049 -0.001638 -0.002411 13 Atom 0.002913 -0.002431 -0.000482 14 Atom 0.002263 -0.001171 -0.001091 15 Atom 0.004332 -0.002308 -0.002023 16 Atom -0.440523 0.909777 -0.469253 17 Atom -0.698949 1.482830 -0.783881 18 Atom -0.071523 0.079367 -0.007843 19 Atom -0.447208 0.047468 0.399740 20 Atom -0.782297 0.066478 0.715819 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004313 -0.003928 -0.002716 2 Atom 0.003538 -0.001129 -0.000424 3 Atom 0.001842 -0.001827 -0.001456 4 Atom 0.003076 -0.001482 -0.002495 5 Atom 0.004199 -0.006321 -0.004904 6 Atom 0.001539 -0.003220 -0.005507 7 Atom -0.000113 -0.009123 0.000717 8 Atom 0.002563 -0.007273 -0.003131 9 Atom 0.000897 -0.001814 0.000918 10 Atom 0.001166 -0.001629 -0.000036 11 Atom -0.001027 -0.001594 0.000656 12 Atom -0.000066 0.002531 0.000746 13 Atom -0.001860 0.004217 -0.000499 14 Atom -0.000215 0.001061 0.000113 15 Atom 0.000604 0.002897 0.000805 16 Atom -0.318577 -0.018539 -0.000561 17 Atom -0.564968 -0.078527 0.325315 18 Atom -0.040200 -0.023598 0.125517 19 Atom -0.120355 -0.196454 0.655998 20 Atom -0.212789 -0.280185 1.165136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.600 -0.214 -0.200 0.4793 0.0688 0.8749 1 C(13) Bbb -0.0033 -0.445 -0.159 -0.148 -0.5099 0.8332 0.2138 Bcc 0.0078 1.045 0.373 0.348 0.7143 0.5486 -0.4345 Baa -0.0030 -1.606 -0.573 -0.536 0.3581 -0.3132 0.8796 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 -0.4312 0.7801 0.4533 Bcc 0.0054 2.864 1.022 0.955 0.8282 0.5416 -0.1443 Baa -0.0019 -1.040 -0.371 -0.347 0.7853 -0.3432 0.5153 3 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 -0.1077 0.7439 0.6596 Bcc 0.0034 1.829 0.653 0.610 0.6097 0.5735 -0.5472 Baa -0.0032 -1.704 -0.608 -0.569 0.6892 -0.0482 0.7230 4 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.5903 0.5413 0.5988 Bcc 0.0059 3.168 1.130 1.057 0.4202 0.8394 -0.3446 Baa -0.0071 -0.946 -0.338 -0.316 0.8221 -0.0877 0.5625 5 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 -0.2557 0.8259 0.5024 Bcc 0.0105 1.406 0.502 0.469 -0.5087 -0.5569 0.6566 Baa -0.0083 -4.416 -1.576 -1.473 0.9816 -0.0603 0.1811 6 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 -0.0326 0.8819 0.4704 Bcc 0.0110 5.885 2.100 1.963 -0.1880 -0.4677 0.8637 Baa -0.0114 -1.524 -0.544 -0.508 0.6334 -0.0312 0.7732 7 C(13) Bbb 0.0040 0.538 0.192 0.180 0.1469 0.9859 -0.0805 Bcc 0.0073 0.986 0.352 0.329 0.7597 -0.1645 -0.6291 Baa -0.0061 -3.277 -1.169 -1.093 0.8120 -0.0850 0.5774 8 H(1) Bbb -0.0041 -2.212 -0.789 -0.738 -0.1040 0.9524 0.2865 Bcc 0.0103 5.489 1.959 1.831 -0.5743 -0.2927 0.7646 Baa -0.0047 -0.625 -0.223 -0.208 0.2035 -0.2822 0.9375 9 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 -0.0553 0.9527 0.2987 Bcc 0.0054 0.722 0.258 0.241 0.9775 0.1126 -0.1783 Baa -0.0023 -1.215 -0.433 -0.405 0.3509 -0.4467 0.8230 10 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 -0.0468 0.8694 0.4919 Bcc 0.0038 2.021 0.721 0.674 0.9353 0.2111 -0.2841 Baa -0.0033 -1.779 -0.635 -0.594 0.0941 -0.5274 0.8444 11 H(1) Bbb -0.0023 -1.251 -0.446 -0.417 0.2192 0.8383 0.4992 Bcc 0.0057 3.030 1.081 1.011 0.9711 -0.1381 -0.1945 Baa -0.0036 -0.478 -0.170 -0.159 -0.2980 -0.3541 0.8865 12 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 -0.1410 0.9348 0.3261 Bcc 0.0049 0.661 0.236 0.221 0.9441 0.0278 0.3285 Baa -0.0037 -1.996 -0.712 -0.666 -0.5524 -0.5440 0.6316 13 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.1598 0.8128 0.5603 Bcc 0.0061 3.281 1.171 1.094 0.8181 -0.2086 0.5359 Baa -0.0015 -0.795 -0.284 -0.265 -0.2643 -0.4763 0.8386 14 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.0923 0.8781 0.4696 Bcc 0.0026 1.376 0.491 0.459 0.9600 -0.0467 0.2760 Baa -0.0034 -1.825 -0.651 -0.609 -0.2795 -0.4586 0.8435 15 H(1) Bbb -0.0021 -1.134 -0.405 -0.378 -0.2591 0.8820 0.3937 Bcc 0.0055 2.960 1.056 0.987 0.9245 0.1085 0.3653 Baa -0.5186 37.528 13.391 12.518 0.9157 0.2044 0.3461 16 O(17) Bbb -0.4625 33.469 11.943 11.164 -0.3372 -0.0779 0.9382 Bcc 0.9812 -70.997 -25.333 -23.682 -0.2187 0.9758 0.0024 Baa -0.8366 60.538 21.602 20.193 0.9639 0.2483 -0.0964 17 O(17) Bbb -0.8295 60.024 21.418 20.022 0.1264 -0.1079 0.9861 Bcc 1.6662 -120.562 -43.020 -40.215 -0.2345 0.9627 0.1353 Baa -0.0980 -52.295 -18.660 -17.444 -0.2157 -0.5961 0.7734 18 H(1) Bbb -0.0793 -42.306 -15.096 -14.112 0.9591 0.0195 0.2825 Bcc 0.1773 94.602 33.756 31.556 -0.1835 0.8026 0.5675 Baa -0.4983 36.053 12.865 12.026 0.8622 -0.3002 0.4080 19 O(17) Bbb -0.4424 32.014 11.423 10.679 0.4796 0.7430 -0.4669 Bcc 0.9407 -68.067 -24.288 -22.705 -0.1629 0.5982 0.7846 Baa -0.8332 60.287 21.512 20.109 0.9897 0.0867 0.1138 20 O(17) Bbb -0.8184 59.217 21.130 19.753 -0.0002 0.7964 -0.6048 Bcc 1.6515 -119.504 -42.642 -39.862 -0.1431 0.5986 0.7882 --------------------------------------------------------------------------------- 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 ----2448.4437 -12.0843 -8.9437 -0.0011 -0.0010 0.0005 Low frequencies --- 8.2940 83.2182 150.4403 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.3382841 24.9916047 7.3948438 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 -- -2448.4436 83.1685 150.4350 Red. masses -- 1.1313 4.5886 2.3252 Frc consts -- 3.9957 0.0187 0.0310 IR Inten -- 5365.2886 0.6222 0.8877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.17 0.06 -0.04 0.09 2 1 0.00 0.00 0.00 0.01 0.07 -0.25 0.10 -0.09 0.03 3 1 0.01 0.01 0.00 -0.17 -0.04 -0.22 0.00 0.01 0.07 4 1 -0.01 -0.01 0.00 -0.09 -0.01 -0.16 0.08 -0.04 0.17 5 6 -0.01 0.00 0.01 -0.01 -0.04 -0.02 0.03 -0.02 0.05 6 1 0.00 0.01 -0.01 -0.09 -0.10 0.07 0.04 0.03 0.04 7 6 0.01 0.01 -0.01 0.03 0.00 -0.04 -0.02 -0.04 0.02 8 1 0.00 -0.04 0.01 0.16 0.08 -0.06 -0.03 -0.03 0.02 9 6 0.00 0.00 0.00 -0.02 0.00 0.12 -0.02 -0.08 -0.01 10 1 -0.01 0.00 0.00 0.05 -0.06 0.12 0.02 -0.24 -0.21 11 1 0.01 0.00 0.00 -0.02 -0.04 0.22 -0.14 -0.19 0.17 12 6 0.00 0.00 0.00 -0.17 0.11 0.14 0.11 0.23 -0.04 13 1 0.00 0.00 0.00 -0.37 0.27 0.16 -0.02 0.48 0.19 14 1 0.00 0.00 0.00 -0.23 -0.07 0.26 0.09 0.05 -0.08 15 1 0.00 0.00 0.00 -0.02 0.21 0.01 0.36 0.39 -0.23 16 8 0.04 0.01 0.00 0.15 -0.05 0.05 -0.01 -0.07 0.03 17 8 -0.03 -0.03 -0.02 0.14 -0.06 0.21 -0.03 0.00 -0.04 18 1 -0.21 0.79 0.56 0.06 0.02 0.09 -0.05 0.02 -0.06 19 8 -0.03 -0.01 -0.01 -0.02 -0.06 -0.20 -0.06 -0.01 0.00 20 8 0.04 -0.03 -0.01 -0.04 0.09 -0.09 -0.05 0.02 -0.07 4 5 6 A A A Frequencies -- 206.6602 208.2166 237.3302 Red. masses -- 1.4585 2.4182 1.4519 Frc consts -- 0.0367 0.0618 0.0482 IR Inten -- 0.0862 0.6637 0.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.05 -0.11 0.00 -0.08 -0.05 0.05 0.02 2 1 0.06 -0.10 0.07 -0.06 0.09 -0.12 0.27 -0.10 -0.34 3 1 0.14 -0.07 0.06 -0.16 -0.01 -0.11 -0.47 0.42 -0.15 4 1 0.14 -0.02 0.03 -0.16 -0.03 -0.10 -0.05 -0.06 0.55 5 6 0.02 0.00 0.00 -0.01 -0.06 0.01 0.03 -0.01 -0.01 6 1 0.03 0.06 0.01 -0.03 -0.15 0.01 0.02 -0.01 0.01 7 6 -0.03 -0.02 -0.03 0.03 -0.04 0.07 0.02 -0.01 -0.02 8 1 -0.03 -0.02 -0.03 0.07 -0.04 0.07 -0.02 -0.06 -0.01 9 6 -0.03 0.03 -0.02 0.05 -0.02 0.05 0.01 -0.03 -0.01 10 1 -0.06 0.06 -0.03 -0.02 0.02 0.03 0.02 -0.03 0.00 11 1 0.04 0.04 0.02 0.08 0.01 0.01 0.01 -0.03 0.01 12 6 -0.08 0.10 -0.01 0.18 -0.04 0.04 -0.06 0.00 0.00 13 1 0.30 -0.21 -0.05 0.56 -0.32 0.04 -0.04 -0.04 -0.03 14 1 0.00 0.63 0.01 0.27 0.39 -0.09 -0.07 0.06 0.06 15 1 -0.58 -0.07 0.03 -0.18 -0.19 0.13 -0.15 -0.02 -0.02 16 8 0.02 -0.01 0.00 -0.01 -0.04 0.02 0.05 -0.09 -0.01 17 8 0.02 0.00 0.01 -0.03 0.04 0.02 0.02 0.04 -0.05 18 1 0.01 -0.01 0.02 -0.05 0.08 -0.04 -0.02 0.01 -0.01 19 8 -0.01 -0.03 -0.03 -0.06 0.00 0.02 0.00 0.04 0.06 20 8 -0.02 -0.02 0.02 -0.03 0.13 -0.13 0.01 -0.01 0.02 7 8 9 A A A Frequencies -- 270.1681 303.0487 330.6904 Red. masses -- 2.3206 4.7208 2.5876 Frc consts -- 0.0998 0.2554 0.1667 IR Inten -- 0.1244 0.2467 0.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.06 0.16 -0.10 -0.14 0.05 -0.14 -0.02 2 1 0.40 -0.25 -0.44 0.30 -0.21 -0.30 0.13 -0.23 -0.11 3 1 -0.37 0.10 -0.25 -0.01 -0.30 -0.23 -0.07 -0.14 -0.07 4 1 0.24 -0.02 0.36 0.40 0.05 -0.12 0.14 -0.11 0.09 5 6 -0.03 0.04 0.06 -0.03 0.05 0.02 -0.02 -0.08 0.02 6 1 0.00 0.06 0.03 -0.04 0.11 0.05 -0.03 -0.04 0.05 7 6 -0.02 0.04 0.04 -0.07 0.04 0.05 0.00 -0.03 -0.01 8 1 0.03 0.15 0.02 -0.18 -0.09 0.08 0.04 -0.01 -0.01 9 6 -0.02 -0.01 0.03 -0.04 0.10 -0.03 0.04 0.22 0.00 10 1 0.01 -0.07 0.00 -0.07 0.14 0.01 -0.14 0.47 0.14 11 1 -0.09 -0.04 0.03 -0.01 0.13 -0.09 0.32 0.38 -0.16 12 6 0.07 -0.02 0.02 -0.07 -0.01 -0.03 0.03 0.01 0.01 13 1 0.13 -0.05 0.05 -0.15 0.01 -0.09 -0.15 0.08 -0.09 14 1 0.09 0.03 -0.04 -0.09 -0.12 -0.01 -0.01 -0.26 0.00 15 1 0.04 -0.03 0.05 0.01 -0.01 0.03 0.24 0.02 0.13 16 8 -0.09 0.18 0.04 -0.02 -0.06 0.04 0.00 -0.11 0.03 17 8 -0.04 -0.05 0.01 0.01 -0.19 0.06 -0.05 0.12 -0.04 18 1 0.06 -0.03 -0.01 -0.05 -0.05 -0.09 -0.04 0.05 0.03 19 8 0.03 -0.08 -0.11 -0.04 0.18 0.24 -0.01 -0.06 -0.05 20 8 0.01 -0.05 -0.01 0.07 0.03 -0.20 -0.04 0.04 0.05 10 11 12 A A A Frequencies -- 345.9956 365.4646 407.5865 Red. masses -- 3.4277 5.0136 4.1671 Frc consts -- 0.2418 0.3945 0.4079 IR Inten -- 0.2941 3.9633 1.6573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.11 0.07 0.15 -0.11 -0.04 0.09 0.04 2 1 0.03 0.32 -0.13 0.07 0.28 -0.10 -0.05 0.27 0.07 3 1 -0.07 -0.33 -0.16 0.06 -0.07 -0.12 -0.05 0.21 0.05 4 1 -0.04 0.07 -0.44 0.08 0.20 -0.31 -0.26 -0.05 0.04 5 6 0.05 -0.01 0.22 0.04 0.14 0.06 0.09 -0.03 0.07 6 1 0.01 -0.06 0.26 -0.03 0.19 0.16 0.10 -0.03 0.06 7 6 0.03 0.03 0.04 -0.09 0.12 0.01 -0.06 -0.15 0.11 8 1 -0.09 0.17 0.02 0.01 0.17 0.00 -0.17 -0.17 0.12 9 6 0.03 -0.08 -0.09 -0.12 0.06 0.11 -0.01 0.08 -0.05 10 1 0.09 -0.14 -0.10 -0.11 0.05 0.11 -0.27 0.36 0.03 11 1 -0.06 -0.13 -0.04 -0.15 0.07 0.05 0.29 0.24 -0.18 12 6 -0.12 0.01 -0.08 0.12 -0.03 0.09 -0.05 0.02 -0.06 13 1 -0.14 0.01 -0.11 0.27 -0.10 0.16 -0.16 0.07 -0.10 14 1 -0.14 0.11 0.09 0.18 -0.01 -0.17 -0.08 -0.09 0.00 15 1 -0.26 0.02 -0.20 0.19 -0.07 0.23 0.02 0.04 -0.06 16 8 -0.03 -0.06 0.20 0.11 -0.15 0.05 0.08 0.19 0.05 17 8 -0.07 0.10 -0.11 0.09 -0.02 -0.16 0.14 -0.01 -0.07 18 1 0.04 0.02 -0.07 -0.03 -0.08 -0.12 0.10 0.08 -0.15 19 8 0.08 -0.03 -0.02 -0.10 0.04 -0.06 -0.09 -0.18 0.10 20 8 0.08 0.01 0.00 -0.15 -0.23 0.05 -0.05 -0.07 -0.15 13 14 15 A A A Frequencies -- 515.5090 604.9257 671.0627 Red. masses -- 4.1694 5.2193 9.6377 Frc consts -- 0.6528 1.1253 2.5571 IR Inten -- 8.0830 1.4695 3.2984 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.17 -0.05 -0.14 -0.22 0.04 0.06 0.10 -0.02 2 1 0.20 0.35 -0.12 -0.16 -0.32 0.05 -0.01 -0.16 0.03 3 1 0.02 0.12 -0.11 -0.11 -0.23 0.06 0.18 0.11 0.03 4 1 0.03 0.13 -0.13 -0.08 -0.20 0.08 0.25 0.21 0.05 5 6 0.17 0.03 0.01 -0.03 -0.10 0.05 -0.09 0.10 -0.12 6 1 0.25 0.00 -0.12 -0.09 -0.23 0.10 -0.14 0.07 -0.06 7 6 0.13 -0.05 0.01 0.12 0.11 -0.04 0.02 0.01 0.00 8 1 0.12 -0.03 0.01 0.16 0.21 -0.06 0.01 -0.11 0.03 9 6 0.22 -0.02 -0.05 0.22 -0.01 -0.03 0.13 -0.01 -0.02 10 1 0.08 0.17 0.04 0.28 -0.06 -0.03 0.19 -0.10 -0.06 11 1 0.41 0.08 -0.13 0.14 -0.05 -0.02 0.02 -0.07 0.03 12 6 0.00 0.01 -0.03 0.01 0.01 0.00 0.02 0.00 0.01 13 1 -0.16 0.06 -0.13 -0.12 0.02 -0.14 -0.08 0.00 -0.10 14 1 -0.07 0.00 0.26 -0.05 0.04 0.30 -0.03 0.00 0.21 15 1 -0.11 0.04 -0.17 -0.14 0.00 -0.09 -0.09 -0.01 -0.04 16 8 -0.12 -0.04 -0.04 0.04 0.14 0.08 0.00 -0.06 0.01 17 8 -0.12 -0.13 0.09 0.10 -0.01 -0.06 -0.14 0.39 0.31 18 1 -0.14 -0.05 0.07 -0.03 0.05 -0.14 -0.18 -0.09 0.15 19 8 -0.11 0.00 -0.02 -0.10 0.24 -0.02 0.02 -0.07 0.06 20 8 -0.17 0.01 0.08 -0.16 -0.17 -0.02 0.03 -0.40 -0.29 16 17 18 A A A Frequencies -- 713.3837 783.3767 807.5696 Red. masses -- 3.2222 2.2130 1.6386 Frc consts -- 0.9661 0.8002 0.6296 IR Inten -- 2.5976 0.1650 6.0433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 -0.05 0.01 -0.01 -0.03 0.01 2 1 -0.06 -0.29 0.02 0.05 0.20 -0.01 0.01 -0.03 -0.02 3 1 0.05 -0.10 0.03 -0.08 0.04 -0.03 -0.05 -0.08 -0.01 4 1 0.26 0.19 0.04 -0.25 -0.20 -0.03 0.03 0.00 0.00 5 6 -0.17 0.12 -0.01 0.14 -0.10 0.03 -0.01 0.01 0.02 6 1 -0.18 0.04 -0.02 0.25 -0.16 -0.14 0.06 -0.07 -0.08 7 6 0.01 0.12 0.19 0.05 0.09 0.14 0.01 0.07 0.14 8 1 0.01 0.10 0.20 0.16 0.18 0.12 0.09 0.19 0.12 9 6 0.14 0.03 -0.03 -0.09 0.11 0.02 -0.04 -0.09 0.03 10 1 0.28 -0.22 -0.24 0.03 -0.19 -0.26 -0.23 0.27 0.32 11 1 -0.23 -0.13 0.07 -0.41 -0.08 0.22 0.16 0.16 -0.41 12 6 0.01 0.00 -0.04 -0.03 0.02 -0.08 -0.02 -0.03 -0.06 13 1 -0.17 -0.04 -0.32 -0.03 -0.13 -0.31 0.02 0.18 0.31 14 1 -0.08 -0.02 0.31 -0.04 -0.13 -0.18 0.01 0.20 -0.03 15 1 -0.19 -0.06 -0.03 0.00 -0.11 0.22 -0.03 0.15 -0.47 16 8 0.04 -0.06 -0.08 -0.01 -0.01 -0.09 0.01 -0.02 -0.09 17 8 0.07 -0.03 -0.06 -0.02 0.02 0.05 0.02 0.02 0.02 18 1 0.03 -0.01 0.02 -0.05 -0.01 0.02 -0.02 -0.03 0.04 19 8 -0.04 -0.17 0.04 0.00 0.02 -0.01 0.01 0.02 -0.03 20 8 -0.04 0.07 0.03 -0.01 -0.04 -0.01 0.01 -0.02 0.00 19 20 21 A A A Frequencies -- 875.3164 892.2069 940.5604 Red. masses -- 2.1653 1.0704 1.9669 Frc consts -- 0.9775 0.5020 1.0252 IR Inten -- 7.4159 73.4369 13.7221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.11 0.00 0.00 0.00 -0.04 0.03 0.04 2 1 0.24 0.33 -0.18 0.00 -0.01 0.00 0.05 -0.14 -0.07 3 1 -0.43 -0.51 -0.11 -0.01 -0.02 0.00 -0.07 -0.27 -0.01 4 1 -0.04 0.04 -0.25 0.01 0.01 -0.01 0.27 0.24 -0.04 5 6 -0.01 0.03 0.15 -0.01 0.01 -0.01 -0.03 0.03 0.03 6 1 0.14 0.28 0.00 0.02 0.06 -0.04 -0.04 -0.08 0.02 7 6 -0.05 -0.01 -0.10 -0.01 -0.02 0.02 0.17 0.00 -0.08 8 1 -0.22 0.00 -0.08 0.01 -0.01 0.01 0.27 -0.09 -0.07 9 6 0.03 0.00 -0.05 0.00 0.00 0.00 -0.03 0.01 0.10 10 1 0.09 -0.03 -0.03 -0.02 0.00 -0.02 0.15 -0.02 0.26 11 1 0.05 -0.02 0.02 0.00 0.00 0.00 0.08 0.00 0.21 12 6 0.02 0.00 0.08 0.00 0.00 0.00 -0.09 0.00 -0.12 13 1 0.01 -0.02 0.05 -0.01 0.00 -0.02 0.16 -0.05 0.06 14 1 0.02 -0.02 0.10 0.00 0.00 0.02 0.01 -0.01 -0.61 15 1 0.02 -0.01 0.10 -0.01 0.00 -0.01 0.17 0.02 0.01 16 8 0.01 0.01 -0.17 0.00 -0.01 -0.01 0.00 0.01 0.00 17 8 0.02 0.02 0.04 -0.01 -0.01 0.04 0.01 0.00 0.00 18 1 -0.03 -0.01 0.02 0.02 0.59 -0.79 0.00 0.04 -0.07 19 8 0.00 -0.02 0.02 0.03 0.00 -0.01 -0.02 -0.05 0.06 20 8 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.03 0.00 0.00 22 23 24 A A A Frequencies -- 974.6748 1041.1124 1079.6799 Red. masses -- 2.1229 1.7794 1.7795 Frc consts -- 1.1882 1.1364 1.2222 IR Inten -- 22.8103 4.4097 17.4780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.04 0.03 -0.09 0.04 -0.06 0.00 0.07 2 1 -0.07 0.09 0.08 0.10 0.36 -0.01 0.10 -0.06 -0.11 3 1 0.07 0.24 0.01 -0.22 0.00 -0.07 -0.17 -0.33 -0.02 4 1 -0.27 -0.27 0.06 -0.36 -0.29 -0.12 0.13 0.15 -0.12 5 6 0.05 -0.02 -0.02 -0.02 0.09 -0.10 0.07 0.03 -0.10 6 1 0.04 0.05 0.01 0.01 0.52 -0.03 0.09 0.01 -0.13 7 6 0.03 0.18 -0.10 -0.06 -0.01 0.00 0.10 0.01 -0.04 8 1 -0.20 0.19 -0.08 0.16 -0.20 0.02 0.37 -0.13 -0.03 9 6 0.01 0.04 -0.07 0.05 0.02 0.13 -0.12 0.03 -0.04 10 1 0.38 -0.06 0.24 0.15 -0.04 0.18 -0.23 0.01 -0.22 11 1 -0.23 0.02 -0.20 -0.03 -0.01 0.13 -0.33 0.06 -0.29 12 6 -0.03 -0.05 0.07 0.01 -0.03 -0.12 0.07 -0.03 0.05 13 1 0.11 0.08 0.41 -0.06 0.03 -0.12 -0.14 0.10 0.00 14 1 0.05 0.16 -0.10 -0.01 0.04 0.03 0.00 0.06 0.39 15 1 0.08 0.09 -0.16 -0.08 0.01 -0.27 -0.16 0.00 -0.16 16 8 0.01 0.00 0.02 -0.01 -0.01 0.06 -0.02 0.00 0.07 17 8 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 18 1 0.01 0.06 -0.14 0.02 -0.02 0.05 0.01 0.04 0.03 19 8 -0.02 -0.12 0.09 0.00 0.00 -0.01 0.00 -0.04 0.03 20 8 -0.03 0.02 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 1098.3868 1115.7705 1151.7582 Red. masses -- 2.4523 3.0777 2.9055 Frc consts -- 1.7431 2.2575 2.2709 IR Inten -- 18.3242 38.3052 16.3192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.02 -0.04 -0.08 -0.04 -0.08 0.03 0.03 2 1 -0.06 -0.20 -0.04 -0.17 -0.15 0.09 -0.01 -0.24 -0.07 3 1 -0.15 -0.24 -0.02 0.03 0.05 0.01 -0.01 -0.26 0.03 4 1 -0.03 -0.03 -0.06 -0.14 -0.17 0.09 0.21 0.22 0.00 5 6 0.14 0.16 -0.13 0.05 0.13 0.05 0.10 -0.02 -0.02 6 1 0.21 0.14 -0.23 0.03 0.21 0.09 0.07 -0.07 0.01 7 6 -0.01 0.01 0.11 0.07 0.07 -0.05 -0.10 -0.07 0.06 8 1 -0.32 0.01 0.12 0.11 0.09 -0.05 -0.26 -0.29 0.11 9 6 0.05 -0.06 -0.10 -0.05 -0.11 0.03 0.05 0.11 0.01 10 1 0.00 0.04 -0.02 -0.38 0.12 -0.06 0.36 -0.12 0.07 11 1 0.27 -0.03 0.03 0.32 0.03 -0.01 -0.27 -0.02 0.09 12 6 -0.09 0.05 0.06 0.04 0.07 -0.01 -0.02 -0.08 -0.02 13 1 0.19 -0.11 0.13 -0.07 -0.06 -0.34 0.01 0.09 0.26 14 1 0.00 -0.09 -0.40 -0.03 -0.17 0.11 0.02 0.18 -0.02 15 1 0.21 0.00 0.38 -0.08 -0.09 0.24 0.02 0.07 -0.30 16 8 -0.05 -0.03 0.06 0.17 0.03 -0.03 0.20 0.05 0.00 17 8 0.03 0.00 0.00 -0.17 -0.03 0.01 -0.19 -0.04 -0.01 18 1 -0.01 0.06 0.11 0.10 -0.29 -0.24 0.02 -0.18 -0.02 19 8 0.02 -0.01 -0.03 -0.13 -0.04 0.01 0.04 0.04 -0.05 20 8 -0.02 0.00 0.00 0.11 0.00 0.03 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1161.0364 1172.2609 1211.5063 Red. masses -- 5.7882 2.2872 2.1217 Frc consts -- 4.5971 1.8518 1.8348 IR Inten -- 16.9334 15.5684 3.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.03 -0.09 -0.01 -0.06 -0.04 -0.06 -0.10 2 1 -0.07 0.12 0.10 -0.20 -0.41 0.03 -0.28 -0.21 0.15 3 1 0.01 0.19 -0.02 0.16 -0.06 0.06 0.18 0.19 0.03 4 1 -0.20 -0.20 0.04 0.12 0.08 0.15 -0.08 -0.14 0.21 5 6 -0.08 0.07 0.05 0.16 0.04 0.05 0.04 0.13 0.14 6 1 -0.11 0.23 0.14 0.19 -0.05 0.01 0.04 0.35 0.20 7 6 0.05 -0.02 0.01 -0.09 0.03 -0.09 0.06 -0.11 0.01 8 1 0.31 0.07 -0.02 -0.36 0.19 -0.10 0.30 -0.32 0.03 9 6 -0.05 -0.08 -0.02 -0.03 -0.01 0.13 0.00 0.08 -0.04 10 1 -0.35 0.08 -0.16 0.06 0.01 0.27 0.00 -0.07 -0.28 11 1 0.13 0.00 -0.08 0.10 0.02 0.18 -0.19 -0.01 0.02 12 6 0.00 0.04 0.02 0.08 0.00 -0.08 -0.03 -0.06 0.03 13 1 0.01 -0.05 -0.11 -0.16 0.05 -0.29 0.02 0.06 0.27 14 1 -0.02 -0.11 0.00 -0.01 -0.02 0.28 0.02 0.15 -0.04 15 1 0.00 -0.04 0.20 -0.18 -0.05 -0.15 0.06 0.05 -0.16 16 8 0.13 0.02 -0.02 -0.08 -0.02 -0.02 -0.06 -0.02 -0.05 17 8 -0.11 -0.04 -0.03 0.05 0.01 0.01 0.04 0.01 0.02 18 1 -0.13 0.11 0.25 -0.05 0.12 0.09 -0.03 -0.01 0.03 19 8 0.37 0.00 0.09 0.06 -0.03 0.04 -0.02 0.02 -0.03 20 8 -0.33 0.03 -0.08 -0.04 0.01 -0.02 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1303.6647 1322.9895 1371.7905 Red. masses -- 1.1424 1.3198 1.4316 Frc consts -- 1.1439 1.3611 1.5872 IR Inten -- 2.1613 0.8752 13.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.03 -0.01 -0.03 0.01 0.01 2 1 0.02 0.00 -0.02 -0.01 -0.12 -0.06 0.07 -0.03 -0.10 3 1 -0.02 0.00 0.00 0.08 -0.06 0.04 0.10 -0.04 0.06 4 1 0.00 0.01 -0.04 0.08 0.09 0.02 0.05 0.06 -0.02 5 6 0.00 0.01 -0.03 0.05 -0.07 -0.02 0.05 -0.09 -0.04 6 1 0.03 -0.02 -0.08 -0.01 0.42 0.17 -0.26 0.29 0.47 7 6 -0.02 -0.01 -0.01 -0.10 -0.04 0.01 0.01 0.11 -0.01 8 1 0.08 0.57 -0.12 0.56 0.44 -0.11 -0.24 -0.32 0.08 9 6 0.02 0.04 0.01 0.05 -0.02 -0.01 0.07 -0.02 0.08 10 1 -0.25 -0.03 -0.43 0.13 0.00 0.12 -0.39 0.05 -0.40 11 1 0.29 -0.04 0.43 -0.18 0.01 -0.29 -0.03 0.02 -0.10 12 6 -0.02 -0.08 0.00 -0.03 0.04 0.00 -0.03 -0.01 0.01 13 1 -0.01 0.05 0.20 0.09 -0.06 -0.03 0.01 -0.07 -0.03 14 1 0.02 0.14 -0.02 -0.03 -0.07 -0.06 0.01 0.02 -0.17 15 1 0.05 0.04 -0.21 0.06 0.00 0.15 0.06 0.06 -0.11 16 8 0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 -0.02 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.01 0.01 -0.02 0.01 0.04 0.00 0.02 -0.01 19 8 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.01 -0.01 -0.01 20 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1389.8290 1399.6314 1407.6327 Red. masses -- 1.2299 1.4968 1.4416 Frc consts -- 1.3997 1.7276 1.6830 IR Inten -- 3.6567 2.1644 0.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.04 -0.04 0.00 -0.04 0.01 -0.01 2 1 0.02 -0.09 0.03 0.07 0.16 -0.09 0.05 0.02 -0.10 3 1 -0.14 -0.15 -0.06 0.10 0.21 0.08 0.16 0.04 0.07 4 1 -0.18 -0.11 -0.06 0.18 0.12 -0.07 0.12 0.11 0.03 5 6 0.06 0.04 -0.05 -0.02 -0.01 -0.04 -0.01 -0.11 0.00 6 1 -0.51 -0.23 0.63 -0.09 0.41 0.15 0.13 0.50 -0.03 7 6 0.01 -0.02 0.03 0.14 -0.11 0.04 0.01 0.08 0.04 8 1 0.08 0.08 0.01 -0.53 0.45 -0.01 0.15 -0.27 0.10 9 6 -0.05 0.01 -0.05 -0.05 0.02 0.00 -0.08 0.00 -0.10 10 1 0.16 -0.02 0.17 0.08 0.00 0.15 0.12 0.02 0.19 11 1 0.15 -0.02 0.18 -0.14 0.00 -0.03 0.39 -0.06 0.46 12 6 0.02 -0.01 -0.01 0.03 0.01 0.03 0.03 -0.02 -0.02 13 1 -0.02 0.08 0.08 -0.11 0.00 -0.15 -0.01 0.11 0.14 14 1 0.00 0.01 0.11 0.04 -0.04 -0.10 -0.01 0.02 0.20 15 1 -0.04 -0.06 0.07 -0.13 0.02 -0.12 -0.04 -0.08 0.08 16 8 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.05 -0.02 -0.01 -0.01 0.03 0.01 -0.02 0.01 19 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1427.5540 1437.4033 1486.9028 Red. masses -- 1.3405 1.2528 1.0647 Frc consts -- 1.6095 1.5251 1.3869 IR Inten -- 10.8782 6.5907 12.4807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.03 0.01 0.02 -0.01 -0.03 0.02 0.00 2 1 0.21 0.39 -0.22 -0.01 -0.03 0.00 0.27 0.01 -0.31 3 1 0.20 0.49 0.19 0.03 -0.12 0.00 0.41 -0.19 0.18 4 1 0.36 0.21 -0.20 -0.07 -0.05 0.09 -0.23 -0.15 0.14 5 6 0.04 0.06 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 6 1 -0.10 -0.32 0.10 0.01 -0.04 -0.01 0.00 -0.05 -0.04 7 6 -0.06 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 8 1 0.23 -0.10 -0.01 0.20 -0.07 0.01 -0.03 0.02 0.00 9 6 0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.04 0.01 0.04 10 1 0.03 0.00 0.02 0.10 -0.03 0.07 0.23 -0.36 -0.22 11 1 0.04 -0.01 0.03 0.15 -0.01 0.10 0.30 0.23 -0.27 12 6 0.00 0.00 0.01 0.03 0.00 0.13 0.00 0.01 -0.01 13 1 0.03 -0.05 -0.02 -0.29 -0.12 -0.46 0.05 0.04 0.10 14 1 0.00 -0.03 -0.01 0.16 0.01 -0.51 -0.02 -0.12 0.00 15 1 0.01 0.03 -0.04 -0.18 0.18 -0.44 -0.11 -0.04 0.02 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 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 40 41 42 A A A Frequencies -- 1496.3894 1507.2711 1514.9594 Red. masses -- 1.0482 1.0402 1.0688 Frc consts -- 1.3829 1.3923 1.4452 IR Inten -- 6.5692 7.3048 4.9630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 1 0.11 0.28 -0.12 0.09 -0.04 -0.11 -0.25 0.28 0.28 3 1 0.29 -0.36 0.10 0.10 0.00 0.05 -0.23 -0.07 -0.13 4 1 -0.04 -0.11 0.45 -0.08 -0.04 -0.03 0.27 0.11 0.24 5 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.02 6 1 -0.05 -0.08 0.01 0.00 0.00 -0.01 -0.03 0.04 0.05 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 8 1 -0.01 0.04 -0.01 -0.02 0.01 0.00 -0.02 0.00 0.01 9 6 0.02 0.00 -0.03 -0.02 -0.02 0.00 -0.05 0.01 0.02 10 1 -0.18 0.28 0.17 0.04 -0.04 0.06 0.19 -0.27 -0.12 11 1 -0.24 -0.18 0.23 0.03 0.02 -0.06 0.26 0.17 -0.13 12 6 -0.01 0.01 0.00 -0.02 -0.04 0.00 -0.02 0.01 0.01 13 1 0.21 -0.18 -0.03 -0.21 -0.08 -0.32 0.26 -0.27 -0.11 14 1 -0.06 -0.10 0.16 0.05 0.62 0.16 -0.07 -0.08 0.21 15 1 0.12 0.10 -0.13 0.58 0.09 0.16 0.21 0.16 -0.19 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 0.00 0.00 0.00 0.00 0.01 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 -- 1518.8482 1731.7685 3042.4854 Red. masses -- 1.0506 1.0358 1.0822 Frc consts -- 1.4280 1.8303 5.9024 IR Inten -- 7.9322 75.1965 18.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.12 0.41 0.14 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.01 -0.20 -0.03 0.00 0.00 0.00 0.01 0.00 -0.03 4 1 0.22 0.04 0.40 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.03 -0.03 0.02 -0.01 -0.01 0.01 -0.08 0.01 -0.06 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.08 8 1 0.01 0.02 0.00 0.00 0.01 0.00 0.05 0.15 0.93 9 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.00 -0.03 -0.05 0.00 0.00 0.00 0.10 0.13 -0.08 11 1 0.01 0.02 -0.08 0.00 0.00 0.00 0.06 -0.20 -0.08 12 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.36 0.34 0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.23 -0.22 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 -0.21 0.32 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.97 0.16 0.15 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 -- 3065.3347 3066.5896 3068.9295 Red. masses -- 1.0427 1.0436 1.0507 Frc consts -- 5.7728 5.7824 5.8304 IR Inten -- 6.2687 31.9447 21.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 2 1 -0.31 0.03 -0.29 -0.02 0.00 -0.01 -0.19 0.02 -0.18 3 1 -0.23 -0.03 0.52 0.00 0.00 0.01 -0.16 -0.02 0.35 4 1 0.24 -0.36 -0.08 0.01 -0.01 0.00 0.16 -0.25 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.05 0.01 -0.04 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 8 1 -0.01 -0.02 -0.10 0.01 0.02 0.14 0.02 0.03 0.21 9 6 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.03 -0.01 -0.03 10 1 0.18 0.23 -0.14 -0.20 -0.24 0.15 -0.24 -0.30 0.19 11 1 0.09 -0.30 -0.11 -0.10 0.32 0.12 -0.14 0.45 0.17 12 6 0.00 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 0.02 13 1 -0.08 -0.11 0.06 -0.22 -0.29 0.18 0.13 0.18 -0.11 14 1 0.13 -0.02 0.03 0.58 -0.09 0.11 -0.24 0.04 -0.05 15 1 -0.05 0.17 0.07 -0.13 0.40 0.17 0.08 -0.26 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3100.6835 3105.7420 3136.7606 Red. masses -- 1.1020 1.0870 1.1018 Frc consts -- 6.2424 6.1773 6.3871 IR Inten -- 9.4004 5.9541 26.5179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 2 1 0.01 0.00 0.01 -0.12 0.02 -0.11 0.11 -0.01 0.10 3 1 0.00 0.00 0.00 0.02 0.00 -0.04 -0.08 -0.01 0.16 4 1 -0.02 0.03 0.01 -0.03 0.04 0.01 -0.03 0.05 0.00 5 6 0.00 0.00 0.00 -0.07 0.01 -0.05 0.00 0.00 0.00 6 1 -0.02 0.00 -0.01 0.76 -0.14 0.59 0.02 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.01 0.02 0.11 0.00 0.00 -0.01 9 6 -0.02 -0.09 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.42 0.49 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.20 0.57 0.23 -0.01 0.03 0.01 0.04 -0.12 -0.05 12 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.07 0.05 0.02 13 1 -0.09 -0.11 0.07 0.00 0.01 0.00 0.07 0.13 -0.07 14 1 0.03 0.00 0.01 0.00 0.00 0.00 0.66 -0.10 0.14 15 1 0.04 -0.12 -0.05 0.00 -0.01 0.00 0.17 -0.58 -0.25 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 0.01 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 -- 3142.0463 3150.5615 3159.1018 Red. masses -- 1.1003 1.1022 1.1027 Frc consts -- 6.4004 6.4460 6.4838 IR Inten -- 11.8406 16.2646 9.9521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.01 -0.01 0.01 -0.07 0.04 -0.04 2 1 0.26 -0.03 0.22 -0.09 0.01 -0.09 0.55 -0.04 0.51 3 1 -0.29 -0.05 0.63 0.00 0.00 0.00 -0.05 0.00 0.08 4 1 -0.31 0.49 0.08 -0.07 0.12 0.03 0.31 -0.49 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.05 -0.01 0.04 -0.03 0.01 -0.02 0.13 -0.02 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 10 1 -0.02 -0.02 0.01 0.08 0.10 -0.07 0.03 0.03 -0.02 11 1 0.00 0.01 0.01 -0.03 0.10 0.04 -0.01 0.04 0.01 12 6 0.02 -0.01 0.00 -0.05 -0.08 0.01 0.00 -0.02 0.00 13 1 -0.03 -0.05 0.03 0.44 0.59 -0.38 0.07 0.09 -0.06 14 1 -0.15 0.02 -0.03 0.24 -0.05 0.05 -0.02 0.00 0.00 15 1 -0.03 0.12 0.05 -0.13 0.37 0.17 -0.04 0.14 0.06 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 913.666011195.793091586.08681 X 0.99964 -0.01112 0.02436 Y 0.01243 0.99846 -0.05410 Z -0.02373 0.05438 0.99824 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09480 0.07243 0.05461 Rotational constants (GHZ): 1.97527 1.50924 1.13786 1 imaginary frequencies ignored. Zero-point vibrational energy 425115.3 (Joules/Mol) 101.60500 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.66 216.44 297.34 299.58 341.46 (Kelvin) 388.71 436.02 475.79 497.81 525.82 586.43 741.70 870.35 965.51 1026.40 1127.10 1161.91 1259.38 1283.69 1353.25 1402.34 1497.93 1553.42 1580.33 1605.34 1657.12 1670.47 1686.62 1743.09 1875.68 1903.48 1973.70 1999.65 2013.75 2025.27 2053.93 2068.10 2139.32 2152.97 2168.62 2179.69 2185.28 2491.63 4377.45 4410.33 4412.13 4415.50 4461.19 4468.46 4513.09 4520.70 4532.95 4545.24 Zero-point correction= 0.161918 (Hartree/Particle) Thermal correction to Energy= 0.171270 Thermal correction to Enthalpy= 0.172214 Thermal correction to Gibbs Free Energy= 0.127482 Sum of electronic and zero-point Energies= -497.667789 Sum of electronic and thermal Energies= -497.658437 Sum of electronic and thermal Enthalpies= -497.657493 Sum of electronic and thermal Free Energies= -497.702226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.474 35.381 94.148 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 28.940 Vibrational 105.696 29.419 23.217 Vibration 1 0.600 1.961 3.815 Vibration 2 0.618 1.902 2.667 Vibration 3 0.641 1.830 2.073 Vibration 4 0.642 1.828 2.059 Vibration 5 0.656 1.784 1.823 Vibration 6 0.674 1.728 1.595 Vibration 7 0.694 1.668 1.400 Vibration 8 0.713 1.614 1.257 Vibration 9 0.724 1.583 1.184 Vibration 10 0.739 1.543 1.099 Vibration 11 0.772 1.454 0.935 Vibration 12 0.871 1.216 0.620 Vibration 13 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.230513D-58 -58.637305 -135.017385 Total V=0 0.691173D+16 15.839587 36.471997 Vib (Bot) 0.396424D-72 -72.401840 -166.711398 Vib (Bot) 1 0.247498D+01 0.393572 0.906233 Vib (Bot) 2 0.134771D+01 0.129598 0.298410 Vib (Bot) 3 0.962354D+00 -0.016665 -0.038373 Vib (Bot) 4 0.954572D+00 -0.020191 -0.046492 Vib (Bot) 5 0.827195D+00 -0.082392 -0.189715 Vib (Bot) 6 0.715277D+00 -0.145526 -0.335086 Vib (Bot) 7 0.626464D+00 -0.203104 -0.467663 Vib (Bot) 8 0.564779D+00 -0.248122 -0.571321 Vib (Bot) 9 0.534623D+00 -0.271952 -0.626194 Vib (Bot) 10 0.499694D+00 -0.301296 -0.693760 Vib (Bot) 11 0.434855D+00 -0.361655 -0.832742 Vib (Bot) 12 0.314403D+00 -0.502513 -1.157080 Vib (Bot) 13 0.245588D+00 -0.609792 -1.404098 Vib (V=0) 0.118865D+03 2.075052 4.777984 Vib (V=0) 1 0.302498D+01 0.480723 1.106905 Vib (V=0) 2 0.193748D+01 0.287236 0.661386 Vib (V=0) 3 0.158449D+01 0.199890 0.460264 Vib (V=0) 4 0.157759D+01 0.197995 0.455901 Vib (V=0) 5 0.146657D+01 0.166302 0.382924 Vib (V=0) 6 0.137271D+01 0.137578 0.316786 Vib (V=0) 7 0.130153D+01 0.114456 0.263544 Vib (V=0) 8 0.125430D+01 0.098403 0.226581 Vib (V=0) 9 0.123200D+01 0.090610 0.208638 Vib (V=0) 10 0.120689D+01 0.081668 0.188047 Vib (V=0) 11 0.116265D+01 0.065447 0.150698 Vib (V=0) 12 0.109063D+01 0.037679 0.086760 Vib (V=0) 13 0.105706D+01 0.024099 0.055490 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.471229D+06 5.673232 13.063099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002882 0.000000106 0.000000445 2 1 -0.000003298 0.000000533 0.000002147 3 1 -0.000001364 0.000001186 0.000001294 4 1 -0.000005150 -0.000000915 -0.000000364 5 6 -0.000000352 -0.000001642 -0.000002990 6 1 -0.000000100 -0.000002950 -0.000002427 7 6 0.000004302 0.000001288 0.000000186 8 1 0.000004119 -0.000000279 -0.000000224 9 6 0.000002074 0.000003394 0.000002167 10 1 0.000000611 0.000005309 0.000003145 11 1 0.000005477 0.000003782 0.000001927 12 6 0.000000889 0.000003243 0.000003218 13 1 -0.000000160 0.000002171 0.000001525 14 1 -0.000000484 0.000003775 0.000004015 15 1 -0.000004831 0.000002505 0.000001364 16 8 0.000003975 0.000002120 -0.000000159 17 8 -0.000010038 -0.000008626 -0.000001946 18 1 0.000001355 -0.000000769 -0.000006603 19 8 0.000007975 -0.000005805 -0.000003003 20 8 -0.000002118 -0.000008427 -0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010038 RMS 0.000003557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008089 RMS 0.000001612 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 --- -0.15772 0.00174 0.00186 0.00291 0.00380 Eigenvalues --- 0.01035 0.02312 0.03375 0.03555 0.03820 Eigenvalues --- 0.03958 0.04275 0.04442 0.04507 0.04594 Eigenvalues --- 0.04611 0.05354 0.06091 0.07216 0.07548 Eigenvalues --- 0.07840 0.09206 0.10231 0.11810 0.12341 Eigenvalues --- 0.12480 0.13507 0.14952 0.15050 0.16252 Eigenvalues --- 0.17642 0.18531 0.21444 0.23325 0.23523 Eigenvalues --- 0.26261 0.26837 0.27073 0.28114 0.29905 Eigenvalues --- 0.30619 0.31790 0.33134 0.33487 0.34078 Eigenvalues --- 0.34207 0.34247 0.34429 0.34532 0.34626 Eigenvalues --- 0.35027 0.35129 0.36652 0.45440 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65311 -0.65097 0.24304 -0.23284 0.07779 R7 D43 D46 A35 A34 1 -0.06964 0.06743 0.05922 0.05298 0.04092 Angle between quadratic step and forces= 77.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R2 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R3 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85689 0.00000 0.00000 0.00000 0.00000 2.85690 R5 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R6 2.90072 0.00000 0.00000 0.00000 0.00000 2.90072 R7 2.74142 0.00000 0.00000 0.00000 0.00000 2.74142 R8 2.06784 0.00000 0.00000 0.00000 0.00000 2.06784 R9 2.87527 0.00000 0.00000 0.00000 0.00000 2.87528 R10 2.73227 0.00000 0.00000 0.00000 0.00000 2.73227 R11 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R12 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R13 2.88318 0.00000 0.00000 0.00000 0.00000 2.88318 R14 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R15 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R16 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R17 2.56555 0.00001 0.00000 0.00002 0.00002 2.56557 R18 2.21349 0.00000 0.00000 0.00001 0.00001 2.21350 R19 2.26601 0.00000 0.00000 -0.00001 -0.00001 2.26600 R20 2.56035 0.00001 0.00000 0.00002 0.00002 2.56037 A1 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A2 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A3 1.95330 0.00000 0.00000 -0.00001 -0.00001 1.95329 A4 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A5 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A6 1.91698 0.00000 0.00000 0.00000 0.00000 1.91699 A7 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A8 2.01957 0.00000 0.00000 -0.00003 -0.00003 2.01954 A9 1.90434 0.00000 0.00000 -0.00001 -0.00001 1.90433 A10 1.90683 0.00000 0.00000 0.00001 0.00001 1.90684 A11 1.84821 0.00000 0.00000 0.00000 0.00000 1.84821 A12 1.86554 0.00000 0.00000 0.00002 0.00002 1.86557 A13 1.90036 0.00000 0.00000 -0.00001 -0.00001 1.90035 A14 2.04573 0.00000 0.00000 -0.00003 -0.00003 2.04570 A15 1.89152 0.00000 0.00000 0.00004 0.00004 1.89156 A16 1.90646 0.00000 0.00000 0.00000 0.00000 1.90646 A17 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A18 1.82741 0.00000 0.00000 0.00000 0.00000 1.82741 A19 1.87854 0.00000 0.00000 -0.00001 -0.00001 1.87853 A20 1.86796 0.00000 0.00000 0.00001 0.00001 1.86797 A21 2.02005 0.00000 0.00000 -0.00001 -0.00001 2.02004 A22 1.85172 0.00000 0.00000 0.00000 0.00000 1.85172 A23 1.92944 0.00000 0.00000 0.00000 0.00000 1.92943 A24 1.90794 0.00000 0.00000 0.00001 0.00001 1.90795 A25 1.93680 0.00000 0.00000 0.00000 0.00000 1.93680 A26 1.91721 0.00000 0.00000 0.00000 0.00000 1.91721 A27 1.96042 0.00000 0.00000 -0.00001 -0.00001 1.96041 A28 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A29 1.87265 0.00000 0.00000 -0.00001 -0.00001 1.87264 A30 1.88497 0.00000 0.00000 0.00002 0.00002 1.88498 A31 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A32 1.77401 0.00000 0.00000 0.00000 0.00000 1.77401 A33 2.81320 0.00000 0.00000 0.00007 0.00007 2.81327 A34 1.95382 0.00000 0.00000 0.00001 0.00001 1.95383 A35 1.80809 0.00000 0.00000 0.00002 0.00002 1.80811 D1 3.01741 0.00000 0.00000 0.00000 0.00000 3.01741 D2 -1.10192 0.00000 0.00000 0.00000 0.00000 -1.10192 D3 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D4 -1.16775 0.00000 0.00000 -0.00001 -0.00001 -1.16776 D5 0.99610 0.00000 0.00000 -0.00001 -0.00001 0.99609 D6 3.09985 0.00000 0.00000 -0.00001 -0.00001 3.09984 D7 0.90877 0.00000 0.00000 0.00000 0.00000 0.90877 D8 3.07263 0.00000 0.00000 -0.00001 -0.00001 3.07262 D9 -1.10681 0.00000 0.00000 0.00000 0.00000 -1.10681 D10 -1.53878 0.00000 0.00000 0.00006 0.00006 -1.53872 D11 0.63528 0.00000 0.00000 0.00003 0.00003 0.63531 D12 2.69711 0.00000 0.00000 0.00005 0.00005 2.69716 D13 0.62741 0.00000 0.00000 0.00005 0.00005 0.62746 D14 2.80146 0.00000 0.00000 0.00003 0.00003 2.80149 D15 -1.41989 0.00000 0.00000 0.00004 0.00004 -1.41985 D16 2.61979 0.00000 0.00000 0.00007 0.00007 2.61986 D17 -1.48934 0.00000 0.00000 0.00005 0.00005 -1.48929 D18 0.57249 0.00000 0.00000 0.00006 0.00006 0.57255 D19 2.41356 0.00000 0.00000 0.00007 0.00007 2.41363 D20 0.35781 0.00000 0.00000 0.00007 0.00007 0.35788 D21 -1.67389 0.00000 0.00000 0.00004 0.00004 -1.67385 D22 -1.08618 0.00000 0.00000 0.00004 0.00004 -1.08614 D23 -3.07021 0.00000 0.00000 0.00004 0.00004 -3.07018 D24 1.08156 0.00000 0.00000 0.00002 0.00002 1.08158 D25 1.08481 0.00000 0.00000 0.00001 0.00001 1.08481 D26 -0.89923 0.00000 0.00000 0.00001 0.00001 -0.89922 D27 -3.03064 0.00000 0.00000 -0.00001 -0.00001 -3.03065 D28 3.10098 0.00000 0.00000 0.00000 0.00000 3.10098 D29 1.11694 0.00000 0.00000 0.00000 0.00000 1.11695 D30 -1.01447 0.00000 0.00000 -0.00001 -0.00001 -1.01448 D31 0.95584 0.00000 0.00000 -0.00009 -0.00009 0.95574 D32 -1.10077 0.00000 0.00000 -0.00010 -0.00010 -1.10086 D33 -3.13126 0.00000 0.00000 -0.00010 -0.00010 -3.13137 D34 1.05167 0.00000 0.00000 -0.00006 -0.00006 1.05161 D35 3.14037 0.00000 0.00000 -0.00006 -0.00006 3.14031 D36 -1.04451 0.00000 0.00000 -0.00004 -0.00004 -1.04456 D37 -3.09045 0.00000 0.00000 -0.00008 -0.00008 -3.09053 D38 -1.00175 0.00000 0.00000 -0.00008 -0.00008 -1.00183 D39 1.09655 0.00000 0.00000 -0.00006 -0.00006 1.09649 D40 -1.05832 0.00000 0.00000 -0.00008 -0.00008 -1.05840 D41 1.03037 0.00000 0.00000 -0.00008 -0.00008 1.03030 D42 3.12868 0.00000 0.00000 -0.00006 -0.00006 3.12861 D43 0.97593 0.00000 0.00000 -0.00014 -0.00014 0.97579 D44 0.02779 0.00000 0.00000 0.00047 0.00047 0.02825 D45 0.29345 0.00000 0.00000 -0.00045 -0.00045 0.29300 D46 -1.31679 0.00000 0.00000 0.00015 0.00015 -1.31665 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.357004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0887 -DE/DX = 0.0 ! ! R6 R(5,7) 1.535 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4507 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5215 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4459 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5257 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3576 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1713 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1991 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3549 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6883 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.916 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3607 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6583 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.835 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.5099 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.7127 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.1107 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2535 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.8945 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.8879 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8826 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.2118 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.3762 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.2321 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.0491 -DE/DX = 0.0 ! ! A18 A(9,7,19) 104.7029 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6327 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.026 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.7401 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.0956 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5486 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3169 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9704 -DE/DX = 0.0 ! ! A26 A(9,12,14) 109.8478 -DE/DX = 0.0 ! ! A27 A(9,12,15) 112.3237 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2581 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.295 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0007 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.8275 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6432 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.1846 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.9455 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.5958 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.8851 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -63.1353 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 57.4008 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.9074 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.0723 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 177.6084 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 52.069 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.0486 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -63.4153 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -88.1655 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 36.3988 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 154.5331 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 35.9477 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 160.5119 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -81.3538 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 150.1027 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -85.3331 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 32.8012 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 138.2868 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 20.5011 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -95.9067 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -62.2336 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -175.9103 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 61.9689 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 62.1548 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -51.5219 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -173.6427 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 177.6729 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 63.9962 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -58.1246 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 54.7654 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -63.0692 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -179.4081 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.2564 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 179.93 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -59.8462 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.0696 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -57.396 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 62.8279 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6375 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.0361 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 179.2599 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 55.9166 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 1.5922 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 16.8136 -DE/DX = 0.0 ! ! 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 2 days 19 hours 27 minutes 40.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:05:30 2017.