Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224639/Gau-53070.inp" -scrdir="/scratch/7224639/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 53081. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r013.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 1 -0.93105 -0.56188 2.30514 6 0.0999 -0.72334 1.97336 1 0.71721 0.10441 2.33645 1 0.46819 -1.65006 2.42384 6 0.13966 -0.82947 0.45228 1 -0.37688 -1.74021 0.12298 6 -0.50933 0.35117 -0.30621 1 -0.34442 0.21056 -1.37749 6 -0.15581 1.77389 0.125 1 -0.32832 1.89246 1.20159 1 -0.86686 2.44332 -0.37576 6 1.27621 2.19635 -0.23575 1 1.46171 2.08563 -1.3107 1 2.02633 1.59943 0.28976 1 1.42915 3.24974 0.02489 8 1.53134 -0.95 0.12618 8 1.64051 -1.28844 -1.28815 1 2.00105 -2.19174 -1.22372 8 -1.96742 0.23738 -0.10018 8 -2.4994 -0.7556 -0.79648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5253 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.5461 estimate D2E/DX2 ! ! R7 R(5,16) 1.4344 estimate D2E/DX2 ! ! R8 R(7,8) 1.093 estimate D2E/DX2 ! ! R9 R(7,9) 1.5281 estimate D2E/DX2 ! ! R10 R(7,19) 1.477 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.0975 estimate D2E/DX2 ! ! R13 R(9,12) 1.536 estimate D2E/DX2 ! ! R14 R(12,13) 1.0964 estimate D2E/DX2 ! ! R15 R(12,14) 1.0932 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.4584 estimate D2E/DX2 ! ! R18 R(17,18) 0.9747 estimate D2E/DX2 ! ! R19 R(19,20) 1.3243 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6013 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4831 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.6923 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3044 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6371 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0495 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1613 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.1598 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.9422 estimate D2E/DX2 ! ! A10 A(6,5,7) 106.7922 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.5821 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.0927 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6187 estimate D2E/DX2 ! ! A14 A(5,7,9) 118.3873 estimate D2E/DX2 ! ! A15 A(5,7,19) 106.6863 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.1895 estimate D2E/DX2 ! ! A17 A(8,7,19) 106.0073 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.1155 estimate D2E/DX2 ! ! A19 A(7,9,10) 109.9538 estimate D2E/DX2 ! ! A20 A(7,9,11) 106.8137 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.9223 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.2618 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.3317 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.2146 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1135 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.125 estimate D2E/DX2 ! ! A27 A(9,12,15) 109.7937 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.46 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.856 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3465 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.2158 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2913 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.3953 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -66.9549 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 53.874 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 176.3446 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 172.6176 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -66.5535 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 55.917 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 52.3236 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 173.1525 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -64.377 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 175.0732 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 47.0767 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -71.0503 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -62.2775 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 169.726 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 51.599 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 55.962 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -72.0344 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 169.8385 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.2945 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 52.5154 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -64.6367 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -53.2114 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -168.1043 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 71.2211 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -179.9897 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 65.1174 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -55.5571 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 65.7384 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -49.1544 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -169.829 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -73.2381 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 42.4036 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 160.2434 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 55.9388 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -64.3387 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 175.1678 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.8316 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.8909 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -60.6026 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -63.3832 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 176.3393 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 55.8457 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -113.0452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.931053 -0.561882 2.305142 2 6 0 0.099896 -0.723336 1.973357 3 1 0 0.717214 0.104407 2.336451 4 1 0 0.468194 -1.650062 2.423835 5 6 0 0.139659 -0.829474 0.452280 6 1 0 -0.376883 -1.740211 0.122979 7 6 0 -0.509331 0.351174 -0.306206 8 1 0 -0.344424 0.210564 -1.377490 9 6 0 -0.155806 1.773886 0.124995 10 1 0 -0.328322 1.892457 1.201592 11 1 0 -0.866863 2.443317 -0.375757 12 6 0 1.276206 2.196352 -0.235746 13 1 0 1.461713 2.085631 -1.310695 14 1 0 2.026328 1.599429 0.289761 15 1 0 1.429145 3.249736 0.024889 16 8 0 1.531335 -0.949995 0.126181 17 8 0 1.640505 -1.288442 -1.288150 18 1 0 2.001054 -2.191742 -1.223720 19 8 0 -1.967419 0.237382 -0.100184 20 8 0 -2.499401 -0.755602 -0.796480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094991 0.000000 3 H 1.778118 1.094567 0.000000 4 H 1.776546 1.094255 1.774206 0.000000 5 C 2.156647 1.525294 2.180781 2.160632 0.000000 6 H 2.541141 2.164544 3.082065 2.452798 1.097587 7 C 2.798331 2.592708 2.923857 3.523297 1.546098 8 H 3.808226 3.506817 3.864156 4.309565 2.159647 9 C 3.287835 3.117362 2.905144 4.171026 2.640435 10 H 2.757696 2.760682 2.361816 3.831156 2.861710 11 H 4.027724 4.059637 3.916104 5.135742 3.522768 12 C 4.351547 3.845571 3.362277 4.745646 3.304655 13 H 5.080249 4.530987 4.216776 5.374867 3.654278 14 H 4.180805 3.455557 2.852685 4.188227 3.079854 15 H 5.029763 4.620469 3.967778 5.539530 4.299464 16 O 3.310870 2.347861 2.580669 2.626704 1.434443 17 O 4.478007 3.651061 3.991269 3.909465 2.343563 18 H 4.868938 3.998990 4.426665 3.993461 2.851235 19 O 2.738334 3.081614 3.627965 3.983130 2.425526 20 O 3.480992 3.798603 4.571814 4.469576 2.920530 6 7 8 9 10 6 H 0.000000 7 C 2.139073 0.000000 8 H 2.461297 1.092984 0.000000 9 C 3.521045 1.528078 2.176468 0.000000 10 H 3.789728 2.163740 3.079072 1.096760 0.000000 11 H 4.241547 2.123612 2.502318 1.097494 1.755421 12 C 4.284614 2.568616 2.805953 1.535992 2.175501 13 H 4.480282 2.811113 2.604317 2.185122 3.090813 14 H 4.117819 2.888405 3.213897 2.195289 2.541983 15 H 5.307629 3.502710 3.787978 2.168000 2.513071 16 O 2.065369 2.458519 2.669531 3.204056 3.562915 17 O 2.503045 2.876517 2.488964 3.821199 4.493686 18 H 2.769849 3.689212 3.360950 4.711399 5.290445 19 O 2.547642 1.476961 2.065513 2.386104 2.668433 20 O 2.513950 2.329313 2.432072 3.569295 3.964605 11 12 13 14 15 11 H 0.000000 12 C 2.161791 0.000000 13 H 2.534623 1.096443 0.000000 14 H 3.086360 1.093233 1.765401 0.000000 15 H 2.466269 1.095874 1.772000 1.774908 0.000000 16 O 4.185434 3.177354 3.359239 2.602180 4.202195 17 O 4.587524 3.658423 3.378882 3.313376 4.729038 18 H 5.516136 4.555970 4.312119 4.082186 5.612111 19 O 2.480587 3.791707 4.079253 4.237599 4.541648 20 O 3.615974 4.825315 4.901780 5.216159 5.670172 16 17 18 19 20 16 O 0.000000 17 O 1.458354 0.000000 18 H 1.893358 0.974730 0.000000 19 O 3.701673 4.093473 4.786622 0.000000 20 O 4.139556 4.202913 4.743325 1.324330 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 1 0 -0.931053 -0.561882 2.305142 2 6 0 0.099896 -0.723336 1.973357 3 1 0 0.717214 0.104407 2.336451 4 1 0 0.468194 -1.650062 2.423835 5 6 0 0.139659 -0.829474 0.452280 6 1 0 -0.376883 -1.740211 0.122979 7 6 0 -0.509331 0.351174 -0.306206 8 1 0 -0.344424 0.210564 -1.377490 9 6 0 -0.155807 1.773886 0.124995 10 1 0 -0.328323 1.892457 1.201592 11 1 0 -0.866864 2.443317 -0.375757 12 6 0 1.276205 2.196352 -0.235746 13 1 0 1.461712 2.085631 -1.310695 14 1 0 2.026328 1.599429 0.289761 15 1 0 1.429144 3.249736 0.024889 16 8 0 1.531335 -0.949995 0.126181 17 8 0 1.640505 -1.288442 -1.288150 18 1 0 2.001054 -2.191742 -1.223720 19 8 0 -1.967419 0.237382 -0.100184 20 8 0 -2.499401 -0.755603 -0.796480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6187972 1.2877167 1.0495770 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 504.0883396644 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 = 504.0757415034 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860048092 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** 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 -- -19.37223 -19.32769 -19.32511 -19.32275 -10.36063 Alpha occ. eigenvalues -- -10.35744 -10.30052 -10.29478 -10.28236 -1.29156 Alpha occ. eigenvalues -- -1.23294 -1.03537 -0.98865 -0.88260 -0.85607 Alpha occ. eigenvalues -- -0.78665 -0.73121 -0.67697 -0.63292 -0.62096 Alpha occ. eigenvalues -- -0.60977 -0.58240 -0.55947 -0.55321 -0.53157 Alpha occ. eigenvalues -- -0.51496 -0.49639 -0.48679 -0.46775 -0.46452 Alpha occ. eigenvalues -- -0.45790 -0.43920 -0.42218 -0.40939 -0.38127 Alpha occ. eigenvalues -- -0.37055 -0.35350 Alpha virt. eigenvalues -- 0.02827 0.03321 0.03667 0.04458 0.05229 Alpha virt. eigenvalues -- 0.05432 0.06024 0.06143 0.06796 0.07536 Alpha virt. eigenvalues -- 0.08255 0.08472 0.10147 0.10792 0.11543 Alpha virt. eigenvalues -- 0.11642 0.11864 0.12332 0.12523 0.12878 Alpha virt. eigenvalues -- 0.13273 0.13818 0.14348 0.15168 0.15299 Alpha virt. eigenvalues -- 0.15756 0.15873 0.16718 0.17045 0.17659 Alpha virt. eigenvalues -- 0.17846 0.18791 0.19075 0.19285 0.19541 Alpha virt. eigenvalues -- 0.20238 0.21339 0.22046 0.22961 0.23106 Alpha virt. eigenvalues -- 0.23561 0.24258 0.24957 0.25312 0.25565 Alpha virt. eigenvalues -- 0.26345 0.26986 0.27296 0.27735 0.28349 Alpha virt. eigenvalues -- 0.28494 0.28981 0.29227 0.29860 0.30283 Alpha virt. eigenvalues -- 0.30850 0.31591 0.31791 0.32435 0.32854 Alpha virt. eigenvalues -- 0.33466 0.33756 0.34660 0.35666 0.35839 Alpha virt. eigenvalues -- 0.36219 0.36374 0.36738 0.37677 0.37776 Alpha virt. eigenvalues -- 0.38373 0.38675 0.39023 0.39689 0.40440 Alpha virt. eigenvalues -- 0.40578 0.40866 0.41034 0.41275 0.41953 Alpha virt. eigenvalues -- 0.42200 0.42646 0.43836 0.44963 0.45011 Alpha virt. eigenvalues -- 0.45649 0.45882 0.46597 0.47000 0.47593 Alpha virt. eigenvalues -- 0.48046 0.48474 0.48808 0.49422 0.50416 Alpha virt. eigenvalues -- 0.50783 0.51339 0.52239 0.52960 0.53407 Alpha virt. eigenvalues -- 0.54095 0.54663 0.55186 0.55215 0.55747 Alpha virt. eigenvalues -- 0.56270 0.56450 0.57086 0.57863 0.58445 Alpha virt. eigenvalues -- 0.58978 0.59681 0.59984 0.61205 0.61639 Alpha virt. eigenvalues -- 0.62154 0.63382 0.63845 0.65255 0.65687 Alpha virt. eigenvalues -- 0.66130 0.66954 0.67185 0.68075 0.69041 Alpha virt. eigenvalues -- 0.69682 0.71398 0.71510 0.72481 0.72924 Alpha virt. eigenvalues -- 0.73565 0.74107 0.75388 0.76170 0.76759 Alpha virt. eigenvalues -- 0.77169 0.78337 0.78476 0.78953 0.79421 Alpha virt. eigenvalues -- 0.80296 0.80893 0.81742 0.81963 0.82583 Alpha virt. eigenvalues -- 0.83283 0.84320 0.84527 0.85354 0.86067 Alpha virt. eigenvalues -- 0.86913 0.87205 0.87385 0.87905 0.88162 Alpha virt. eigenvalues -- 0.88991 0.89227 0.90269 0.90995 0.91290 Alpha virt. eigenvalues -- 0.92396 0.92768 0.93247 0.94077 0.94706 Alpha virt. eigenvalues -- 0.96213 0.96788 0.97261 0.97653 0.98729 Alpha virt. eigenvalues -- 0.99649 0.99669 1.00738 1.01431 1.01846 Alpha virt. eigenvalues -- 1.01942 1.02334 1.03063 1.03471 1.04235 Alpha virt. eigenvalues -- 1.05074 1.05840 1.06975 1.07391 1.07820 Alpha virt. eigenvalues -- 1.08853 1.09273 1.09707 1.10718 1.11264 Alpha virt. eigenvalues -- 1.12345 1.12835 1.13388 1.13998 1.14368 Alpha virt. eigenvalues -- 1.15251 1.16684 1.17273 1.17429 1.17969 Alpha virt. eigenvalues -- 1.18454 1.19074 1.19384 1.20133 1.21450 Alpha virt. eigenvalues -- 1.22437 1.23591 1.24239 1.24541 1.25333 Alpha virt. eigenvalues -- 1.26652 1.27594 1.28184 1.28856 1.29046 Alpha virt. eigenvalues -- 1.30033 1.31413 1.32814 1.34349 1.35119 Alpha virt. eigenvalues -- 1.36098 1.36367 1.37075 1.38412 1.38780 Alpha virt. eigenvalues -- 1.39193 1.41232 1.41754 1.42515 1.43236 Alpha virt. eigenvalues -- 1.43631 1.44790 1.45237 1.46282 1.46446 Alpha virt. eigenvalues -- 1.47504 1.47655 1.48542 1.49882 1.50143 Alpha virt. eigenvalues -- 1.51404 1.52418 1.53195 1.53381 1.54102 Alpha virt. eigenvalues -- 1.54184 1.54739 1.56019 1.56463 1.56687 Alpha virt. eigenvalues -- 1.58109 1.59653 1.60118 1.61085 1.62068 Alpha virt. eigenvalues -- 1.62752 1.63481 1.63706 1.64114 1.65212 Alpha virt. eigenvalues -- 1.66381 1.67073 1.67473 1.68527 1.69258 Alpha virt. eigenvalues -- 1.70289 1.71021 1.71444 1.72621 1.73119 Alpha virt. eigenvalues -- 1.73612 1.74679 1.75198 1.76012 1.76798 Alpha virt. eigenvalues -- 1.77743 1.78641 1.79758 1.80730 1.81444 Alpha virt. eigenvalues -- 1.82088 1.82923 1.83651 1.84832 1.85516 Alpha virt. eigenvalues -- 1.87100 1.87236 1.88529 1.88818 1.89529 Alpha virt. eigenvalues -- 1.91397 1.91920 1.92728 1.93477 1.95699 Alpha virt. eigenvalues -- 1.96179 1.96216 1.97741 1.98351 2.00578 Alpha virt. eigenvalues -- 2.01407 2.01915 2.03967 2.04618 2.05718 Alpha virt. eigenvalues -- 2.07325 2.07912 2.08538 2.09332 2.10852 Alpha virt. eigenvalues -- 2.11898 2.12688 2.12812 2.13593 2.14522 Alpha virt. eigenvalues -- 2.15816 2.16181 2.16935 2.17820 2.18779 Alpha virt. eigenvalues -- 2.20134 2.20730 2.21714 2.22071 2.23068 Alpha virt. eigenvalues -- 2.24978 2.25570 2.27175 2.27708 2.29537 Alpha virt. eigenvalues -- 2.30365 2.31064 2.31894 2.33834 2.34613 Alpha virt. eigenvalues -- 2.36102 2.36750 2.38587 2.39657 2.40515 Alpha virt. eigenvalues -- 2.41891 2.43094 2.43468 2.45798 2.47295 Alpha virt. eigenvalues -- 2.48780 2.49337 2.51312 2.54105 2.55403 Alpha virt. eigenvalues -- 2.56971 2.57817 2.60465 2.61992 2.63735 Alpha virt. eigenvalues -- 2.64766 2.66285 2.67977 2.69477 2.71480 Alpha virt. eigenvalues -- 2.74254 2.75107 2.77435 2.78162 2.79993 Alpha virt. eigenvalues -- 2.81226 2.83377 2.86287 2.87256 2.89301 Alpha virt. eigenvalues -- 2.90215 2.93250 2.94842 2.98129 3.00013 Alpha virt. eigenvalues -- 3.01174 3.03896 3.05393 3.07550 3.09756 Alpha virt. eigenvalues -- 3.10870 3.13779 3.14872 3.18401 3.20535 Alpha virt. eigenvalues -- 3.21498 3.22422 3.24273 3.27595 3.28960 Alpha virt. eigenvalues -- 3.31985 3.32699 3.34434 3.34486 3.35226 Alpha virt. eigenvalues -- 3.36945 3.38177 3.40698 3.41418 3.43749 Alpha virt. eigenvalues -- 3.44513 3.45340 3.46650 3.47585 3.48776 Alpha virt. eigenvalues -- 3.50410 3.51353 3.51747 3.53446 3.55451 Alpha virt. eigenvalues -- 3.56115 3.58233 3.60613 3.61028 3.62181 Alpha virt. eigenvalues -- 3.62673 3.64558 3.65695 3.67151 3.67539 Alpha virt. eigenvalues -- 3.68819 3.69714 3.71125 3.72821 3.74790 Alpha virt. eigenvalues -- 3.75530 3.75947 3.76918 3.78656 3.79078 Alpha virt. eigenvalues -- 3.79733 3.80886 3.82763 3.83054 3.85018 Alpha virt. eigenvalues -- 3.85963 3.87900 3.90947 3.92034 3.93300 Alpha virt. eigenvalues -- 3.95304 3.97103 3.97340 3.99175 3.99575 Alpha virt. eigenvalues -- 4.01110 4.01333 4.02271 4.03706 4.05177 Alpha virt. eigenvalues -- 4.06725 4.07108 4.07770 4.09387 4.10792 Alpha virt. eigenvalues -- 4.11908 4.14514 4.16696 4.17624 4.18131 Alpha virt. eigenvalues -- 4.19593 4.21292 4.21468 4.23033 4.26499 Alpha virt. eigenvalues -- 4.28518 4.29402 4.30622 4.32589 4.34072 Alpha virt. eigenvalues -- 4.35066 4.35758 4.37575 4.39392 4.40923 Alpha virt. eigenvalues -- 4.42320 4.43379 4.45107 4.47020 4.47895 Alpha virt. eigenvalues -- 4.49761 4.52625 4.52847 4.54349 4.56496 Alpha virt. eigenvalues -- 4.58399 4.59774 4.60579 4.61022 4.62233 Alpha virt. eigenvalues -- 4.64932 4.65747 4.66677 4.67710 4.70014 Alpha virt. eigenvalues -- 4.72767 4.74419 4.75556 4.77801 4.79150 Alpha virt. eigenvalues -- 4.81691 4.83550 4.84267 4.86209 4.89450 Alpha virt. eigenvalues -- 4.90118 4.91270 4.93785 4.95292 4.96300 Alpha virt. eigenvalues -- 4.97901 4.99173 5.01358 5.01922 5.02796 Alpha virt. eigenvalues -- 5.03160 5.05914 5.06637 5.08630 5.09543 Alpha virt. eigenvalues -- 5.12331 5.12727 5.13405 5.15276 5.17591 Alpha virt. eigenvalues -- 5.19504 5.20504 5.21494 5.23511 5.26613 Alpha virt. eigenvalues -- 5.27876 5.28787 5.29373 5.30661 5.34933 Alpha virt. eigenvalues -- 5.37154 5.41283 5.42408 5.43770 5.44131 Alpha virt. eigenvalues -- 5.47900 5.48952 5.50717 5.56185 5.58011 Alpha virt. eigenvalues -- 5.59616 5.61707 5.64003 5.66403 5.70878 Alpha virt. eigenvalues -- 5.71228 5.76263 5.78252 5.82473 5.88702 Alpha virt. eigenvalues -- 5.89495 5.91336 5.94132 5.94417 5.96542 Alpha virt. eigenvalues -- 5.97052 5.98906 6.05126 6.06625 6.10575 Alpha virt. eigenvalues -- 6.13863 6.20414 6.22295 6.25091 6.27511 Alpha virt. eigenvalues -- 6.29697 6.32289 6.32977 6.42760 6.44106 Alpha virt. eigenvalues -- 6.46209 6.48951 6.51520 6.52388 6.52788 Alpha virt. eigenvalues -- 6.56455 6.59456 6.60451 6.63658 6.65004 Alpha virt. eigenvalues -- 6.65715 6.69149 6.70736 6.72520 6.75961 Alpha virt. eigenvalues -- 6.78017 6.79044 6.80426 6.85839 6.87606 Alpha virt. eigenvalues -- 6.90054 6.94867 6.95630 6.97689 6.99956 Alpha virt. eigenvalues -- 7.02802 7.07189 7.09521 7.12616 7.15460 Alpha virt. eigenvalues -- 7.18826 7.20914 7.23191 7.27474 7.30114 Alpha virt. eigenvalues -- 7.36573 7.44104 7.45712 7.55552 7.67175 Alpha virt. eigenvalues -- 7.78669 7.82347 7.91813 8.14095 8.29876 Alpha virt. eigenvalues -- 8.32169 13.31392 14.82919 15.12658 15.44777 Alpha virt. eigenvalues -- 17.11889 17.47295 17.55711 18.18400 18.71474 Beta occ. eigenvalues -- -19.36353 -19.32760 -19.32275 -19.30813 -10.36036 Beta occ. eigenvalues -- -10.35776 -10.30049 -10.29478 -10.28237 -1.26310 Beta occ. eigenvalues -- -1.23273 -1.03448 -0.96152 -0.87089 -0.85527 Beta occ. eigenvalues -- -0.78031 -0.72978 -0.67465 -0.62717 -0.61096 Beta occ. eigenvalues -- -0.60189 -0.56989 -0.55411 -0.53125 -0.51630 Beta occ. eigenvalues -- -0.49850 -0.49278 -0.48617 -0.46645 -0.45848 Beta occ. eigenvalues -- -0.44967 -0.43756 -0.42070 -0.40137 -0.36890 Beta occ. eigenvalues -- -0.34853 Beta virt. eigenvalues -- -0.03612 0.02838 0.03321 0.03687 0.04475 Beta virt. eigenvalues -- 0.05240 0.05502 0.06050 0.06179 0.06807 Beta virt. eigenvalues -- 0.07560 0.08263 0.08541 0.10176 0.10816 Beta virt. eigenvalues -- 0.11567 0.11712 0.11924 0.12351 0.12576 Beta virt. eigenvalues -- 0.13016 0.13355 0.13930 0.14378 0.15253 Beta virt. eigenvalues -- 0.15332 0.15811 0.16144 0.16754 0.17068 Beta virt. eigenvalues -- 0.17755 0.17855 0.18916 0.19159 0.19331 Beta virt. eigenvalues -- 0.19608 0.20806 0.21440 0.22212 0.23043 Beta virt. eigenvalues -- 0.23197 0.23688 0.24312 0.24998 0.25499 Beta virt. eigenvalues -- 0.25629 0.26552 0.27142 0.27524 0.27775 Beta virt. eigenvalues -- 0.28411 0.28744 0.29045 0.29252 0.30084 Beta virt. eigenvalues -- 0.30367 0.30906 0.31598 0.31846 0.32455 Beta virt. eigenvalues -- 0.32908 0.33507 0.33786 0.34683 0.35679 Beta virt. eigenvalues -- 0.35856 0.36275 0.36445 0.36774 0.37720 Beta virt. eigenvalues -- 0.37792 0.38370 0.38765 0.39050 0.39741 Beta virt. eigenvalues -- 0.40477 0.40598 0.40880 0.41039 0.41331 Beta virt. eigenvalues -- 0.41985 0.42208 0.42685 0.43868 0.44981 Beta virt. eigenvalues -- 0.45075 0.45687 0.45890 0.46607 0.47016 Beta virt. eigenvalues -- 0.47627 0.48068 0.48486 0.48842 0.49448 Beta virt. eigenvalues -- 0.50457 0.50816 0.51347 0.52328 0.52974 Beta virt. eigenvalues -- 0.53447 0.54130 0.54708 0.55195 0.55244 Beta virt. eigenvalues -- 0.55785 0.56311 0.56481 0.57098 0.57893 Beta virt. eigenvalues -- 0.58487 0.58995 0.59693 0.60014 0.61281 Beta virt. eigenvalues -- 0.61655 0.62320 0.63416 0.63884 0.65279 Beta virt. eigenvalues -- 0.65723 0.66167 0.67036 0.67251 0.68123 Beta virt. eigenvalues -- 0.69197 0.69761 0.71464 0.71653 0.72501 Beta virt. eigenvalues -- 0.72974 0.73621 0.74161 0.75425 0.76198 Beta virt. eigenvalues -- 0.76815 0.77447 0.78405 0.78542 0.79038 Beta virt. eigenvalues -- 0.79496 0.80341 0.81126 0.81769 0.82389 Beta virt. eigenvalues -- 0.82733 0.83434 0.84415 0.84640 0.85414 Beta virt. eigenvalues -- 0.86086 0.86943 0.87273 0.87481 0.87966 Beta virt. eigenvalues -- 0.88234 0.89053 0.89279 0.90411 0.91046 Beta virt. eigenvalues -- 0.91363 0.92517 0.92846 0.93369 0.94119 Beta virt. eigenvalues -- 0.94766 0.96299 0.96835 0.97344 0.97710 Beta virt. eigenvalues -- 0.98770 0.99700 0.99745 1.00813 1.01517 Beta virt. eigenvalues -- 1.01931 1.02040 1.02366 1.03161 1.03626 Beta virt. eigenvalues -- 1.04253 1.05197 1.05898 1.07060 1.07425 Beta virt. eigenvalues -- 1.07889 1.08995 1.09316 1.09793 1.10804 Beta virt. eigenvalues -- 1.11279 1.12453 1.12900 1.13483 1.14066 Beta virt. eigenvalues -- 1.14403 1.15294 1.16719 1.17376 1.17479 Beta virt. eigenvalues -- 1.17990 1.18498 1.19087 1.19440 1.20172 Beta virt. eigenvalues -- 1.21572 1.22521 1.23626 1.24338 1.24582 Beta virt. eigenvalues -- 1.25415 1.26701 1.27616 1.28234 1.28881 Beta virt. eigenvalues -- 1.29158 1.30095 1.31499 1.32847 1.34406 Beta virt. eigenvalues -- 1.35168 1.36111 1.36376 1.37144 1.38491 Beta virt. eigenvalues -- 1.38834 1.39318 1.41313 1.41881 1.42636 Beta virt. eigenvalues -- 1.43271 1.43662 1.44844 1.45444 1.46359 Beta virt. eigenvalues -- 1.46520 1.47570 1.47991 1.48592 1.49954 Beta virt. eigenvalues -- 1.50201 1.51573 1.52446 1.53302 1.53463 Beta virt. eigenvalues -- 1.54141 1.54400 1.54792 1.56042 1.56498 Beta virt. eigenvalues -- 1.56723 1.58237 1.59714 1.60198 1.61116 Beta virt. eigenvalues -- 1.62161 1.62785 1.63555 1.63783 1.64230 Beta virt. eigenvalues -- 1.65273 1.66421 1.67219 1.67524 1.68554 Beta virt. eigenvalues -- 1.69311 1.70365 1.71091 1.71519 1.72703 Beta virt. eigenvalues -- 1.73219 1.73696 1.74743 1.75275 1.76067 Beta virt. eigenvalues -- 1.76864 1.77827 1.78676 1.79963 1.80779 Beta virt. eigenvalues -- 1.81505 1.82162 1.82965 1.83702 1.84894 Beta virt. eigenvalues -- 1.85621 1.87154 1.87320 1.88669 1.88891 Beta virt. eigenvalues -- 1.89602 1.91470 1.91968 1.92847 1.93584 Beta virt. eigenvalues -- 1.95748 1.96243 1.96341 1.97839 1.98506 Beta virt. eigenvalues -- 2.00707 2.01615 2.02048 2.04059 2.05089 Beta virt. eigenvalues -- 2.05915 2.07606 2.08238 2.09181 2.10359 Beta virt. eigenvalues -- 2.11090 2.12092 2.12822 2.12970 2.14357 Beta virt. eigenvalues -- 2.14673 2.15916 2.16353 2.17283 2.17987 Beta virt. eigenvalues -- 2.19660 2.20333 2.21185 2.21942 2.22455 Beta virt. eigenvalues -- 2.23337 2.25318 2.25652 2.27397 2.28023 Beta virt. eigenvalues -- 2.29756 2.30607 2.31304 2.32082 2.34264 Beta virt. eigenvalues -- 2.35049 2.36469 2.36858 2.38830 2.39782 Beta virt. eigenvalues -- 2.40725 2.42154 2.43338 2.43725 2.45988 Beta virt. eigenvalues -- 2.47704 2.48927 2.49514 2.51675 2.54260 Beta virt. eigenvalues -- 2.55610 2.57080 2.58090 2.60661 2.62268 Beta virt. eigenvalues -- 2.63991 2.64992 2.66476 2.68231 2.69828 Beta virt. eigenvalues -- 2.71737 2.74389 2.75258 2.77679 2.78363 Beta virt. eigenvalues -- 2.80323 2.81434 2.83574 2.86457 2.87558 Beta virt. eigenvalues -- 2.89449 2.90427 2.93592 2.95007 2.98415 Beta virt. eigenvalues -- 3.00118 3.01492 3.04169 3.05632 3.08071 Beta virt. eigenvalues -- 3.09860 3.11127 3.13981 3.14986 3.18571 Beta virt. eigenvalues -- 3.20629 3.21740 3.22937 3.24419 3.27644 Beta virt. eigenvalues -- 3.29200 3.32143 3.32845 3.34563 3.34650 Beta virt. eigenvalues -- 3.35548 3.37067 3.38640 3.40786 3.42046 Beta virt. eigenvalues -- 3.43913 3.44556 3.45418 3.46721 3.47641 Beta virt. eigenvalues -- 3.48866 3.50466 3.51419 3.51791 3.53499 Beta virt. eigenvalues -- 3.55516 3.56160 3.58318 3.60669 3.61072 Beta virt. eigenvalues -- 3.62225 3.62742 3.64586 3.65732 3.67204 Beta virt. eigenvalues -- 3.67592 3.68869 3.69785 3.71225 3.72891 Beta virt. eigenvalues -- 3.74816 3.75677 3.75997 3.76956 3.78740 Beta virt. eigenvalues -- 3.79116 3.79772 3.80945 3.82800 3.83093 Beta virt. eigenvalues -- 3.85089 3.86016 3.87944 3.90986 3.92069 Beta virt. eigenvalues -- 3.93367 3.95382 3.97132 3.97541 3.99227 Beta virt. eigenvalues -- 3.99652 4.01213 4.01365 4.02400 4.03829 Beta virt. eigenvalues -- 4.05261 4.06806 4.07205 4.07863 4.09517 Beta virt. eigenvalues -- 4.10849 4.11988 4.14541 4.16789 4.17739 Beta virt. eigenvalues -- 4.18178 4.19683 4.21487 4.21686 4.23146 Beta virt. eigenvalues -- 4.26547 4.28566 4.29811 4.30719 4.32709 Beta virt. eigenvalues -- 4.34348 4.35472 4.35849 4.38147 4.40284 Beta virt. eigenvalues -- 4.41263 4.42429 4.43485 4.45263 4.47167 Beta virt. eigenvalues -- 4.48034 4.50110 4.52769 4.52988 4.55148 Beta virt. eigenvalues -- 4.56682 4.58704 4.60071 4.60697 4.61079 Beta virt. eigenvalues -- 4.62482 4.65095 4.65915 4.66993 4.67757 Beta virt. eigenvalues -- 4.70678 4.73094 4.74704 4.75732 4.78113 Beta virt. eigenvalues -- 4.79202 4.82115 4.83677 4.84546 4.86322 Beta virt. eigenvalues -- 4.89628 4.90349 4.91387 4.93994 4.95544 Beta virt. eigenvalues -- 4.96381 4.97969 4.99351 5.01438 5.01978 Beta virt. eigenvalues -- 5.02884 5.03231 5.05985 5.06716 5.08711 Beta virt. eigenvalues -- 5.09570 5.12384 5.12767 5.13498 5.15342 Beta virt. eigenvalues -- 5.17635 5.19552 5.20538 5.21535 5.23567 Beta virt. eigenvalues -- 5.26658 5.27905 5.28839 5.29434 5.30707 Beta virt. eigenvalues -- 5.34983 5.37180 5.41318 5.42449 5.43860 Beta virt. eigenvalues -- 5.44165 5.47938 5.48989 5.50737 5.56227 Beta virt. eigenvalues -- 5.58046 5.59766 5.61783 5.64069 5.66542 Beta virt. eigenvalues -- 5.70973 5.71337 5.76484 5.78940 5.82652 Beta virt. eigenvalues -- 5.89002 5.89708 5.91873 5.94468 5.94638 Beta virt. eigenvalues -- 5.97112 5.97608 5.99856 6.05268 6.07161 Beta virt. eigenvalues -- 6.11000 6.14273 6.22931 6.23689 6.27304 Beta virt. eigenvalues -- 6.29019 6.31987 6.33113 6.33532 6.43081 Beta virt. eigenvalues -- 6.45835 6.46345 6.50089 6.51707 6.52565 Beta virt. eigenvalues -- 6.55143 6.56550 6.59765 6.62122 6.64003 Beta virt. eigenvalues -- 6.66220 6.66869 6.69856 6.71824 6.72729 Beta virt. eigenvalues -- 6.77584 6.80266 6.83061 6.83504 6.85892 Beta virt. eigenvalues -- 6.87743 6.91404 6.94966 6.97048 6.99911 Beta virt. eigenvalues -- 7.01134 7.04561 7.07592 7.10040 7.15567 Beta virt. eigenvalues -- 7.16751 7.20079 7.21989 7.23352 7.29454 Beta virt. eigenvalues -- 7.30928 7.38084 7.44749 7.47978 7.55726 Beta virt. eigenvalues -- 7.67206 7.78776 7.83357 7.92927 8.14113 Beta virt. eigenvalues -- 8.30618 8.32428 13.34313 14.83190 15.13676 Beta virt. eigenvalues -- 15.44881 17.11905 17.47287 17.55741 18.18407 Beta virt. eigenvalues -- 18.71474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.324334 0.346579 0.004382 -0.005824 0.034747 0.001236 2 C 0.346579 6.200216 0.335846 0.481073 -0.278070 -0.120993 3 H 0.004382 0.335846 0.433953 -0.032979 -0.016425 -0.005107 4 H -0.005824 0.481073 -0.032979 0.485404 -0.036512 -0.050636 5 C 0.034747 -0.278070 -0.016425 -0.036512 5.780034 0.307209 6 H 0.001236 -0.120993 -0.005107 -0.050636 0.307209 0.720888 7 C -0.021877 0.029209 -0.031199 -0.042144 -0.098672 -0.105698 8 H 0.002439 0.021679 0.001718 -0.004433 -0.094465 -0.046630 9 C -0.000766 -0.084202 -0.017800 0.007421 0.134605 0.020375 10 H -0.002359 -0.002911 -0.019332 -0.000518 -0.055883 -0.002088 11 H -0.000130 -0.001262 0.001058 0.000935 0.003075 0.000678 12 C -0.000681 0.022450 0.011222 0.000179 -0.039316 0.004079 13 H -0.000082 0.001373 -0.000117 0.000603 0.000688 -0.000571 14 H 0.000288 0.010336 0.005537 -0.000529 -0.018413 0.003738 15 H 0.000272 -0.000294 -0.000550 -0.000247 0.005937 0.001132 16 O -0.007003 0.042042 0.014802 0.020882 -0.039300 -0.176671 17 O 0.001889 0.013888 0.000327 -0.001346 -0.103047 0.007987 18 H -0.000141 -0.008402 -0.001399 -0.000150 0.005525 -0.000997 19 O 0.005728 0.020203 0.004468 0.010534 0.051166 0.007345 20 O 0.004557 -0.018764 -0.001160 0.001645 0.063152 -0.010449 7 8 9 10 11 12 1 H -0.021877 0.002439 -0.000766 -0.002359 -0.000130 -0.000681 2 C 0.029209 0.021679 -0.084202 -0.002911 -0.001262 0.022450 3 H -0.031199 0.001718 -0.017800 -0.019332 0.001058 0.011222 4 H -0.042144 -0.004433 0.007421 -0.000518 0.000935 0.000179 5 C -0.098672 -0.094465 0.134605 -0.055883 0.003075 -0.039316 6 H -0.105698 -0.046630 0.020375 -0.002088 0.000678 0.004079 7 C 5.893688 0.343230 -0.177243 0.011903 -0.115371 -0.011392 8 H 0.343230 0.707259 -0.114533 0.009494 -0.060582 0.009404 9 C -0.177243 -0.114533 5.816187 0.426147 0.452875 -0.027348 10 H 0.011903 0.009494 0.426147 0.652826 -0.082950 -0.064756 11 H -0.115371 -0.060582 0.452875 -0.082950 0.606674 -0.057829 12 C -0.011392 0.009404 -0.027348 -0.064756 -0.057829 5.891862 13 H -0.011478 -0.000762 0.022408 0.001480 -0.001206 0.393313 14 H -0.035095 -0.005213 0.023028 -0.009735 0.008466 0.324862 15 H -0.017833 0.000669 -0.033378 -0.015615 -0.009641 0.464203 16 O 0.046080 0.016152 -0.005204 0.005676 0.005973 -0.014363 17 O 0.020706 -0.057277 -0.008745 -0.004220 0.000181 0.012213 18 H 0.020625 0.007028 0.000119 0.000412 -0.000245 -0.000984 19 O -0.137421 -0.144102 0.027501 0.005193 0.030164 0.013053 20 O -0.135330 0.066722 -0.020669 -0.003582 -0.006521 -0.006095 13 14 15 16 17 18 1 H -0.000082 0.000288 0.000272 -0.007003 0.001889 -0.000141 2 C 0.001373 0.010336 -0.000294 0.042042 0.013888 -0.008402 3 H -0.000117 0.005537 -0.000550 0.014802 0.000327 -0.001399 4 H 0.000603 -0.000529 -0.000247 0.020882 -0.001346 -0.000150 5 C 0.000688 -0.018413 0.005937 -0.039300 -0.103047 0.005525 6 H -0.000571 0.003738 0.001132 -0.176671 0.007987 -0.000997 7 C -0.011478 -0.035095 -0.017833 0.046080 0.020706 0.020625 8 H -0.000762 -0.005213 0.000669 0.016152 -0.057277 0.007028 9 C 0.022408 0.023028 -0.033378 -0.005204 -0.008745 0.000119 10 H 0.001480 -0.009735 -0.015615 0.005676 -0.004220 0.000412 11 H -0.001206 0.008466 -0.009641 0.005973 0.000181 -0.000245 12 C 0.393313 0.324862 0.464203 -0.014363 0.012213 -0.000984 13 H 0.358561 0.012311 -0.014108 0.001593 -0.001855 0.000144 14 H 0.012311 0.345594 -0.014313 0.005516 0.005649 -0.000302 15 H -0.014108 -0.014313 0.432231 -0.005101 0.003810 -0.000230 16 O 0.001593 0.005516 -0.005101 8.736608 -0.152153 0.012821 17 O -0.001855 0.005649 0.003810 -0.152153 8.401571 0.158122 18 H 0.000144 -0.000302 -0.000230 0.012821 0.158122 0.645587 19 O 0.002260 0.002917 -0.000401 -0.001903 0.011612 -0.001688 20 O -0.001358 -0.000234 0.000500 0.007167 -0.006801 -0.000457 19 20 1 H 0.005728 0.004557 2 C 0.020203 -0.018764 3 H 0.004468 -0.001160 4 H 0.010534 0.001645 5 C 0.051166 0.063152 6 H 0.007345 -0.010449 7 C -0.137421 -0.135330 8 H -0.144102 0.066722 9 C 0.027501 -0.020669 10 H 0.005193 -0.003582 11 H 0.030164 -0.006521 12 C 0.013053 -0.006095 13 H 0.002260 -0.001358 14 H 0.002917 -0.000234 15 H -0.000401 0.000500 16 O -0.001903 0.007167 17 O 0.011612 -0.006801 18 H -0.001688 -0.000457 19 O 8.615285 -0.232006 20 O -0.232006 8.683696 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000855 -0.000063 0.000098 -0.000860 -0.003068 0.000405 2 C -0.000063 0.004625 0.002669 -0.000253 -0.010059 0.004306 3 H 0.000098 0.002669 0.001780 -0.000042 -0.007122 0.000359 4 H -0.000860 -0.000253 -0.000042 0.000969 -0.001876 0.000776 5 C -0.003068 -0.010059 -0.007122 -0.001876 0.035420 -0.013482 6 H 0.000405 0.004306 0.000359 0.000776 -0.013482 0.002400 7 C 0.004305 -0.005748 0.003264 0.001933 0.020687 0.002195 8 H 0.000310 0.003543 0.000679 0.000191 -0.013891 0.003990 9 C -0.000057 -0.001808 -0.001708 -0.000186 0.013070 -0.002273 10 H 0.000948 0.000942 0.001105 0.000126 0.008810 0.000299 11 H -0.000142 -0.003214 -0.000708 0.000103 0.007136 -0.000797 12 C -0.000090 0.001354 0.000059 -0.000098 -0.007324 0.000441 13 H -0.000016 -0.000148 -0.000043 0.000010 0.000514 0.000022 14 H 0.000068 0.001217 0.000268 -0.000047 -0.004006 0.000153 15 H -0.000010 0.000243 -0.000029 -0.000006 -0.001300 0.000015 16 O 0.000089 -0.003458 -0.000898 0.000167 0.009010 -0.003700 17 O -0.000005 0.000129 0.000070 0.000096 -0.000039 0.000640 18 H 0.000016 0.000165 0.000030 0.000002 -0.000423 0.000351 19 O -0.000241 0.010111 0.000913 -0.000552 -0.027906 0.004433 20 O -0.000793 -0.005156 -0.000561 -0.000241 0.003926 -0.000340 7 8 9 10 11 12 1 H 0.004305 0.000310 -0.000057 0.000948 -0.000142 -0.000090 2 C -0.005748 0.003543 -0.001808 0.000942 -0.003214 0.001354 3 H 0.003264 0.000679 -0.001708 0.001105 -0.000708 0.000059 4 H 0.001933 0.000191 -0.000186 0.000126 0.000103 -0.000098 5 C 0.020687 -0.013891 0.013070 0.008810 0.007136 -0.007324 6 H 0.002195 0.003990 -0.002273 0.000299 -0.000797 0.000441 7 C -0.002282 0.017236 -0.028090 0.000463 -0.032943 0.003789 8 H 0.017236 0.023533 -0.016454 -0.000276 -0.006991 0.001715 9 C -0.028090 -0.016454 0.024235 -0.004281 0.014229 -0.002433 10 H 0.000463 -0.000276 -0.004281 -0.012973 -0.009531 0.009664 11 H -0.032943 -0.006991 0.014229 -0.009531 0.025891 0.000787 12 C 0.003789 0.001715 -0.002433 0.009664 0.000787 -0.005810 13 H -0.001010 0.000344 -0.000375 -0.000830 0.000750 0.000420 14 H 0.004237 0.000961 -0.002274 0.002841 -0.002417 -0.000605 15 H 0.000943 -0.000157 0.002097 0.002309 -0.000049 -0.002576 16 O -0.003260 -0.003090 0.001757 -0.000357 0.001103 -0.000469 17 O -0.000544 0.000607 -0.000149 0.000118 -0.000114 -0.000194 18 H 0.000053 -0.000058 -0.000002 -0.000027 -0.000006 0.000066 19 O -0.017142 -0.009999 0.016861 -0.000757 0.010946 0.001004 20 O 0.014581 0.002977 -0.007940 0.000499 -0.001731 0.000217 13 14 15 16 17 18 1 H -0.000016 0.000068 -0.000010 0.000089 -0.000005 0.000016 2 C -0.000148 0.001217 0.000243 -0.003458 0.000129 0.000165 3 H -0.000043 0.000268 -0.000029 -0.000898 0.000070 0.000030 4 H 0.000010 -0.000047 -0.000006 0.000167 0.000096 0.000002 5 C 0.000514 -0.004006 -0.001300 0.009010 -0.000039 -0.000423 6 H 0.000022 0.000153 0.000015 -0.003700 0.000640 0.000351 7 C -0.001010 0.004237 0.000943 -0.003260 -0.000544 0.000053 8 H 0.000344 0.000961 -0.000157 -0.003090 0.000607 -0.000058 9 C -0.000375 -0.002274 0.002097 0.001757 -0.000149 -0.000002 10 H -0.000830 0.002841 0.002309 -0.000357 0.000118 -0.000027 11 H 0.000750 -0.002417 -0.000049 0.001103 -0.000114 -0.000006 12 C 0.000420 -0.000605 -0.002576 -0.000469 -0.000194 0.000066 13 H -0.000049 -0.000117 0.000713 0.000234 -0.000084 0.000011 14 H -0.000117 0.001982 -0.000857 -0.000917 0.000148 0.000025 15 H 0.000713 -0.000857 -0.001593 -0.000032 -0.000008 0.000006 16 O 0.000234 -0.000917 -0.000032 0.008374 -0.000942 -0.000708 17 O -0.000084 0.000148 -0.000008 -0.000942 -0.000506 0.000504 18 H 0.000011 0.000025 0.000006 -0.000708 0.000504 -0.000002 19 O -0.000055 -0.000227 -0.000029 -0.001683 0.000050 0.000101 20 O 0.000085 0.000014 0.000026 0.001216 0.000223 -0.000054 19 20 1 H -0.000241 -0.000793 2 C 0.010111 -0.005156 3 H 0.000913 -0.000561 4 H -0.000552 -0.000241 5 C -0.027906 0.003926 6 H 0.004433 -0.000340 7 C -0.017142 0.014581 8 H -0.009999 0.002977 9 C 0.016861 -0.007940 10 H -0.000757 0.000499 11 H 0.010946 -0.001731 12 C 0.001004 0.000217 13 H -0.000055 0.000085 14 H -0.000227 0.000014 15 H -0.000029 0.000026 16 O -0.001683 0.001216 17 O 0.000050 0.000223 18 H 0.000101 -0.000054 19 O 0.453309 -0.157866 20 O -0.157866 0.865162 Mulliken charges and spin densities: 1 2 1 H 0.312411 0.000038 2 C -1.009995 -0.000607 3 H 0.312755 0.000184 4 H 0.166642 0.000211 5 C 0.393965 0.008077 6 H 0.445175 0.000193 7 C 0.575312 -0.017332 8 H 0.342200 0.005171 9 C -0.440776 0.004220 10 H 0.150817 -0.000907 11 H 0.225657 0.002301 12 C -0.924076 -0.000081 13 H 0.236802 0.000377 14 H 0.335591 0.000446 15 H 0.202958 -0.000294 16 O -0.513614 0.002436 17 O -0.302511 0.000001 18 H 0.164610 0.000048 19 O -0.289909 0.281272 20 O -0.384014 0.714244 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.218187 -0.000173 5 C 0.839140 0.008271 7 C 0.917512 -0.012160 9 C -0.064302 0.005614 12 C -0.148725 0.000448 16 O -0.513614 0.002436 17 O -0.137902 0.000049 19 O -0.289909 0.281272 20 O -0.384014 0.714244 Electronic spatial extent (au): = 1317.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8929 Y= -0.1950 Z= 1.0235 Tot= 2.1607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4547 YY= -47.7248 ZZ= -53.3690 XY= -3.9952 XZ= -2.1176 YZ= 0.0705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6052 YY= 7.1247 ZZ= 1.4805 XY= -3.9952 XZ= -2.1176 YZ= 0.0705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0221 YYY= -23.8760 ZZZ= -4.6905 XYY= 11.3978 XXY= -6.6510 XXZ= -0.8975 XZZ= -0.3343 YZZ= -5.1784 YYZ= -7.6620 XYZ= 7.5700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.5245 YYYY= -549.6938 ZZZZ= -357.9507 XXXY= -39.7965 XXXZ= -17.5032 YYYX= -44.9096 YYYZ= 26.0381 ZZZX= -1.0771 ZZZY= 7.1979 XXYY= -190.3316 XXZZ= -170.8684 YYZZ= -151.1847 XXYZ= 11.0681 YYXZ= -15.4778 ZZXY= -11.5515 N-N= 5.040757415034D+02 E-N=-2.174915024672D+03 KE= 4.946812598234D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.30704 0.10956 0.10242 2 C(13) -0.00018 -0.20056 -0.07157 -0.06690 3 H(1) 0.00025 1.10141 0.39301 0.36739 4 H(1) 0.00004 0.18564 0.06624 0.06192 5 C(13) 0.00403 4.53549 1.61838 1.51288 6 H(1) -0.00005 -0.23018 -0.08213 -0.07678 7 C(13) -0.00960 -10.79240 -3.85099 -3.59996 8 H(1) 0.00262 11.70114 4.17526 3.90308 9 C(13) 0.00077 0.86300 0.30794 0.28787 10 H(1) -0.00009 -0.40591 -0.14484 -0.13540 11 H(1) -0.00009 -0.41839 -0.14929 -0.13956 12 C(13) -0.00031 -0.34942 -0.12468 -0.11655 13 H(1) 0.00009 0.40009 0.14276 0.13346 14 H(1) 0.00004 0.18476 0.06593 0.06163 15 H(1) 0.00000 -0.00975 -0.00348 -0.00325 16 O(17) 0.00026 -0.15797 -0.05637 -0.05269 17 O(17) 0.00055 -0.33119 -0.11818 -0.11047 18 H(1) 0.00008 0.37641 0.13431 0.12556 19 O(17) 0.04022 -24.37922 -8.69911 -8.13203 20 O(17) 0.03774 -22.87970 -8.16405 -7.63185 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002204 -0.004349 0.006553 2 Atom 0.002310 -0.003466 0.001155 3 Atom 0.001047 -0.001925 0.000878 4 Atom 0.000451 -0.001348 0.000897 5 Atom -0.002005 0.016136 -0.014130 6 Atom 0.008801 -0.001661 -0.007140 7 Atom 0.014435 -0.003793 -0.010643 8 Atom 0.013271 -0.007070 -0.006201 9 Atom 0.003148 0.000332 -0.003479 10 Atom 0.000066 0.000998 -0.001064 11 Atom -0.001765 0.007004 -0.005240 12 Atom 0.001174 0.000121 -0.001295 13 Atom 0.001574 -0.000250 -0.001324 14 Atom 0.001784 -0.000551 -0.001233 15 Atom 0.000573 0.000429 -0.001002 16 Atom -0.005028 0.012387 -0.007359 17 Atom 0.003669 -0.001090 -0.002579 18 Atom 0.001945 -0.000756 -0.001189 19 Atom -0.696048 0.117820 0.578227 20 Atom -1.387525 0.287832 1.099693 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000765 0.005237 -0.001476 2 Atom -0.000709 0.004767 -0.001129 3 Atom 0.000390 0.003047 0.000541 4 Atom -0.001170 0.002526 -0.001261 5 Atom -0.009185 0.006662 -0.010334 6 Atom -0.008651 0.006758 -0.001722 7 Atom 0.004921 0.001026 0.000351 8 Atom 0.006027 -0.009367 -0.001299 9 Atom 0.008032 0.003842 0.003089 10 Atom 0.004454 0.003318 0.003523 11 Atom 0.006225 0.000171 -0.000010 12 Atom 0.002027 0.000676 0.000374 13 Atom 0.001948 -0.000710 -0.000455 14 Atom 0.001458 0.000498 0.000240 15 Atom 0.001532 0.000232 0.000158 16 Atom -0.011880 0.004006 -0.006433 17 Atom -0.001904 -0.000533 -0.000176 18 Atom -0.001358 -0.000587 0.000345 19 Atom -0.231366 0.266731 -1.173417 20 Atom -0.484933 0.558923 -2.184113 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.500 -0.892 -0.834 0.8305 0.4504 -0.3278 1 H(1) Bbb -0.0045 -2.411 -0.860 -0.804 -0.3650 0.8845 0.2906 Bcc 0.0092 4.911 1.752 1.638 0.4208 -0.1217 0.8990 Baa -0.0038 -0.512 -0.183 -0.171 -0.2145 0.8876 0.4076 2 C(13) Bbb -0.0029 -0.387 -0.138 -0.129 0.6382 0.4433 -0.6294 Bcc 0.0067 0.899 0.321 0.300 0.7393 -0.1251 0.6616 Baa -0.0022 -1.155 -0.412 -0.385 -0.5330 -0.5609 0.6334 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.4585 0.8207 0.3410 Bcc 0.0041 2.178 0.777 0.727 0.7111 0.1087 0.6946 Baa -0.0019 -1.028 -0.367 -0.343 0.3311 0.9357 0.1217 4 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 -0.6926 0.1534 0.7048 Bcc 0.0038 2.020 0.721 0.674 0.6408 -0.3177 0.6989 Baa -0.0183 -2.460 -0.878 -0.820 -0.2649 0.2115 0.9408 5 C(13) Bbb -0.0055 -0.740 -0.264 -0.247 0.8829 0.4454 0.1485 Bcc 0.0238 3.200 1.142 1.067 -0.3876 0.8700 -0.3047 Baa -0.0100 -5.340 -1.905 -1.781 -0.4339 -0.2726 0.8587 6 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 0.3092 0.8502 0.4262 Bcc 0.0157 8.366 2.985 2.790 0.8462 -0.4504 0.2846 Baa -0.0107 -1.434 -0.512 -0.478 -0.0359 -0.0253 0.9990 7 C(13) Bbb -0.0050 -0.676 -0.241 -0.225 -0.2458 0.9692 0.0157 Bcc 0.0157 2.110 0.753 0.704 0.9687 0.2450 0.0410 Baa -0.0105 -5.602 -1.999 -1.869 0.4237 -0.4460 0.7884 8 H(1) Bbb -0.0080 -4.264 -1.521 -1.422 -0.0240 0.8646 0.5019 Bcc 0.0185 9.866 3.520 3.291 0.9055 0.2316 -0.3557 Baa -0.0064 -0.862 -0.308 -0.287 -0.6581 0.7495 0.0724 9 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 -0.1899 -0.2582 0.9472 Bcc 0.0115 1.545 0.551 0.515 0.7286 0.6096 0.3123 Baa -0.0040 -2.125 -0.758 -0.709 0.8073 -0.4984 -0.3160 10 H(1) Bbb -0.0037 -1.976 -0.705 -0.659 -0.0367 -0.5768 0.8161 Bcc 0.0077 4.101 1.463 1.368 0.5890 0.6472 0.4840 Baa -0.0053 -2.836 -1.012 -0.946 -0.3904 0.1980 0.8991 11 H(1) Bbb -0.0049 -2.624 -0.936 -0.875 0.7972 -0.4159 0.4377 Bcc 0.0102 5.461 1.948 1.821 0.4606 0.8876 0.0045 Baa -0.0016 -0.209 -0.075 -0.070 -0.5390 0.5001 0.6778 12 C(13) Bbb -0.0013 -0.178 -0.063 -0.059 0.3153 -0.6264 0.7129 Bcc 0.0029 0.387 0.138 0.129 0.7811 0.5979 0.1800 Baa -0.0015 -0.796 -0.284 -0.266 -0.2324 0.6346 0.7371 13 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.5104 -0.5656 0.6478 Bcc 0.0030 1.589 0.567 0.530 0.8280 0.5267 -0.1925 Baa -0.0013 -0.701 -0.250 -0.234 -0.1238 -0.0753 0.9894 14 H(1) Bbb -0.0013 -0.668 -0.238 -0.223 -0.4349 0.9004 0.0141 Bcc 0.0026 1.369 0.488 0.457 0.8919 0.4286 0.1442 Baa -0.0011 -0.574 -0.205 -0.191 -0.5475 0.4860 0.6812 15 H(1) Bbb -0.0010 -0.525 -0.187 -0.175 0.4238 -0.5409 0.7265 Bcc 0.0021 1.099 0.392 0.367 0.7216 0.6864 0.0902 Baa -0.0113 0.816 0.291 0.272 0.8796 0.3559 -0.3156 16 O(17) Bbb -0.0092 0.665 0.237 0.222 0.1776 0.3697 0.9120 Bcc 0.0205 -1.480 -0.528 -0.494 -0.4413 0.8583 -0.2620 Baa -0.0027 0.197 0.070 0.066 0.1659 0.2939 0.9413 17 O(17) Bbb -0.0016 0.118 0.042 0.040 0.2889 0.8982 -0.3313 Bcc 0.0044 -0.316 -0.113 -0.105 0.9429 -0.3270 -0.0641 Baa -0.0014 -0.750 -0.268 -0.250 0.1738 0.7195 -0.6724 18 H(1) Bbb -0.0012 -0.652 -0.233 -0.218 0.3819 0.5801 0.7195 Bcc 0.0026 1.403 0.501 0.468 0.9077 -0.3818 -0.1740 Baa -0.8486 61.404 21.910 20.482 0.0909 0.7774 0.6224 19 O(17) Bbb -0.7495 54.235 19.352 18.091 0.9842 0.0253 -0.1754 Bcc 1.5981 -115.639 -41.263 -38.573 0.1521 -0.6285 0.7628 Baa -1.5370 111.213 39.684 37.097 0.5060 0.7139 0.4841 20 O(17) Bbb -1.5020 108.681 38.780 36.252 0.8466 -0.3038 -0.4369 Bcc 3.0389 -219.894 -78.464 -73.349 0.1648 -0.6309 0.7581 --------------------------------------------------------------------------------- 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 1 0.003493467 -0.000342822 -0.001651886 2 6 -0.000576352 0.000097419 -0.001238645 3 1 -0.001827477 -0.002238532 -0.002044057 4 1 -0.001345453 0.003290950 -0.002119005 5 6 0.005526211 0.000830023 -0.000864782 6 1 0.001052222 0.002875104 0.000939124 7 6 -0.005782223 -0.001185978 0.001969140 8 1 0.000341228 0.000489975 0.002883333 9 6 0.000516428 -0.000828907 -0.000528474 10 1 0.000774175 -0.000951285 -0.003435190 11 1 0.002672340 -0.002751173 0.001641431 12 6 -0.000990371 -0.000269326 0.000078929 13 1 -0.001115886 -0.000027185 0.003874559 14 1 -0.002995479 0.001480738 -0.001405382 15 1 -0.000776617 -0.004141127 -0.000904498 16 8 -0.006253241 -0.002637248 -0.014071482 17 8 0.002473575 -0.006476616 0.017231064 18 1 -0.004823259 0.011000494 -0.000375867 19 8 -0.000480359 -0.013831970 -0.010931516 20 8 0.010117069 0.015617465 0.010953204 ------------------------------------------------------------------- Cartesian Forces: Max 0.017231064 RMS 0.005366434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021532670 RMS 0.003983692 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00290 0.00395 0.00431 0.00523 Eigenvalues --- 0.00674 0.01236 0.03370 0.03491 0.03997 Eigenvalues --- 0.04775 0.04797 0.04810 0.05362 0.05565 Eigenvalues --- 0.05575 0.05763 0.07690 0.08243 0.08547 Eigenvalues --- 0.12369 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17089 0.17511 Eigenvalues --- 0.19091 0.19690 0.21925 0.25000 0.25000 Eigenvalues --- 0.27986 0.28877 0.29602 0.29862 0.33950 Eigenvalues --- 0.33961 0.34043 0.34079 0.34143 0.34242 Eigenvalues --- 0.34290 0.34325 0.34442 0.34470 0.34920 Eigenvalues --- 0.37171 0.40357 0.52422 0.60865 RFO step: Lambda=-3.97699293D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05212532 RMS(Int)= 0.00059584 Iteration 2 RMS(Cart)= 0.00073201 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06923 -0.00384 0.00000 -0.01108 -0.01108 2.05815 R2 2.06843 -0.00340 0.00000 -0.00981 -0.00981 2.05862 R3 2.06784 -0.00411 0.00000 -0.01184 -0.01184 2.05600 R4 2.88239 -0.00697 0.00000 -0.02304 -0.02304 2.85934 R5 2.07414 -0.00316 0.00000 -0.00921 -0.00921 2.06493 R6 2.92170 -0.00790 0.00000 -0.02784 -0.02784 2.89386 R7 2.71071 -0.00914 0.00000 -0.02242 -0.02242 2.68829 R8 2.06544 -0.00284 0.00000 -0.00814 -0.00814 2.05730 R9 2.88765 -0.00760 0.00000 -0.02535 -0.02535 2.86230 R10 2.79105 -0.00965 0.00000 -0.02732 -0.02732 2.76373 R11 2.07258 -0.00360 0.00000 -0.01044 -0.01044 2.06213 R12 2.07396 -0.00416 0.00000 -0.01210 -0.01210 2.06186 R13 2.90260 -0.00668 0.00000 -0.02281 -0.02281 2.87979 R14 2.07198 -0.00399 0.00000 -0.01156 -0.01156 2.06042 R15 2.06591 -0.00354 0.00000 -0.01016 -0.01016 2.05575 R16 2.07090 -0.00430 0.00000 -0.01246 -0.01246 2.05844 R17 2.75589 -0.01757 0.00000 -0.04677 -0.04677 2.70912 R18 1.84197 -0.01200 0.00000 -0.02272 -0.02272 1.81925 R19 2.50262 -0.02153 0.00000 -0.03515 -0.03515 2.46747 A1 1.89545 0.00065 0.00000 0.00225 0.00222 1.89767 A2 1.89339 0.00053 0.00000 0.00475 0.00475 1.89814 A3 1.91449 -0.00042 0.00000 -0.00270 -0.00271 1.91178 A4 1.89027 0.00081 0.00000 0.00519 0.00518 1.89545 A5 1.94844 -0.00123 0.00000 -0.00824 -0.00826 1.94018 A6 1.92073 -0.00027 0.00000 -0.00076 -0.00076 1.91997 A7 1.92268 0.00077 0.00000 0.00728 0.00727 1.92995 A8 2.00992 -0.00202 0.00000 -0.01342 -0.01344 1.99648 A9 1.83159 0.00082 0.00000 0.00113 0.00104 1.83263 A10 1.86388 0.00046 0.00000 0.00218 0.00221 1.86609 A11 1.89512 -0.00003 0.00000 0.00738 0.00736 1.90248 A12 1.93893 0.00009 0.00000 -0.00337 -0.00341 1.93552 A13 1.89575 0.00055 0.00000 -0.00004 -0.00009 1.89567 A14 2.06625 -0.00261 0.00000 -0.01681 -0.01683 2.04942 A15 1.86203 0.00073 0.00000 0.00285 0.00285 1.86488 A16 1.94062 0.00085 0.00000 0.00340 0.00332 1.94395 A17 1.85018 -0.00004 0.00000 0.01046 0.01044 1.86061 A18 1.83461 0.00074 0.00000 0.00333 0.00331 1.83793 A19 1.91906 0.00059 0.00000 -0.00258 -0.00265 1.91640 A20 1.86425 0.00062 0.00000 0.00390 0.00395 1.86820 A21 1.98832 -0.00255 0.00000 -0.01351 -0.01355 1.97477 A22 1.85462 -0.00017 0.00000 0.00622 0.00621 1.86082 A23 1.92565 0.00062 0.00000 -0.00099 -0.00108 1.92457 A24 1.90615 0.00104 0.00000 0.00866 0.00868 1.91483 A25 1.93930 -0.00058 0.00000 -0.00370 -0.00372 1.93558 A26 1.95695 -0.00101 0.00000 -0.00707 -0.00708 1.94987 A27 1.91626 0.00008 0.00000 0.00156 0.00156 1.91783 A28 1.87553 0.00063 0.00000 0.00193 0.00191 1.87744 A29 1.88244 0.00046 0.00000 0.00455 0.00455 1.88700 A30 1.89100 0.00050 0.00000 0.00332 0.00332 1.89432 A31 1.88872 -0.00272 0.00000 -0.01071 -0.01071 1.87801 A32 1.75041 -0.00076 0.00000 -0.00463 -0.00463 1.74579 A33 1.96167 -0.00395 0.00000 -0.01556 -0.01556 1.94611 D1 -1.16858 0.00016 0.00000 -0.00021 -0.00019 -1.16877 D2 0.94028 -0.00008 0.00000 -0.00128 -0.00129 0.93899 D3 3.07779 -0.00062 0.00000 -0.01298 -0.01297 3.06482 D4 3.01274 0.00042 0.00000 0.00412 0.00413 3.01687 D5 -1.16158 0.00018 0.00000 0.00305 0.00303 -1.15855 D6 0.97594 -0.00036 0.00000 -0.00865 -0.00866 0.96728 D7 0.91322 0.00039 0.00000 0.00349 0.00350 0.91672 D8 3.02208 0.00015 0.00000 0.00242 0.00241 3.02449 D9 -1.12359 -0.00039 0.00000 -0.00928 -0.00928 -1.13287 D10 3.05560 -0.00057 0.00000 -0.03143 -0.03140 3.02421 D11 0.82164 -0.00010 0.00000 -0.02193 -0.02193 0.79971 D12 -1.24006 0.00002 0.00000 -0.01790 -0.01789 -1.25795 D13 -1.08695 -0.00057 0.00000 -0.02928 -0.02925 -1.11620 D14 2.96228 -0.00010 0.00000 -0.01978 -0.01979 2.94249 D15 0.90057 0.00001 0.00000 -0.01575 -0.01575 0.88483 D16 0.97672 -0.00029 0.00000 -0.02093 -0.02094 0.95578 D17 -1.25724 0.00019 0.00000 -0.01144 -0.01147 -1.26871 D18 2.96424 0.00030 0.00000 -0.00741 -0.00743 2.95681 D19 2.97220 0.00129 0.00000 0.02406 0.02408 2.99628 D20 0.91657 -0.00001 0.00000 0.01151 0.01150 0.92807 D21 -1.12812 -0.00060 0.00000 0.00633 0.00632 -1.12180 D22 -0.92871 -0.00005 0.00000 -0.02009 -0.02011 -0.94883 D23 -2.93397 -0.00049 0.00000 -0.02822 -0.02822 -2.96219 D24 1.24304 -0.00066 0.00000 -0.03349 -0.03348 1.20957 D25 -3.14141 0.00064 0.00000 -0.00839 -0.00840 3.13337 D26 1.13651 0.00020 0.00000 -0.01651 -0.01651 1.12001 D27 -0.96966 0.00003 0.00000 -0.02179 -0.02176 -0.99142 D28 1.14735 -0.00013 0.00000 -0.02407 -0.02409 1.12326 D29 -0.85791 -0.00056 0.00000 -0.03220 -0.03220 -0.89011 D30 -2.96408 -0.00073 0.00000 -0.03747 -0.03746 -3.00153 D31 -1.27825 -0.00086 0.00000 0.01222 0.01220 -1.26605 D32 0.74008 0.00010 0.00000 0.01841 0.01841 0.75849 D33 2.79677 0.00140 0.00000 0.02861 0.02863 2.82541 D34 0.97632 -0.00004 0.00000 -0.00165 -0.00167 0.97465 D35 -1.12292 0.00025 0.00000 0.00329 0.00326 -1.11966 D36 3.05725 0.00022 0.00000 0.00268 0.00266 3.05991 D37 -3.13865 -0.00068 0.00000 -0.01600 -0.01598 3.12855 D38 1.04529 -0.00039 0.00000 -0.01105 -0.01105 1.03424 D39 -1.05772 -0.00042 0.00000 -0.01166 -0.01166 -1.06937 D40 -1.10625 0.00009 0.00000 -0.00395 -0.00393 -1.11018 D41 3.07770 0.00038 0.00000 0.00099 0.00100 3.07870 D42 0.97469 0.00035 0.00000 0.00038 0.00040 0.97509 D43 -1.97301 0.00074 0.00000 0.08036 0.08036 -1.89265 Item Value Threshold Converged? Maximum Force 0.021533 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.183164 0.001800 NO RMS Displacement 0.052109 0.001200 NO Predicted change in Energy=-2.047825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.901306 -0.509609 2.277128 2 6 0 0.122724 -0.673469 1.944400 3 1 0 0.735517 0.165404 2.272298 4 1 0 0.500459 -1.581764 2.409194 5 6 0 0.149058 -0.813302 0.438005 6 1 0 -0.362556 -1.727785 0.128172 7 6 0 -0.511481 0.344271 -0.316176 8 1 0 -0.335514 0.209907 -1.382104 9 6 0 -0.168632 1.751489 0.126997 10 1 0 -0.362060 1.860028 1.195452 11 1 0 -0.857945 2.424775 -0.384870 12 6 0 1.268093 2.146749 -0.192254 13 1 0 1.476535 2.029539 -1.256032 14 1 0 1.984327 1.535059 0.352061 15 1 0 1.432635 3.190563 0.072149 16 8 0 1.527453 -0.917038 0.101853 17 8 0 1.610394 -1.248358 -1.290469 18 1 0 1.904128 -2.163018 -1.227891 19 8 0 -1.953819 0.215595 -0.111191 20 8 0 -2.446263 -0.785442 -0.789686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089126 0.000000 3 H 1.770552 1.089376 0.000000 4 H 1.769718 1.087988 1.768216 0.000000 5 C 2.139595 1.513100 2.160192 2.144669 0.000000 6 H 2.528283 2.155403 3.063855 2.443190 1.092715 7 C 2.757952 2.558947 2.878749 3.487302 1.531363 8 H 3.771976 3.472169 3.808378 4.275848 2.143493 9 C 3.205064 3.044382 2.816996 4.094714 2.603037 10 H 2.660073 2.685990 2.288236 3.750072 2.825183 11 H 3.962161 3.998290 3.834634 5.069952 3.489458 12 C 4.226154 3.718977 3.206772 4.610706 3.226664 13 H 4.958288 4.402479 4.058722 5.237186 3.565627 14 H 4.026589 3.298287 2.668856 4.018488 2.981676 15 H 4.899029 4.489090 3.805025 5.394983 4.220468 16 O 3.285831 2.329714 2.551406 2.611590 1.422579 17 O 4.425170 3.606666 3.931596 3.876935 2.304865 18 H 4.784284 3.931359 4.363316 3.941641 2.770779 19 O 2.708832 3.054164 3.593893 3.950484 2.404649 20 O 3.445043 3.753326 4.517032 4.421553 2.871183 6 7 8 9 10 6 H 0.000000 7 C 2.124391 0.000000 8 H 2.456891 1.088678 0.000000 9 C 3.484674 1.514665 2.163726 0.000000 10 H 3.743192 2.145895 3.060621 1.091234 0.000000 11 H 4.213357 2.110273 2.484563 1.091089 1.749931 12 C 4.215887 2.535974 2.781843 1.523919 2.159939 13 H 4.406332 2.770499 2.571085 2.167177 3.069029 14 H 4.025436 2.844920 3.185124 2.175483 2.514447 15 H 5.236029 3.468683 3.758392 2.153601 2.500613 16 O 2.056730 2.433700 2.634915 3.162020 3.532465 17 O 2.476878 2.826317 2.433411 3.764734 4.442121 18 H 2.676974 3.599012 3.266580 4.632000 5.214700 19 O 2.523121 1.462503 2.057709 2.366980 2.635369 20 O 2.464205 2.289944 2.407684 3.530429 3.909371 11 12 13 14 15 11 H 0.000000 12 C 2.152774 0.000000 13 H 2.522882 1.090325 0.000000 14 H 3.068089 1.087858 1.757363 0.000000 15 H 2.458059 1.089280 1.764644 1.767317 0.000000 16 O 4.134578 3.088779 3.244805 2.506814 4.108802 17 O 4.517158 3.584689 3.280810 3.253481 4.646756 18 H 5.421031 4.477854 4.214399 4.022245 5.529307 19 O 2.481192 3.757212 4.045786 4.179064 4.511332 20 O 3.604459 4.769812 4.850767 5.130150 5.621141 16 17 18 19 20 16 O 0.000000 17 O 1.433602 0.000000 18 H 1.860799 0.962704 0.000000 19 O 3.667083 4.029575 4.667823 0.000000 20 O 4.074626 4.113580 4.584282 1.305731 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 1 0 -0.898735 -0.374368 2.309411 2 6 0 0.114792 -0.591439 1.974988 3 1 0 0.762010 0.237412 2.259338 4 1 0 0.463355 -1.491814 2.476533 5 6 0 0.119548 -0.798962 0.476194 6 1 0 -0.429196 -1.706317 0.212351 7 6 0 -0.505432 0.348096 -0.323013 8 1 0 -0.346176 0.159948 -1.383418 9 6 0 -0.105476 1.759650 0.053498 10 1 0 -0.283117 1.922789 1.117744 11 1 0 -0.774670 2.435100 -0.481684 12 6 0 1.341463 2.085746 -0.296299 13 1 0 1.533835 1.913591 -1.355622 14 1 0 2.040211 1.472210 0.268291 15 1 0 1.547736 3.133311 -0.080452 16 8 0 1.489380 -0.969559 0.132408 17 8 0 1.544785 -1.365314 -1.244371 18 1 0 1.804811 -2.286739 -1.143566 19 8 0 -1.949263 0.283266 -0.099257 20 8 0 -2.486081 -0.727601 -0.727672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6750408 1.3227810 1.0834993 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 510.7651770190 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 = 510.7523205951 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 0.021369 -0.005527 0.015612 Ang= 3.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.861981421 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000159506 0.000004042 0.000425638 2 6 -0.000945193 -0.000626907 0.000643455 3 1 0.000040751 -0.000308829 0.000078014 4 1 -0.000076936 0.000144946 0.000340821 5 6 0.003797195 0.000875745 0.001870372 6 1 -0.000072558 -0.000435681 0.000189380 7 6 -0.004276579 0.001258222 0.001537646 8 1 -0.000303745 0.000489153 -0.000053926 9 6 0.000631768 0.000350853 -0.000182425 10 1 -0.000486984 0.000287954 -0.000281151 11 1 0.000190769 0.000242653 0.000088335 12 6 0.000196352 0.001183137 0.000376298 13 1 0.000282781 -0.000102583 0.000061608 14 1 0.000003404 0.000459910 -0.000210829 15 1 0.000347178 -0.000012532 -0.000212246 16 8 -0.002927291 -0.001313489 -0.005949573 17 8 0.002641395 -0.001124326 0.005672419 18 1 -0.000140919 0.000204944 -0.002347643 19 8 0.001383646 -0.004550639 -0.004580881 20 8 -0.000444541 0.002973427 0.002534690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949573 RMS 0.001814507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957272 RMS 0.001212279 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.93D-03 DEPred=-2.05D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1948D-01 Trust test= 9.44D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00289 0.00394 0.00431 0.00527 Eigenvalues --- 0.00674 0.01240 0.03474 0.03590 0.04099 Eigenvalues --- 0.04814 0.04840 0.05040 0.05421 0.05580 Eigenvalues --- 0.05630 0.05783 0.07603 0.08091 0.08411 Eigenvalues --- 0.12264 0.15723 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.16896 0.17329 Eigenvalues --- 0.19259 0.19572 0.22079 0.24209 0.25059 Eigenvalues --- 0.28219 0.29108 0.29725 0.31091 0.33932 Eigenvalues --- 0.33981 0.34055 0.34104 0.34182 0.34258 Eigenvalues --- 0.34306 0.34375 0.34459 0.34585 0.35789 Eigenvalues --- 0.37030 0.41252 0.52219 0.57982 RFO step: Lambda=-7.97744975D-04 EMin= 2.27158417D-03 Quartic linear search produced a step of -0.04725. Iteration 1 RMS(Cart)= 0.06646684 RMS(Int)= 0.00108974 Iteration 2 RMS(Cart)= 0.00159733 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 -0.00002 0.00052 -0.00259 -0.00207 2.05608 R2 2.05862 -0.00019 0.00046 -0.00277 -0.00231 2.05631 R3 2.05600 0.00000 0.00056 -0.00272 -0.00216 2.05384 R4 2.85934 0.00142 0.00109 -0.00077 0.00032 2.85966 R5 2.06493 0.00034 0.00043 -0.00115 -0.00071 2.06422 R6 2.89386 0.00347 0.00132 0.00535 0.00667 2.90053 R7 2.68829 0.00037 0.00106 -0.00426 -0.00320 2.68508 R8 2.05730 -0.00006 0.00038 -0.00202 -0.00163 2.05567 R9 2.86230 0.00240 0.00120 0.00185 0.00305 2.86535 R10 2.76373 -0.00107 0.00129 -0.00916 -0.00787 2.75586 R11 2.06213 -0.00016 0.00049 -0.00283 -0.00234 2.05979 R12 2.06186 -0.00001 0.00057 -0.00280 -0.00223 2.05963 R13 2.87979 0.00118 0.00108 -0.00137 -0.00029 2.87949 R14 2.06042 0.00001 0.00055 -0.00263 -0.00208 2.05833 R15 2.05575 -0.00036 0.00048 -0.00332 -0.00284 2.05292 R16 2.05844 -0.00001 0.00059 -0.00288 -0.00229 2.05615 R17 2.70912 -0.00287 0.00221 -0.01801 -0.01580 2.69332 R18 1.81925 -0.00039 0.00107 -0.00589 -0.00482 1.81443 R19 2.46747 -0.00343 0.00166 -0.01336 -0.01170 2.45578 A1 1.89767 -0.00024 -0.00011 -0.00037 -0.00047 1.89720 A2 1.89814 -0.00044 -0.00022 -0.00102 -0.00125 1.89689 A3 1.91178 0.00059 0.00013 0.00336 0.00349 1.91527 A4 1.89545 -0.00031 -0.00024 -0.00162 -0.00186 1.89359 A5 1.94018 -0.00002 0.00039 -0.00228 -0.00189 1.93829 A6 1.91997 0.00039 0.00004 0.00186 0.00190 1.92186 A7 1.92995 -0.00030 -0.00034 -0.00695 -0.00729 1.92266 A8 1.99648 0.00009 0.00063 0.00168 0.00222 1.99870 A9 1.83263 0.00012 -0.00005 0.00765 0.00751 1.84014 A10 1.86609 -0.00027 -0.00010 -0.00599 -0.00608 1.86000 A11 1.90248 -0.00061 -0.00035 -0.00815 -0.00845 1.89403 A12 1.93552 0.00094 0.00016 0.01141 0.01152 1.94704 A13 1.89567 -0.00036 0.00000 -0.00245 -0.00243 1.89324 A14 2.04942 0.00162 0.00080 0.00730 0.00808 2.05750 A15 1.86488 -0.00037 -0.00013 0.00225 0.00207 1.86695 A16 1.94395 -0.00073 -0.00016 -0.00533 -0.00548 1.93847 A17 1.86061 -0.00010 -0.00049 -0.00552 -0.00601 1.85461 A18 1.83793 -0.00017 -0.00016 0.00307 0.00287 1.84080 A19 1.91640 -0.00057 0.00013 0.00048 0.00058 1.91699 A20 1.86820 -0.00058 -0.00019 -0.00251 -0.00269 1.86551 A21 1.97477 0.00215 0.00064 0.00788 0.00851 1.98329 A22 1.86082 0.00015 -0.00029 -0.00368 -0.00398 1.85684 A23 1.92457 -0.00047 0.00005 0.00093 0.00096 1.92552 A24 1.91483 -0.00080 -0.00041 -0.00392 -0.00432 1.91051 A25 1.93558 0.00018 0.00018 0.00016 0.00033 1.93591 A26 1.94987 0.00030 0.00033 0.00001 0.00035 1.95021 A27 1.91783 0.00045 -0.00007 0.00325 0.00317 1.92100 A28 1.87744 -0.00030 -0.00009 -0.00174 -0.00183 1.87561 A29 1.88700 -0.00030 -0.00022 -0.00042 -0.00064 1.88636 A30 1.89432 -0.00039 -0.00016 -0.00141 -0.00156 1.89276 A31 1.87801 0.00596 0.00051 0.02007 0.02058 1.89859 A32 1.74579 0.00424 0.00022 0.02392 0.02414 1.76993 A33 1.94611 0.00475 0.00074 0.01438 0.01512 1.96122 D1 -1.16877 -0.00014 0.00001 -0.00952 -0.00952 -1.17829 D2 0.93899 -0.00066 0.00006 -0.02138 -0.02133 0.91767 D3 3.06482 0.00066 0.00061 -0.00077 -0.00015 3.06467 D4 3.01687 -0.00022 -0.00019 -0.00982 -0.01002 3.00685 D5 -1.15855 -0.00073 -0.00014 -0.02168 -0.02182 -1.18037 D6 0.96728 0.00058 0.00041 -0.00106 -0.00065 0.96663 D7 0.91672 -0.00008 -0.00017 -0.00755 -0.00772 0.90900 D8 3.02449 -0.00059 -0.00011 -0.01941 -0.01952 3.00497 D9 -1.13287 0.00073 0.00044 0.00120 0.00165 -1.13122 D10 3.02421 0.00041 0.00148 -0.06191 -0.06041 2.96379 D11 0.79971 0.00043 0.00104 -0.05824 -0.05718 0.74253 D12 -1.25795 -0.00007 0.00085 -0.06837 -0.06752 -1.32547 D13 -1.11620 -0.00011 0.00138 -0.07410 -0.07271 -1.18891 D14 2.94249 -0.00009 0.00093 -0.07043 -0.06948 2.87301 D15 0.88483 -0.00059 0.00074 -0.08056 -0.07982 0.80501 D16 0.95578 -0.00049 0.00099 -0.08119 -0.08022 0.87556 D17 -1.26871 -0.00047 0.00054 -0.07752 -0.07699 -1.34570 D18 2.95681 -0.00097 0.00035 -0.08765 -0.08733 2.86948 D19 2.99628 -0.00055 -0.00114 -0.01151 -0.01270 2.98358 D20 0.92807 0.00003 -0.00054 -0.00351 -0.00406 0.92401 D21 -1.12180 0.00018 -0.00030 0.00208 0.00183 -1.11997 D22 -0.94883 -0.00045 0.00095 -0.03462 -0.03369 -0.98251 D23 -2.96219 -0.00002 0.00133 -0.02916 -0.02784 -2.99003 D24 1.20957 0.00005 0.00158 -0.02739 -0.02582 1.18375 D25 3.13337 -0.00066 0.00040 -0.03249 -0.03210 3.10127 D26 1.12001 -0.00023 0.00078 -0.02703 -0.02625 1.09376 D27 -0.99142 -0.00016 0.00103 -0.02527 -0.02423 -1.01565 D28 1.12326 -0.00009 0.00114 -0.02512 -0.02398 1.09928 D29 -0.89011 0.00034 0.00152 -0.01966 -0.01813 -0.90824 D30 -3.00153 0.00041 0.00177 -0.01789 -0.01611 -3.01764 D31 -1.26605 0.00082 -0.00058 0.01974 0.01916 -1.24689 D32 0.75849 0.00018 -0.00087 0.01534 0.01447 0.77296 D33 2.82541 -0.00079 -0.00135 0.00811 0.00676 2.83217 D34 0.97465 -0.00023 0.00008 -0.02870 -0.02863 0.94602 D35 -1.11966 -0.00018 -0.00015 -0.02661 -0.02677 -1.14642 D36 3.05991 -0.00020 -0.00013 -0.02704 -0.02717 3.03274 D37 3.12855 0.00022 0.00076 -0.02166 -0.02090 3.10765 D38 1.03424 0.00027 0.00052 -0.01956 -0.01904 1.01521 D39 -1.06937 0.00026 0.00055 -0.01999 -0.01944 -1.08881 D40 -1.11018 -0.00035 0.00019 -0.02794 -0.02776 -1.13793 D41 3.07870 -0.00030 -0.00005 -0.02585 -0.02590 3.05281 D42 0.97509 -0.00031 -0.00002 -0.02628 -0.02630 0.94879 D43 -1.89265 0.00006 -0.00380 0.03475 0.03096 -1.86169 Item Value Threshold Converged? Maximum Force 0.005957 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.211435 0.001800 NO RMS Displacement 0.066519 0.001200 NO Predicted change in Energy=-4.212239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.830982 -0.440138 2.294904 2 6 0 0.175092 -0.648238 1.936683 3 1 0 0.827507 0.170437 2.233676 4 1 0 0.530650 -1.560792 2.407919 5 6 0 0.158307 -0.811784 0.432372 6 1 0 -0.388307 -1.716895 0.158162 7 6 0 -0.503702 0.346318 -0.326863 8 1 0 -0.303842 0.221222 -1.388817 9 6 0 -0.191488 1.760060 0.123651 10 1 0 -0.437094 1.874536 1.179426 11 1 0 -0.863809 2.421970 -0.422021 12 6 0 1.251207 2.178244 -0.132485 13 1 0 1.517608 2.035362 -1.178917 14 1 0 1.950091 1.598589 0.463947 15 1 0 1.383190 3.230965 0.108862 16 8 0 1.518380 -0.973990 0.054477 17 8 0 1.571492 -1.344030 -1.320865 18 1 0 1.808918 -2.272291 -1.258771 19 8 0 -1.944738 0.194791 -0.161914 20 8 0 -2.416733 -0.810746 -0.836393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088032 0.000000 3 H 1.768372 1.088154 0.000000 4 H 1.767110 1.086847 1.765117 0.000000 5 C 2.141457 1.513269 2.158075 2.145329 0.000000 6 H 2.528188 2.150020 3.057448 2.435212 1.092339 7 C 2.756680 2.563893 2.891265 3.490843 1.534893 8 H 3.779560 3.470489 3.795390 4.276348 2.144158 9 C 3.156606 3.036670 2.831512 4.094804 2.613818 10 H 2.599452 2.704182 2.369517 3.774546 2.851124 11 H 3.946444 4.008614 3.870746 5.080892 3.497410 12 C 4.133238 3.664490 3.132017 4.577472 3.233228 13 H 4.869436 4.325624 3.949681 5.174148 3.542625 14 H 3.904251 3.219907 2.536090 3.971841 3.003562 15 H 4.812310 4.455182 3.767021 5.382696 4.236604 16 O 3.289987 2.335217 2.556546 2.618900 1.420885 17 O 4.434263 3.611880 3.934703 3.877392 2.313918 18 H 4.791082 3.939272 4.373475 3.947761 2.778050 19 O 2.771198 3.099757 3.663986 3.976639 2.406069 20 O 3.529444 3.799200 4.573089 4.446930 2.870644 6 7 8 9 10 6 H 0.000000 7 C 2.122597 0.000000 8 H 2.481245 1.087814 0.000000 9 C 3.482692 1.516280 2.160602 0.000000 10 H 3.734132 2.146810 3.057299 1.089995 0.000000 11 H 4.206295 2.108806 2.468106 1.089907 1.745395 12 C 4.236106 2.544296 2.797585 1.523763 2.159563 13 H 4.415850 2.768494 2.579310 2.166445 3.067329 14 H 4.068666 2.866124 3.226467 2.174451 2.507332 15 H 5.255659 3.474393 3.761339 2.154853 2.509869 16 O 2.048931 2.444883 2.613833 3.225440 3.633661 17 O 2.483417 2.855127 2.443668 3.850987 4.543682 18 H 2.672820 3.615769 3.270822 4.708776 5.309007 19 O 2.485854 1.458339 2.049032 2.367594 2.625590 20 O 2.434082 2.293056 2.415458 3.533050 3.897850 11 12 13 14 15 11 H 0.000000 12 C 2.148610 0.000000 13 H 2.528538 1.089222 0.000000 14 H 3.062830 1.086357 1.754086 0.000000 15 H 2.446489 1.088066 1.762359 1.764119 0.000000 16 O 4.175454 3.169056 3.252301 2.640493 4.207479 17 O 4.573988 3.731119 3.382802 3.462355 4.796891 18 H 5.466233 4.624590 4.318231 4.239269 5.686607 19 O 2.489255 3.761519 4.050906 4.187129 4.512956 20 O 3.610226 4.783653 4.867925 5.154118 5.627464 16 17 18 19 20 16 O 0.000000 17 O 1.425243 0.000000 18 H 1.869390 0.960153 0.000000 19 O 3.661430 4.009366 4.623801 0.000000 20 O 4.037996 4.052782 4.491174 1.299541 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 1 0 -0.726233 -0.162371 2.382659 2 6 0 0.262369 -0.412830 2.003515 3 1 0 0.926547 0.431634 2.176225 4 1 0 0.641095 -1.268141 2.556909 5 6 0 0.175633 -0.743704 0.529411 6 1 0 -0.381649 -1.671883 0.384067 7 6 0 -0.523077 0.324453 -0.323078 8 1 0 -0.372813 0.080544 -1.372492 9 6 0 -0.192571 1.778630 -0.048777 10 1 0 -0.388803 2.011456 0.997824 11 1 0 -0.890765 2.377664 -0.633227 12 6 0 1.235876 2.160398 -0.417078 13 1 0 1.453363 1.900317 -1.452193 14 1 0 1.962834 1.648689 0.207307 15 1 0 1.377193 3.233046 -0.301567 16 8 0 1.516850 -0.952014 0.109103 17 8 0 1.506309 -1.473892 -1.217112 18 1 0 1.747955 -2.390200 -1.062575 19 8 0 -1.954579 0.197450 -0.075233 20 8 0 -2.455843 -0.875600 -0.610120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6235023 1.3422619 1.0734748 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 509.7238684467 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 = 509.7110178498 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999140 0.032864 -0.018467 -0.017279 Ang= 4.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862252202 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000686876 0.000091336 0.000192788 2 6 0.000429461 -0.000133868 -0.000311619 3 1 0.000352772 0.000656842 0.000450646 4 1 0.000212177 -0.000566676 0.000494850 5 6 0.000624438 -0.000742013 -0.000321626 6 1 -0.000751232 -0.000490875 -0.000281716 7 6 -0.000507523 -0.000492533 -0.000014580 8 1 0.000646134 -0.000080334 -0.000831962 9 6 -0.000285083 0.000117990 -0.000301446 10 1 -0.000300252 -0.000048791 0.000820160 11 1 -0.000488542 0.000633922 -0.000384938 12 6 -0.000642154 -0.000599939 -0.000250828 13 1 0.000406693 -0.000112171 -0.000649827 14 1 0.001048018 -0.000649411 0.000468324 15 1 0.000165819 0.000564773 0.000285156 16 8 0.000879576 0.001071441 -0.000662905 17 8 -0.000603254 0.002648393 0.000706408 18 1 0.000300021 -0.002319156 0.000255614 19 8 -0.000114188 0.001353762 0.000905190 20 8 -0.000686004 -0.000902692 -0.000567688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648393 RMS 0.000720175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002332629 RMS 0.000581973 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.71D-04 DEPred=-4.21D-04 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6713D-01 Trust test= 6.43D-01 RLast= 2.56D-01 DXMaxT set to 7.67D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00325 0.00365 0.00435 0.00512 Eigenvalues --- 0.00674 0.01240 0.03427 0.03453 0.04138 Eigenvalues --- 0.04783 0.04801 0.05335 0.05414 0.05555 Eigenvalues --- 0.05652 0.05760 0.07630 0.08133 0.08498 Eigenvalues --- 0.12320 0.14917 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16070 0.17109 0.17591 Eigenvalues --- 0.19462 0.19929 0.21777 0.24567 0.25753 Eigenvalues --- 0.28125 0.29050 0.29897 0.30515 0.33931 Eigenvalues --- 0.33979 0.34062 0.34109 0.34170 0.34252 Eigenvalues --- 0.34308 0.34354 0.34459 0.34884 0.36304 Eigenvalues --- 0.36831 0.41162 0.53823 0.58101 RFO step: Lambda=-1.87298696D-04 EMin= 2.78106261D-03 Quartic linear search produced a step of -0.24140. Iteration 1 RMS(Cart)= 0.03631702 RMS(Int)= 0.00043998 Iteration 2 RMS(Cart)= 0.00073734 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 0.00072 0.00050 0.00045 0.00095 2.05703 R2 2.05631 0.00083 0.00056 0.00058 0.00113 2.05745 R3 2.05384 0.00076 0.00052 0.00049 0.00101 2.05485 R4 2.85966 0.00083 -0.00008 0.00206 0.00198 2.86165 R5 2.06422 0.00085 0.00017 0.00144 0.00161 2.06583 R6 2.90053 0.00042 -0.00161 0.00423 0.00262 2.90315 R7 2.68508 0.00031 0.00077 -0.00115 -0.00038 2.68470 R8 2.05567 0.00094 0.00039 0.00115 0.00154 2.05721 R9 2.86535 -0.00011 -0.00074 0.00107 0.00033 2.86569 R10 2.75586 0.00078 0.00190 -0.00242 -0.00052 2.75534 R11 2.05979 0.00086 0.00057 0.00063 0.00119 2.06099 R12 2.05963 0.00088 0.00054 0.00073 0.00126 2.06089 R13 2.87949 0.00073 0.00007 0.00157 0.00164 2.88114 R14 2.05833 0.00074 0.00050 0.00049 0.00099 2.05933 R15 2.05292 0.00128 0.00069 0.00126 0.00195 2.05487 R16 2.05615 0.00063 0.00055 0.00015 0.00070 2.05685 R17 2.69332 -0.00103 0.00381 -0.01014 -0.00633 2.68699 R18 1.81443 0.00233 0.00116 0.00075 0.00191 1.81634 R19 2.45578 0.00124 0.00282 -0.00451 -0.00168 2.45409 A1 1.89720 -0.00011 0.00011 -0.00106 -0.00094 1.89626 A2 1.89689 -0.00008 0.00030 -0.00137 -0.00106 1.89582 A3 1.91527 -0.00020 -0.00084 0.00039 -0.00045 1.91482 A4 1.89359 -0.00019 0.00045 -0.00105 -0.00060 1.89299 A5 1.93829 0.00034 0.00046 0.00079 0.00124 1.93953 A6 1.92186 0.00024 -0.00046 0.00219 0.00173 1.92359 A7 1.92266 -0.00017 0.00176 -0.00261 -0.00085 1.92180 A8 1.99870 0.00054 -0.00054 0.00125 0.00074 1.99943 A9 1.84014 -0.00005 -0.00181 0.00181 0.00001 1.84016 A10 1.86000 -0.00006 0.00147 -0.00238 -0.00091 1.85909 A11 1.89403 0.00058 0.00204 0.00189 0.00392 1.89795 A12 1.94704 -0.00083 -0.00278 0.00011 -0.00265 1.94439 A13 1.89324 0.00011 0.00059 -0.00327 -0.00273 1.89050 A14 2.05750 -0.00133 -0.00195 -0.00266 -0.00463 2.05287 A15 1.86695 0.00108 -0.00050 0.00709 0.00660 1.87355 A16 1.93847 0.00032 0.00132 -0.00515 -0.00386 1.93461 A17 1.85461 0.00008 0.00145 0.00334 0.00480 1.85940 A18 1.84080 -0.00010 -0.00069 0.00215 0.00148 1.84228 A19 1.91699 0.00033 -0.00014 -0.00128 -0.00142 1.91557 A20 1.86551 0.00069 0.00065 0.00284 0.00349 1.86900 A21 1.98329 -0.00171 -0.00206 -0.00222 -0.00427 1.97901 A22 1.85684 -0.00027 0.00096 -0.00088 0.00009 1.85693 A23 1.92552 0.00054 -0.00023 0.00042 0.00019 1.92571 A24 1.91051 0.00051 0.00104 0.00128 0.00233 1.91283 A25 1.93591 0.00023 -0.00008 0.00126 0.00118 1.93709 A26 1.95021 0.00032 -0.00008 0.00139 0.00130 1.95152 A27 1.92100 -0.00002 -0.00077 0.00164 0.00088 1.92188 A28 1.87561 -0.00033 0.00044 -0.00269 -0.00225 1.87336 A29 1.88636 -0.00006 0.00015 -0.00018 -0.00002 1.88633 A30 1.89276 -0.00017 0.00038 -0.00162 -0.00125 1.89151 A31 1.89859 -0.00077 -0.00497 0.00785 0.00288 1.90147 A32 1.76993 -0.00018 -0.00583 0.01110 0.00527 1.77520 A33 1.96122 0.00062 -0.00365 0.00921 0.00556 1.96678 D1 -1.17829 0.00017 0.00230 0.00202 0.00432 -1.17397 D2 0.91767 0.00034 0.00515 -0.00213 0.00302 0.92069 D3 3.06467 -0.00040 0.00004 0.00010 0.00014 3.06481 D4 3.00685 0.00023 0.00242 0.00258 0.00500 3.01186 D5 -1.18037 0.00040 0.00527 -0.00157 0.00370 -1.17667 D6 0.96663 -0.00034 0.00016 0.00066 0.00082 0.96745 D7 0.90900 0.00009 0.00186 0.00194 0.00381 0.91281 D8 3.00497 0.00026 0.00471 -0.00221 0.00250 3.00747 D9 -1.13122 -0.00048 -0.00040 0.00002 -0.00038 -1.13160 D10 2.96379 -0.00032 0.01458 0.02539 0.03998 3.00377 D11 0.74253 0.00023 0.01380 0.03779 0.05158 0.79412 D12 -1.32547 0.00037 0.01630 0.03125 0.04755 -1.27792 D13 -1.18891 -0.00023 0.01755 0.02115 0.03870 -1.15021 D14 2.87301 0.00031 0.01677 0.03355 0.05031 2.92332 D15 0.80501 0.00045 0.01927 0.02701 0.04628 0.85128 D16 0.87556 -0.00002 0.01936 0.02205 0.04142 0.91699 D17 -1.34570 0.00052 0.01858 0.03445 0.05303 -1.29267 D18 2.86948 0.00067 0.02108 0.02791 0.04900 2.91848 D19 2.98358 0.00002 0.00307 -0.00137 0.00171 2.98528 D20 0.92401 -0.00004 0.00098 -0.00021 0.00077 0.92478 D21 -1.11997 0.00015 -0.00044 0.00146 0.00101 -1.11896 D22 -0.98251 -0.00033 0.00813 -0.03760 -0.02946 -1.01197 D23 -2.99003 -0.00055 0.00672 -0.03746 -0.03073 -3.02076 D24 1.18375 -0.00062 0.00623 -0.03966 -0.03341 1.15034 D25 3.10127 0.00036 0.00775 -0.02585 -0.01811 3.08317 D26 1.09376 0.00013 0.00634 -0.02570 -0.01937 1.07438 D27 -1.01565 0.00007 0.00585 -0.02790 -0.02206 -1.03771 D28 1.09928 0.00017 0.00579 -0.02848 -0.02269 1.07659 D29 -0.90824 -0.00005 0.00438 -0.02833 -0.02396 -0.93219 D30 -3.01764 -0.00012 0.00389 -0.03053 -0.02664 -3.04429 D31 -1.24689 -0.00057 -0.00463 0.00621 0.00158 -1.24531 D32 0.77296 0.00010 -0.00349 0.00739 0.00391 0.77687 D33 2.83217 0.00045 -0.00163 0.00410 0.00246 2.83463 D34 0.94602 0.00019 0.00691 0.00062 0.00753 0.95355 D35 -1.14642 0.00024 0.00646 0.00224 0.00870 -1.13772 D36 3.03274 0.00026 0.00656 0.00226 0.00882 3.04156 D37 3.10765 -0.00022 0.00504 -0.00238 0.00266 3.11032 D38 1.01521 -0.00017 0.00460 -0.00075 0.00384 1.01905 D39 -1.08881 -0.00015 0.00469 -0.00074 0.00396 -1.08486 D40 -1.13793 0.00007 0.00670 -0.00244 0.00426 -1.13367 D41 3.05281 0.00012 0.00625 -0.00081 0.00544 3.05824 D42 0.94879 0.00013 0.00635 -0.00080 0.00555 0.95434 D43 -1.86169 0.00051 -0.00747 0.08448 0.07701 -1.78469 Item Value Threshold Converged? Maximum Force 0.002333 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.134004 0.001800 NO RMS Displacement 0.036430 0.001200 NO Predicted change in Energy=-1.245499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.858329 -0.487016 2.286558 2 6 0 0.158106 -0.662377 1.938691 3 1 0 0.783200 0.170723 2.255846 4 1 0 0.532680 -1.570737 2.404496 5 6 0 0.164314 -0.806474 0.431257 6 1 0 -0.357790 -1.721373 0.138960 7 6 0 -0.517169 0.345347 -0.323095 8 1 0 -0.333019 0.213298 -1.387881 9 6 0 -0.188573 1.761046 0.109870 10 1 0 -0.435061 1.890610 1.164349 11 1 0 -0.849937 2.427460 -0.444970 12 6 0 1.262845 2.150959 -0.146755 13 1 0 1.529792 1.995604 -1.191817 14 1 0 1.951699 1.562464 0.454549 15 1 0 1.414969 3.202846 0.087947 16 8 0 1.532700 -0.925977 0.068523 17 8 0 1.616864 -1.273119 -1.307773 18 1 0 1.809238 -2.213640 -1.260345 19 8 0 -1.955125 0.201113 -0.129612 20 8 0 -2.449656 -0.807168 -0.781764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088533 0.000000 3 H 1.768667 1.088754 0.000000 4 H 1.767276 1.087381 1.765656 0.000000 5 C 2.142427 1.514317 2.160337 2.147897 0.000000 6 H 2.527124 2.150965 3.059916 2.438909 1.093192 7 C 2.760346 2.566550 2.893508 3.494755 1.536281 8 H 3.777287 3.474779 3.811102 4.279525 2.143954 9 C 3.200052 3.055773 2.842302 4.109294 2.611509 10 H 2.663009 2.732982 2.373507 3.802027 2.858485 11 H 3.994433 4.030519 3.880000 5.100654 3.500687 12 C 4.168850 3.672110 3.150219 4.570891 3.207379 13 H 4.895470 4.329719 3.971646 5.162024 3.514334 14 H 3.931016 3.220182 2.558711 3.953841 2.967686 15 H 4.859719 4.465972 3.780567 5.378841 4.213865 16 O 3.290804 2.335920 2.559079 2.621550 1.420683 17 O 4.434383 3.611164 3.934342 3.878784 2.313414 18 H 4.762107 3.920011 4.370531 3.933698 2.747255 19 O 2.741234 3.080460 3.631770 3.968668 2.412846 20 O 3.471227 3.771241 4.542543 4.430532 2.881711 6 7 8 9 10 6 H 0.000000 7 C 2.123730 0.000000 8 H 2.464713 1.088631 0.000000 9 C 3.486650 1.516456 2.158622 0.000000 10 H 3.755504 2.146408 3.055759 1.090627 0.000000 11 H 4.218531 2.112057 2.461464 1.090577 1.746493 12 C 4.207499 2.541611 2.800305 1.524632 2.160940 13 H 4.376055 2.769129 2.585560 2.168452 3.069722 14 H 4.027024 2.860318 3.230284 2.176925 2.511598 15 H 5.233853 3.473819 3.764430 2.156529 2.510621 16 O 2.052211 2.443685 2.626779 3.191330 3.606395 17 O 2.488619 2.853615 2.453139 3.804664 4.508986 18 H 2.626098 3.583158 3.239685 4.654769 5.268860 19 O 2.513875 1.458065 2.052953 2.368850 2.615210 20 O 2.461587 2.296339 2.426702 3.535991 3.888952 11 12 13 14 15 11 H 0.000000 12 C 2.151566 0.000000 13 H 2.531283 1.089748 0.000000 14 H 3.067005 1.087388 1.753892 0.000000 15 H 2.452555 1.088436 1.763070 1.764463 0.000000 16 O 4.145622 3.096240 3.181839 2.552825 4.130547 17 O 4.530322 3.632850 3.271937 3.355357 4.692873 18 H 5.410718 4.537439 4.219067 4.149713 5.595683 19 O 2.505496 3.762649 4.061173 4.178253 4.518326 20 O 3.624272 4.789198 4.884637 5.149326 5.636661 16 17 18 19 20 16 O 0.000000 17 O 1.421893 0.000000 18 H 1.870946 0.961165 0.000000 19 O 3.670765 4.039867 4.613027 0.000000 20 O 4.073852 4.126788 4.510586 1.298651 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 1 0 -0.826874 -0.279742 2.342453 2 6 0 0.176847 -0.509929 1.989662 3 1 0 0.830379 0.327472 2.228495 4 1 0 0.537304 -1.389507 2.517689 5 6 0 0.146745 -0.770726 0.498275 6 1 0 -0.405476 -1.690597 0.288612 7 6 0 -0.520247 0.337665 -0.330429 8 1 0 -0.362647 0.118261 -1.385010 9 6 0 -0.145185 1.772959 -0.015947 10 1 0 -0.365376 1.990829 1.029767 11 1 0 -0.800564 2.412523 -0.608227 12 6 0 1.310135 2.101038 -0.330446 13 1 0 1.550295 1.857623 -1.365156 14 1 0 1.996044 1.541965 0.301519 15 1 0 1.494961 3.163304 -0.181707 16 8 0 1.503365 -0.956241 0.119454 17 8 0 1.548649 -1.411390 -1.226863 18 1 0 1.717142 -2.350402 -1.109795 19 8 0 -1.956998 0.249150 -0.098337 20 8 0 -2.491886 -0.792490 -0.659920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636777 1.3222896 1.0748412 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 510.2024006445 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 = 510.1894808643 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.016974 0.011640 0.010718 Ang= -2.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.862330626 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000370895 0.000074951 0.000025644 2 6 0.000137387 0.000253550 -0.000263627 3 1 0.000163814 0.000390135 0.000162945 4 1 0.000184773 -0.000332235 0.000130785 5 6 -0.000623351 -0.000067576 -0.000013342 6 1 -0.000420952 -0.000404122 -0.000057474 7 6 0.000270194 -0.000389598 -0.000477290 8 1 0.000056000 -0.000206038 -0.000427907 9 6 -0.000022770 -0.000017955 0.000228699 10 1 -0.000142228 -0.000087438 0.000574166 11 1 -0.000180760 0.000259533 -0.000211164 12 6 -0.000049370 -0.000039464 0.000086093 13 1 0.000176655 -0.000093771 -0.000353396 14 1 0.000230194 0.000036697 0.000090302 15 1 -0.000091044 0.000463227 0.000085828 16 8 0.000490014 -0.000176883 0.000485244 17 8 -0.000465285 0.001553656 -0.000753673 18 1 0.000337997 -0.001563031 0.000222321 19 8 0.000579845 0.002059207 0.001673120 20 8 -0.000260219 -0.001712845 -0.001207271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059207 RMS 0.000595166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034922 RMS 0.000394998 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.84D-05 DEPred=-1.25D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.2902D+00 5.3871D-01 Trust test= 6.30D-01 RLast= 1.80D-01 DXMaxT set to 7.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00283 0.00300 0.00434 0.00442 0.00546 Eigenvalues --- 0.00674 0.01240 0.03462 0.03930 0.04155 Eigenvalues --- 0.04784 0.04804 0.05285 0.05414 0.05547 Eigenvalues --- 0.05625 0.05754 0.07608 0.08125 0.08457 Eigenvalues --- 0.12245 0.15158 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16027 0.16168 0.17109 0.17519 Eigenvalues --- 0.19516 0.20116 0.23699 0.25235 0.26635 Eigenvalues --- 0.28161 0.28967 0.29955 0.30120 0.33942 Eigenvalues --- 0.33974 0.34069 0.34113 0.34182 0.34249 Eigenvalues --- 0.34309 0.34391 0.34487 0.34917 0.35845 Eigenvalues --- 0.36496 0.40927 0.53149 0.59932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.63647414D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70631 0.29369 Iteration 1 RMS(Cart)= 0.01920001 RMS(Int)= 0.00007318 Iteration 2 RMS(Cart)= 0.00013990 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00037 -0.00028 0.00133 0.00105 2.05808 R2 2.05745 0.00044 -0.00033 0.00154 0.00121 2.05866 R3 2.05485 0.00040 -0.00030 0.00142 0.00112 2.05598 R4 2.86165 0.00009 -0.00058 0.00126 0.00068 2.86233 R5 2.06583 0.00055 -0.00047 0.00183 0.00136 2.06719 R6 2.90315 -0.00008 -0.00077 0.00076 -0.00001 2.90314 R7 2.68470 0.00038 0.00011 0.00087 0.00098 2.68568 R8 2.05721 0.00045 -0.00045 0.00167 0.00121 2.05843 R9 2.86569 0.00061 -0.00010 0.00141 0.00131 2.86700 R10 2.75534 -0.00029 0.00015 0.00017 0.00032 2.75567 R11 2.06099 0.00058 -0.00035 0.00182 0.00147 2.06246 R12 2.06089 0.00038 -0.00037 0.00151 0.00114 2.06203 R13 2.88114 0.00036 -0.00048 0.00173 0.00124 2.88238 R14 2.05933 0.00040 -0.00029 0.00141 0.00112 2.06044 R15 2.05487 0.00018 -0.00057 0.00148 0.00091 2.05577 R16 2.05685 0.00045 -0.00021 0.00140 0.00120 2.05804 R17 2.68699 0.00051 0.00186 -0.00024 0.00162 2.68860 R18 1.81634 0.00161 -0.00056 0.00328 0.00271 1.81905 R19 2.45409 0.00203 0.00049 0.00253 0.00303 2.45712 A1 1.89626 -0.00001 0.00028 -0.00063 -0.00035 1.89591 A2 1.89582 0.00009 0.00031 -0.00009 0.00022 1.89604 A3 1.91482 -0.00015 0.00013 -0.00112 -0.00099 1.91384 A4 1.89299 0.00001 0.00018 0.00009 0.00027 1.89326 A5 1.93953 0.00009 -0.00036 0.00112 0.00075 1.94029 A6 1.92359 -0.00003 -0.00051 0.00060 0.00009 1.92368 A7 1.92180 0.00018 0.00025 0.00086 0.00111 1.92292 A8 1.99943 -0.00047 -0.00022 -0.00137 -0.00159 1.99784 A9 1.84016 0.00011 0.00000 -0.00044 -0.00045 1.83971 A10 1.85909 0.00008 0.00027 0.00024 0.00051 1.85961 A11 1.89795 -0.00010 -0.00115 0.00249 0.00134 1.89929 A12 1.94439 0.00020 0.00078 -0.00155 -0.00077 1.94361 A13 1.89050 -0.00011 0.00080 0.00025 0.00106 1.89156 A14 2.05287 0.00043 0.00136 -0.00143 -0.00007 2.05280 A15 1.87355 -0.00034 -0.00194 -0.00035 -0.00229 1.87126 A16 1.93461 0.00013 0.00113 0.00173 0.00287 1.93748 A17 1.85940 0.00013 -0.00141 0.00225 0.00085 1.86025 A18 1.84228 -0.00028 -0.00043 -0.00219 -0.00263 1.83965 A19 1.91557 -0.00036 0.00042 -0.00127 -0.00085 1.91471 A20 1.86900 -0.00026 -0.00102 0.00066 -0.00036 1.86864 A21 1.97901 0.00090 0.00125 0.00025 0.00151 1.98052 A22 1.85693 0.00017 -0.00003 0.00019 0.00016 1.85709 A23 1.92571 -0.00015 -0.00006 0.00040 0.00035 1.92606 A24 1.91283 -0.00035 -0.00068 -0.00023 -0.00092 1.91192 A25 1.93709 0.00010 -0.00035 0.00096 0.00061 1.93770 A26 1.95152 0.00026 -0.00038 0.00171 0.00133 1.95284 A27 1.92188 -0.00028 -0.00026 -0.00112 -0.00138 1.92050 A28 1.87336 -0.00012 0.00066 -0.00095 -0.00029 1.87307 A29 1.88633 0.00005 0.00001 -0.00006 -0.00005 1.88628 A30 1.89151 -0.00001 0.00037 -0.00062 -0.00025 1.89126 A31 1.90147 -0.00037 -0.00085 -0.00110 -0.00194 1.89953 A32 1.77520 -0.00026 -0.00155 -0.00047 -0.00202 1.77318 A33 1.96678 -0.00138 -0.00163 -0.00187 -0.00350 1.96328 D1 -1.17397 0.00005 -0.00127 0.00645 0.00518 -1.16879 D2 0.92069 -0.00003 -0.00089 0.00647 0.00558 0.92627 D3 3.06481 0.00001 -0.00004 0.00334 0.00330 3.06810 D4 3.01186 0.00010 -0.00147 0.00725 0.00578 3.01764 D5 -1.17667 0.00002 -0.00109 0.00726 0.00618 -1.17049 D6 0.96745 0.00006 -0.00024 0.00413 0.00389 0.97134 D7 0.91281 0.00005 -0.00112 0.00601 0.00489 0.91770 D8 3.00747 -0.00003 -0.00073 0.00602 0.00529 3.01275 D9 -1.13160 0.00001 0.00011 0.00289 0.00300 -1.12860 D10 3.00377 0.00002 -0.01174 -0.01070 -0.02244 2.98133 D11 0.79412 -0.00040 -0.01515 -0.01217 -0.02731 0.76680 D12 -1.27792 -0.00005 -0.01397 -0.00813 -0.02210 -1.30002 D13 -1.15021 0.00001 -0.01137 -0.01030 -0.02167 -1.17188 D14 2.92332 -0.00041 -0.01477 -0.01177 -0.02654 2.89678 D15 0.85128 -0.00006 -0.01359 -0.00773 -0.02133 0.82996 D16 0.91699 0.00006 -0.01217 -0.00800 -0.02016 0.89682 D17 -1.29267 -0.00036 -0.01557 -0.00946 -0.02503 -1.31770 D18 2.91848 -0.00002 -0.01439 -0.00543 -0.01982 2.89866 D19 2.98528 0.00022 -0.00050 0.00329 0.00279 2.98807 D20 0.92478 -0.00001 -0.00023 0.00129 0.00107 0.92584 D21 -1.11896 -0.00017 -0.00030 0.00036 0.00006 -1.11890 D22 -1.01197 0.00018 0.00865 -0.00226 0.00639 -1.00558 D23 -3.02076 0.00030 0.00902 -0.00220 0.00683 -3.01393 D24 1.15034 0.00036 0.00981 -0.00252 0.00729 1.15762 D25 3.08317 -0.00014 0.00532 -0.00298 0.00234 3.08550 D26 1.07438 -0.00002 0.00569 -0.00292 0.00277 1.07715 D27 -1.03771 0.00004 0.00648 -0.00325 0.00323 -1.03448 D28 1.07659 -0.00021 0.00666 -0.00526 0.00140 1.07799 D29 -0.93219 -0.00009 0.00704 -0.00520 0.00184 -0.93036 D30 -3.04429 -0.00003 0.00782 -0.00552 0.00230 -3.04199 D31 -1.24531 0.00014 -0.00046 0.00010 -0.00036 -1.24567 D32 0.77687 -0.00009 -0.00115 0.00132 0.00017 0.77703 D33 2.83463 -0.00001 -0.00072 0.00330 0.00258 2.83721 D34 0.95355 -0.00001 -0.00221 -0.00348 -0.00569 0.94786 D35 -1.13772 -0.00010 -0.00256 -0.00408 -0.00664 -1.14436 D36 3.04156 -0.00007 -0.00259 -0.00367 -0.00626 3.03530 D37 3.11032 0.00006 -0.00078 -0.00466 -0.00544 3.10487 D38 1.01905 -0.00003 -0.00113 -0.00526 -0.00639 1.01266 D39 -1.08486 0.00000 -0.00116 -0.00485 -0.00601 -1.09086 D40 -1.13367 -0.00003 -0.00125 -0.00433 -0.00558 -1.13925 D41 3.05824 -0.00012 -0.00160 -0.00493 -0.00653 3.05171 D42 0.95434 -0.00009 -0.00163 -0.00452 -0.00615 0.94819 D43 -1.78469 -0.00003 -0.02262 0.02968 0.00707 -1.77762 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.061765 0.001800 NO RMS Displacement 0.019199 0.001200 NO Predicted change in Energy=-3.523322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.842547 -0.467008 2.289169 2 6 0 0.171119 -0.650506 1.935727 3 1 0 0.802302 0.183348 2.240806 4 1 0 0.545122 -1.556690 2.407579 5 6 0 0.164560 -0.809065 0.429385 6 1 0 -0.368802 -1.721878 0.148426 7 6 0 -0.511266 0.343549 -0.328822 8 1 0 -0.318333 0.214364 -1.393061 9 6 0 -0.192284 1.759175 0.113892 10 1 0 -0.446510 1.881114 1.168247 11 1 0 -0.854277 2.425287 -0.441746 12 6 0 1.258663 2.160273 -0.131843 13 1 0 1.535319 2.007572 -1.175387 14 1 0 1.948771 1.577794 0.474723 15 1 0 1.399628 3.214025 0.104400 16 8 0 1.529790 -0.942944 0.057848 17 8 0 1.598595 -1.300449 -1.317531 18 1 0 1.776554 -2.244902 -1.263286 19 8 0 -1.950359 0.195434 -0.145718 20 8 0 -2.434298 -0.814903 -0.805776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089087 0.000000 3 H 1.769415 1.089394 0.000000 4 H 1.768348 1.087976 1.766830 0.000000 5 C 2.142444 1.514679 2.161677 2.148726 0.000000 6 H 2.526245 2.152625 3.062584 2.442604 1.093910 7 C 2.760548 2.565536 2.890348 3.494961 1.536274 8 H 3.781255 3.473959 3.802864 4.281011 2.145204 9 C 3.179712 3.042648 2.827755 4.098747 2.612035 10 H 2.631917 2.716540 2.364809 3.786525 2.855939 11 H 3.977864 4.020487 3.868672 5.092456 3.501132 12 C 4.144755 3.654871 3.121853 4.557809 3.213877 13 H 4.876570 4.313403 3.941507 5.149961 3.519618 14 H 3.907030 3.203108 2.525454 3.940958 2.980363 15 H 4.832242 4.449448 3.755799 5.366054 4.220931 16 O 3.291397 2.336223 2.561850 2.620590 1.421203 17 O 4.434195 3.611620 3.936686 3.879679 2.312927 18 H 4.758207 3.918316 4.373125 3.932595 2.743225 19 O 2.755858 3.090097 3.643184 3.977021 2.410943 20 O 3.497626 3.785638 4.555628 4.444417 2.877449 6 7 8 9 10 6 H 0.000000 7 C 2.124629 0.000000 8 H 2.475432 1.089274 0.000000 9 C 3.485696 1.517149 2.161767 0.000000 10 H 3.745346 2.146978 3.058559 1.091406 0.000000 11 H 4.216985 2.112827 2.465850 1.091179 1.747706 12 C 4.218802 2.544000 2.804309 1.525291 2.162355 13 H 4.391691 2.770226 2.588243 2.169919 3.071849 14 H 4.045423 2.867199 3.238413 2.178811 2.512041 15 H 5.243321 3.475461 3.767193 2.156586 2.513294 16 O 2.054165 2.443458 2.619171 3.204703 3.621333 17 O 2.489434 2.851630 2.444377 3.823286 4.525913 18 H 2.620885 3.578746 3.233169 4.669643 5.279997 19 O 2.502784 1.458237 2.054199 2.367174 2.613347 20 O 2.449362 2.295114 2.425201 3.535293 3.888004 11 12 13 14 15 11 H 0.000000 12 C 2.151926 0.000000 13 H 2.534340 1.090339 0.000000 14 H 3.068426 1.087867 1.754570 0.000000 15 H 2.449586 1.089070 1.764028 1.765205 0.000000 16 O 4.156723 3.120809 3.197880 2.589102 4.159266 17 O 4.545843 3.673964 3.311678 3.408677 4.737294 18 H 5.422809 4.577547 4.260217 4.202777 5.640258 19 O 2.502253 3.762793 4.061282 4.183191 4.516289 20 O 3.623233 4.789971 4.884755 5.155189 5.635572 16 17 18 19 20 16 O 0.000000 17 O 1.422748 0.000000 18 H 1.871198 0.962602 0.000000 19 O 3.667258 4.025654 4.592829 0.000000 20 O 4.059093 4.094127 4.470512 1.300252 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 1 0 -0.777920 -0.203794 2.364198 2 6 0 0.217999 -0.449147 1.998057 3 1 0 0.879196 0.393519 2.196827 4 1 0 0.586764 -1.313546 2.546253 5 6 0 0.154542 -0.757018 0.516355 6 1 0 -0.409948 -1.678472 0.346319 7 6 0 -0.520014 0.332117 -0.331523 8 1 0 -0.367865 0.092162 -1.383088 9 6 0 -0.152048 1.775660 -0.044248 10 1 0 -0.365955 2.009088 1.000223 11 1 0 -0.817205 2.400743 -0.642170 12 6 0 1.298453 2.110627 -0.376445 13 1 0 1.534419 1.847070 -1.407802 14 1 0 1.995484 1.573045 0.262780 15 1 0 1.472676 3.178470 -0.252226 16 8 0 1.502249 -0.964383 0.115725 17 8 0 1.513978 -1.459112 -1.218185 18 1 0 1.671235 -2.397922 -1.074984 19 8 0 -1.954867 0.242203 -0.087462 20 8 0 -2.485670 -0.815433 -0.626266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6482016 1.3310961 1.0747611 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 509.9986646695 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 = 509.9857472684 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010937 -0.006149 -0.000349 Ang= 1.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.862362617 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000052931 -0.000024824 -0.000003524 2 6 0.000037078 -0.000026808 -0.000037871 3 1 -0.000052775 -0.000046243 0.000004642 4 1 0.000015246 -0.000009054 -0.000011816 5 6 -0.000079127 0.000231741 0.000238749 6 1 -0.000012266 -0.000028788 0.000027933 7 6 -0.000028798 -0.000101836 -0.000111792 8 1 -0.000035194 -0.000044823 0.000077801 9 6 0.000082714 0.000068321 0.000000926 10 1 -0.000009974 -0.000041433 -0.000021142 11 1 0.000063148 -0.000001563 -0.000014575 12 6 -0.000144430 -0.000048269 -0.000022259 13 1 0.000001584 -0.000020287 0.000011077 14 1 0.000044443 0.000029432 -0.000006252 15 1 -0.000012173 0.000027320 0.000027846 16 8 0.000025860 0.000036682 -0.000054237 17 8 0.000046598 0.000069287 -0.000048485 18 1 0.000077806 -0.000187973 -0.000093179 19 8 0.000198571 0.000668625 0.000407381 20 8 -0.000165381 -0.000549508 -0.000371221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668625 RMS 0.000152465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676119 RMS 0.000095778 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.20D-05 DEPred=-3.52D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 1.2902D+00 2.2611D-01 Trust test= 9.08D-01 RLast= 7.54D-02 DXMaxT set to 7.67D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00346 0.00427 0.00490 0.00547 Eigenvalues --- 0.00673 0.01243 0.03457 0.03961 0.04137 Eigenvalues --- 0.04793 0.04835 0.05362 0.05404 0.05553 Eigenvalues --- 0.05628 0.05760 0.07625 0.08121 0.08473 Eigenvalues --- 0.12194 0.15141 0.15959 0.16000 0.16000 Eigenvalues --- 0.16006 0.16046 0.16168 0.17089 0.17415 Eigenvalues --- 0.19567 0.20173 0.23870 0.25370 0.25806 Eigenvalues --- 0.28237 0.29099 0.30018 0.30681 0.33882 Eigenvalues --- 0.33983 0.34068 0.34121 0.34124 0.34217 Eigenvalues --- 0.34311 0.34385 0.34538 0.35139 0.36152 Eigenvalues --- 0.37295 0.41083 0.51362 0.57387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.60440279D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95573 0.02717 0.01709 Iteration 1 RMS(Cart)= 0.00514427 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00004 -0.00006 0.00026 0.00020 2.05827 R2 2.05866 -0.00006 -0.00007 0.00000 -0.00008 2.05858 R3 2.05598 0.00001 -0.00007 0.00017 0.00011 2.05608 R4 2.86233 -0.00006 -0.00006 -0.00012 -0.00018 2.86215 R5 2.06719 0.00002 -0.00009 0.00025 0.00016 2.06735 R6 2.90314 0.00000 -0.00004 -0.00005 -0.00010 2.90304 R7 2.68568 0.00020 -0.00004 0.00058 0.00054 2.68622 R8 2.05843 -0.00008 -0.00008 -0.00004 -0.00012 2.05831 R9 2.86700 0.00001 -0.00006 0.00015 0.00009 2.86709 R10 2.75567 -0.00004 -0.00001 -0.00007 -0.00008 2.75559 R11 2.06246 -0.00002 -0.00009 0.00014 0.00006 2.06252 R12 2.06203 -0.00003 -0.00007 0.00007 0.00000 2.06203 R13 2.88238 -0.00011 -0.00008 -0.00021 -0.00029 2.88209 R14 2.06044 -0.00001 -0.00007 0.00013 0.00007 2.06051 R15 2.05577 0.00001 -0.00007 0.00016 0.00009 2.05586 R16 2.05804 0.00003 -0.00006 0.00024 0.00018 2.05822 R17 2.68860 0.00017 0.00004 0.00061 0.00065 2.68925 R18 1.81905 0.00019 -0.00015 0.00072 0.00057 1.81962 R19 2.45712 0.00068 -0.00011 0.00144 0.00134 2.45846 A1 1.89591 0.00000 0.00003 0.00006 0.00009 1.89600 A2 1.89604 0.00002 0.00001 -0.00001 0.00000 1.89604 A3 1.91384 -0.00003 0.00005 -0.00039 -0.00034 1.91350 A4 1.89326 0.00000 0.00000 0.00007 0.00007 1.89333 A5 1.94029 0.00005 -0.00005 0.00046 0.00041 1.94069 A6 1.92368 -0.00003 -0.00003 -0.00019 -0.00023 1.92346 A7 1.92292 -0.00010 -0.00003 -0.00075 -0.00079 1.92213 A8 1.99784 0.00012 0.00006 0.00052 0.00058 1.99842 A9 1.83971 0.00005 0.00002 0.00050 0.00052 1.84023 A10 1.85961 0.00001 -0.00001 -0.00004 -0.00005 1.85956 A11 1.89929 0.00001 -0.00013 0.00002 -0.00011 1.89919 A12 1.94361 -0.00008 0.00008 -0.00028 -0.00020 1.94342 A13 1.89156 -0.00005 0.00000 -0.00027 -0.00027 1.89130 A14 2.05280 0.00003 0.00008 0.00011 0.00019 2.05299 A15 1.87126 0.00004 -0.00001 0.00003 0.00002 1.87128 A16 1.93748 0.00002 -0.00006 0.00054 0.00048 1.93796 A17 1.86025 0.00000 -0.00012 0.00007 -0.00005 1.86020 A18 1.83965 -0.00005 0.00009 -0.00051 -0.00042 1.83923 A19 1.91471 -0.00005 0.00006 -0.00033 -0.00027 1.91444 A20 1.86864 0.00000 -0.00004 -0.00006 -0.00011 1.86853 A21 1.98052 0.00008 0.00001 0.00043 0.00044 1.98096 A22 1.85709 0.00003 -0.00001 0.00026 0.00025 1.85734 A23 1.92606 0.00001 -0.00002 0.00032 0.00030 1.92636 A24 1.91192 -0.00007 0.00000 -0.00064 -0.00064 1.91127 A25 1.93770 -0.00001 -0.00005 0.00004 0.00000 1.93770 A26 1.95284 0.00008 -0.00008 0.00065 0.00057 1.95341 A27 1.92050 -0.00004 0.00005 -0.00047 -0.00042 1.92008 A28 1.87307 -0.00003 0.00005 -0.00015 -0.00010 1.87297 A29 1.88628 0.00002 0.00000 0.00013 0.00013 1.88641 A30 1.89126 -0.00002 0.00003 -0.00021 -0.00018 1.89108 A31 1.89953 0.00029 0.00004 0.00070 0.00074 1.90027 A32 1.77318 0.00019 0.00000 0.00074 0.00074 1.77392 A33 1.96328 -0.00023 0.00006 -0.00139 -0.00133 1.96195 D1 -1.16879 0.00001 -0.00030 0.00347 0.00317 -1.16562 D2 0.92627 0.00003 -0.00030 0.00322 0.00292 0.92918 D3 3.06810 0.00003 -0.00015 0.00355 0.00340 3.07150 D4 3.01764 0.00000 -0.00034 0.00336 0.00302 3.02066 D5 -1.17049 0.00002 -0.00034 0.00310 0.00277 -1.16773 D6 0.97134 0.00001 -0.00019 0.00343 0.00325 0.97459 D7 0.91770 -0.00001 -0.00028 0.00310 0.00281 0.92052 D8 3.01275 0.00001 -0.00028 0.00284 0.00256 3.01532 D9 -1.12860 0.00001 -0.00013 0.00317 0.00305 -1.12555 D10 2.98133 0.00007 0.00031 0.00533 0.00564 2.98696 D11 0.76680 0.00005 0.00033 0.00473 0.00506 0.77186 D12 -1.30002 0.00006 0.00017 0.00529 0.00546 -1.29456 D13 -1.17188 0.00002 0.00030 0.00467 0.00497 -1.16692 D14 2.89678 0.00000 0.00031 0.00407 0.00439 2.90117 D15 0.82996 0.00002 0.00015 0.00464 0.00479 0.83475 D16 0.89682 -0.00001 0.00018 0.00451 0.00470 0.90152 D17 -1.31770 -0.00003 0.00020 0.00392 0.00412 -1.31358 D18 2.89866 -0.00001 0.00004 0.00448 0.00452 2.90318 D19 2.98807 -0.00008 -0.00015 -0.00117 -0.00132 2.98676 D20 0.92584 0.00000 -0.00006 -0.00056 -0.00062 0.92522 D21 -1.11890 0.00004 -0.00002 -0.00036 -0.00038 -1.11928 D22 -1.00558 -0.00003 0.00022 0.00013 0.00035 -1.00523 D23 -3.01393 -0.00003 0.00022 0.00003 0.00025 -3.01368 D24 1.15762 0.00000 0.00025 0.00061 0.00086 1.15848 D25 3.08550 -0.00001 0.00021 -0.00008 0.00013 3.08563 D26 1.07715 -0.00001 0.00021 -0.00018 0.00003 1.07718 D27 -1.03448 0.00002 0.00023 0.00040 0.00063 -1.03384 D28 1.07799 0.00001 0.00033 -0.00014 0.00019 1.07818 D29 -0.93036 0.00001 0.00033 -0.00024 0.00008 -0.93027 D30 -3.04199 0.00004 0.00035 0.00034 0.00069 -3.04129 D31 -1.24567 0.00003 -0.00001 0.00100 0.00099 -1.24468 D32 0.77703 -0.00001 -0.00007 0.00075 0.00067 0.77771 D33 2.83721 -0.00001 -0.00016 0.00115 0.00099 2.83820 D34 0.94786 0.00000 0.00012 -0.00195 -0.00183 0.94603 D35 -1.14436 -0.00001 0.00015 -0.00223 -0.00208 -1.14644 D36 3.03530 0.00000 0.00013 -0.00207 -0.00194 3.03336 D37 3.10487 0.00000 0.00020 -0.00183 -0.00163 3.10324 D38 1.01266 -0.00001 0.00022 -0.00210 -0.00188 1.01077 D39 -1.09086 0.00000 0.00020 -0.00194 -0.00174 -1.09260 D40 -1.13925 0.00000 0.00017 -0.00171 -0.00153 -1.14079 D41 3.05171 -0.00001 0.00020 -0.00198 -0.00178 3.04993 D42 0.94819 0.00000 0.00018 -0.00182 -0.00164 0.94655 D43 -1.77762 -0.00007 -0.00163 -0.01056 -0.01219 -1.78981 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.026846 0.001800 NO RMS Displacement 0.005146 0.001200 NO Predicted change in Energy=-2.402010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.847881 -0.474988 2.288718 2 6 0 0.167159 -0.653792 1.936493 3 1 0 0.794748 0.181560 2.244727 4 1 0 0.543730 -1.559901 2.406574 5 6 0 0.163164 -0.808910 0.429879 6 1 0 -0.369313 -1.721680 0.146781 7 6 0 -0.512315 0.344365 -0.327524 8 1 0 -0.321978 0.213851 -1.392006 9 6 0 -0.190473 1.759846 0.113746 10 1 0 -0.442274 1.882390 1.168645 11 1 0 -0.852808 2.426453 -0.440885 12 6 0 1.260001 2.159712 -0.135805 13 1 0 1.534417 2.004738 -1.179643 14 1 0 1.951585 1.578603 0.470478 15 1 0 1.401497 3.214030 0.098017 16 8 0 1.529145 -0.941421 0.059519 17 8 0 1.600677 -1.297533 -1.316438 18 1 0 1.790760 -2.240003 -1.263537 19 8 0 -1.951220 0.198897 -0.141165 20 8 0 -2.436875 -0.812625 -0.799540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089192 0.000000 3 H 1.769525 1.089353 0.000000 4 H 1.768476 1.088033 1.766887 0.000000 5 C 2.142195 1.514583 2.161851 2.148520 0.000000 6 H 2.524117 2.152035 3.062472 2.442639 1.093995 7 C 2.762005 2.565887 2.889878 3.495247 1.536221 8 H 3.781376 3.474329 3.804464 4.280754 2.144917 9 C 3.187032 3.045645 2.828909 4.100833 2.612184 10 H 2.641271 2.719047 2.362414 3.788673 2.855770 11 H 3.983606 4.022458 3.868655 5.094051 3.501143 12 C 4.154892 3.661219 3.129933 4.562045 3.214928 13 H 4.884047 4.318272 3.949354 5.152578 3.519589 14 H 3.919215 3.212003 2.537314 3.947243 2.983340 15 H 4.844350 4.456863 3.764622 5.371742 4.222280 16 O 3.291981 2.336828 2.564285 2.619584 1.421488 17 O 4.434994 3.612608 3.939433 3.879019 2.314049 18 H 4.764056 3.923307 4.377662 3.935395 2.750410 19 O 2.752419 3.087275 3.637735 3.976068 2.410889 20 O 3.489446 3.780488 4.549653 4.440899 2.876054 6 7 8 9 10 6 H 0.000000 7 C 2.124608 0.000000 8 H 2.473132 1.089212 0.000000 9 C 3.486273 1.517197 2.162102 0.000000 10 H 3.746846 2.146846 3.058665 1.091436 0.000000 11 H 4.217360 2.112788 2.466175 1.091178 1.747893 12 C 4.218972 2.544277 2.804831 1.525137 2.162462 13 H 4.389735 2.769847 2.588161 2.169809 3.071927 14 H 4.047618 2.868964 3.240445 2.179110 2.512029 15 H 5.243985 3.475448 3.767175 2.156216 2.513763 16 O 2.054400 2.443483 2.620731 3.202635 3.618088 17 O 2.490335 2.852809 2.446752 3.821153 4.523406 18 H 2.631268 3.585978 3.240612 4.671294 5.281674 19 O 2.504787 1.458197 2.054083 2.366806 2.612789 20 O 2.448819 2.294636 2.424347 3.535254 3.887839 11 12 13 14 15 11 H 0.000000 12 C 2.151322 0.000000 13 H 2.534255 1.090375 0.000000 14 H 3.068233 1.087913 1.754570 0.000000 15 H 2.447976 1.089165 1.764219 1.765204 0.000000 16 O 4.155319 3.118913 3.196154 2.588023 4.157589 17 O 4.544695 3.669127 3.305767 3.404168 4.732289 18 H 5.425958 4.572852 4.253302 4.196954 5.634876 19 O 2.501668 3.762547 4.060684 4.184445 4.515412 20 O 3.623469 4.789804 4.883971 5.156500 5.634950 16 17 18 19 20 16 O 0.000000 17 O 1.423092 0.000000 18 H 1.872228 0.962902 0.000000 19 O 3.667906 4.029459 4.605471 0.000000 20 O 4.060034 4.099286 4.486156 1.300960 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 1 0 -0.792413 -0.225049 2.359349 2 6 0 0.206953 -0.462168 1.996882 3 1 0 0.862361 0.382607 2.205411 4 1 0 0.577523 -1.328633 2.540693 5 6 0 0.152759 -0.759865 0.512833 6 1 0 -0.408562 -1.681692 0.334005 7 6 0 -0.519872 0.332765 -0.331977 8 1 0 -0.365613 0.096732 -1.384059 9 6 0 -0.152861 1.775239 -0.037940 10 1 0 -0.369015 2.003980 1.007138 11 1 0 -0.816975 2.402539 -0.634694 12 6 0 1.297772 2.112747 -0.366264 13 1 0 1.536140 1.852215 -1.397875 14 1 0 1.994631 1.574708 0.272842 15 1 0 1.470042 3.180623 -0.238809 16 8 0 1.503283 -0.961511 0.117800 17 8 0 1.524109 -1.448695 -1.219140 18 1 0 1.694574 -2.386349 -1.081568 19 8 0 -1.955203 0.242108 -0.091262 20 8 0 -2.483589 -0.814902 -0.635352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6495655 1.3297662 1.0745346 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 509.9484689220 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 = 509.9355604463 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002282 0.001783 -0.000691 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.862364903 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000020880 -0.000012818 -0.000025491 2 6 0.000049191 0.000031279 -0.000023388 3 1 -0.000023968 -0.000027276 0.000020011 4 1 -0.000002563 0.000022160 -0.000024727 5 6 -0.000011254 -0.000060982 -0.000012799 6 1 0.000036539 0.000037111 0.000002564 7 6 -0.000062999 0.000006494 0.000047750 8 1 -0.000010217 0.000011143 0.000032062 9 6 0.000081810 0.000011585 -0.000017811 10 1 -0.000001449 -0.000017165 -0.000041243 11 1 0.000017040 -0.000019829 0.000012199 12 6 -0.000013561 0.000025568 0.000018470 13 1 -0.000008948 -0.000000536 0.000029324 14 1 -0.000018910 0.000016168 -0.000012180 15 1 0.000006835 -0.000020889 -0.000005998 16 8 0.000034166 -0.000039257 -0.000017148 17 8 -0.000040176 -0.000062492 0.000024512 18 1 -0.000047846 0.000146648 0.000070959 19 8 0.000104310 0.000017626 -0.000033746 20 8 -0.000108880 -0.000064537 -0.000043320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146648 RMS 0.000041605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207403 RMS 0.000044707 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.29D-06 DEPred=-2.40D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2902D+00 6.6294D-02 Trust test= 9.52D-01 RLast= 2.21D-02 DXMaxT set to 7.67D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00349 0.00412 0.00505 0.00564 Eigenvalues --- 0.00690 0.01247 0.03451 0.03953 0.04228 Eigenvalues --- 0.04802 0.04834 0.05369 0.05402 0.05554 Eigenvalues --- 0.05634 0.05735 0.07628 0.08139 0.08475 Eigenvalues --- 0.12087 0.15106 0.15727 0.16000 0.16001 Eigenvalues --- 0.16013 0.16084 0.16202 0.16905 0.17342 Eigenvalues --- 0.19681 0.19773 0.24047 0.25419 0.27931 Eigenvalues --- 0.28876 0.29440 0.29931 0.31190 0.33921 Eigenvalues --- 0.33987 0.34072 0.34095 0.34156 0.34225 Eigenvalues --- 0.34309 0.34389 0.34567 0.35586 0.36175 Eigenvalues --- 0.37797 0.42479 0.51233 0.55273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.38029798D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83258 0.18162 -0.00388 -0.01031 Iteration 1 RMS(Cart)= 0.00158227 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 -0.00003 -0.00001 -0.00003 -0.00004 2.05824 R2 2.05858 -0.00003 0.00004 -0.00012 -0.00007 2.05850 R3 2.05608 -0.00003 0.00001 -0.00006 -0.00005 2.05604 R4 2.86215 -0.00005 0.00006 -0.00021 -0.00014 2.86200 R5 2.06735 -0.00005 0.00001 -0.00008 -0.00008 2.06728 R6 2.90304 -0.00001 0.00004 -0.00004 0.00001 2.90305 R7 2.68622 -0.00008 -0.00008 0.00000 -0.00008 2.68615 R8 2.05831 -0.00003 0.00005 -0.00014 -0.00009 2.05822 R9 2.86709 0.00000 0.00001 0.00006 0.00006 2.86715 R10 2.75559 0.00000 0.00001 -0.00006 -0.00005 2.75555 R11 2.06252 -0.00004 0.00002 -0.00011 -0.00008 2.06243 R12 2.06203 -0.00003 0.00003 -0.00009 -0.00006 2.06196 R13 2.88209 -0.00003 0.00008 -0.00019 -0.00011 2.88198 R14 2.06051 -0.00003 0.00001 -0.00007 -0.00005 2.06046 R15 2.05586 -0.00003 0.00002 -0.00007 -0.00005 2.05581 R16 2.05822 -0.00002 -0.00001 -0.00001 -0.00002 2.05821 R17 2.68925 -0.00012 -0.00015 -0.00009 -0.00024 2.68902 R18 1.81962 -0.00015 -0.00004 -0.00009 -0.00013 1.81949 R19 2.45846 0.00011 -0.00020 0.00053 0.00033 2.45879 A1 1.89600 0.00000 -0.00003 0.00006 0.00003 1.89603 A2 1.89604 0.00002 -0.00001 0.00001 0.00000 1.89604 A3 1.91350 -0.00003 0.00004 -0.00024 -0.00020 1.91330 A4 1.89333 -0.00001 -0.00001 -0.00002 -0.00003 1.89330 A5 1.94069 0.00005 -0.00004 0.00042 0.00037 1.94106 A6 1.92346 -0.00002 0.00006 -0.00022 -0.00016 1.92329 A7 1.92213 0.00000 0.00014 -0.00014 0.00000 1.92212 A8 1.99842 0.00004 -0.00011 0.00039 0.00028 1.99870 A9 1.84023 -0.00001 -0.00009 0.00013 0.00004 1.84027 A10 1.85956 0.00000 0.00001 0.00003 0.00004 1.85959 A11 1.89919 0.00000 0.00008 -0.00024 -0.00017 1.89902 A12 1.94342 -0.00003 -0.00001 -0.00020 -0.00020 1.94321 A13 1.89130 0.00001 0.00003 -0.00017 -0.00014 1.89116 A14 2.05299 -0.00005 -0.00008 -0.00002 -0.00011 2.05288 A15 1.87128 0.00005 0.00003 0.00036 0.00039 1.87168 A16 1.93796 0.00001 -0.00008 -0.00003 -0.00011 1.93784 A17 1.86020 -0.00002 0.00007 -0.00023 -0.00016 1.86004 A18 1.83923 0.00001 0.00005 0.00009 0.00014 1.83937 A19 1.91444 -0.00003 0.00002 -0.00023 -0.00021 1.91423 A20 1.86853 -0.00002 0.00005 -0.00012 -0.00008 1.86846 A21 1.98096 0.00006 -0.00010 0.00045 0.00035 1.98132 A22 1.85734 0.00001 -0.00004 0.00003 -0.00001 1.85733 A23 1.92636 -0.00001 -0.00004 0.00007 0.00003 1.92639 A24 1.91127 -0.00001 0.00012 -0.00023 -0.00011 1.91117 A25 1.93770 -0.00001 0.00002 -0.00005 -0.00003 1.93767 A26 1.95341 0.00000 -0.00006 0.00014 0.00008 1.95349 A27 1.92008 0.00002 0.00006 -0.00002 0.00004 1.92012 A28 1.87297 0.00000 -0.00001 -0.00004 -0.00005 1.87292 A29 1.88641 0.00000 -0.00002 0.00004 0.00002 1.88644 A30 1.89108 -0.00001 0.00001 -0.00008 -0.00007 1.89101 A31 1.90027 -0.00021 -0.00012 -0.00034 -0.00046 1.89981 A32 1.77392 -0.00014 -0.00010 -0.00039 -0.00049 1.77344 A33 1.96195 0.00018 0.00023 0.00022 0.00045 1.96240 D1 -1.16562 0.00000 -0.00041 0.00146 0.00105 -1.16457 D2 0.92918 0.00002 -0.00038 0.00166 0.00128 0.93046 D3 3.07150 0.00000 -0.00052 0.00174 0.00122 3.07272 D4 3.02066 -0.00001 -0.00037 0.00128 0.00091 3.02157 D5 -1.16773 0.00002 -0.00034 0.00148 0.00114 -1.16659 D6 0.97459 0.00000 -0.00048 0.00156 0.00108 0.97567 D7 0.92052 -0.00001 -0.00036 0.00118 0.00082 0.92133 D8 3.01532 0.00001 -0.00033 0.00138 0.00105 3.01637 D9 -1.12555 -0.00001 -0.00047 0.00146 0.00099 -1.12456 D10 2.98696 -0.00002 -0.00085 0.00007 -0.00078 2.98618 D11 0.77186 0.00000 -0.00070 0.00029 -0.00041 0.77145 D12 -1.29456 -0.00002 -0.00074 -0.00009 -0.00083 -1.29539 D13 -1.16692 0.00000 -0.00074 0.00016 -0.00058 -1.16750 D14 2.90117 0.00002 -0.00059 0.00037 -0.00022 2.90095 D15 0.83475 0.00000 -0.00063 -0.00001 -0.00063 0.83411 D16 0.90152 -0.00001 -0.00065 -0.00023 -0.00087 0.90065 D17 -1.31358 0.00001 -0.00050 -0.00001 -0.00051 -1.31409 D18 2.90318 -0.00001 -0.00053 -0.00039 -0.00092 2.90226 D19 2.98676 0.00000 0.00028 -0.00017 0.00011 2.98686 D20 0.92522 0.00000 0.00013 0.00005 0.00017 0.92540 D21 -1.11928 0.00002 0.00008 0.00028 0.00035 -1.11893 D22 -1.00523 -0.00003 -0.00027 -0.00115 -0.00142 -1.00665 D23 -3.01368 -0.00002 -0.00026 -0.00100 -0.00126 -3.01494 D24 1.15848 -0.00003 -0.00038 -0.00091 -0.00129 1.15719 D25 3.08563 -0.00001 -0.00017 -0.00086 -0.00104 3.08459 D26 1.07718 0.00000 -0.00016 -0.00071 -0.00087 1.07630 D27 -1.03384 0.00000 -0.00029 -0.00062 -0.00091 -1.03475 D28 1.07818 0.00001 -0.00025 -0.00063 -0.00087 1.07730 D29 -0.93027 0.00002 -0.00024 -0.00048 -0.00071 -0.93098 D30 -3.04129 0.00001 -0.00036 -0.00039 -0.00074 -3.04204 D31 -1.24468 -0.00003 -0.00015 -0.00077 -0.00092 -1.24561 D32 0.77771 0.00000 -0.00007 -0.00090 -0.00097 0.77674 D33 2.83820 0.00000 -0.00010 -0.00100 -0.00110 2.83710 D34 0.94603 0.00000 0.00030 -0.00117 -0.00086 0.94516 D35 -1.14644 0.00000 0.00034 -0.00117 -0.00083 -1.14727 D36 3.03336 0.00000 0.00033 -0.00115 -0.00083 3.03254 D37 3.10324 0.00000 0.00022 -0.00109 -0.00086 3.10238 D38 1.01077 0.00000 0.00026 -0.00109 -0.00083 1.00995 D39 -1.09260 0.00000 0.00025 -0.00107 -0.00083 -1.09343 D40 -1.14079 -0.00001 0.00022 -0.00114 -0.00092 -1.14171 D41 3.04993 0.00000 0.00026 -0.00115 -0.00089 3.04904 D42 0.94655 0.00000 0.00024 -0.00113 -0.00089 0.94567 D43 -1.78981 0.00003 0.00294 0.00084 0.00377 -1.78604 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008784 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-3.998139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.846727 -0.475861 2.289124 2 6 0 0.168378 -0.653374 1.936491 3 1 0 0.795053 0.182686 2.244527 4 1 0 0.546255 -1.559021 2.406357 5 6 0 0.163615 -0.808808 0.429990 6 1 0 -0.368731 -1.721761 0.147389 7 6 0 -0.512241 0.344075 -0.327684 8 1 0 -0.321560 0.213407 -1.392037 9 6 0 -0.190655 1.759740 0.113298 10 1 0 -0.443814 1.882631 1.167787 11 1 0 -0.852290 2.426109 -0.442390 12 6 0 1.260013 2.159722 -0.134583 13 1 0 1.535978 2.003571 -1.177807 14 1 0 1.950926 1.579581 0.473342 15 1 0 1.400903 3.214342 0.098202 16 8 0 1.529363 -0.941241 0.058902 17 8 0 1.599511 -1.297457 -1.316970 18 1 0 1.786112 -2.240531 -1.263701 19 8 0 -1.951185 0.198402 -0.141978 20 8 0 -2.437157 -0.812625 -0.801225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089173 0.000000 3 H 1.769495 1.089314 0.000000 4 H 1.768440 1.088007 1.766813 0.000000 5 C 2.141967 1.514506 2.162017 2.148315 0.000000 6 H 2.523444 2.151934 3.062564 2.442666 1.093955 7 C 2.762582 2.566055 2.889867 3.495306 1.536225 8 H 3.781776 3.474255 3.804256 4.280467 2.144784 9 C 3.187877 3.045662 2.828579 4.100650 2.612133 10 H 2.642389 2.719744 2.363044 3.789361 2.856074 11 H 3.985301 4.022941 3.868619 5.094364 3.501113 12 C 4.154396 3.659854 3.128103 4.560140 3.214498 13 H 4.883080 4.316080 3.946766 5.149548 3.518219 14 H 3.917750 3.210043 2.534651 3.944676 2.983414 15 H 4.844540 4.456193 3.763602 5.370567 4.222167 16 O 3.291849 2.336769 2.565030 2.618911 1.421447 17 O 4.434299 3.612201 3.939827 3.878263 2.313535 18 H 4.761141 3.921398 4.377425 3.933323 2.747893 19 O 2.754036 3.088382 3.638334 3.977405 2.411223 20 O 3.491866 3.782759 4.551311 4.443696 2.877485 6 7 8 9 10 6 H 0.000000 7 C 2.124610 0.000000 8 H 2.473243 1.089165 0.000000 9 C 3.486218 1.517231 2.162016 0.000000 10 H 3.746797 2.146688 3.058423 1.091393 0.000000 11 H 4.217403 2.112737 2.465674 1.091144 1.747824 12 C 4.218794 2.544552 2.805477 1.525080 2.162400 13 H 4.388867 2.769808 2.588635 2.169717 3.071810 14 H 4.047951 2.869722 3.241953 2.179096 2.511747 15 H 5.243961 3.475620 3.767400 2.156190 2.514050 16 O 2.054215 2.443282 2.619991 3.202611 3.619020 17 O 2.489650 2.851808 2.445171 3.820578 4.523511 18 H 2.627479 3.583119 3.237370 4.669679 5.280641 19 O 2.504979 1.458173 2.053910 2.366940 2.612332 20 O 2.450466 2.295103 2.424366 3.535559 3.887779 11 12 13 14 15 11 H 0.000000 12 C 2.151169 0.000000 13 H 2.534404 1.090347 0.000000 14 H 3.068092 1.087887 1.754492 0.000000 15 H 2.447536 1.089156 1.764203 1.765133 0.000000 16 O 4.154829 3.118647 3.193964 2.589212 4.157753 17 O 4.543254 3.669521 3.304571 3.406767 4.732704 18 H 5.423398 4.573174 4.252334 4.199731 5.635495 19 O 2.502098 3.762794 4.061020 4.184823 4.515537 20 O 3.623529 4.790441 4.884524 5.157755 5.635258 16 17 18 19 20 16 O 0.000000 17 O 1.422967 0.000000 18 H 1.871725 0.962832 0.000000 19 O 3.667881 4.028106 4.601526 0.000000 20 O 4.060744 4.098261 4.482053 1.301134 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 1 0 -0.788764 -0.222825 2.361221 2 6 0 0.209957 -0.460276 1.997256 3 1 0 0.865773 0.384560 2.204047 4 1 0 0.581380 -1.326333 2.541085 5 6 0 0.152875 -0.759471 0.513696 6 1 0 -0.409676 -1.680880 0.336835 7 6 0 -0.519762 0.332870 -0.331491 8 1 0 -0.366692 0.095584 -1.383416 9 6 0 -0.150847 1.775295 -0.039432 10 1 0 -0.366847 2.005556 1.005299 11 1 0 -0.814208 2.402561 -0.637000 12 6 0 1.300075 2.110958 -0.368104 13 1 0 1.538444 1.848079 -1.399089 14 1 0 1.996409 1.573730 0.272210 15 1 0 1.473211 3.178942 -0.242819 16 8 0 1.502425 -0.963150 0.116529 17 8 0 1.519684 -1.451575 -1.219875 18 1 0 1.685645 -2.389798 -1.081161 19 8 0 -1.954988 0.243970 -0.089644 20 8 0 -2.485679 -0.812424 -0.633105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6494310 1.3297829 1.0746014 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 509.9505445755 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 = 509.9376337905 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000375 -0.000560 0.000617 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.862365149 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000009821 -0.000004605 -0.000003213 2 6 -0.000007074 0.000013718 -0.000008762 3 1 -0.000010861 -0.000007112 0.000002410 4 1 -0.000001505 0.000007025 -0.000006700 5 6 -0.000016186 0.000003136 0.000009955 6 1 -0.000000240 0.000006844 0.000006327 7 6 -0.000038447 -0.000013719 -0.000007513 8 1 0.000005264 0.000001601 0.000008588 9 6 0.000008955 -0.000002547 -0.000004012 10 1 -0.000003483 -0.000002094 -0.000005803 11 1 -0.000002181 -0.000007552 0.000005890 12 6 0.000001400 0.000002903 0.000003605 13 1 -0.000000378 0.000002636 0.000011742 14 1 -0.000006091 0.000000803 -0.000002552 15 1 -0.000001966 -0.000016364 -0.000002198 16 8 -0.000006930 0.000016642 -0.000011082 17 8 0.000026631 -0.000079599 0.000008364 18 1 -0.000009233 0.000065937 -0.000014786 19 8 0.000008123 -0.000050099 -0.000029291 20 8 0.000044383 0.000062446 0.000039031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079599 RMS 0.000021126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085711 RMS 0.000015332 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.45D-07 DEPred=-4.00D-07 R= 6.13D-01 Trust test= 6.13D-01 RLast= 7.07D-03 DXMaxT set to 7.67D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00320 0.00410 0.00505 0.00569 Eigenvalues --- 0.00696 0.01256 0.03465 0.03939 0.04213 Eigenvalues --- 0.04801 0.04847 0.05400 0.05519 0.05560 Eigenvalues --- 0.05655 0.05730 0.07630 0.08139 0.08453 Eigenvalues --- 0.12122 0.14847 0.15822 0.16001 0.16003 Eigenvalues --- 0.16022 0.16068 0.16503 0.16851 0.17444 Eigenvalues --- 0.19448 0.20079 0.24619 0.25381 0.27875 Eigenvalues --- 0.28994 0.29754 0.29912 0.31831 0.33935 Eigenvalues --- 0.33986 0.34076 0.34113 0.34158 0.34228 Eigenvalues --- 0.34306 0.34391 0.34595 0.35117 0.36233 Eigenvalues --- 0.38451 0.43029 0.52847 0.58740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.58629027D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91573 0.06706 0.01106 0.00649 -0.00034 Iteration 1 RMS(Cart)= 0.00063349 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05824 -0.00001 -0.00001 -0.00002 -0.00003 2.05821 R2 2.05850 -0.00001 0.00000 -0.00003 -0.00003 2.05847 R3 2.05604 -0.00001 0.00000 -0.00002 -0.00003 2.05601 R4 2.86200 -0.00001 0.00001 -0.00007 -0.00005 2.86195 R5 2.06728 -0.00001 0.00000 -0.00001 -0.00002 2.06726 R6 2.90305 -0.00003 0.00000 -0.00008 -0.00008 2.90296 R7 2.68615 0.00001 -0.00001 0.00003 0.00002 2.68616 R8 2.05822 -0.00001 0.00000 -0.00003 -0.00003 2.05820 R9 2.86715 -0.00002 -0.00001 -0.00003 -0.00004 2.86711 R10 2.75555 -0.00005 0.00000 -0.00016 -0.00016 2.75539 R11 2.06243 -0.00001 0.00000 -0.00001 -0.00002 2.06242 R12 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06194 R13 2.88198 -0.00001 0.00001 -0.00004 -0.00004 2.88195 R14 2.06046 -0.00001 0.00000 -0.00003 -0.00003 2.06043 R15 2.05581 -0.00001 0.00000 -0.00002 -0.00002 2.05579 R16 2.05821 -0.00002 -0.00001 -0.00003 -0.00004 2.05816 R17 2.68902 0.00001 0.00000 -0.00004 -0.00004 2.68897 R18 1.81949 -0.00007 -0.00001 -0.00011 -0.00012 1.81937 R19 2.45879 -0.00009 -0.00007 -0.00003 -0.00010 2.45869 A1 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89601 A2 1.89604 0.00000 0.00000 -0.00001 -0.00001 1.89603 A3 1.91330 0.00000 0.00003 -0.00005 -0.00002 1.91328 A4 1.89330 0.00000 0.00000 -0.00001 -0.00001 1.89329 A5 1.94106 0.00001 -0.00004 0.00015 0.00011 1.94117 A6 1.92329 -0.00001 0.00002 -0.00007 -0.00005 1.92324 A7 1.92212 0.00000 0.00001 -0.00004 -0.00003 1.92209 A8 1.99870 -0.00002 -0.00002 -0.00004 -0.00007 1.99863 A9 1.84027 0.00001 -0.00001 0.00006 0.00005 1.84032 A10 1.85959 0.00001 -0.00001 0.00007 0.00006 1.85965 A11 1.89902 0.00000 0.00001 0.00003 0.00004 1.89906 A12 1.94321 0.00000 0.00002 -0.00008 -0.00005 1.94316 A13 1.89116 0.00000 0.00001 -0.00001 -0.00001 1.89116 A14 2.05288 -0.00002 0.00000 -0.00015 -0.00014 2.05274 A15 1.87168 0.00000 -0.00002 0.00005 0.00003 1.87170 A16 1.93784 0.00001 -0.00002 0.00005 0.00004 1.93788 A17 1.86004 0.00000 0.00001 0.00010 0.00011 1.86015 A18 1.83937 0.00000 0.00001 -0.00001 0.00000 1.83937 A19 1.91423 0.00000 0.00003 -0.00012 -0.00009 1.91414 A20 1.86846 0.00000 0.00001 0.00000 0.00001 1.86847 A21 1.98132 -0.00001 -0.00005 0.00007 0.00002 1.98134 A22 1.85733 0.00000 0.00000 -0.00002 -0.00003 1.85731 A23 1.92639 0.00000 -0.00001 0.00000 -0.00001 1.92638 A24 1.91117 0.00001 0.00003 0.00007 0.00010 1.91126 A25 1.93767 0.00000 0.00000 0.00003 0.00003 1.93770 A26 1.95349 0.00000 -0.00002 0.00002 -0.00001 1.95348 A27 1.92012 0.00000 0.00001 0.00000 0.00002 1.92013 A28 1.87292 0.00000 0.00001 -0.00004 -0.00003 1.87289 A29 1.88644 0.00000 0.00000 0.00001 0.00000 1.88644 A30 1.89101 0.00000 0.00001 -0.00002 -0.00001 1.89100 A31 1.89981 0.00004 0.00004 0.00008 0.00012 1.89994 A32 1.77344 0.00002 0.00004 0.00008 0.00012 1.77356 A33 1.96240 -0.00003 0.00001 -0.00004 -0.00004 1.96237 D1 -1.16457 0.00000 -0.00017 0.00075 0.00057 -1.16400 D2 0.93046 0.00001 -0.00019 0.00078 0.00059 0.93105 D3 3.07272 0.00000 -0.00018 0.00069 0.00051 3.07324 D4 3.02157 0.00000 -0.00016 0.00070 0.00054 3.02210 D5 -1.16659 0.00000 -0.00018 0.00073 0.00055 -1.16604 D6 0.97567 0.00000 -0.00017 0.00065 0.00048 0.97615 D7 0.92133 0.00000 -0.00015 0.00066 0.00051 0.92185 D8 3.01637 0.00000 -0.00016 0.00069 0.00053 3.01689 D9 -1.12456 0.00000 -0.00015 0.00061 0.00045 -1.12410 D10 2.98618 0.00000 0.00012 -0.00042 -0.00030 2.98589 D11 0.77145 0.00000 0.00013 -0.00036 -0.00022 0.77122 D12 -1.29539 0.00001 0.00013 -0.00028 -0.00016 -1.29555 D13 -1.16750 -0.00001 0.00011 -0.00044 -0.00033 -1.16783 D14 2.90095 0.00000 0.00012 -0.00038 -0.00026 2.90069 D15 0.83411 0.00000 0.00012 -0.00031 -0.00019 0.83392 D16 0.90065 0.00000 0.00013 -0.00040 -0.00027 0.90037 D17 -1.31409 0.00000 0.00014 -0.00034 -0.00020 -1.31429 D18 2.90226 0.00000 0.00014 -0.00027 -0.00013 2.90213 D19 2.98686 0.00000 0.00000 -0.00026 -0.00026 2.98660 D20 0.92540 0.00000 -0.00001 -0.00026 -0.00027 0.92513 D21 -1.11893 -0.00001 -0.00002 -0.00032 -0.00034 -1.11927 D22 -1.00665 0.00000 0.00006 -0.00080 -0.00074 -1.00739 D23 -3.01494 0.00000 0.00005 -0.00072 -0.00067 -3.01561 D24 1.15719 -0.00001 0.00004 -0.00085 -0.00081 1.15638 D25 3.08459 0.00000 0.00006 -0.00071 -0.00064 3.08395 D26 1.07630 0.00001 0.00005 -0.00062 -0.00057 1.07573 D27 -1.03475 0.00000 0.00004 -0.00075 -0.00071 -1.03546 D28 1.07730 -0.00001 0.00005 -0.00084 -0.00079 1.07652 D29 -0.93098 0.00000 0.00004 -0.00076 -0.00072 -0.93170 D30 -3.04204 -0.00001 0.00003 -0.00089 -0.00086 -3.04290 D31 -1.24561 -0.00001 0.00006 -0.00004 0.00003 -1.24558 D32 0.77674 0.00000 0.00007 0.00002 0.00009 0.77683 D33 2.83710 0.00001 0.00006 0.00012 0.00018 2.83728 D34 0.94516 0.00000 0.00014 -0.00012 0.00003 0.94519 D35 -1.14727 0.00000 0.00015 -0.00010 0.00005 -1.14722 D36 3.03254 0.00000 0.00014 -0.00009 0.00006 3.03260 D37 3.10238 0.00000 0.00014 -0.00022 -0.00009 3.10229 D38 1.00995 0.00000 0.00014 -0.00021 -0.00007 1.00988 D39 -1.09343 0.00000 0.00014 -0.00020 -0.00006 -1.09349 D40 -1.14171 0.00000 0.00014 -0.00021 -0.00007 -1.14178 D41 3.04904 0.00000 0.00015 -0.00020 -0.00005 3.04899 D42 0.94567 0.00000 0.00014 -0.00018 -0.00004 0.94563 D43 -1.78604 0.00000 -0.00013 -0.00003 -0.00016 -1.78620 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002209 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.248636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.846332 -0.475883 2.289107 2 6 0 0.168759 -0.652869 1.936219 3 1 0 0.795028 0.183576 2.243974 4 1 0 0.547272 -1.558217 2.406115 5 6 0 0.163605 -0.808643 0.429782 6 1 0 -0.368794 -1.721672 0.147565 7 6 0 -0.512461 0.344072 -0.327870 8 1 0 -0.321834 0.213387 -1.392217 9 6 0 -0.190859 1.759708 0.113117 10 1 0 -0.444614 1.882679 1.167444 11 1 0 -0.852093 2.426136 -0.442957 12 6 0 1.260025 2.159373 -0.133891 13 1 0 1.536638 2.003070 -1.176903 14 1 0 1.950431 1.579145 0.474511 15 1 0 1.400999 3.213959 0.098894 16 8 0 1.529255 -0.941051 0.058289 17 8 0 1.599162 -1.297908 -1.317405 18 1 0 1.786075 -2.240839 -1.263849 19 8 0 -1.951284 0.198340 -0.141931 20 8 0 -2.437232 -0.812774 -0.800961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089157 0.000000 3 H 1.769459 1.089297 0.000000 4 H 1.768409 1.087994 1.766782 0.000000 5 C 2.141913 1.514478 2.162056 2.148244 0.000000 6 H 2.523140 2.151880 3.062579 2.442733 1.093946 7 C 2.762674 2.565940 2.889580 3.495199 1.536182 8 H 3.781843 3.474127 3.803965 4.280333 2.144732 9 C 3.187859 3.045251 2.827847 4.100160 2.611963 10 H 2.642408 2.719604 2.362749 3.789184 2.856097 11 H 3.985714 4.022795 3.868033 5.094163 3.501015 12 C 4.153581 3.658541 3.126378 4.558523 3.213874 13 H 4.882313 4.314699 3.944990 5.147779 3.517440 14 H 3.916348 3.208244 2.532502 3.942461 2.982663 15 H 4.843806 4.454944 3.761886 5.368965 4.221606 16 O 3.291860 2.336796 2.565364 2.618677 1.421456 17 O 4.434309 3.612229 3.940158 3.877994 2.313626 18 H 4.761107 3.921453 4.377761 3.933096 2.748087 19 O 2.754168 3.088340 3.637993 3.977539 2.411146 20 O 3.491845 3.782712 4.551028 4.443904 2.877343 6 7 8 9 10 6 H 0.000000 7 C 2.124612 0.000000 8 H 2.473375 1.089151 0.000000 9 C 3.486095 1.517209 2.162012 0.000000 10 H 3.746632 2.146598 3.058345 1.091384 0.000000 11 H 4.217417 2.112720 2.465467 1.091134 1.747791 12 C 4.218387 2.544534 2.805803 1.525061 2.162366 13 H 4.388461 2.769826 2.589062 2.169706 3.071777 14 H 4.047357 2.869679 3.242400 2.179067 2.511679 15 H 5.243567 3.475587 3.767625 2.156168 2.514039 16 O 2.054247 2.443208 2.619776 3.202484 3.619370 17 O 2.489691 2.852056 2.445369 3.820940 4.524116 18 H 2.627753 3.583446 3.237743 4.669977 5.281152 19 O 2.504901 1.458089 2.053910 2.366858 2.611803 20 O 2.450354 2.294962 2.424355 3.535448 3.887237 11 12 13 14 15 11 H 0.000000 12 C 2.151216 0.000000 13 H 2.534502 1.090331 0.000000 14 H 3.068107 1.087877 1.754453 0.000000 15 H 2.447589 1.089134 1.764173 1.765100 0.000000 16 O 4.154517 3.118020 3.192743 2.588826 4.157187 17 O 4.543326 3.669948 3.304558 3.407607 4.733087 18 H 5.423509 4.573336 4.252122 4.200141 5.635616 19 O 2.502381 3.762741 4.061258 4.184495 4.515501 20 O 3.623723 4.790444 4.884870 5.157489 5.635276 16 17 18 19 20 16 O 0.000000 17 O 1.422944 0.000000 18 H 1.871752 0.962769 0.000000 19 O 3.667758 4.028171 4.601755 0.000000 20 O 4.060516 4.098115 4.482183 1.301083 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 1 0 -0.788199 -0.221200 2.361459 2 6 0 0.210527 -0.458302 1.997328 3 1 0 0.865849 0.387125 2.203178 4 1 0 0.582709 -1.323639 2.541756 5 6 0 0.153032 -0.758904 0.514096 6 1 0 -0.409464 -1.680543 0.338314 7 6 0 -0.519970 0.332587 -0.331818 8 1 0 -0.366963 0.094538 -1.383565 9 6 0 -0.151193 1.775238 -0.040812 10 1 0 -0.367782 2.006312 1.003608 11 1 0 -0.814255 2.402004 -0.639214 12 6 0 1.299917 2.110588 -0.368883 13 1 0 1.538931 1.846839 -1.399479 14 1 0 1.995840 1.573877 0.272295 15 1 0 1.473019 3.178646 -0.244380 16 8 0 1.502481 -0.962732 0.116630 17 8 0 1.519499 -1.452739 -1.219174 18 1 0 1.685896 -2.390680 -1.079521 19 8 0 -1.955051 0.243661 -0.089623 20 8 0 -2.485612 -0.813254 -0.632074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496039 1.3299003 1.0746210 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 509.9660000646 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 = 509.9530880061 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000354 -0.000063 -0.000049 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.862365172 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000000573 -0.000001450 -0.000000148 2 6 -0.000001288 -0.000000932 0.000001423 3 1 -0.000002882 -0.000002870 0.000001656 4 1 0.000000103 -0.000001250 0.000000917 5 6 -0.000005215 -0.000003399 -0.000002857 6 1 0.000002443 0.000001724 0.000001147 7 6 -0.000005899 -0.000004057 -0.000000610 8 1 0.000000536 -0.000000020 -0.000003315 9 6 0.000002681 0.000002454 -0.000002912 10 1 -0.000004113 0.000001274 0.000000472 11 1 -0.000000447 0.000001037 0.000000574 12 6 -0.000000602 0.000003744 0.000000236 13 1 0.000001738 0.000000720 0.000001819 14 1 -0.000001481 0.000001000 -0.000000454 15 1 -0.000001974 -0.000001218 0.000000569 16 8 0.000007892 -0.000002246 0.000012213 17 8 -0.000003256 -0.000003405 -0.000013759 18 1 0.000000500 0.000005234 0.000004652 19 8 -0.000001628 -0.000017544 -0.000013945 20 8 0.000013463 0.000021206 0.000012321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021206 RMS 0.000005753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028583 RMS 0.000004768 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.37D-08 DEPred=-4.25D-08 R= 5.59D-01 Trust test= 5.59D-01 RLast= 2.89D-03 DXMaxT set to 7.67D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00322 0.00410 0.00502 0.00567 Eigenvalues --- 0.00697 0.01254 0.03476 0.03946 0.04247 Eigenvalues --- 0.04785 0.04819 0.05400 0.05544 0.05587 Eigenvalues --- 0.05696 0.05837 0.07621 0.08144 0.08437 Eigenvalues --- 0.12124 0.14689 0.15751 0.15995 0.16001 Eigenvalues --- 0.16027 0.16059 0.16674 0.16795 0.17461 Eigenvalues --- 0.19873 0.21030 0.24874 0.25970 0.28148 Eigenvalues --- 0.29008 0.29739 0.29942 0.31900 0.33820 Eigenvalues --- 0.33986 0.34069 0.34115 0.34156 0.34228 Eigenvalues --- 0.34281 0.34377 0.34622 0.35669 0.36938 Eigenvalues --- 0.38291 0.43076 0.50758 0.56999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94692 0.05567 -0.00060 -0.00348 0.00148 Iteration 1 RMS(Cart)= 0.00012564 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 2.05821 0.00000 0.00000 0.00000 0.00000 2.05820 R2 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R3 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R4 2.86195 0.00000 0.00000 0.00000 0.00001 2.86195 R5 2.06726 0.00000 0.00000 -0.00001 -0.00001 2.06725 R6 2.90296 0.00001 0.00000 0.00001 0.00002 2.90298 R7 2.68616 0.00000 0.00000 0.00001 0.00001 2.68617 R8 2.05820 0.00000 0.00000 0.00001 0.00000 2.05820 R9 2.86711 0.00001 0.00000 0.00001 0.00001 2.86712 R10 2.75539 -0.00001 0.00001 -0.00005 -0.00004 2.75535 R11 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R12 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R13 2.88195 0.00000 0.00000 -0.00001 -0.00001 2.88194 R14 2.06043 0.00000 0.00000 0.00000 0.00000 2.06042 R15 2.05579 0.00000 0.00000 -0.00001 -0.00001 2.05578 R16 2.05816 0.00000 0.00000 -0.00001 -0.00001 2.05815 R17 2.68897 0.00001 0.00000 0.00002 0.00002 2.68900 R18 1.81937 0.00000 0.00000 -0.00003 -0.00002 1.81935 R19 2.45869 -0.00003 0.00000 -0.00005 -0.00005 2.45864 A1 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A2 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89602 A3 1.91328 0.00000 0.00000 0.00000 0.00000 1.91328 A4 1.89329 0.00000 0.00000 -0.00001 -0.00001 1.89328 A5 1.94117 0.00000 -0.00001 0.00004 0.00003 1.94120 A6 1.92324 0.00000 0.00000 -0.00001 -0.00001 1.92323 A7 1.92209 0.00000 0.00000 -0.00004 -0.00004 1.92205 A8 1.99863 0.00001 0.00001 0.00004 0.00005 1.99868 A9 1.84032 0.00000 0.00000 0.00003 0.00003 1.84034 A10 1.85965 0.00000 0.00000 -0.00001 -0.00001 1.85964 A11 1.89906 0.00000 0.00000 -0.00002 -0.00002 1.89904 A12 1.94316 0.00000 0.00000 -0.00001 -0.00001 1.94315 A13 1.89116 0.00000 0.00000 0.00000 0.00000 1.89115 A14 2.05274 0.00001 0.00001 0.00005 0.00006 2.05280 A15 1.87170 0.00000 0.00000 -0.00002 -0.00002 1.87169 A16 1.93788 0.00000 -0.00001 0.00000 -0.00001 1.93787 A17 1.86015 0.00000 -0.00001 0.00001 0.00000 1.86015 A18 1.83937 -0.00001 0.00000 -0.00004 -0.00004 1.83934 A19 1.91414 0.00000 0.00000 -0.00001 -0.00001 1.91413 A20 1.86847 0.00000 0.00000 -0.00001 -0.00001 1.86846 A21 1.98134 0.00001 0.00000 0.00004 0.00004 1.98137 A22 1.85731 0.00000 0.00000 -0.00003 -0.00003 1.85728 A23 1.92638 0.00000 0.00000 0.00002 0.00002 1.92640 A24 1.91126 0.00000 -0.00001 -0.00001 -0.00001 1.91125 A25 1.93770 0.00000 0.00000 0.00002 0.00002 1.93771 A26 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A27 1.92013 0.00000 0.00000 -0.00001 -0.00001 1.92012 A28 1.87289 0.00000 0.00000 -0.00001 -0.00001 1.87288 A29 1.88644 0.00000 0.00000 0.00000 0.00000 1.88644 A30 1.89100 0.00000 0.00000 0.00000 0.00000 1.89101 A31 1.89994 -0.00001 0.00000 -0.00005 -0.00005 1.89988 A32 1.77356 -0.00001 0.00000 -0.00005 -0.00005 1.77351 A33 1.96237 -0.00001 0.00001 -0.00003 -0.00002 1.96234 D1 -1.16400 0.00000 -0.00003 0.00014 0.00011 -1.16388 D2 0.93105 0.00000 -0.00003 0.00013 0.00010 0.93116 D3 3.07324 0.00000 -0.00002 0.00017 0.00015 3.07338 D4 3.02210 0.00000 -0.00003 0.00012 0.00009 3.02220 D5 -1.16604 0.00000 -0.00003 0.00012 0.00009 -1.16595 D6 0.97615 0.00000 -0.00002 0.00015 0.00013 0.97628 D7 0.92185 0.00000 -0.00003 0.00012 0.00009 0.92194 D8 3.01689 0.00000 -0.00003 0.00011 0.00009 3.01698 D9 -1.12410 0.00000 -0.00002 0.00015 0.00013 -1.12398 D10 2.98589 0.00000 0.00006 0.00010 0.00015 2.98604 D11 0.77122 0.00000 0.00006 0.00006 0.00012 0.77134 D12 -1.29555 0.00000 0.00005 0.00009 0.00014 -1.29540 D13 -1.16783 0.00000 0.00006 0.00007 0.00013 -1.16770 D14 2.90069 0.00000 0.00006 0.00003 0.00009 2.90078 D15 0.83392 0.00000 0.00005 0.00007 0.00012 0.83404 D16 0.90037 0.00000 0.00005 0.00004 0.00009 0.90047 D17 -1.31429 0.00000 0.00005 0.00000 0.00006 -1.31423 D18 2.90213 0.00000 0.00004 0.00004 0.00008 2.90221 D19 2.98660 0.00000 0.00001 -0.00006 -0.00005 2.98655 D20 0.92513 0.00000 0.00001 -0.00002 -0.00001 0.92511 D21 -1.11927 0.00000 0.00002 0.00000 0.00002 -1.11925 D22 -1.00739 0.00000 0.00003 -0.00006 -0.00003 -1.00742 D23 -3.01561 0.00000 0.00002 -0.00001 0.00002 -3.01559 D24 1.15638 0.00000 0.00003 -0.00001 0.00002 1.15640 D25 3.08395 0.00000 0.00003 -0.00010 -0.00007 3.08388 D26 1.07573 0.00000 0.00002 -0.00005 -0.00002 1.07571 D27 -1.03546 0.00000 0.00003 -0.00005 -0.00002 -1.03549 D28 1.07652 0.00000 0.00004 -0.00008 -0.00004 1.07647 D29 -0.93170 0.00000 0.00003 -0.00003 0.00000 -0.93170 D30 -3.04290 0.00000 0.00004 -0.00004 0.00000 -3.04290 D31 -1.24558 0.00001 0.00000 0.00005 0.00005 -1.24553 D32 0.77683 0.00000 -0.00001 0.00004 0.00003 0.77686 D33 2.83728 -0.00001 -0.00001 0.00002 0.00001 2.83729 D34 0.94519 0.00000 0.00000 -0.00002 -0.00002 0.94517 D35 -1.14722 0.00000 0.00000 -0.00002 -0.00002 -1.14724 D36 3.03260 0.00000 0.00000 -0.00002 -0.00002 3.03258 D37 3.10229 0.00000 0.00001 0.00001 0.00002 3.10231 D38 1.00988 0.00000 0.00001 0.00001 0.00001 1.00989 D39 -1.09349 0.00000 0.00001 0.00001 0.00002 -1.09347 D40 -1.14178 0.00000 0.00001 -0.00002 -0.00002 -1.14180 D41 3.04899 0.00000 0.00001 -0.00002 -0.00002 3.04898 D42 0.94563 0.00000 0.00001 -0.00002 -0.00002 0.94561 D43 -1.78620 0.00000 -0.00002 -0.00001 -0.00003 -1.78623 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-4.233621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5362 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5172 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4581 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5251 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0879 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6336 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6343 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6226 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4774 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2209 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1936 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1277 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.5132 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.4425 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5503 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8084 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.3348 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3553 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.6133 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.2407 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0322 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.579 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.3883 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.672 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.0553 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5221 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4158 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3734 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5074 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0219 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9263 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.0156 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3088 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.085 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3465 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8583 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6175 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4353 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.692 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.3453 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.0835 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1538 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.8089 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.9294 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.8181 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 172.8553 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.4064 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 171.0787 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 44.1878 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -74.2293 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -66.9119 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 166.1973 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 47.7801 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 51.5877 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.3031 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 166.2797 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.1197 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 53.0058 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -64.1296 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -57.7192 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -172.7817 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 66.2557 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 176.6975 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 61.635 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -59.3276 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 61.6798 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -53.3826 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -174.3453 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -71.3664 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 44.509 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 162.5643 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 54.1555 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -65.731 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 173.7549 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.7483 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 57.8619 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -62.6523 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.4191 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 174.6945 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 54.1804 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -102.3415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.846332 -0.475883 2.289107 2 6 0 0.168759 -0.652869 1.936219 3 1 0 0.795028 0.183576 2.243974 4 1 0 0.547272 -1.558217 2.406115 5 6 0 0.163605 -0.808643 0.429782 6 1 0 -0.368794 -1.721672 0.147565 7 6 0 -0.512461 0.344072 -0.327870 8 1 0 -0.321834 0.213387 -1.392217 9 6 0 -0.190859 1.759708 0.113117 10 1 0 -0.444614 1.882679 1.167444 11 1 0 -0.852093 2.426136 -0.442957 12 6 0 1.260025 2.159373 -0.133891 13 1 0 1.536638 2.003070 -1.176903 14 1 0 1.950431 1.579145 0.474511 15 1 0 1.400999 3.213959 0.098894 16 8 0 1.529255 -0.941051 0.058289 17 8 0 1.599162 -1.297908 -1.317405 18 1 0 1.786075 -2.240839 -1.263849 19 8 0 -1.951284 0.198340 -0.141931 20 8 0 -2.437232 -0.812774 -0.800961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089157 0.000000 3 H 1.769459 1.089297 0.000000 4 H 1.768409 1.087994 1.766782 0.000000 5 C 2.141913 1.514478 2.162056 2.148244 0.000000 6 H 2.523140 2.151880 3.062579 2.442733 1.093946 7 C 2.762674 2.565940 2.889580 3.495199 1.536182 8 H 3.781843 3.474127 3.803965 4.280333 2.144732 9 C 3.187859 3.045251 2.827847 4.100160 2.611963 10 H 2.642408 2.719604 2.362749 3.789184 2.856097 11 H 3.985714 4.022795 3.868033 5.094163 3.501015 12 C 4.153581 3.658541 3.126378 4.558523 3.213874 13 H 4.882313 4.314699 3.944990 5.147779 3.517440 14 H 3.916348 3.208244 2.532502 3.942461 2.982663 15 H 4.843806 4.454944 3.761886 5.368965 4.221606 16 O 3.291860 2.336796 2.565364 2.618677 1.421456 17 O 4.434309 3.612229 3.940158 3.877994 2.313626 18 H 4.761107 3.921453 4.377761 3.933096 2.748087 19 O 2.754168 3.088340 3.637993 3.977539 2.411146 20 O 3.491845 3.782712 4.551028 4.443904 2.877343 6 7 8 9 10 6 H 0.000000 7 C 2.124612 0.000000 8 H 2.473375 1.089151 0.000000 9 C 3.486095 1.517209 2.162012 0.000000 10 H 3.746632 2.146598 3.058345 1.091384 0.000000 11 H 4.217417 2.112720 2.465467 1.091134 1.747791 12 C 4.218387 2.544534 2.805803 1.525061 2.162366 13 H 4.388461 2.769826 2.589062 2.169706 3.071777 14 H 4.047357 2.869679 3.242400 2.179067 2.511679 15 H 5.243567 3.475587 3.767625 2.156168 2.514039 16 O 2.054247 2.443208 2.619776 3.202484 3.619370 17 O 2.489691 2.852056 2.445369 3.820940 4.524116 18 H 2.627753 3.583446 3.237743 4.669977 5.281152 19 O 2.504901 1.458089 2.053910 2.366858 2.611803 20 O 2.450354 2.294962 2.424355 3.535448 3.887237 11 12 13 14 15 11 H 0.000000 12 C 2.151216 0.000000 13 H 2.534502 1.090331 0.000000 14 H 3.068107 1.087877 1.754453 0.000000 15 H 2.447589 1.089134 1.764173 1.765100 0.000000 16 O 4.154517 3.118020 3.192743 2.588826 4.157187 17 O 4.543326 3.669948 3.304558 3.407607 4.733087 18 H 5.423509 4.573336 4.252122 4.200141 5.635616 19 O 2.502381 3.762741 4.061258 4.184495 4.515501 20 O 3.623723 4.790444 4.884870 5.157489 5.635276 16 17 18 19 20 16 O 0.000000 17 O 1.422944 0.000000 18 H 1.871752 0.962769 0.000000 19 O 3.667758 4.028171 4.601755 0.000000 20 O 4.060516 4.098115 4.482183 1.301083 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 1 0 -0.788199 -0.221200 2.361459 2 6 0 0.210527 -0.458302 1.997328 3 1 0 0.865849 0.387125 2.203178 4 1 0 0.582709 -1.323639 2.541756 5 6 0 0.153032 -0.758904 0.514096 6 1 0 -0.409464 -1.680543 0.338314 7 6 0 -0.519970 0.332587 -0.331818 8 1 0 -0.366963 0.094538 -1.383565 9 6 0 -0.151193 1.775238 -0.040812 10 1 0 -0.367782 2.006312 1.003608 11 1 0 -0.814255 2.402004 -0.639214 12 6 0 1.299917 2.110588 -0.368883 13 1 0 1.538931 1.846839 -1.399479 14 1 0 1.995840 1.573877 0.272295 15 1 0 1.473019 3.178646 -0.244380 16 8 0 1.502481 -0.962732 0.116630 17 8 0 1.519499 -1.452739 -1.219174 18 1 0 1.685896 -2.390680 -1.079521 19 8 0 -1.955051 0.243661 -0.089623 20 8 0 -2.485612 -0.813254 -0.632074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496039 1.3299003 1.0746210 ********************************************************************** 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 -- -19.37412 -19.32642 -19.32237 -19.32147 -10.35682 Alpha occ. eigenvalues -- -10.35307 -10.29694 -10.29181 -10.27974 -1.30872 Alpha occ. eigenvalues -- -1.25033 -1.03675 -0.99165 -0.88549 -0.85882 Alpha occ. eigenvalues -- -0.78822 -0.73363 -0.68338 -0.64270 -0.62771 Alpha occ. eigenvalues -- -0.61416 -0.58543 -0.56470 -0.55872 -0.54029 Alpha occ. eigenvalues -- -0.51531 -0.49859 -0.48900 -0.46929 -0.46659 Alpha occ. eigenvalues -- -0.45807 -0.43854 -0.42270 -0.40274 -0.38229 Alpha occ. eigenvalues -- -0.36806 -0.35111 Alpha virt. eigenvalues -- 0.02853 0.03329 0.03709 0.04448 0.05275 Alpha virt. eigenvalues -- 0.05470 0.06024 0.06185 0.06948 0.07631 Alpha virt. eigenvalues -- 0.08381 0.09577 0.10034 0.10747 0.11646 Alpha virt. eigenvalues -- 0.11791 0.11840 0.12442 0.12560 0.13044 Alpha virt. eigenvalues -- 0.13395 0.13851 0.14551 0.15187 0.15291 Alpha virt. eigenvalues -- 0.15845 0.16325 0.16938 0.17146 0.17838 Alpha virt. eigenvalues -- 0.18110 0.18926 0.19219 0.19479 0.19767 Alpha virt. eigenvalues -- 0.20849 0.21491 0.22224 0.23267 0.23462 Alpha virt. eigenvalues -- 0.23730 0.24414 0.25085 0.25466 0.25688 Alpha virt. eigenvalues -- 0.26467 0.26964 0.27552 0.27830 0.28411 Alpha virt. eigenvalues -- 0.28576 0.29138 0.29253 0.30207 0.30395 Alpha virt. eigenvalues -- 0.30936 0.31614 0.31919 0.32634 0.33077 Alpha virt. eigenvalues -- 0.33632 0.34087 0.35004 0.35599 0.35894 Alpha virt. eigenvalues -- 0.36641 0.36823 0.37234 0.37684 0.37984 Alpha virt. eigenvalues -- 0.38478 0.38786 0.39804 0.40049 0.40573 Alpha virt. eigenvalues -- 0.40817 0.40943 0.41314 0.41608 0.42274 Alpha virt. eigenvalues -- 0.42496 0.43055 0.44100 0.45101 0.45640 Alpha virt. eigenvalues -- 0.45748 0.45993 0.46988 0.47201 0.48087 Alpha virt. eigenvalues -- 0.48304 0.48558 0.49221 0.49860 0.50787 Alpha virt. eigenvalues -- 0.51191 0.51672 0.52083 0.52891 0.53389 Alpha virt. eigenvalues -- 0.54211 0.54403 0.55450 0.55940 0.56237 Alpha virt. eigenvalues -- 0.56466 0.57034 0.57315 0.58070 0.58779 Alpha virt. eigenvalues -- 0.59390 0.60049 0.60474 0.61308 0.62084 Alpha virt. eigenvalues -- 0.62810 0.63489 0.64130 0.64994 0.65835 Alpha virt. eigenvalues -- 0.66464 0.67088 0.67299 0.68259 0.69187 Alpha virt. eigenvalues -- 0.70166 0.71430 0.71731 0.72849 0.73137 Alpha virt. eigenvalues -- 0.73463 0.74830 0.75540 0.76311 0.77146 Alpha virt. eigenvalues -- 0.77260 0.78223 0.78996 0.79207 0.79929 Alpha virt. eigenvalues -- 0.80387 0.81787 0.81982 0.82310 0.83253 Alpha virt. eigenvalues -- 0.84055 0.84673 0.85191 0.85627 0.86586 Alpha virt. eigenvalues -- 0.86858 0.87446 0.87642 0.88064 0.88617 Alpha virt. eigenvalues -- 0.88712 0.89426 0.90877 0.91598 0.92272 Alpha virt. eigenvalues -- 0.92761 0.93185 0.93916 0.94753 0.95774 Alpha virt. eigenvalues -- 0.96466 0.96811 0.97495 0.98513 0.99350 Alpha virt. eigenvalues -- 0.99655 1.00302 1.01027 1.01641 1.02018 Alpha virt. eigenvalues -- 1.02766 1.03317 1.03696 1.04421 1.04935 Alpha virt. eigenvalues -- 1.05711 1.06155 1.06615 1.06929 1.08779 Alpha virt. eigenvalues -- 1.09109 1.09788 1.10416 1.11070 1.12137 Alpha virt. eigenvalues -- 1.13032 1.14131 1.14607 1.15179 1.16286 Alpha virt. eigenvalues -- 1.16551 1.17199 1.17801 1.18349 1.18909 Alpha virt. eigenvalues -- 1.19703 1.19908 1.20316 1.21295 1.22043 Alpha virt. eigenvalues -- 1.23756 1.24132 1.24617 1.24872 1.25559 Alpha virt. eigenvalues -- 1.26535 1.27726 1.28484 1.29094 1.30293 Alpha virt. eigenvalues -- 1.30907 1.32498 1.33113 1.35513 1.35847 Alpha virt. eigenvalues -- 1.36841 1.37614 1.38723 1.39148 1.39858 Alpha virt. eigenvalues -- 1.40267 1.41849 1.42650 1.43241 1.43799 Alpha virt. eigenvalues -- 1.44437 1.45848 1.46201 1.46660 1.47449 Alpha virt. eigenvalues -- 1.48280 1.48842 1.49701 1.50236 1.51104 Alpha virt. eigenvalues -- 1.52254 1.52790 1.53370 1.54058 1.54764 Alpha virt. eigenvalues -- 1.55232 1.56148 1.56713 1.57465 1.57899 Alpha virt. eigenvalues -- 1.59382 1.60207 1.61072 1.61603 1.62296 Alpha virt. eigenvalues -- 1.62944 1.63663 1.64596 1.64988 1.65857 Alpha virt. eigenvalues -- 1.67121 1.68239 1.68705 1.69806 1.70188 Alpha virt. eigenvalues -- 1.71073 1.71955 1.72732 1.73703 1.74222 Alpha virt. eigenvalues -- 1.74978 1.76013 1.76425 1.77743 1.78462 Alpha virt. eigenvalues -- 1.78775 1.79651 1.79773 1.81681 1.82173 Alpha virt. eigenvalues -- 1.82762 1.83782 1.84844 1.85024 1.86525 Alpha virt. eigenvalues -- 1.87872 1.88269 1.89203 1.90801 1.91591 Alpha virt. eigenvalues -- 1.91967 1.93351 1.94540 1.94804 1.97104 Alpha virt. eigenvalues -- 1.97859 1.98124 1.98453 1.99332 2.01245 Alpha virt. eigenvalues -- 2.02152 2.02654 2.04037 2.05744 2.07406 Alpha virt. eigenvalues -- 2.07922 2.08665 2.09737 2.10340 2.11780 Alpha virt. eigenvalues -- 2.12703 2.12859 2.14224 2.14999 2.15541 Alpha virt. eigenvalues -- 2.16761 2.17983 2.18491 2.19926 2.20808 Alpha virt. eigenvalues -- 2.20963 2.22561 2.23515 2.23956 2.24960 Alpha virt. eigenvalues -- 2.26050 2.26983 2.28946 2.29554 2.30882 Alpha virt. eigenvalues -- 2.31317 2.31889 2.33412 2.35094 2.36669 Alpha virt. eigenvalues -- 2.37016 2.39187 2.39482 2.40939 2.42389 Alpha virt. eigenvalues -- 2.43474 2.44167 2.44423 2.47351 2.48998 Alpha virt. eigenvalues -- 2.49648 2.51191 2.53071 2.55294 2.57125 Alpha virt. eigenvalues -- 2.57596 2.59048 2.61561 2.63436 2.65579 Alpha virt. eigenvalues -- 2.66010 2.67574 2.70260 2.71896 2.73807 Alpha virt. eigenvalues -- 2.75384 2.76784 2.79438 2.80018 2.81881 Alpha virt. eigenvalues -- 2.83231 2.84393 2.88102 2.88332 2.90526 Alpha virt. eigenvalues -- 2.91779 2.94543 2.97381 3.00067 3.01828 Alpha virt. eigenvalues -- 3.02518 3.06236 3.07363 3.08485 3.11863 Alpha virt. eigenvalues -- 3.14270 3.15816 3.16631 3.19225 3.20490 Alpha virt. eigenvalues -- 3.23288 3.25121 3.25866 3.27082 3.29834 Alpha virt. eigenvalues -- 3.32901 3.34548 3.35035 3.35679 3.36707 Alpha virt. eigenvalues -- 3.37968 3.40386 3.43206 3.43650 3.44827 Alpha virt. eigenvalues -- 3.45380 3.46494 3.47478 3.48655 3.49315 Alpha virt. eigenvalues -- 3.51581 3.51938 3.53007 3.54362 3.55884 Alpha virt. eigenvalues -- 3.57288 3.59959 3.61808 3.62339 3.63386 Alpha virt. eigenvalues -- 3.63664 3.65137 3.67463 3.68318 3.69613 Alpha virt. eigenvalues -- 3.71150 3.71243 3.72110 3.73760 3.75335 Alpha virt. eigenvalues -- 3.76608 3.77195 3.78287 3.79205 3.81443 Alpha virt. eigenvalues -- 3.82782 3.82878 3.84397 3.85744 3.87400 Alpha virt. eigenvalues -- 3.87510 3.89907 3.92375 3.92756 3.93839 Alpha virt. eigenvalues -- 3.95549 3.98081 3.98859 4.00256 4.02181 Alpha virt. eigenvalues -- 4.02329 4.04023 4.05577 4.05903 4.07290 Alpha virt. eigenvalues -- 4.07476 4.09358 4.09663 4.11536 4.12160 Alpha virt. eigenvalues -- 4.13453 4.16676 4.17697 4.19255 4.19997 Alpha virt. eigenvalues -- 4.21542 4.21722 4.22993 4.24567 4.28360 Alpha virt. eigenvalues -- 4.30692 4.32322 4.33106 4.35286 4.35732 Alpha virt. eigenvalues -- 4.36943 4.38885 4.39787 4.40910 4.43066 Alpha virt. eigenvalues -- 4.44672 4.45356 4.49321 4.49605 4.49918 Alpha virt. eigenvalues -- 4.52393 4.54485 4.54950 4.57634 4.58948 Alpha virt. eigenvalues -- 4.59654 4.60961 4.62719 4.63540 4.64828 Alpha virt. eigenvalues -- 4.67154 4.67632 4.69193 4.71100 4.71556 Alpha virt. eigenvalues -- 4.75002 4.76720 4.77640 4.79569 4.81376 Alpha virt. eigenvalues -- 4.83237 4.85670 4.87435 4.87871 4.92268 Alpha virt. eigenvalues -- 4.92743 4.95052 4.97300 4.97613 4.98588 Alpha virt. eigenvalues -- 4.99326 5.02385 5.02809 5.04073 5.04462 Alpha virt. eigenvalues -- 5.05865 5.08745 5.10194 5.10579 5.11442 Alpha virt. eigenvalues -- 5.14027 5.15879 5.16571 5.19098 5.19822 Alpha virt. eigenvalues -- 5.21787 5.22047 5.23969 5.26224 5.29395 Alpha virt. eigenvalues -- 5.29840 5.31413 5.32451 5.32692 5.37805 Alpha virt. eigenvalues -- 5.40062 5.43369 5.45460 5.46849 5.47657 Alpha virt. eigenvalues -- 5.51138 5.52161 5.53484 5.59738 5.62431 Alpha virt. eigenvalues -- 5.63086 5.64316 5.68549 5.70012 5.74871 Alpha virt. eigenvalues -- 5.76416 5.80209 5.81389 5.85819 5.91513 Alpha virt. eigenvalues -- 5.93139 5.95354 5.96686 5.98069 5.99859 Alpha virt. eigenvalues -- 6.00942 6.01876 6.07526 6.08505 6.12707 Alpha virt. eigenvalues -- 6.16108 6.21026 6.24270 6.26673 6.28536 Alpha virt. eigenvalues -- 6.31136 6.32317 6.35071 6.44333 6.45560 Alpha virt. eigenvalues -- 6.47584 6.49646 6.51423 6.53340 6.54666 Alpha virt. eigenvalues -- 6.57628 6.60307 6.62381 6.64924 6.66795 Alpha virt. eigenvalues -- 6.67170 6.70477 6.71934 6.73833 6.77873 Alpha virt. eigenvalues -- 6.78904 6.80561 6.81640 6.90117 6.92930 Alpha virt. eigenvalues -- 6.93467 6.97164 6.98225 7.00594 7.03574 Alpha virt. eigenvalues -- 7.05022 7.09225 7.12984 7.17828 7.19198 Alpha virt. eigenvalues -- 7.22077 7.25840 7.28797 7.31181 7.33590 Alpha virt. eigenvalues -- 7.39161 7.46321 7.48227 7.64088 7.73157 Alpha virt. eigenvalues -- 7.80935 7.85309 7.96309 8.23658 8.34091 Alpha virt. eigenvalues -- 8.37673 13.54445 15.14557 15.41750 15.60053 Alpha virt. eigenvalues -- 17.36505 17.74853 17.86137 18.45694 18.96438 Beta occ. eigenvalues -- -19.36525 -19.32632 -19.32147 -19.30561 -10.35652 Beta occ. eigenvalues -- -10.35341 -10.29692 -10.29181 -10.27975 -1.28051 Beta occ. eigenvalues -- -1.25012 -1.03568 -0.96634 -0.87366 -0.85809 Beta occ. eigenvalues -- -0.78125 -0.73196 -0.68127 -0.63494 -0.61795 Beta occ. eigenvalues -- -0.60545 -0.57180 -0.55966 -0.53992 -0.51804 Beta occ. eigenvalues -- -0.50446 -0.49502 -0.48843 -0.46797 -0.46065 Beta occ. eigenvalues -- -0.44901 -0.43803 -0.42103 -0.39597 -0.37037 Beta occ. eigenvalues -- -0.34660 Beta virt. eigenvalues -- -0.03290 0.02867 0.03331 0.03732 0.04465 Beta virt. eigenvalues -- 0.05289 0.05545 0.06038 0.06253 0.06954 Beta virt. eigenvalues -- 0.07654 0.08440 0.09605 0.10065 0.10771 Beta virt. eigenvalues -- 0.11644 0.11849 0.11905 0.12451 0.12576 Beta virt. eigenvalues -- 0.13137 0.13490 0.13942 0.14590 0.15247 Beta virt. eigenvalues -- 0.15322 0.15892 0.16604 0.16981 0.17182 Beta virt. eigenvalues -- 0.17850 0.18176 0.18979 0.19247 0.19577 Beta virt. eigenvalues -- 0.19871 0.21269 0.21603 0.22455 0.23338 Beta virt. eigenvalues -- 0.23574 0.23955 0.24504 0.25126 0.25517 Beta virt. eigenvalues -- 0.25860 0.26664 0.27144 0.27767 0.27918 Beta virt. eigenvalues -- 0.28537 0.28752 0.29160 0.29341 0.30378 Beta virt. eigenvalues -- 0.30604 0.31000 0.31621 0.32062 0.32674 Beta virt. eigenvalues -- 0.33104 0.33646 0.34138 0.35045 0.35608 Beta virt. eigenvalues -- 0.35938 0.36662 0.36898 0.37278 0.37697 Beta virt. eigenvalues -- 0.38031 0.38485 0.38840 0.39863 0.40120 Beta virt. eigenvalues -- 0.40631 0.40824 0.40935 0.41341 0.41685 Beta virt. eigenvalues -- 0.42312 0.42516 0.43090 0.44139 0.45154 Beta virt. eigenvalues -- 0.45677 0.45808 0.45995 0.46999 0.47217 Beta virt. eigenvalues -- 0.48136 0.48324 0.48559 0.49249 0.49891 Beta virt. eigenvalues -- 0.50870 0.51197 0.51703 0.52115 0.52922 Beta virt. eigenvalues -- 0.53413 0.54248 0.54474 0.55472 0.55970 Beta virt. eigenvalues -- 0.56283 0.56495 0.57050 0.57324 0.58099 Beta virt. eigenvalues -- 0.58810 0.59410 0.60077 0.60501 0.61361 Beta virt. eigenvalues -- 0.62117 0.62947 0.63524 0.64194 0.65046 Beta virt. eigenvalues -- 0.65855 0.66523 0.67144 0.67435 0.68310 Beta virt. eigenvalues -- 0.69295 0.70314 0.71540 0.71797 0.72885 Beta virt. eigenvalues -- 0.73211 0.73514 0.74893 0.75562 0.76362 Beta virt. eigenvalues -- 0.77174 0.77425 0.78277 0.79103 0.79376 Beta virt. eigenvalues -- 0.80001 0.80554 0.81908 0.82244 0.82561 Beta virt. eigenvalues -- 0.83306 0.84113 0.84817 0.85272 0.85674 Beta virt. eigenvalues -- 0.86617 0.86993 0.87467 0.87676 0.88185 Beta virt. eigenvalues -- 0.88649 0.88773 0.89448 0.90992 0.91670 Beta virt. eigenvalues -- 0.92334 0.92891 0.93263 0.94040 0.94795 Beta virt. eigenvalues -- 0.95828 0.96542 0.96878 0.97567 0.98580 Beta virt. eigenvalues -- 0.99405 0.99712 1.00368 1.01130 1.01740 Beta virt. eigenvalues -- 1.02184 1.02801 1.03376 1.03826 1.04512 Beta virt. eigenvalues -- 1.04974 1.05797 1.06210 1.06662 1.06988 Beta virt. eigenvalues -- 1.08877 1.09217 1.09821 1.10490 1.11137 Beta virt. eigenvalues -- 1.12165 1.13155 1.14176 1.14674 1.15219 Beta virt. eigenvalues -- 1.16350 1.16566 1.17276 1.17816 1.18351 Beta virt. eigenvalues -- 1.18916 1.19759 1.19963 1.20493 1.21335 Beta virt. eigenvalues -- 1.22123 1.23846 1.24195 1.24675 1.24996 Beta virt. eigenvalues -- 1.25614 1.26575 1.27776 1.28545 1.29144 Beta virt. eigenvalues -- 1.30381 1.30945 1.32551 1.33200 1.35566 Beta virt. eigenvalues -- 1.35877 1.36871 1.37640 1.38755 1.39238 Beta virt. eigenvalues -- 1.39937 1.40369 1.42027 1.42762 1.43379 Beta virt. eigenvalues -- 1.43829 1.44526 1.45998 1.46348 1.46707 Beta virt. eigenvalues -- 1.47659 1.48386 1.48948 1.49732 1.50318 Beta virt. eigenvalues -- 1.51156 1.52311 1.52927 1.53507 1.54086 Beta virt. eigenvalues -- 1.54798 1.55266 1.56206 1.56852 1.57533 Beta virt. eigenvalues -- 1.57994 1.59461 1.60255 1.61144 1.61642 Beta virt. eigenvalues -- 1.62379 1.63041 1.63728 1.64628 1.65096 Beta virt. eigenvalues -- 1.65963 1.67175 1.68303 1.68763 1.69851 Beta virt. eigenvalues -- 1.70248 1.71124 1.71990 1.72770 1.73880 Beta virt. eigenvalues -- 1.74299 1.75049 1.76059 1.76542 1.77933 Beta virt. eigenvalues -- 1.78511 1.78810 1.79791 1.79849 1.81768 Beta virt. eigenvalues -- 1.82214 1.82798 1.83836 1.84907 1.85118 Beta virt. eigenvalues -- 1.86576 1.87985 1.88432 1.89254 1.90851 Beta virt. eigenvalues -- 1.91639 1.92067 1.93397 1.94712 1.94886 Beta virt. eigenvalues -- 1.97232 1.97950 1.98178 1.98511 1.99466 Beta virt. eigenvalues -- 2.01411 2.02440 2.02820 2.04087 2.06166 Beta virt. eigenvalues -- 2.07502 2.08059 2.09535 2.10203 2.11344 Beta virt. eigenvalues -- 2.12040 2.12880 2.12989 2.14410 2.15431 Beta virt. eigenvalues -- 2.15785 2.17044 2.18236 2.18553 2.20111 Beta virt. eigenvalues -- 2.21333 2.21714 2.22823 2.23587 2.24237 Beta virt. eigenvalues -- 2.25186 2.26563 2.27183 2.29075 2.29784 Beta virt. eigenvalues -- 2.30943 2.31624 2.32180 2.33683 2.35492 Beta virt. eigenvalues -- 2.37063 2.37257 2.39380 2.39671 2.41136 Beta virt. eigenvalues -- 2.42837 2.43616 2.44468 2.44638 2.47488 Beta virt. eigenvalues -- 2.49161 2.50049 2.51442 2.53373 2.55499 Beta virt. eigenvalues -- 2.57302 2.57736 2.59278 2.61787 2.63625 Beta virt. eigenvalues -- 2.65831 2.66223 2.67805 2.70530 2.72200 Beta virt. eigenvalues -- 2.74144 2.75563 2.76916 2.79836 2.80099 Beta virt. eigenvalues -- 2.82000 2.83457 2.84703 2.88294 2.88657 Beta virt. eigenvalues -- 2.90715 2.91986 2.94958 2.97678 3.00148 Beta virt. eigenvalues -- 3.01957 3.02900 3.06610 3.07811 3.08600 Beta virt. eigenvalues -- 3.11976 3.14516 3.15949 3.16783 3.19371 Beta virt. eigenvalues -- 3.20620 3.23962 3.25197 3.25967 3.27193 Beta virt. eigenvalues -- 3.30008 3.33020 3.34670 3.35197 3.35766 Beta virt. eigenvalues -- 3.36807 3.38506 3.40857 3.43486 3.43791 Beta virt. eigenvalues -- 3.44975 3.45485 3.46671 3.47580 3.48724 Beta virt. eigenvalues -- 3.49447 3.51632 3.52018 3.53048 3.54452 Beta virt. eigenvalues -- 3.55951 3.57324 3.60031 3.61841 3.62491 Beta virt. eigenvalues -- 3.63413 3.63717 3.65172 3.67495 3.68377 Beta virt. eigenvalues -- 3.69651 3.71203 3.71400 3.72181 3.73810 Beta virt. eigenvalues -- 3.75385 3.76742 3.77245 3.78348 3.79253 Beta virt. eigenvalues -- 3.81526 3.82849 3.82927 3.84428 3.85819 Beta virt. eigenvalues -- 3.87444 3.87583 3.89963 3.92402 3.92799 Beta virt. eigenvalues -- 3.93920 3.95657 3.98213 3.98899 4.00293 Beta virt. eigenvalues -- 4.02236 4.02559 4.04069 4.05647 4.06033 Beta virt. eigenvalues -- 4.07317 4.07580 4.09409 4.09720 4.11705 Beta virt. eigenvalues -- 4.12234 4.13522 4.16719 4.17753 4.19428 Beta virt. eigenvalues -- 4.20078 4.21593 4.21916 4.23088 4.24783 Beta virt. eigenvalues -- 4.28524 4.30957 4.32518 4.33232 4.35472 Beta virt. eigenvalues -- 4.35836 4.37112 4.38977 4.39903 4.42551 Beta virt. eigenvalues -- 4.43134 4.44715 4.45449 4.49574 4.49788 Beta virt. eigenvalues -- 4.50171 4.52681 4.54525 4.55158 4.58443 Beta virt. eigenvalues -- 4.59044 4.60065 4.61105 4.62810 4.63648 Beta virt. eigenvalues -- 4.64946 4.67331 4.67782 4.69441 4.71412 Beta virt. eigenvalues -- 4.72104 4.75500 4.76842 4.78037 4.79805 Beta virt. eigenvalues -- 4.81434 4.83583 4.85839 4.87732 4.87977 Beta virt. eigenvalues -- 4.92450 4.93106 4.95250 4.97538 4.97684 Beta virt. eigenvalues -- 4.98746 4.99371 5.02510 5.02921 5.04196 Beta virt. eigenvalues -- 5.04512 5.05954 5.08865 5.10293 5.10644 Beta virt. eigenvalues -- 5.11503 5.14079 5.15933 5.16654 5.19176 Beta virt. eigenvalues -- 5.19870 5.21817 5.22078 5.24034 5.26295 Beta virt. eigenvalues -- 5.29446 5.29877 5.31477 5.32477 5.32755 Beta virt. eigenvalues -- 5.37864 5.40088 5.43406 5.45530 5.46924 Beta virt. eigenvalues -- 5.47687 5.51182 5.52185 5.53516 5.59776 Beta virt. eigenvalues -- 5.62454 5.63225 5.64420 5.68623 5.70218 Beta virt. eigenvalues -- 5.74932 5.76553 5.80532 5.82021 5.85972 Beta virt. eigenvalues -- 5.91938 5.93265 5.96487 5.97073 5.98298 Beta virt. eigenvalues -- 6.00487 6.01613 6.02261 6.07777 6.09008 Beta virt. eigenvalues -- 6.12922 6.16599 6.23791 6.25081 6.28959 Beta virt. eigenvalues -- 6.30567 6.32279 6.33269 6.35879 6.45607 Beta virt. eigenvalues -- 6.46034 6.47967 6.50083 6.52164 6.54702 Beta virt. eigenvalues -- 6.55761 6.57731 6.60856 6.63983 6.65297 Beta virt. eigenvalues -- 6.67671 6.68651 6.71074 6.73362 6.74015 Beta virt. eigenvalues -- 6.79005 6.80793 6.84675 6.85107 6.90219 Beta virt. eigenvalues -- 6.93491 6.94325 6.97296 7.00984 7.02808 Beta virt. eigenvalues -- 7.03924 7.06278 7.09856 7.13427 7.19752 Beta virt. eigenvalues -- 7.20681 7.23985 7.26938 7.29231 7.32561 Beta virt. eigenvalues -- 7.34703 7.40580 7.46831 7.50707 7.64163 Beta virt. eigenvalues -- 7.73185 7.81017 7.86264 7.97499 8.23688 Beta virt. eigenvalues -- 8.34919 8.37862 13.57308 15.15029 15.42571 Beta virt. eigenvalues -- 15.60178 17.36520 17.74849 17.86163 18.45703 Beta virt. eigenvalues -- 18.96437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344640 0.352499 0.008432 -0.022452 0.032431 -0.001015 2 C 0.352499 6.251454 0.321121 0.481060 -0.379485 -0.135953 3 H 0.008432 0.321121 0.477586 -0.048950 -0.014096 -0.006838 4 H -0.022452 0.481060 -0.048950 0.543772 -0.044624 -0.054206 5 C 0.032431 -0.379485 -0.014096 -0.044624 5.956868 0.333116 6 H -0.001015 -0.135953 -0.006838 -0.054206 0.333116 0.725705 7 C -0.013948 0.078828 -0.047884 -0.034764 -0.200349 -0.156947 8 H 0.002514 0.027532 0.004177 -0.004814 -0.081729 -0.042238 9 C -0.004462 -0.099507 -0.021303 0.010589 0.181422 0.024893 10 H -0.006281 -0.011316 -0.028526 0.001276 -0.047062 -0.002842 11 H -0.000221 0.001335 0.001760 0.001283 0.001318 0.001527 12 C -0.000886 0.028301 0.018486 -0.000785 -0.057891 0.005608 13 H -0.000262 0.002043 0.000003 0.000811 -0.002326 -0.000956 14 H 0.000314 0.011855 0.009262 -0.001627 -0.017345 0.005980 15 H 0.000105 -0.002166 -0.001988 -0.000319 0.008189 0.001246 16 O -0.007595 0.039671 0.015114 0.018562 -0.054706 -0.174340 17 O 0.002982 0.018013 0.000630 -0.002505 -0.143286 -0.002570 18 H -0.000292 -0.009267 -0.001259 -0.000124 0.012693 -0.001682 19 O 0.003352 0.018087 0.006459 0.010867 0.048542 0.005853 20 O 0.003863 -0.024695 -0.001216 0.001601 0.074502 -0.005673 7 8 9 10 11 12 1 H -0.013948 0.002514 -0.004462 -0.006281 -0.000221 -0.000886 2 C 0.078828 0.027532 -0.099507 -0.011316 0.001335 0.028301 3 H -0.047884 0.004177 -0.021303 -0.028526 0.001760 0.018486 4 H -0.034764 -0.004814 0.010589 0.001276 0.001283 -0.000785 5 C -0.200349 -0.081729 0.181422 -0.047062 0.001318 -0.057891 6 H -0.156947 -0.042238 0.024893 -0.002842 0.001527 0.005608 7 C 6.031033 0.360908 -0.217227 0.039342 -0.164903 0.010136 8 H 0.360908 0.695086 -0.129464 0.005829 -0.069183 0.014236 9 C -0.217227 -0.129464 5.800664 0.430468 0.470533 -0.065498 10 H 0.039342 0.005829 0.430468 0.660771 -0.096208 -0.053506 11 H -0.164903 -0.069183 0.470533 -0.096208 0.680604 -0.087511 12 C 0.010136 0.014236 -0.065498 -0.053506 -0.087511 5.905582 13 H -0.005436 0.002742 0.024082 0.005783 -0.008499 0.398325 14 H -0.052950 -0.003692 0.039073 -0.013651 0.009364 0.312497 15 H -0.013194 0.000190 -0.045552 -0.014399 -0.010352 0.479535 16 O 0.082851 0.007735 -0.006027 0.006012 0.005414 -0.016905 17 O 0.041899 -0.049945 -0.011258 -0.005145 0.001189 0.016479 18 H 0.021688 0.006723 -0.000666 0.000359 -0.000169 -0.000951 19 O -0.136582 -0.145055 0.022336 0.002947 0.040396 0.014840 20 O -0.139071 0.053072 -0.014400 -0.004441 -0.007189 -0.007159 13 14 15 16 17 18 1 H -0.000262 0.000314 0.000105 -0.007595 0.002982 -0.000292 2 C 0.002043 0.011855 -0.002166 0.039671 0.018013 -0.009267 3 H 0.000003 0.009262 -0.001988 0.015114 0.000630 -0.001259 4 H 0.000811 -0.001627 -0.000319 0.018562 -0.002505 -0.000124 5 C -0.002326 -0.017345 0.008189 -0.054706 -0.143286 0.012693 6 H -0.000956 0.005980 0.001246 -0.174340 -0.002570 -0.001682 7 C -0.005436 -0.052950 -0.013194 0.082851 0.041899 0.021688 8 H 0.002742 -0.003692 0.000190 0.007735 -0.049945 0.006723 9 C 0.024082 0.039073 -0.045552 -0.006027 -0.011258 -0.000666 10 H 0.005783 -0.013651 -0.014399 0.006012 -0.005145 0.000359 11 H -0.008499 0.009364 -0.010352 0.005414 0.001189 -0.000169 12 C 0.398325 0.312497 0.479535 -0.016905 0.016479 -0.000951 13 H 0.367921 0.007216 -0.012794 0.000855 -0.004550 0.000592 14 H 0.007216 0.368638 -0.012956 -0.000866 0.004324 -0.000220 15 H -0.012794 -0.012956 0.432271 -0.002135 0.002504 -0.000264 16 O 0.000855 -0.000866 -0.002135 8.780149 -0.194723 0.013123 17 O -0.004550 0.004324 0.002504 -0.194723 8.441140 0.164057 18 H 0.000592 -0.000220 -0.000264 0.013123 0.164057 0.656052 19 O 0.002218 0.002779 -0.000520 -0.006207 0.013762 -0.001641 20 O -0.001542 0.000057 0.000431 0.008498 -0.008693 -0.001218 19 20 1 H 0.003352 0.003863 2 C 0.018087 -0.024695 3 H 0.006459 -0.001216 4 H 0.010867 0.001601 5 C 0.048542 0.074502 6 H 0.005853 -0.005673 7 C -0.136582 -0.139071 8 H -0.145055 0.053072 9 C 0.022336 -0.014400 10 H 0.002947 -0.004441 11 H 0.040396 -0.007189 12 C 0.014840 -0.007159 13 H 0.002218 -0.001542 14 H 0.002779 0.000057 15 H -0.000520 0.000431 16 O -0.006207 0.008498 17 O 0.013762 -0.008693 18 H -0.001641 -0.001218 19 O 8.662041 -0.292248 20 O -0.292248 8.771689 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001009 -0.000449 0.000084 -0.000408 -0.002906 0.000205 2 C -0.000449 0.002517 0.001451 0.000601 -0.005281 0.003141 3 H 0.000084 0.001451 0.001050 0.000360 -0.006642 0.000015 4 H -0.000408 0.000601 0.000360 0.000998 -0.003019 0.000851 5 C -0.002906 -0.005281 -0.006642 -0.003019 0.033997 -0.011758 6 H 0.000205 0.003141 0.000015 0.000851 -0.011758 0.001784 7 C 0.003450 -0.007840 0.004398 0.001526 0.019918 0.003200 8 H 0.000590 0.004269 0.000783 0.000260 -0.018840 0.003080 9 C -0.000090 -0.001185 -0.001817 -0.000101 0.013511 -0.001894 10 H 0.001016 0.001504 0.001540 -0.000033 0.007620 0.000405 11 H -0.000391 -0.003429 -0.000662 0.000093 0.008471 -0.000638 12 C -0.000029 0.001012 -0.000207 -0.000025 -0.006470 0.000356 13 H -0.000024 -0.000265 -0.000038 0.000016 0.000983 0.000081 14 H 0.000078 0.001245 0.000141 -0.000057 -0.004077 0.000056 15 H 0.000002 0.000376 -0.000037 -0.000006 -0.001767 -0.000001 16 O -0.000041 -0.003115 -0.000523 -0.000139 0.009150 -0.002808 17 O -0.000017 -0.000203 0.000013 0.000116 0.000860 0.000355 18 H 0.000022 0.000171 0.000033 0.000009 -0.000662 0.000443 19 O 0.001084 0.010125 0.000616 -0.000292 -0.027135 0.002899 20 O -0.001167 -0.004889 -0.000490 -0.000373 0.003039 0.000743 7 8 9 10 11 12 1 H 0.003450 0.000590 -0.000090 0.001016 -0.000391 -0.000029 2 C -0.007840 0.004269 -0.001185 0.001504 -0.003429 0.001012 3 H 0.004398 0.000783 -0.001817 0.001540 -0.000662 -0.000207 4 H 0.001526 0.000260 -0.000101 -0.000033 0.000093 -0.000025 5 C 0.019918 -0.018840 0.013511 0.007620 0.008471 -0.006470 6 H 0.003200 0.003080 -0.001894 0.000405 -0.000638 0.000356 7 C 0.001029 0.020114 -0.027393 0.000980 -0.038009 0.002476 8 H 0.020114 0.035175 -0.020657 -0.000046 -0.010373 0.001665 9 C -0.027393 -0.020657 0.029057 -0.005290 0.015831 -0.003965 10 H 0.000980 -0.000046 -0.005290 -0.012231 -0.010239 0.009845 11 H -0.038009 -0.010373 0.015831 -0.010239 0.033235 0.000539 12 C 0.002476 0.001665 -0.003965 0.009845 0.000539 -0.004278 13 H -0.000835 0.000622 -0.000586 -0.000797 0.000475 0.000407 14 H 0.003770 0.000862 -0.001746 0.002394 -0.002089 -0.000256 15 H 0.001641 -0.000039 0.001606 0.002771 -0.001006 -0.002202 16 O -0.003465 -0.003613 0.001414 -0.000506 0.001179 -0.000302 17 O -0.000812 0.000512 -0.000108 0.000128 -0.000146 -0.000235 18 H 0.000130 0.000017 -0.000004 -0.000030 -0.000009 0.000062 19 O -0.017766 -0.012830 0.017205 -0.000574 0.011932 0.001176 20 O 0.014552 0.004438 -0.009162 0.000478 -0.002030 0.000201 13 14 15 16 17 18 1 H -0.000024 0.000078 0.000002 -0.000041 -0.000017 0.000022 2 C -0.000265 0.001245 0.000376 -0.003115 -0.000203 0.000171 3 H -0.000038 0.000141 -0.000037 -0.000523 0.000013 0.000033 4 H 0.000016 -0.000057 -0.000006 -0.000139 0.000116 0.000009 5 C 0.000983 -0.004077 -0.001767 0.009150 0.000860 -0.000662 6 H 0.000081 0.000056 -0.000001 -0.002808 0.000355 0.000443 7 C -0.000835 0.003770 0.001641 -0.003465 -0.000812 0.000130 8 H 0.000622 0.000862 -0.000039 -0.003613 0.000512 0.000017 9 C -0.000586 -0.001746 0.001606 0.001414 -0.000108 -0.000004 10 H -0.000797 0.002394 0.002771 -0.000506 0.000128 -0.000030 11 H 0.000475 -0.002089 -0.001006 0.001179 -0.000146 -0.000009 12 C 0.000407 -0.000256 -0.002202 -0.000302 -0.000235 0.000062 13 H -0.000751 0.000315 0.000775 0.000172 -0.000105 0.000014 14 H 0.000315 0.001008 -0.000480 -0.000601 0.000126 0.000022 15 H 0.000775 -0.000480 -0.001825 -0.000043 0.000001 0.000006 16 O 0.000172 -0.000601 -0.000043 0.007537 -0.000380 -0.000826 17 O -0.000105 0.000126 0.000001 -0.000380 -0.000774 0.000487 18 H 0.000014 0.000022 0.000006 -0.000826 0.000487 0.000163 19 O -0.000134 -0.000197 -0.000071 -0.001619 -0.000018 0.000136 20 O 0.000132 0.000007 0.000021 0.001146 0.000339 -0.000060 19 20 1 H 0.001084 -0.001167 2 C 0.010125 -0.004889 3 H 0.000616 -0.000490 4 H -0.000292 -0.000373 5 C -0.027135 0.003039 6 H 0.002899 0.000743 7 C -0.017766 0.014552 8 H -0.012830 0.004438 9 C 0.017205 -0.009162 10 H -0.000574 0.000478 11 H 0.011932 -0.002030 12 C 0.001176 0.000201 13 H -0.000134 0.000132 14 H -0.000197 0.000007 15 H -0.000071 0.000021 16 O -0.001619 0.001146 17 O -0.000018 0.000339 18 H 0.000136 -0.000060 19 O 0.470078 -0.168466 20 O -0.168466 0.868982 Mulliken charges and spin densities: 1 2 1 H 0.306284 0.000000 2 C -0.969408 -0.000245 3 H 0.309031 0.000068 4 H 0.145348 0.000379 5 C 0.393820 0.008993 6 H 0.481333 0.000515 7 C 0.516570 -0.018935 8 H 0.345378 0.005989 9 C -0.388696 0.004626 10 H 0.130588 -0.001062 11 H 0.229511 0.002735 12 C -0.912933 -0.000231 13 H 0.223774 0.000457 14 H 0.331947 0.000520 15 H 0.192169 -0.000279 16 O -0.514479 0.002615 17 O -0.284306 0.000140 18 H 0.142466 0.000124 19 O -0.272229 0.286150 20 O -0.406167 0.707443 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.208746 0.000202 5 C 0.875153 0.009508 7 C 0.861948 -0.012946 9 C -0.028597 0.006298 12 C -0.165043 0.000467 16 O -0.514479 0.002615 17 O -0.141839 0.000264 19 O -0.272229 0.286150 20 O -0.406167 0.707443 Electronic spatial extent (au): = 1287.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6460 Y= -0.0930 Z= 1.0160 Tot= 1.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5171 YY= -47.3277 ZZ= -53.2434 XY= -3.3287 XZ= -1.0359 YZ= -0.2718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4877 YY= 7.7017 ZZ= 1.7860 XY= -3.3287 XZ= -1.0359 YZ= -0.2718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3507 YYY= -28.4738 ZZZ= -3.6761 XYY= 10.8692 XXY= -2.6290 XXZ= 0.7021 XZZ= -2.2018 YZZ= -4.5630 YYZ= -7.4437 XYZ= 5.2645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.3126 YYYY= -519.5529 ZZZZ= -352.7234 XXXY= -29.0415 XXXZ= -8.7288 YYYX= -45.4207 YYYZ= 26.6522 ZZZX= 1.2231 ZZZY= 5.7916 XXYY= -192.8411 XXZZ= -168.1400 YYZZ= -149.6916 XXYZ= 5.2287 YYXZ= -12.1848 ZZXY= -8.3497 N-N= 5.099530880061D+02 E-N=-2.186808020890D+03 KE= 4.950175016429D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00006 0.27456 0.09797 0.09158 2 C(13) -0.00026 -0.29321 -0.10463 -0.09781 3 H(1) 0.00029 1.31269 0.46840 0.43787 4 H(1) 0.00007 0.31594 0.11273 0.10538 5 C(13) 0.00406 4.56234 1.62795 1.52183 6 H(1) -0.00010 -0.43157 -0.15399 -0.14396 7 C(13) -0.01016 -11.42610 -4.07712 -3.81134 8 H(1) 0.00314 14.02277 5.00367 4.67749 9 C(13) 0.00052 0.58221 0.20775 0.19420 10 H(1) -0.00012 -0.51814 -0.18488 -0.17283 11 H(1) -0.00010 -0.42832 -0.15284 -0.14287 12 C(13) -0.00034 -0.38666 -0.13797 -0.12898 13 H(1) 0.00010 0.42902 0.15308 0.14311 14 H(1) 0.00004 0.20013 0.07141 0.06676 15 H(1) -0.00001 -0.05597 -0.01997 -0.01867 16 O(17) 0.00030 -0.18137 -0.06472 -0.06050 17 O(17) 0.00074 -0.44879 -0.16014 -0.14970 18 H(1) 0.00011 0.47912 0.17096 0.15982 19 O(17) 0.04008 -24.29364 -8.66858 -8.10349 20 O(17) 0.03920 -23.76265 -8.47910 -7.92637 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001689 -0.004534 0.006223 2 Atom 0.002735 -0.003753 0.001017 3 Atom 0.001354 -0.001776 0.000422 4 Atom 0.000646 -0.001641 0.000995 5 Atom -0.002879 0.015473 -0.012594 6 Atom 0.009693 -0.002157 -0.007536 7 Atom 0.016507 -0.004684 -0.011823 8 Atom 0.012787 -0.007411 -0.005376 9 Atom 0.003048 0.000971 -0.004019 10 Atom -0.000004 0.002008 -0.002005 11 Atom -0.001604 0.006586 -0.004982 12 Atom 0.001136 0.000186 -0.001322 13 Atom 0.001719 -0.000450 -0.001268 14 Atom 0.001876 -0.000550 -0.001326 15 Atom 0.000623 0.000415 -0.001038 16 Atom -0.005656 0.012668 -0.007012 17 Atom 0.003960 -0.001405 -0.002555 18 Atom 0.002022 -0.000598 -0.001424 19 Atom -0.701018 -0.174184 0.875202 20 Atom -1.347007 -0.263960 1.610967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000118 0.005620 0.000001 2 Atom -0.000174 0.004694 -0.000565 3 Atom 0.000787 0.002984 0.000828 4 Atom -0.000936 0.002702 -0.000950 5 Atom -0.009096 0.007524 -0.014840 6 Atom -0.008320 0.007975 -0.002467 7 Atom 0.005239 -0.000505 -0.000441 8 Atom 0.005090 -0.010622 -0.001308 9 Atom 0.008418 0.002789 0.002558 10 Atom 0.005148 0.002971 0.003450 11 Atom 0.006207 -0.000668 -0.001518 12 Atom 0.002127 0.000451 0.000218 13 Atom 0.001855 -0.000895 -0.000526 14 Atom 0.001559 0.000434 0.000214 15 Atom 0.001586 0.000078 0.000011 16 Atom -0.012127 0.005575 -0.009137 17 Atom -0.002504 -0.000289 -0.000389 18 Atom -0.001731 -0.000642 0.000445 19 Atom -0.216652 0.333103 -1.084587 20 Atom -0.444322 0.666940 -1.977769 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.497 -0.891 -0.833 0.7237 0.5806 -0.3731 1 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 -0.5138 0.8142 0.2703 Bcc 0.0091 4.877 1.740 1.627 0.4607 -0.0039 0.8876 Baa -0.0039 -0.521 -0.186 -0.174 -0.1647 0.9494 0.2673 2 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 -0.6211 -0.3104 0.7196 Bcc 0.0067 0.895 0.319 0.299 0.7662 -0.0475 0.6408 Baa -0.0022 -1.172 -0.418 -0.391 -0.4972 -0.4848 0.7195 3 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 -0.4469 0.8539 0.2665 Bcc 0.0041 2.202 0.786 0.734 0.7437 0.1891 0.6413 Baa -0.0020 -1.054 -0.376 -0.352 0.3990 0.9142 -0.0705 4 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 -0.6306 0.3295 0.7027 Bcc 0.0039 2.055 0.733 0.686 0.6657 -0.2359 0.7080 Baa -0.0198 -2.654 -0.947 -0.885 -0.2327 0.3257 0.9164 5 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.9017 0.4254 0.0777 Bcc 0.0263 3.529 1.259 1.177 -0.3645 0.8444 -0.3927 Baa -0.0108 -5.742 -2.049 -1.915 -0.4070 -0.1345 0.9035 6 H(1) Bbb -0.0060 -3.207 -1.144 -1.070 0.3325 0.8994 0.2837 Bcc 0.0168 8.948 3.193 2.985 0.8508 -0.4158 0.3213 Baa -0.0119 -1.590 -0.567 -0.530 0.0074 0.0560 0.9984 7 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 -0.2286 0.9721 -0.0528 Bcc 0.0177 2.381 0.850 0.794 0.9735 0.2278 -0.0200 Baa -0.0107 -5.685 -2.029 -1.896 0.4489 -0.3780 0.8097 8 H(1) Bbb -0.0081 -4.295 -1.533 -1.433 -0.0045 0.9052 0.4250 Bcc 0.0187 9.980 3.561 3.329 0.8936 0.1944 -0.4047 Baa -0.0065 -0.869 -0.310 -0.290 -0.6546 0.7547 -0.0427 9 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.2072 -0.1248 0.9703 Bcc 0.0114 1.532 0.547 0.511 0.7270 0.6440 0.2381 Baa -0.0043 -2.282 -0.814 -0.761 0.8117 -0.4931 -0.3129 10 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 0.0203 -0.5116 0.8590 Bcc 0.0083 4.410 1.574 1.471 0.5837 0.7036 0.4053 Baa -0.0052 -2.788 -0.995 -0.930 -0.3262 0.2872 0.9006 11 H(1) Bbb -0.0049 -2.606 -0.930 -0.869 0.8200 -0.3880 0.4208 Bcc 0.0101 5.393 1.925 1.799 0.4703 0.8757 -0.1089 Baa -0.0016 -0.212 -0.076 -0.071 -0.5892 0.6504 0.4794 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.2218 -0.4403 0.8700 Bcc 0.0029 0.389 0.139 0.130 0.7770 0.6189 0.1152 Baa -0.0015 -0.815 -0.291 -0.272 -0.1616 0.6436 0.7481 13 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.5132 -0.5927 0.6207 Bcc 0.0030 1.619 0.578 0.540 0.8429 0.4843 -0.2346 Baa -0.0014 -0.739 -0.264 -0.246 -0.0986 -0.0702 0.9926 14 H(1) Bbb -0.0013 -0.700 -0.250 -0.234 -0.4413 0.8971 0.0196 Bcc 0.0027 1.439 0.513 0.480 0.8919 0.4361 0.1195 Baa -0.0011 -0.588 -0.210 -0.196 -0.5650 0.5861 0.5807 15 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 0.3847 -0.4355 0.8139 Bcc 0.0021 1.126 0.402 0.376 0.7299 0.6832 0.0206 Baa -0.0122 0.885 0.316 0.295 0.8357 0.2227 -0.5020 16 O(17) Bbb -0.0103 0.747 0.266 0.249 0.3450 0.4983 0.7954 Bcc 0.0226 -1.632 -0.582 -0.544 -0.4273 0.8379 -0.3395 Baa -0.0029 0.213 0.076 0.071 0.2471 0.5935 0.7660 17 O(17) Bbb -0.0020 0.145 0.052 0.048 0.2700 0.7170 -0.6427 Bcc 0.0049 -0.358 -0.128 -0.119 0.9306 -0.3656 -0.0169 Baa -0.0016 -0.870 -0.310 -0.290 -0.1152 -0.5501 0.8271 18 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.4604 0.7082 0.5352 Bcc 0.0030 1.610 0.574 0.537 0.8802 -0.4425 -0.1717 Baa -0.8548 61.854 22.071 20.632 0.0743 0.8513 0.5194 19 O(17) Bbb -0.7684 55.604 19.841 18.548 0.9829 0.0255 -0.1824 Bcc 1.6233 -117.458 -41.912 -39.180 0.1685 -0.5241 0.8348 Baa -1.5261 110.427 39.403 36.835 0.4973 0.7777 0.3846 20 O(17) Bbb -1.4834 107.341 38.302 35.805 0.8485 -0.3435 -0.4024 Bcc 3.0095 -217.768 -77.705 -72.640 0.1809 -0.5265 0.8307 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\10-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.846331 6032,-0.4758827674,2.2891071999\C,0.1687588492,-0.6528686777,1.9362185 488\H,0.7950284858,0.1835763377,2.2439741469\H,0.547271806,-1.55821723 96,2.4061152846\C,0.1636054015,-0.8086430047,0.4297822125\H,-0.3687942 444,-1.7216723661,0.1475647273\C,-0.5124607248,0.3440718414,-0.3278701 863\H,-0.3218338699,0.2133865411,-1.3922165042\C,-0.1908592938,1.75970 84073,0.1131167606\H,-0.4446138993,1.8826792668,1.1674441449\H,-0.8520 931634,2.4261355997,-0.4429567268\C,1.2600253103,2.1593734697,-0.13389 05372\H,1.5366378904,2.0030699126,-1.176903142\H,1.9504310121,1.579145 3281,0.4745107654\H,1.4009990963,3.2139585752,0.0988940736\O,1.5292550 218,-0.9410512957,0.0582893951\O,1.5991615586,-1.2979079295,-1.3174052 079\H,1.7860753786,-2.2408388394,-1.2638491754\O,-1.9512837681,0.19833 9973,-0.1419309405\O,-2.4372322437,-0.8127741325,-0.8009608391\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8623652\S2=0.754639\S2-1=0.\S2A=0 .750014\RMSD=7.340e-09\RMSF=5.753e-06\Dipole=0.636101,-0.0601994,0.415 0531\Quadrupole=-6.8608257,5.6044729,1.2563528,-2.689829,-1.2780192,0. 1181742\PG=C01 [X(C5H11O4)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 2 days 7 hours 12 minutes 3.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 10 21:27:02 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-r013.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.8463316032,-0.4758827674,2.2891071999 C,0,0.1687588492,-0.6528686777,1.9362185488 H,0,0.7950284858,0.1835763377,2.2439741469 H,0,0.547271806,-1.5582172396,2.4061152846 C,0,0.1636054015,-0.8086430047,0.4297822125 H,0,-0.3687942444,-1.7216723661,0.1475647273 C,0,-0.5124607248,0.3440718414,-0.3278701863 H,0,-0.3218338699,0.2133865411,-1.3922165042 C,0,-0.1908592938,1.7597084073,0.1131167606 H,0,-0.4446138993,1.8826792668,1.1674441449 H,0,-0.8520931634,2.4261355997,-0.4429567268 C,0,1.2600253103,2.1593734697,-0.1338905372 H,0,1.5366378904,2.0030699126,-1.176903142 H,0,1.9504310121,1.5791453281,0.4745107654 H,0,1.4009990963,3.2139585752,0.0988940736 O,0,1.5292550218,-0.9410512957,0.0582893951 O,0,1.5991615586,-1.2979079295,-1.3174052079 H,0,1.7860753786,-2.2408388394,-1.2638491754 O,0,-1.9512837681,0.198339973,-0.1419309405 O,0,-2.4372322437,-0.8127741325,-0.8009608391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5362 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4215 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5172 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4581 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5251 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0879 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4229 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9628 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3011 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6336 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6343 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.6226 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4774 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2209 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1936 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1277 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.5132 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 105.4425 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5503 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8084 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.3348 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.3553 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.6133 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.2407 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0322 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.579 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.3883 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.672 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.0553 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5221 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4158 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3734 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5074 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0219 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9263 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.0156 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3088 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.085 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.3465 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8583 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6175 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.4353 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -66.692 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 53.3453 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 176.0835 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 173.1538 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -66.8089 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 55.9294 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.8181 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 172.8553 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -64.4064 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 171.0787 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 44.1878 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -74.2293 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -66.9119 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 166.1973 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 47.7801 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 51.5877 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -75.3031 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 166.2797 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 171.1197 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 53.0058 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -64.1296 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -57.7192 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -172.7817 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 66.2557 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 176.6975 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 61.635 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -59.3276 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 61.6798 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -53.3826 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -174.3453 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -71.3664 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 44.509 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 162.5643 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 54.1555 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -65.731 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 173.7549 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 177.7483 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 57.8619 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -62.6523 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -65.4191 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 174.6945 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 54.1804 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -102.3415 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.846332 -0.475883 2.289107 2 6 0 0.168759 -0.652869 1.936219 3 1 0 0.795028 0.183576 2.243974 4 1 0 0.547272 -1.558217 2.406115 5 6 0 0.163605 -0.808643 0.429782 6 1 0 -0.368794 -1.721672 0.147565 7 6 0 -0.512461 0.344072 -0.327870 8 1 0 -0.321834 0.213387 -1.392217 9 6 0 -0.190859 1.759708 0.113117 10 1 0 -0.444614 1.882679 1.167444 11 1 0 -0.852093 2.426136 -0.442957 12 6 0 1.260025 2.159373 -0.133891 13 1 0 1.536638 2.003070 -1.176903 14 1 0 1.950431 1.579145 0.474511 15 1 0 1.400999 3.213959 0.098894 16 8 0 1.529255 -0.941051 0.058289 17 8 0 1.599162 -1.297908 -1.317405 18 1 0 1.786075 -2.240839 -1.263849 19 8 0 -1.951284 0.198340 -0.141931 20 8 0 -2.437232 -0.812774 -0.800961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089157 0.000000 3 H 1.769459 1.089297 0.000000 4 H 1.768409 1.087994 1.766782 0.000000 5 C 2.141913 1.514478 2.162056 2.148244 0.000000 6 H 2.523140 2.151880 3.062579 2.442733 1.093946 7 C 2.762674 2.565940 2.889580 3.495199 1.536182 8 H 3.781843 3.474127 3.803965 4.280333 2.144732 9 C 3.187859 3.045251 2.827847 4.100160 2.611963 10 H 2.642408 2.719604 2.362749 3.789184 2.856097 11 H 3.985714 4.022795 3.868033 5.094163 3.501015 12 C 4.153581 3.658541 3.126378 4.558523 3.213874 13 H 4.882313 4.314699 3.944990 5.147779 3.517440 14 H 3.916348 3.208244 2.532502 3.942461 2.982663 15 H 4.843806 4.454944 3.761886 5.368965 4.221606 16 O 3.291860 2.336796 2.565364 2.618677 1.421456 17 O 4.434309 3.612229 3.940158 3.877994 2.313626 18 H 4.761107 3.921453 4.377761 3.933096 2.748087 19 O 2.754168 3.088340 3.637993 3.977539 2.411146 20 O 3.491845 3.782712 4.551028 4.443904 2.877343 6 7 8 9 10 6 H 0.000000 7 C 2.124612 0.000000 8 H 2.473375 1.089151 0.000000 9 C 3.486095 1.517209 2.162012 0.000000 10 H 3.746632 2.146598 3.058345 1.091384 0.000000 11 H 4.217417 2.112720 2.465467 1.091134 1.747791 12 C 4.218387 2.544534 2.805803 1.525061 2.162366 13 H 4.388461 2.769826 2.589062 2.169706 3.071777 14 H 4.047357 2.869679 3.242400 2.179067 2.511679 15 H 5.243567 3.475587 3.767625 2.156168 2.514039 16 O 2.054247 2.443208 2.619776 3.202484 3.619370 17 O 2.489691 2.852056 2.445369 3.820940 4.524116 18 H 2.627753 3.583446 3.237743 4.669977 5.281152 19 O 2.504901 1.458089 2.053910 2.366858 2.611803 20 O 2.450354 2.294962 2.424355 3.535448 3.887237 11 12 13 14 15 11 H 0.000000 12 C 2.151216 0.000000 13 H 2.534502 1.090331 0.000000 14 H 3.068107 1.087877 1.754453 0.000000 15 H 2.447589 1.089134 1.764173 1.765100 0.000000 16 O 4.154517 3.118020 3.192743 2.588826 4.157187 17 O 4.543326 3.669948 3.304558 3.407607 4.733087 18 H 5.423509 4.573336 4.252122 4.200141 5.635616 19 O 2.502381 3.762741 4.061258 4.184495 4.515501 20 O 3.623723 4.790444 4.884870 5.157489 5.635276 16 17 18 19 20 16 O 0.000000 17 O 1.422944 0.000000 18 H 1.871752 0.962769 0.000000 19 O 3.667758 4.028171 4.601755 0.000000 20 O 4.060516 4.098115 4.482183 1.301083 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 1 0 -0.788199 -0.221200 2.361459 2 6 0 0.210527 -0.458302 1.997328 3 1 0 0.865849 0.387125 2.203178 4 1 0 0.582709 -1.323639 2.541756 5 6 0 0.153032 -0.758904 0.514096 6 1 0 -0.409464 -1.680543 0.338314 7 6 0 -0.519970 0.332587 -0.331818 8 1 0 -0.366963 0.094538 -1.383565 9 6 0 -0.151193 1.775238 -0.040812 10 1 0 -0.367782 2.006312 1.003608 11 1 0 -0.814255 2.402004 -0.639214 12 6 0 1.299917 2.110588 -0.368883 13 1 0 1.538931 1.846839 -1.399479 14 1 0 1.995840 1.573877 0.272295 15 1 0 1.473019 3.178646 -0.244380 16 8 0 1.502481 -0.962732 0.116630 17 8 0 1.519499 -1.452739 -1.219174 18 1 0 1.685896 -2.390680 -1.079521 19 8 0 -1.955051 0.243661 -0.089623 20 8 0 -2.485612 -0.813254 -0.632074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496039 1.3299003 1.0746210 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 509.9660000646 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 = 509.9530880061 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r013.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 = 0.7546 S= 0.5023 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) = -497.862365172 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.78357726D+02 **** Warning!!: The largest beta MO coefficient is 0.78406716D+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= 6.04D+01 1.43D+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= 8.66D+00 6.42D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.65D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-02 1.04D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-04 1.16D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-06 1.18D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-08 9.88D-06. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-10 1.34D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.86D-12 1.13D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.28D-14 1.46D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.95D-15 3.80D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-15 1.81D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 3.40D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.11D-15 4.82D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 7.77D-15 6.51D-09. 1 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-15 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 82.78 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 -- -19.37412 -19.32642 -19.32237 -19.32147 -10.35682 Alpha occ. eigenvalues -- -10.35307 -10.29694 -10.29181 -10.27974 -1.30872 Alpha occ. eigenvalues -- -1.25033 -1.03675 -0.99165 -0.88549 -0.85882 Alpha occ. eigenvalues -- -0.78822 -0.73363 -0.68338 -0.64270 -0.62771 Alpha occ. eigenvalues -- -0.61416 -0.58543 -0.56470 -0.55872 -0.54029 Alpha occ. eigenvalues -- -0.51531 -0.49859 -0.48900 -0.46929 -0.46659 Alpha occ. eigenvalues -- -0.45807 -0.43854 -0.42270 -0.40274 -0.38229 Alpha occ. eigenvalues -- -0.36806 -0.35111 Alpha virt. eigenvalues -- 0.02853 0.03329 0.03709 0.04448 0.05275 Alpha virt. eigenvalues -- 0.05470 0.06024 0.06185 0.06948 0.07631 Alpha virt. eigenvalues -- 0.08381 0.09577 0.10034 0.10747 0.11646 Alpha virt. eigenvalues -- 0.11791 0.11840 0.12442 0.12560 0.13044 Alpha virt. eigenvalues -- 0.13395 0.13851 0.14551 0.15187 0.15291 Alpha virt. eigenvalues -- 0.15845 0.16325 0.16938 0.17146 0.17838 Alpha virt. eigenvalues -- 0.18110 0.18926 0.19219 0.19479 0.19767 Alpha virt. eigenvalues -- 0.20849 0.21491 0.22224 0.23267 0.23462 Alpha virt. eigenvalues -- 0.23730 0.24414 0.25085 0.25466 0.25688 Alpha virt. eigenvalues -- 0.26467 0.26964 0.27552 0.27830 0.28411 Alpha virt. eigenvalues -- 0.28576 0.29138 0.29253 0.30207 0.30395 Alpha virt. eigenvalues -- 0.30936 0.31614 0.31919 0.32634 0.33077 Alpha virt. eigenvalues -- 0.33632 0.34087 0.35004 0.35599 0.35894 Alpha virt. eigenvalues -- 0.36641 0.36823 0.37234 0.37684 0.37984 Alpha virt. eigenvalues -- 0.38478 0.38786 0.39804 0.40049 0.40573 Alpha virt. eigenvalues -- 0.40817 0.40943 0.41314 0.41608 0.42274 Alpha virt. eigenvalues -- 0.42496 0.43055 0.44100 0.45101 0.45640 Alpha virt. eigenvalues -- 0.45748 0.45993 0.46988 0.47201 0.48087 Alpha virt. eigenvalues -- 0.48304 0.48558 0.49221 0.49860 0.50787 Alpha virt. eigenvalues -- 0.51191 0.51672 0.52083 0.52891 0.53389 Alpha virt. eigenvalues -- 0.54211 0.54403 0.55450 0.55940 0.56237 Alpha virt. eigenvalues -- 0.56466 0.57034 0.57315 0.58070 0.58779 Alpha virt. eigenvalues -- 0.59390 0.60049 0.60474 0.61308 0.62084 Alpha virt. eigenvalues -- 0.62810 0.63489 0.64130 0.64994 0.65835 Alpha virt. eigenvalues -- 0.66464 0.67088 0.67299 0.68259 0.69187 Alpha virt. eigenvalues -- 0.70166 0.71430 0.71731 0.72849 0.73137 Alpha virt. eigenvalues -- 0.73463 0.74830 0.75540 0.76311 0.77146 Alpha virt. eigenvalues -- 0.77260 0.78223 0.78996 0.79207 0.79929 Alpha virt. eigenvalues -- 0.80387 0.81787 0.81982 0.82310 0.83253 Alpha virt. eigenvalues -- 0.84055 0.84673 0.85191 0.85627 0.86586 Alpha virt. eigenvalues -- 0.86858 0.87446 0.87642 0.88064 0.88617 Alpha virt. eigenvalues -- 0.88712 0.89426 0.90877 0.91598 0.92272 Alpha virt. eigenvalues -- 0.92761 0.93185 0.93916 0.94753 0.95774 Alpha virt. eigenvalues -- 0.96466 0.96811 0.97495 0.98513 0.99350 Alpha virt. eigenvalues -- 0.99655 1.00302 1.01027 1.01641 1.02018 Alpha virt. eigenvalues -- 1.02766 1.03317 1.03696 1.04421 1.04935 Alpha virt. eigenvalues -- 1.05711 1.06155 1.06615 1.06929 1.08779 Alpha virt. eigenvalues -- 1.09109 1.09788 1.10416 1.11070 1.12137 Alpha virt. eigenvalues -- 1.13032 1.14131 1.14607 1.15179 1.16286 Alpha virt. eigenvalues -- 1.16551 1.17199 1.17801 1.18349 1.18909 Alpha virt. eigenvalues -- 1.19703 1.19908 1.20316 1.21295 1.22043 Alpha virt. eigenvalues -- 1.23756 1.24132 1.24617 1.24872 1.25559 Alpha virt. eigenvalues -- 1.26535 1.27726 1.28484 1.29094 1.30293 Alpha virt. eigenvalues -- 1.30907 1.32498 1.33113 1.35513 1.35847 Alpha virt. eigenvalues -- 1.36841 1.37614 1.38723 1.39148 1.39858 Alpha virt. eigenvalues -- 1.40267 1.41849 1.42650 1.43241 1.43799 Alpha virt. eigenvalues -- 1.44437 1.45848 1.46201 1.46660 1.47449 Alpha virt. eigenvalues -- 1.48280 1.48842 1.49701 1.50236 1.51104 Alpha virt. eigenvalues -- 1.52254 1.52790 1.53370 1.54058 1.54764 Alpha virt. eigenvalues -- 1.55232 1.56148 1.56713 1.57465 1.57899 Alpha virt. eigenvalues -- 1.59382 1.60207 1.61072 1.61603 1.62296 Alpha virt. eigenvalues -- 1.62944 1.63663 1.64596 1.64988 1.65857 Alpha virt. eigenvalues -- 1.67121 1.68239 1.68705 1.69806 1.70188 Alpha virt. eigenvalues -- 1.71073 1.71955 1.72732 1.73703 1.74222 Alpha virt. eigenvalues -- 1.74978 1.76013 1.76425 1.77743 1.78462 Alpha virt. eigenvalues -- 1.78775 1.79651 1.79773 1.81681 1.82172 Alpha virt. eigenvalues -- 1.82762 1.83782 1.84844 1.85024 1.86525 Alpha virt. eigenvalues -- 1.87872 1.88269 1.89203 1.90801 1.91591 Alpha virt. eigenvalues -- 1.91967 1.93351 1.94540 1.94804 1.97104 Alpha virt. eigenvalues -- 1.97859 1.98124 1.98453 1.99332 2.01245 Alpha virt. eigenvalues -- 2.02152 2.02654 2.04037 2.05744 2.07406 Alpha virt. eigenvalues -- 2.07922 2.08665 2.09737 2.10340 2.11780 Alpha virt. eigenvalues -- 2.12703 2.12859 2.14224 2.14999 2.15541 Alpha virt. eigenvalues -- 2.16761 2.17983 2.18491 2.19926 2.20808 Alpha virt. eigenvalues -- 2.20963 2.22561 2.23515 2.23956 2.24960 Alpha virt. eigenvalues -- 2.26050 2.26983 2.28946 2.29554 2.30882 Alpha virt. eigenvalues -- 2.31317 2.31889 2.33412 2.35094 2.36669 Alpha virt. eigenvalues -- 2.37016 2.39187 2.39482 2.40939 2.42389 Alpha virt. eigenvalues -- 2.43474 2.44167 2.44423 2.47351 2.48998 Alpha virt. eigenvalues -- 2.49648 2.51191 2.53071 2.55294 2.57125 Alpha virt. eigenvalues -- 2.57596 2.59048 2.61561 2.63436 2.65579 Alpha virt. eigenvalues -- 2.66010 2.67574 2.70260 2.71896 2.73807 Alpha virt. eigenvalues -- 2.75384 2.76784 2.79438 2.80018 2.81881 Alpha virt. eigenvalues -- 2.83231 2.84393 2.88102 2.88332 2.90526 Alpha virt. eigenvalues -- 2.91779 2.94543 2.97381 3.00067 3.01828 Alpha virt. eigenvalues -- 3.02518 3.06236 3.07363 3.08485 3.11863 Alpha virt. eigenvalues -- 3.14270 3.15816 3.16631 3.19225 3.20490 Alpha virt. eigenvalues -- 3.23288 3.25121 3.25866 3.27082 3.29834 Alpha virt. eigenvalues -- 3.32901 3.34548 3.35035 3.35679 3.36707 Alpha virt. eigenvalues -- 3.37968 3.40386 3.43206 3.43650 3.44827 Alpha virt. eigenvalues -- 3.45380 3.46494 3.47478 3.48655 3.49315 Alpha virt. eigenvalues -- 3.51581 3.51938 3.53007 3.54362 3.55884 Alpha virt. eigenvalues -- 3.57288 3.59959 3.61808 3.62339 3.63386 Alpha virt. eigenvalues -- 3.63664 3.65137 3.67463 3.68318 3.69613 Alpha virt. eigenvalues -- 3.71150 3.71243 3.72110 3.73760 3.75335 Alpha virt. eigenvalues -- 3.76608 3.77195 3.78287 3.79205 3.81443 Alpha virt. eigenvalues -- 3.82782 3.82878 3.84397 3.85744 3.87400 Alpha virt. eigenvalues -- 3.87510 3.89907 3.92375 3.92756 3.93839 Alpha virt. eigenvalues -- 3.95549 3.98081 3.98859 4.00256 4.02181 Alpha virt. eigenvalues -- 4.02329 4.04023 4.05577 4.05903 4.07290 Alpha virt. eigenvalues -- 4.07476 4.09358 4.09663 4.11536 4.12160 Alpha virt. eigenvalues -- 4.13453 4.16676 4.17697 4.19255 4.19997 Alpha virt. eigenvalues -- 4.21542 4.21722 4.22993 4.24567 4.28360 Alpha virt. eigenvalues -- 4.30692 4.32322 4.33106 4.35286 4.35732 Alpha virt. eigenvalues -- 4.36943 4.38885 4.39787 4.40910 4.43066 Alpha virt. eigenvalues -- 4.44672 4.45356 4.49321 4.49605 4.49918 Alpha virt. eigenvalues -- 4.52393 4.54485 4.54950 4.57634 4.58948 Alpha virt. eigenvalues -- 4.59654 4.60961 4.62719 4.63540 4.64828 Alpha virt. eigenvalues -- 4.67154 4.67632 4.69193 4.71100 4.71556 Alpha virt. eigenvalues -- 4.75002 4.76720 4.77640 4.79569 4.81376 Alpha virt. eigenvalues -- 4.83237 4.85670 4.87435 4.87871 4.92268 Alpha virt. eigenvalues -- 4.92743 4.95052 4.97300 4.97613 4.98588 Alpha virt. eigenvalues -- 4.99326 5.02385 5.02809 5.04073 5.04462 Alpha virt. eigenvalues -- 5.05865 5.08745 5.10194 5.10579 5.11442 Alpha virt. eigenvalues -- 5.14027 5.15879 5.16571 5.19098 5.19822 Alpha virt. eigenvalues -- 5.21787 5.22047 5.23969 5.26224 5.29395 Alpha virt. eigenvalues -- 5.29840 5.31413 5.32451 5.32692 5.37805 Alpha virt. eigenvalues -- 5.40062 5.43369 5.45460 5.46849 5.47657 Alpha virt. eigenvalues -- 5.51138 5.52161 5.53484 5.59738 5.62431 Alpha virt. eigenvalues -- 5.63086 5.64316 5.68549 5.70012 5.74871 Alpha virt. eigenvalues -- 5.76416 5.80209 5.81389 5.85819 5.91513 Alpha virt. eigenvalues -- 5.93139 5.95354 5.96686 5.98069 5.99859 Alpha virt. eigenvalues -- 6.00942 6.01876 6.07526 6.08505 6.12707 Alpha virt. eigenvalues -- 6.16108 6.21026 6.24270 6.26673 6.28536 Alpha virt. eigenvalues -- 6.31136 6.32317 6.35071 6.44333 6.45560 Alpha virt. eigenvalues -- 6.47584 6.49646 6.51423 6.53340 6.54666 Alpha virt. eigenvalues -- 6.57628 6.60307 6.62381 6.64924 6.66795 Alpha virt. eigenvalues -- 6.67170 6.70477 6.71934 6.73833 6.77873 Alpha virt. eigenvalues -- 6.78904 6.80561 6.81639 6.90117 6.92930 Alpha virt. eigenvalues -- 6.93466 6.97164 6.98225 7.00594 7.03574 Alpha virt. eigenvalues -- 7.05022 7.09225 7.12984 7.17828 7.19198 Alpha virt. eigenvalues -- 7.22077 7.25840 7.28797 7.31181 7.33590 Alpha virt. eigenvalues -- 7.39161 7.46321 7.48227 7.64088 7.73157 Alpha virt. eigenvalues -- 7.80935 7.85309 7.96309 8.23658 8.34091 Alpha virt. eigenvalues -- 8.37673 13.54445 15.14557 15.41750 15.60053 Alpha virt. eigenvalues -- 17.36505 17.74853 17.86137 18.45694 18.96438 Beta occ. eigenvalues -- -19.36525 -19.32632 -19.32147 -19.30561 -10.35652 Beta occ. eigenvalues -- -10.35341 -10.29692 -10.29181 -10.27975 -1.28051 Beta occ. eigenvalues -- -1.25012 -1.03568 -0.96634 -0.87366 -0.85809 Beta occ. eigenvalues -- -0.78125 -0.73196 -0.68127 -0.63494 -0.61795 Beta occ. eigenvalues -- -0.60545 -0.57180 -0.55966 -0.53992 -0.51804 Beta occ. eigenvalues -- -0.50446 -0.49502 -0.48843 -0.46797 -0.46065 Beta occ. eigenvalues -- -0.44901 -0.43803 -0.42103 -0.39597 -0.37037 Beta occ. eigenvalues -- -0.34660 Beta virt. eigenvalues -- -0.03290 0.02867 0.03331 0.03732 0.04465 Beta virt. eigenvalues -- 0.05289 0.05545 0.06038 0.06253 0.06954 Beta virt. eigenvalues -- 0.07654 0.08440 0.09605 0.10065 0.10771 Beta virt. eigenvalues -- 0.11644 0.11849 0.11905 0.12451 0.12576 Beta virt. eigenvalues -- 0.13137 0.13490 0.13942 0.14590 0.15247 Beta virt. eigenvalues -- 0.15322 0.15892 0.16604 0.16981 0.17182 Beta virt. eigenvalues -- 0.17850 0.18176 0.18979 0.19247 0.19577 Beta virt. eigenvalues -- 0.19871 0.21269 0.21603 0.22455 0.23338 Beta virt. eigenvalues -- 0.23574 0.23955 0.24504 0.25126 0.25517 Beta virt. eigenvalues -- 0.25860 0.26664 0.27144 0.27767 0.27918 Beta virt. eigenvalues -- 0.28537 0.28752 0.29160 0.29341 0.30378 Beta virt. eigenvalues -- 0.30604 0.31000 0.31621 0.32062 0.32674 Beta virt. eigenvalues -- 0.33104 0.33646 0.34138 0.35045 0.35608 Beta virt. eigenvalues -- 0.35938 0.36662 0.36898 0.37278 0.37697 Beta virt. eigenvalues -- 0.38031 0.38485 0.38840 0.39863 0.40120 Beta virt. eigenvalues -- 0.40631 0.40824 0.40935 0.41341 0.41685 Beta virt. eigenvalues -- 0.42312 0.42516 0.43090 0.44139 0.45154 Beta virt. eigenvalues -- 0.45677 0.45808 0.45995 0.46999 0.47217 Beta virt. eigenvalues -- 0.48136 0.48324 0.48559 0.49249 0.49891 Beta virt. eigenvalues -- 0.50870 0.51197 0.51703 0.52115 0.52922 Beta virt. eigenvalues -- 0.53413 0.54248 0.54474 0.55472 0.55970 Beta virt. eigenvalues -- 0.56283 0.56495 0.57050 0.57324 0.58099 Beta virt. eigenvalues -- 0.58810 0.59410 0.60077 0.60501 0.61361 Beta virt. eigenvalues -- 0.62117 0.62947 0.63524 0.64194 0.65046 Beta virt. eigenvalues -- 0.65855 0.66523 0.67144 0.67435 0.68310 Beta virt. eigenvalues -- 0.69295 0.70314 0.71540 0.71797 0.72885 Beta virt. eigenvalues -- 0.73211 0.73514 0.74893 0.75562 0.76362 Beta virt. eigenvalues -- 0.77174 0.77425 0.78277 0.79103 0.79376 Beta virt. eigenvalues -- 0.80001 0.80554 0.81908 0.82244 0.82561 Beta virt. eigenvalues -- 0.83306 0.84113 0.84817 0.85272 0.85674 Beta virt. eigenvalues -- 0.86617 0.86993 0.87467 0.87676 0.88185 Beta virt. eigenvalues -- 0.88649 0.88773 0.89448 0.90992 0.91670 Beta virt. eigenvalues -- 0.92334 0.92891 0.93263 0.94040 0.94795 Beta virt. eigenvalues -- 0.95828 0.96542 0.96878 0.97567 0.98580 Beta virt. eigenvalues -- 0.99405 0.99712 1.00368 1.01130 1.01740 Beta virt. eigenvalues -- 1.02184 1.02801 1.03376 1.03826 1.04512 Beta virt. eigenvalues -- 1.04974 1.05797 1.06210 1.06662 1.06988 Beta virt. eigenvalues -- 1.08877 1.09217 1.09821 1.10490 1.11137 Beta virt. eigenvalues -- 1.12165 1.13155 1.14176 1.14674 1.15219 Beta virt. eigenvalues -- 1.16350 1.16566 1.17276 1.17816 1.18351 Beta virt. eigenvalues -- 1.18916 1.19759 1.19963 1.20493 1.21335 Beta virt. eigenvalues -- 1.22123 1.23846 1.24195 1.24675 1.24996 Beta virt. eigenvalues -- 1.25614 1.26575 1.27776 1.28545 1.29144 Beta virt. eigenvalues -- 1.30381 1.30945 1.32551 1.33200 1.35566 Beta virt. eigenvalues -- 1.35877 1.36871 1.37640 1.38755 1.39238 Beta virt. eigenvalues -- 1.39937 1.40369 1.42027 1.42762 1.43379 Beta virt. eigenvalues -- 1.43829 1.44526 1.45998 1.46348 1.46707 Beta virt. eigenvalues -- 1.47659 1.48386 1.48948 1.49732 1.50318 Beta virt. eigenvalues -- 1.51156 1.52311 1.52927 1.53507 1.54086 Beta virt. eigenvalues -- 1.54798 1.55266 1.56206 1.56852 1.57533 Beta virt. eigenvalues -- 1.57994 1.59461 1.60255 1.61144 1.61642 Beta virt. eigenvalues -- 1.62379 1.63041 1.63728 1.64628 1.65096 Beta virt. eigenvalues -- 1.65963 1.67175 1.68303 1.68763 1.69851 Beta virt. eigenvalues -- 1.70248 1.71124 1.71990 1.72770 1.73880 Beta virt. eigenvalues -- 1.74299 1.75049 1.76059 1.76542 1.77933 Beta virt. eigenvalues -- 1.78511 1.78810 1.79791 1.79849 1.81768 Beta virt. eigenvalues -- 1.82214 1.82798 1.83836 1.84907 1.85118 Beta virt. eigenvalues -- 1.86576 1.87985 1.88432 1.89254 1.90851 Beta virt. eigenvalues -- 1.91639 1.92067 1.93397 1.94712 1.94886 Beta virt. eigenvalues -- 1.97232 1.97950 1.98178 1.98511 1.99466 Beta virt. eigenvalues -- 2.01411 2.02440 2.02820 2.04087 2.06166 Beta virt. eigenvalues -- 2.07502 2.08059 2.09535 2.10203 2.11344 Beta virt. eigenvalues -- 2.12040 2.12880 2.12989 2.14410 2.15431 Beta virt. eigenvalues -- 2.15785 2.17044 2.18236 2.18553 2.20111 Beta virt. eigenvalues -- 2.21333 2.21714 2.22823 2.23587 2.24237 Beta virt. eigenvalues -- 2.25186 2.26563 2.27183 2.29075 2.29784 Beta virt. eigenvalues -- 2.30943 2.31624 2.32180 2.33683 2.35492 Beta virt. eigenvalues -- 2.37063 2.37257 2.39380 2.39671 2.41136 Beta virt. eigenvalues -- 2.42837 2.43616 2.44468 2.44638 2.47488 Beta virt. eigenvalues -- 2.49161 2.50049 2.51442 2.53373 2.55499 Beta virt. eigenvalues -- 2.57302 2.57736 2.59278 2.61787 2.63625 Beta virt. eigenvalues -- 2.65831 2.66223 2.67805 2.70530 2.72200 Beta virt. eigenvalues -- 2.74144 2.75563 2.76916 2.79836 2.80099 Beta virt. eigenvalues -- 2.82000 2.83457 2.84703 2.88294 2.88657 Beta virt. eigenvalues -- 2.90715 2.91986 2.94958 2.97678 3.00148 Beta virt. eigenvalues -- 3.01957 3.02900 3.06610 3.07811 3.08600 Beta virt. eigenvalues -- 3.11976 3.14516 3.15949 3.16783 3.19371 Beta virt. eigenvalues -- 3.20620 3.23962 3.25197 3.25967 3.27193 Beta virt. eigenvalues -- 3.30008 3.33020 3.34670 3.35197 3.35766 Beta virt. eigenvalues -- 3.36807 3.38506 3.40857 3.43486 3.43791 Beta virt. eigenvalues -- 3.44975 3.45485 3.46671 3.47580 3.48724 Beta virt. eigenvalues -- 3.49447 3.51632 3.52018 3.53048 3.54452 Beta virt. eigenvalues -- 3.55951 3.57324 3.60031 3.61841 3.62491 Beta virt. eigenvalues -- 3.63413 3.63717 3.65172 3.67495 3.68377 Beta virt. eigenvalues -- 3.69651 3.71203 3.71400 3.72181 3.73810 Beta virt. eigenvalues -- 3.75385 3.76742 3.77245 3.78348 3.79253 Beta virt. eigenvalues -- 3.81526 3.82849 3.82927 3.84428 3.85819 Beta virt. eigenvalues -- 3.87444 3.87583 3.89963 3.92402 3.92799 Beta virt. eigenvalues -- 3.93920 3.95657 3.98213 3.98899 4.00293 Beta virt. eigenvalues -- 4.02236 4.02559 4.04069 4.05647 4.06033 Beta virt. eigenvalues -- 4.07317 4.07580 4.09409 4.09720 4.11705 Beta virt. eigenvalues -- 4.12234 4.13522 4.16719 4.17753 4.19428 Beta virt. eigenvalues -- 4.20078 4.21593 4.21916 4.23088 4.24783 Beta virt. eigenvalues -- 4.28524 4.30957 4.32518 4.33232 4.35472 Beta virt. eigenvalues -- 4.35836 4.37112 4.38977 4.39903 4.42551 Beta virt. eigenvalues -- 4.43134 4.44715 4.45449 4.49574 4.49788 Beta virt. eigenvalues -- 4.50171 4.52681 4.54525 4.55158 4.58443 Beta virt. eigenvalues -- 4.59044 4.60065 4.61105 4.62810 4.63648 Beta virt. eigenvalues -- 4.64946 4.67331 4.67782 4.69441 4.71412 Beta virt. eigenvalues -- 4.72104 4.75500 4.76842 4.78037 4.79805 Beta virt. eigenvalues -- 4.81434 4.83583 4.85839 4.87732 4.87977 Beta virt. eigenvalues -- 4.92450 4.93106 4.95250 4.97538 4.97684 Beta virt. eigenvalues -- 4.98746 4.99371 5.02510 5.02921 5.04196 Beta virt. eigenvalues -- 5.04512 5.05954 5.08865 5.10293 5.10644 Beta virt. eigenvalues -- 5.11503 5.14079 5.15933 5.16654 5.19176 Beta virt. eigenvalues -- 5.19870 5.21817 5.22078 5.24034 5.26295 Beta virt. eigenvalues -- 5.29446 5.29877 5.31477 5.32477 5.32755 Beta virt. eigenvalues -- 5.37864 5.40088 5.43406 5.45530 5.46924 Beta virt. eigenvalues -- 5.47687 5.51182 5.52185 5.53516 5.59776 Beta virt. eigenvalues -- 5.62454 5.63225 5.64420 5.68623 5.70218 Beta virt. eigenvalues -- 5.74932 5.76553 5.80532 5.82021 5.85972 Beta virt. eigenvalues -- 5.91938 5.93265 5.96487 5.97073 5.98298 Beta virt. eigenvalues -- 6.00487 6.01613 6.02261 6.07777 6.09008 Beta virt. eigenvalues -- 6.12922 6.16599 6.23791 6.25081 6.28959 Beta virt. eigenvalues -- 6.30567 6.32279 6.33269 6.35879 6.45607 Beta virt. eigenvalues -- 6.46034 6.47967 6.50083 6.52164 6.54702 Beta virt. eigenvalues -- 6.55761 6.57731 6.60856 6.63983 6.65297 Beta virt. eigenvalues -- 6.67671 6.68651 6.71074 6.73362 6.74015 Beta virt. eigenvalues -- 6.79005 6.80793 6.84675 6.85107 6.90219 Beta virt. eigenvalues -- 6.93491 6.94325 6.97296 7.00984 7.02808 Beta virt. eigenvalues -- 7.03924 7.06278 7.09856 7.13427 7.19752 Beta virt. eigenvalues -- 7.20681 7.23985 7.26938 7.29231 7.32561 Beta virt. eigenvalues -- 7.34703 7.40580 7.46831 7.50707 7.64163 Beta virt. eigenvalues -- 7.73185 7.81017 7.86264 7.97499 8.23688 Beta virt. eigenvalues -- 8.34919 8.37862 13.57308 15.15029 15.42571 Beta virt. eigenvalues -- 15.60178 17.36520 17.74849 17.86163 18.45703 Beta virt. eigenvalues -- 18.96437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344640 0.352499 0.008432 -0.022452 0.032431 -0.001015 2 C 0.352499 6.251454 0.321121 0.481060 -0.379485 -0.135953 3 H 0.008432 0.321121 0.477586 -0.048950 -0.014096 -0.006838 4 H -0.022452 0.481060 -0.048950 0.543772 -0.044624 -0.054206 5 C 0.032431 -0.379485 -0.014096 -0.044624 5.956868 0.333115 6 H -0.001015 -0.135953 -0.006838 -0.054206 0.333115 0.725705 7 C -0.013948 0.078828 -0.047884 -0.034764 -0.200349 -0.156947 8 H 0.002514 0.027532 0.004177 -0.004814 -0.081729 -0.042238 9 C -0.004462 -0.099507 -0.021303 0.010589 0.181422 0.024893 10 H -0.006281 -0.011316 -0.028526 0.001276 -0.047062 -0.002842 11 H -0.000221 0.001335 0.001760 0.001283 0.001318 0.001527 12 C -0.000886 0.028301 0.018486 -0.000785 -0.057891 0.005608 13 H -0.000262 0.002043 0.000003 0.000811 -0.002326 -0.000956 14 H 0.000314 0.011855 0.009262 -0.001627 -0.017345 0.005980 15 H 0.000105 -0.002166 -0.001988 -0.000319 0.008189 0.001246 16 O -0.007595 0.039671 0.015114 0.018562 -0.054706 -0.174340 17 O 0.002982 0.018013 0.000630 -0.002505 -0.143286 -0.002570 18 H -0.000292 -0.009267 -0.001259 -0.000124 0.012693 -0.001682 19 O 0.003352 0.018087 0.006459 0.010867 0.048542 0.005853 20 O 0.003863 -0.024695 -0.001216 0.001601 0.074502 -0.005673 7 8 9 10 11 12 1 H -0.013948 0.002514 -0.004462 -0.006281 -0.000221 -0.000886 2 C 0.078828 0.027532 -0.099507 -0.011316 0.001335 0.028301 3 H -0.047884 0.004177 -0.021303 -0.028526 0.001760 0.018486 4 H -0.034764 -0.004814 0.010589 0.001276 0.001283 -0.000785 5 C -0.200349 -0.081729 0.181422 -0.047062 0.001318 -0.057891 6 H -0.156947 -0.042238 0.024893 -0.002842 0.001527 0.005608 7 C 6.031032 0.360908 -0.217227 0.039342 -0.164902 0.010136 8 H 0.360908 0.695086 -0.129464 0.005829 -0.069183 0.014236 9 C -0.217227 -0.129464 5.800664 0.430468 0.470533 -0.065498 10 H 0.039342 0.005829 0.430468 0.660771 -0.096208 -0.053506 11 H -0.164902 -0.069183 0.470533 -0.096208 0.680604 -0.087511 12 C 0.010136 0.014236 -0.065498 -0.053506 -0.087511 5.905582 13 H -0.005436 0.002742 0.024082 0.005783 -0.008499 0.398325 14 H -0.052950 -0.003692 0.039073 -0.013651 0.009364 0.312497 15 H -0.013194 0.000190 -0.045552 -0.014399 -0.010352 0.479535 16 O 0.082851 0.007735 -0.006027 0.006012 0.005414 -0.016905 17 O 0.041899 -0.049945 -0.011258 -0.005145 0.001189 0.016479 18 H 0.021688 0.006723 -0.000666 0.000359 -0.000169 -0.000951 19 O -0.136582 -0.145055 0.022336 0.002947 0.040396 0.014840 20 O -0.139071 0.053072 -0.014400 -0.004441 -0.007189 -0.007159 13 14 15 16 17 18 1 H -0.000262 0.000314 0.000105 -0.007595 0.002982 -0.000292 2 C 0.002043 0.011855 -0.002166 0.039671 0.018013 -0.009267 3 H 0.000003 0.009262 -0.001988 0.015114 0.000630 -0.001259 4 H 0.000811 -0.001627 -0.000319 0.018562 -0.002505 -0.000124 5 C -0.002326 -0.017345 0.008189 -0.054706 -0.143286 0.012693 6 H -0.000956 0.005980 0.001246 -0.174340 -0.002570 -0.001682 7 C -0.005436 -0.052950 -0.013194 0.082851 0.041899 0.021688 8 H 0.002742 -0.003692 0.000190 0.007735 -0.049945 0.006723 9 C 0.024082 0.039073 -0.045552 -0.006027 -0.011258 -0.000666 10 H 0.005783 -0.013651 -0.014399 0.006012 -0.005145 0.000359 11 H -0.008499 0.009364 -0.010352 0.005414 0.001189 -0.000169 12 C 0.398325 0.312497 0.479535 -0.016905 0.016479 -0.000951 13 H 0.367921 0.007216 -0.012794 0.000855 -0.004550 0.000592 14 H 0.007216 0.368638 -0.012956 -0.000866 0.004324 -0.000220 15 H -0.012794 -0.012956 0.432271 -0.002135 0.002504 -0.000264 16 O 0.000855 -0.000866 -0.002135 8.780148 -0.194723 0.013123 17 O -0.004550 0.004324 0.002504 -0.194723 8.441141 0.164058 18 H 0.000592 -0.000220 -0.000264 0.013123 0.164058 0.656051 19 O 0.002218 0.002779 -0.000520 -0.006207 0.013762 -0.001641 20 O -0.001542 0.000057 0.000431 0.008498 -0.008693 -0.001218 19 20 1 H 0.003352 0.003863 2 C 0.018087 -0.024695 3 H 0.006459 -0.001216 4 H 0.010867 0.001601 5 C 0.048542 0.074502 6 H 0.005853 -0.005673 7 C -0.136582 -0.139071 8 H -0.145055 0.053072 9 C 0.022336 -0.014400 10 H 0.002947 -0.004441 11 H 0.040396 -0.007189 12 C 0.014840 -0.007159 13 H 0.002218 -0.001542 14 H 0.002779 0.000057 15 H -0.000520 0.000431 16 O -0.006207 0.008498 17 O 0.013762 -0.008693 18 H -0.001641 -0.001218 19 O 8.662040 -0.292248 20 O -0.292248 8.771689 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001009 -0.000448 0.000084 -0.000408 -0.002906 0.000205 2 C -0.000448 0.002517 0.001451 0.000600 -0.005281 0.003141 3 H 0.000084 0.001451 0.001050 0.000360 -0.006642 0.000015 4 H -0.000408 0.000600 0.000360 0.000998 -0.003019 0.000851 5 C -0.002906 -0.005281 -0.006642 -0.003019 0.033997 -0.011758 6 H 0.000205 0.003141 0.000015 0.000851 -0.011758 0.001784 7 C 0.003450 -0.007840 0.004398 0.001526 0.019918 0.003200 8 H 0.000590 0.004269 0.000783 0.000260 -0.018840 0.003080 9 C -0.000090 -0.001185 -0.001817 -0.000101 0.013511 -0.001894 10 H 0.001016 0.001504 0.001540 -0.000033 0.007620 0.000405 11 H -0.000391 -0.003429 -0.000662 0.000093 0.008471 -0.000638 12 C -0.000029 0.001012 -0.000207 -0.000025 -0.006470 0.000356 13 H -0.000024 -0.000265 -0.000038 0.000016 0.000983 0.000081 14 H 0.000078 0.001245 0.000141 -0.000057 -0.004077 0.000056 15 H 0.000002 0.000376 -0.000037 -0.000006 -0.001767 -0.000001 16 O -0.000041 -0.003115 -0.000523 -0.000139 0.009150 -0.002808 17 O -0.000017 -0.000203 0.000013 0.000116 0.000860 0.000355 18 H 0.000022 0.000171 0.000033 0.000009 -0.000662 0.000443 19 O 0.001084 0.010125 0.000616 -0.000292 -0.027135 0.002899 20 O -0.001167 -0.004889 -0.000490 -0.000373 0.003039 0.000743 7 8 9 10 11 12 1 H 0.003450 0.000590 -0.000090 0.001016 -0.000391 -0.000029 2 C -0.007840 0.004269 -0.001185 0.001504 -0.003429 0.001012 3 H 0.004398 0.000783 -0.001817 0.001540 -0.000662 -0.000207 4 H 0.001526 0.000260 -0.000101 -0.000033 0.000093 -0.000025 5 C 0.019918 -0.018840 0.013511 0.007620 0.008471 -0.006470 6 H 0.003200 0.003080 -0.001894 0.000405 -0.000638 0.000356 7 C 0.001029 0.020115 -0.027393 0.000980 -0.038009 0.002476 8 H 0.020115 0.035175 -0.020657 -0.000046 -0.010373 0.001665 9 C -0.027393 -0.020657 0.029057 -0.005290 0.015831 -0.003965 10 H 0.000980 -0.000046 -0.005290 -0.012231 -0.010239 0.009845 11 H -0.038009 -0.010373 0.015831 -0.010239 0.033235 0.000539 12 C 0.002476 0.001665 -0.003965 0.009845 0.000539 -0.004278 13 H -0.000835 0.000622 -0.000586 -0.000797 0.000475 0.000407 14 H 0.003770 0.000862 -0.001746 0.002394 -0.002089 -0.000256 15 H 0.001641 -0.000039 0.001606 0.002771 -0.001006 -0.002202 16 O -0.003465 -0.003613 0.001414 -0.000506 0.001179 -0.000302 17 O -0.000812 0.000512 -0.000108 0.000128 -0.000146 -0.000235 18 H 0.000130 0.000017 -0.000004 -0.000030 -0.000009 0.000062 19 O -0.017766 -0.012830 0.017205 -0.000574 0.011932 0.001176 20 O 0.014552 0.004438 -0.009162 0.000478 -0.002030 0.000200 13 14 15 16 17 18 1 H -0.000024 0.000078 0.000002 -0.000041 -0.000017 0.000022 2 C -0.000265 0.001245 0.000376 -0.003115 -0.000203 0.000171 3 H -0.000038 0.000141 -0.000037 -0.000523 0.000013 0.000033 4 H 0.000016 -0.000057 -0.000006 -0.000139 0.000116 0.000009 5 C 0.000983 -0.004077 -0.001767 0.009150 0.000860 -0.000662 6 H 0.000081 0.000056 -0.000001 -0.002808 0.000355 0.000443 7 C -0.000835 0.003770 0.001641 -0.003465 -0.000812 0.000130 8 H 0.000622 0.000862 -0.000039 -0.003613 0.000512 0.000017 9 C -0.000586 -0.001746 0.001606 0.001414 -0.000108 -0.000004 10 H -0.000797 0.002394 0.002771 -0.000506 0.000128 -0.000030 11 H 0.000475 -0.002089 -0.001006 0.001179 -0.000146 -0.000009 12 C 0.000407 -0.000256 -0.002202 -0.000302 -0.000235 0.000062 13 H -0.000751 0.000315 0.000775 0.000172 -0.000105 0.000014 14 H 0.000315 0.001008 -0.000480 -0.000601 0.000126 0.000022 15 H 0.000775 -0.000480 -0.001825 -0.000043 0.000001 0.000006 16 O 0.000172 -0.000601 -0.000043 0.007537 -0.000380 -0.000826 17 O -0.000105 0.000126 0.000001 -0.000380 -0.000774 0.000487 18 H 0.000014 0.000022 0.000006 -0.000826 0.000487 0.000163 19 O -0.000134 -0.000197 -0.000071 -0.001619 -0.000018 0.000136 20 O 0.000132 0.000007 0.000021 0.001146 0.000339 -0.000060 19 20 1 H 0.001084 -0.001167 2 C 0.010125 -0.004889 3 H 0.000616 -0.000490 4 H -0.000292 -0.000373 5 C -0.027135 0.003039 6 H 0.002899 0.000743 7 C -0.017766 0.014552 8 H -0.012830 0.004438 9 C 0.017205 -0.009162 10 H -0.000574 0.000478 11 H 0.011932 -0.002030 12 C 0.001176 0.000200 13 H -0.000134 0.000132 14 H -0.000197 0.000007 15 H -0.000071 0.000021 16 O -0.001619 0.001146 17 O -0.000018 0.000339 18 H 0.000136 -0.000060 19 O 0.470079 -0.168466 20 O -0.168466 0.868981 Mulliken charges and spin densities: 1 2 1 H 0.306284 0.000000 2 C -0.969408 -0.000245 3 H 0.309031 0.000068 4 H 0.145348 0.000379 5 C 0.393819 0.008993 6 H 0.481333 0.000515 7 C 0.516570 -0.018936 8 H 0.345378 0.005989 9 C -0.388696 0.004626 10 H 0.130588 -0.001062 11 H 0.229511 0.002735 12 C -0.912933 -0.000231 13 H 0.223774 0.000457 14 H 0.331947 0.000520 15 H 0.192169 -0.000279 16 O -0.514477 0.002615 17 O -0.284308 0.000140 18 H 0.142467 0.000124 19 O -0.272229 0.286150 20 O -0.406168 0.707442 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.208746 0.000202 5 C 0.875153 0.009508 7 C 0.861948 -0.012946 9 C -0.028597 0.006298 12 C -0.165043 0.000467 16 O -0.514477 0.002615 17 O -0.141841 0.000264 19 O -0.272229 0.286150 20 O -0.406168 0.707442 APT charges: 1 1 H 0.019792 2 C -0.005915 3 H 0.011723 4 H 0.003885 5 C 0.420171 6 H -0.040688 7 C 0.319842 8 H -0.009613 9 C 0.058050 10 H -0.015868 11 H -0.018981 12 C 0.056587 13 H -0.005772 14 H 0.008009 15 H -0.020999 16 O -0.318859 17 O -0.296441 18 H 0.243751 19 O -0.290181 20 O -0.118494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.029485 5 C 0.379483 7 C 0.310229 9 C 0.023201 12 C 0.037825 16 O -0.318859 17 O -0.052690 19 O -0.290181 20 O -0.118494 Electronic spatial extent (au): = 1287.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6460 Y= -0.0930 Z= 1.0161 Tot= 1.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5170 YY= -47.3277 ZZ= -53.2434 XY= -3.3287 XZ= -1.0359 YZ= -0.2718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4877 YY= 7.7017 ZZ= 1.7860 XY= -3.3287 XZ= -1.0359 YZ= -0.2718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3507 YYY= -28.4738 ZZZ= -3.6761 XYY= 10.8692 XXY= -2.6290 XXZ= 0.7021 XZZ= -2.2018 YZZ= -4.5630 YYZ= -7.4437 XYZ= 5.2645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.3126 YYYY= -519.5529 ZZZZ= -352.7234 XXXY= -29.0416 XXXZ= -8.7288 YYYX= -45.4207 YYYZ= 26.6522 ZZZX= 1.2231 ZZZY= 5.7916 XXYY= -192.8411 XXZZ= -168.1400 YYZZ= -149.6916 XXYZ= 5.2286 YYXZ= -12.1848 ZZXY= -8.3497 N-N= 5.099530880061D+02 E-N=-2.186808025259D+03 KE= 4.950175049312D+02 Exact polarizability: 85.259 4.392 84.035 -0.305 3.309 79.043 Approx polarizability: 87.384 3.600 87.890 0.293 6.046 87.068 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00006 0.27456 0.09797 0.09158 2 C(13) -0.00026 -0.29322 -0.10463 -0.09781 3 H(1) 0.00029 1.31269 0.46840 0.43787 4 H(1) 0.00007 0.31594 0.11273 0.10539 5 C(13) 0.00406 4.56235 1.62796 1.52184 6 H(1) -0.00010 -0.43159 -0.15400 -0.14396 7 C(13) -0.01016 -11.42613 -4.07713 -3.81135 8 H(1) 0.00314 14.02289 5.00372 4.67753 9 C(13) 0.00052 0.58219 0.20774 0.19420 10 H(1) -0.00012 -0.51814 -0.18488 -0.17283 11 H(1) -0.00010 -0.42832 -0.15284 -0.14287 12 C(13) -0.00034 -0.38666 -0.13797 -0.12898 13 H(1) 0.00010 0.42902 0.15308 0.14310 14 H(1) 0.00004 0.20013 0.07141 0.06675 15 H(1) -0.00001 -0.05597 -0.01997 -0.01867 16 O(17) 0.00030 -0.18136 -0.06471 -0.06050 17 O(17) 0.00074 -0.44881 -0.16015 -0.14971 18 H(1) 0.00011 0.47913 0.17097 0.15982 19 O(17) 0.04008 -24.29369 -8.66859 -8.10350 20 O(17) 0.03920 -23.76262 -8.47909 -7.92636 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001689 -0.004534 0.006223 2 Atom 0.002735 -0.003753 0.001017 3 Atom 0.001354 -0.001776 0.000422 4 Atom 0.000646 -0.001641 0.000995 5 Atom -0.002879 0.015473 -0.012594 6 Atom 0.009693 -0.002157 -0.007536 7 Atom 0.016507 -0.004684 -0.011823 8 Atom 0.012787 -0.007411 -0.005376 9 Atom 0.003048 0.000971 -0.004019 10 Atom -0.000004 0.002008 -0.002005 11 Atom -0.001604 0.006586 -0.004982 12 Atom 0.001136 0.000186 -0.001322 13 Atom 0.001719 -0.000450 -0.001268 14 Atom 0.001876 -0.000550 -0.001326 15 Atom 0.000623 0.000415 -0.001038 16 Atom -0.005656 0.012668 -0.007011 17 Atom 0.003960 -0.001405 -0.002555 18 Atom 0.002022 -0.000598 -0.001424 19 Atom -0.701018 -0.174186 0.875204 20 Atom -1.347003 -0.263961 1.610964 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000118 0.005620 0.000001 2 Atom -0.000174 0.004694 -0.000565 3 Atom 0.000787 0.002984 0.000828 4 Atom -0.000936 0.002702 -0.000950 5 Atom -0.009096 0.007524 -0.014840 6 Atom -0.008320 0.007975 -0.002467 7 Atom 0.005239 -0.000505 -0.000441 8 Atom 0.005090 -0.010622 -0.001308 9 Atom 0.008418 0.002789 0.002558 10 Atom 0.005148 0.002972 0.003450 11 Atom 0.006207 -0.000668 -0.001518 12 Atom 0.002127 0.000451 0.000218 13 Atom 0.001855 -0.000895 -0.000526 14 Atom 0.001559 0.000434 0.000214 15 Atom 0.001586 0.000078 0.000011 16 Atom -0.012127 0.005575 -0.009138 17 Atom -0.002504 -0.000289 -0.000389 18 Atom -0.001731 -0.000642 0.000445 19 Atom -0.216653 0.333106 -1.084586 20 Atom -0.444327 0.666949 -1.977767 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.497 -0.891 -0.833 0.7237 0.5806 -0.3731 1 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 -0.5138 0.8142 0.2703 Bcc 0.0091 4.877 1.740 1.627 0.4607 -0.0039 0.8876 Baa -0.0039 -0.521 -0.186 -0.174 -0.1647 0.9494 0.2673 2 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 -0.6211 -0.3104 0.7196 Bcc 0.0067 0.895 0.319 0.299 0.7662 -0.0475 0.6408 Baa -0.0022 -1.172 -0.418 -0.391 -0.4972 -0.4848 0.7195 3 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 -0.4469 0.8539 0.2665 Bcc 0.0041 2.202 0.786 0.734 0.7437 0.1891 0.6413 Baa -0.0020 -1.054 -0.376 -0.352 0.3990 0.9142 -0.0705 4 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 -0.6306 0.3294 0.7027 Bcc 0.0039 2.055 0.733 0.686 0.6657 -0.2359 0.7080 Baa -0.0198 -2.654 -0.947 -0.885 -0.2327 0.3257 0.9164 5 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.9017 0.4254 0.0777 Bcc 0.0263 3.529 1.259 1.177 -0.3645 0.8444 -0.3927 Baa -0.0108 -5.742 -2.049 -1.915 -0.4070 -0.1345 0.9035 6 H(1) Bbb -0.0060 -3.207 -1.144 -1.070 0.3325 0.8994 0.2837 Bcc 0.0168 8.948 3.193 2.985 0.8508 -0.4158 0.3213 Baa -0.0119 -1.590 -0.567 -0.530 0.0074 0.0560 0.9984 7 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 -0.2285 0.9721 -0.0528 Bcc 0.0177 2.381 0.850 0.794 0.9735 0.2278 -0.0200 Baa -0.0107 -5.685 -2.029 -1.896 0.4489 -0.3780 0.8097 8 H(1) Bbb -0.0081 -4.295 -1.533 -1.433 -0.0045 0.9052 0.4250 Bcc 0.0187 9.980 3.561 3.329 0.8936 0.1944 -0.4047 Baa -0.0065 -0.869 -0.310 -0.290 -0.6546 0.7547 -0.0427 9 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.2072 -0.1248 0.9703 Bcc 0.0114 1.532 0.547 0.511 0.7270 0.6440 0.2381 Baa -0.0043 -2.282 -0.814 -0.761 0.8117 -0.4931 -0.3129 10 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 0.0203 -0.5116 0.8590 Bcc 0.0083 4.410 1.574 1.471 0.5837 0.7036 0.4053 Baa -0.0052 -2.788 -0.995 -0.930 -0.3262 0.2872 0.9006 11 H(1) Bbb -0.0049 -2.606 -0.930 -0.869 0.8200 -0.3880 0.4208 Bcc 0.0101 5.393 1.925 1.799 0.4703 0.8757 -0.1089 Baa -0.0016 -0.212 -0.076 -0.071 -0.5892 0.6504 0.4794 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.2218 -0.4403 0.8700 Bcc 0.0029 0.389 0.139 0.130 0.7770 0.6189 0.1152 Baa -0.0015 -0.815 -0.291 -0.272 -0.1616 0.6436 0.7481 13 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.5132 -0.5927 0.6207 Bcc 0.0030 1.619 0.578 0.540 0.8429 0.4843 -0.2346 Baa -0.0014 -0.739 -0.264 -0.246 -0.0986 -0.0702 0.9926 14 H(1) Bbb -0.0013 -0.700 -0.250 -0.234 -0.4413 0.8971 0.0196 Bcc 0.0027 1.439 0.513 0.480 0.8919 0.4361 0.1195 Baa -0.0011 -0.588 -0.210 -0.196 -0.5650 0.5861 0.5807 15 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 0.3847 -0.4355 0.8139 Bcc 0.0021 1.126 0.402 0.376 0.7299 0.6832 0.0206 Baa -0.0122 0.885 0.316 0.295 0.8357 0.2228 -0.5020 16 O(17) Bbb -0.0103 0.747 0.266 0.249 0.3450 0.4982 0.7954 Bcc 0.0226 -1.632 -0.582 -0.544 -0.4273 0.8379 -0.3395 Baa -0.0029 0.213 0.076 0.071 0.2471 0.5934 0.7660 17 O(17) Bbb -0.0020 0.145 0.052 0.048 0.2701 0.7170 -0.6426 Bcc 0.0049 -0.358 -0.128 -0.119 0.9306 -0.3656 -0.0169 Baa -0.0016 -0.870 -0.310 -0.290 -0.1152 -0.5501 0.8271 18 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.4604 0.7082 0.5352 Bcc 0.0030 1.610 0.574 0.537 0.8802 -0.4425 -0.1717 Baa -0.8548 61.854 22.071 20.632 0.0743 0.8513 0.5194 19 O(17) Bbb -0.7684 55.604 19.841 18.548 0.9829 0.0255 -0.1824 Bcc 1.6233 -117.458 -41.912 -39.180 0.1685 -0.5241 0.8348 Baa -1.5261 110.427 39.403 36.835 0.4973 0.7777 0.3846 20 O(17) Bbb -1.4834 107.341 38.302 35.805 0.8485 -0.3435 -0.4024 Bcc 3.0095 -217.768 -77.705 -72.640 0.1809 -0.5265 0.8307 --------------------------------------------------------------------------------- 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 --- -8.7226 -4.0143 -0.0006 -0.0005 0.0004 0.9743 Low frequencies --- 56.9328 90.6144 111.4463 Diagonal vibrational polarizability: 60.3153384 11.2298048 28.2337142 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 -- 56.9314 90.6139 111.4460 Red. masses -- 4.3588 3.1711 3.5911 Frc consts -- 0.0083 0.0153 0.0263 IR Inten -- 2.9282 1.4234 0.5882 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.21 0.08 0.08 0.01 0.09 -0.13 -0.04 -0.11 2 6 0.18 0.16 0.00 0.06 -0.05 0.06 -0.12 -0.10 -0.05 3 1 0.22 0.16 -0.11 0.12 -0.10 0.07 -0.06 -0.18 0.07 4 1 0.20 0.19 0.03 0.01 -0.08 0.04 -0.24 -0.18 -0.08 5 6 0.03 0.06 0.03 0.02 -0.02 0.06 -0.03 0.01 -0.07 6 1 -0.02 0.08 0.14 0.00 -0.01 0.05 -0.04 0.04 -0.17 7 6 0.02 0.03 0.00 0.01 0.01 0.08 0.04 0.08 -0.04 8 1 0.09 0.04 0.01 0.03 0.04 0.08 0.10 0.15 -0.05 9 6 -0.07 0.05 0.04 0.00 0.00 0.12 0.02 0.06 0.09 10 1 -0.21 0.04 0.01 0.22 -0.07 0.18 0.15 -0.08 0.15 11 1 -0.02 0.03 -0.04 -0.17 0.01 0.31 -0.08 0.11 0.25 12 6 -0.04 0.10 0.22 -0.10 0.09 -0.20 -0.04 0.16 -0.06 13 1 0.09 0.14 0.24 -0.37 0.26 -0.31 -0.21 0.43 -0.16 14 1 -0.10 0.09 0.28 0.08 0.00 -0.47 0.07 0.00 -0.30 15 1 -0.08 0.10 0.28 -0.08 0.07 -0.08 -0.03 0.13 0.19 16 8 -0.01 -0.03 -0.09 0.01 -0.03 0.03 -0.02 -0.01 -0.02 17 8 -0.18 -0.23 -0.02 -0.02 -0.06 0.04 0.02 -0.15 0.03 18 1 -0.25 -0.22 0.10 -0.03 -0.06 0.06 0.01 -0.13 0.14 19 8 0.01 -0.03 -0.08 0.01 -0.04 0.06 0.02 0.10 -0.12 20 8 0.09 -0.06 -0.10 0.02 0.10 -0.23 0.10 -0.11 0.20 4 5 6 A A A Frequencies -- 131.3836 196.9764 215.5973 Red. masses -- 4.4841 2.2865 1.6600 Frc consts -- 0.0456 0.0523 0.0455 IR Inten -- 4.3836 7.4102 19.2102 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.19 -0.10 0.07 0.30 -0.08 -0.08 -0.28 0.03 2 6 -0.02 -0.07 -0.08 0.03 0.10 -0.05 -0.03 -0.08 0.02 3 1 -0.11 -0.01 -0.02 0.18 0.01 -0.14 -0.19 0.03 0.06 4 1 0.06 -0.06 -0.11 -0.11 0.09 0.05 0.12 -0.04 -0.03 5 6 0.06 0.00 -0.10 0.00 -0.04 -0.02 0.01 -0.02 0.01 6 1 0.15 -0.05 -0.16 -0.06 -0.02 0.05 -0.03 0.01 -0.02 7 6 -0.04 -0.01 -0.04 0.02 -0.05 -0.06 0.05 0.00 0.00 8 1 -0.15 -0.01 -0.06 -0.02 -0.06 -0.06 0.03 -0.03 0.01 9 6 -0.05 0.00 -0.05 -0.03 -0.03 -0.04 -0.02 0.03 -0.08 10 1 -0.14 0.01 -0.07 -0.10 -0.08 -0.05 -0.10 0.10 -0.11 11 1 -0.03 -0.03 -0.11 -0.04 -0.05 -0.05 -0.03 -0.06 -0.16 12 6 -0.04 0.06 0.07 -0.04 0.08 0.05 -0.03 0.13 -0.02 13 1 0.09 -0.04 0.12 -0.08 0.52 -0.07 0.13 -0.15 0.09 14 1 -0.08 0.18 0.21 -0.03 -0.20 -0.19 -0.03 0.43 0.23 15 1 -0.14 0.08 -0.03 -0.03 0.02 0.50 -0.20 0.20 -0.32 16 8 0.09 0.15 -0.07 0.01 -0.16 0.05 0.01 -0.10 0.03 17 8 0.15 -0.26 0.08 0.12 0.03 -0.01 -0.01 0.01 -0.01 18 1 0.52 -0.15 0.37 -0.25 -0.05 -0.13 -0.51 -0.09 -0.08 19 8 -0.01 0.00 0.15 0.02 0.00 0.02 0.05 0.00 0.03 20 8 -0.16 0.16 -0.01 -0.10 0.06 0.03 0.02 0.03 0.01 7 8 9 A A A Frequencies -- 237.4047 241.0984 249.1135 Red. masses -- 1.1227 1.4645 3.5380 Frc consts -- 0.0373 0.0502 0.1294 IR Inten -- 3.7436 67.9446 6.5883 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.51 -0.13 0.06 0.12 0.03 0.26 -0.16 0.27 2 6 -0.01 0.03 -0.03 0.03 -0.02 0.03 0.21 -0.06 0.04 3 1 0.35 -0.25 -0.04 0.13 -0.08 -0.01 0.18 -0.01 -0.07 4 1 -0.45 -0.10 0.06 -0.07 -0.04 0.06 0.41 -0.05 -0.08 5 6 -0.01 0.00 -0.03 -0.01 -0.05 0.04 -0.03 -0.03 0.04 6 1 -0.02 0.01 -0.03 -0.02 -0.05 0.05 -0.01 -0.05 0.09 7 6 -0.01 0.02 0.00 0.04 -0.05 0.00 -0.03 -0.03 0.02 8 1 -0.02 0.06 -0.01 0.07 -0.08 0.01 0.11 -0.01 0.03 9 6 -0.01 0.01 0.05 0.01 -0.03 -0.03 -0.02 -0.05 0.08 10 1 0.04 -0.02 0.06 -0.03 -0.03 -0.03 0.03 -0.10 0.10 11 1 -0.02 0.03 0.09 -0.02 -0.08 -0.04 -0.06 -0.02 0.15 12 6 -0.01 -0.01 0.00 -0.02 0.09 0.00 -0.05 -0.04 -0.01 13 1 0.04 -0.30 0.08 0.06 0.01 0.04 -0.05 -0.28 0.05 14 1 -0.01 0.21 0.18 0.01 0.23 0.09 -0.01 0.16 0.11 15 1 -0.07 0.04 -0.31 -0.15 0.12 -0.09 -0.11 0.00 -0.27 16 8 0.00 -0.01 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.01 17 8 0.04 -0.01 -0.01 -0.07 0.02 -0.02 0.14 0.00 0.04 18 1 -0.11 -0.03 -0.01 0.86 0.18 -0.08 -0.38 -0.09 0.07 19 8 0.00 -0.01 0.03 0.02 0.04 -0.06 -0.09 0.14 -0.23 20 8 0.01 -0.01 0.00 -0.03 0.02 0.02 -0.12 0.02 0.04 10 11 12 A A A Frequencies -- 290.9701 314.9472 388.1349 Red. masses -- 2.1530 2.3260 3.6346 Frc consts -- 0.1074 0.1359 0.3226 IR Inten -- 8.1510 1.2798 1.1068 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.22 0.00 -0.21 -0.03 -0.18 0.16 -0.02 0.19 2 6 0.00 -0.10 0.08 -0.11 0.15 -0.04 0.07 0.00 -0.06 3 1 0.25 -0.31 0.17 -0.33 0.32 -0.08 0.11 0.02 -0.25 4 1 -0.34 -0.24 0.08 0.03 0.31 0.13 0.25 0.03 -0.14 5 6 0.04 -0.01 0.06 0.04 -0.05 0.00 -0.16 -0.04 -0.04 6 1 0.13 -0.06 0.03 0.11 -0.11 0.06 -0.16 -0.05 0.01 7 6 0.03 -0.09 -0.01 0.05 -0.10 -0.02 -0.08 -0.02 -0.02 8 1 0.05 -0.18 0.02 0.06 -0.04 -0.03 -0.17 -0.04 -0.02 9 6 0.04 -0.07 -0.10 0.08 -0.13 0.14 0.18 -0.03 -0.01 10 1 -0.04 -0.03 -0.12 0.18 -0.28 0.19 0.24 -0.05 0.00 11 1 0.05 -0.12 -0.16 -0.03 -0.08 0.32 0.18 0.04 0.07 12 6 0.04 0.05 0.01 0.01 0.04 0.01 0.19 0.18 -0.01 13 1 0.09 0.26 -0.03 -0.02 -0.06 0.03 0.29 0.26 0.00 14 1 0.05 -0.02 -0.06 0.15 0.25 0.03 0.29 0.34 0.02 15 1 -0.05 0.04 0.22 -0.17 0.08 -0.15 -0.07 0.22 0.02 16 8 0.04 0.16 -0.03 0.05 0.05 -0.04 -0.16 0.05 0.01 17 8 -0.09 0.02 0.02 -0.04 0.00 -0.03 0.05 0.01 0.05 18 1 -0.48 -0.04 0.10 -0.20 -0.02 -0.01 -0.01 0.01 0.10 19 8 0.02 0.00 -0.04 0.04 -0.02 -0.03 -0.10 -0.09 0.08 20 8 -0.05 0.01 0.00 -0.07 0.02 0.02 0.00 -0.09 -0.04 13 14 15 A A A Frequencies -- 457.5127 466.0682 579.4986 Red. masses -- 6.2005 4.3197 4.1181 Frc consts -- 0.7647 0.5528 0.8148 IR Inten -- 11.0589 4.8383 1.9014 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 -0.07 -0.20 0.09 -0.10 0.01 0.11 -0.31 2 6 0.02 -0.03 0.02 -0.10 0.05 0.18 0.02 -0.03 -0.20 3 1 -0.01 -0.08 0.31 -0.19 0.10 0.24 0.00 0.05 -0.46 4 1 -0.07 -0.16 -0.12 -0.24 0.12 0.40 0.03 0.16 0.09 5 6 0.17 0.17 -0.03 0.02 -0.04 0.14 0.10 -0.19 -0.06 6 1 0.12 0.21 -0.09 0.01 -0.04 0.19 0.26 -0.26 -0.20 7 6 0.03 0.13 -0.08 -0.05 0.00 0.21 -0.09 -0.02 0.15 8 1 0.06 0.20 -0.09 0.01 -0.06 0.23 -0.20 0.08 0.11 9 6 0.06 0.18 0.05 0.04 0.07 -0.02 0.01 0.02 0.00 10 1 0.20 0.06 0.10 -0.01 0.34 -0.09 -0.08 0.29 -0.08 11 1 0.08 0.34 0.19 0.10 -0.05 -0.21 0.08 -0.10 -0.21 12 6 0.14 0.06 -0.02 0.08 0.06 -0.02 0.03 0.02 -0.01 13 1 0.11 -0.05 0.01 0.07 0.12 -0.04 0.01 0.07 -0.02 14 1 0.09 0.05 0.03 0.08 0.03 -0.05 0.06 0.02 -0.04 15 1 0.24 0.05 -0.11 0.07 0.06 0.04 0.00 0.02 0.03 16 8 0.18 -0.12 0.09 0.03 -0.05 -0.15 0.17 -0.02 0.08 17 8 -0.10 0.01 0.04 0.16 -0.08 -0.19 -0.11 0.04 0.10 18 1 0.07 0.03 -0.10 0.10 -0.08 -0.14 -0.10 0.02 -0.01 19 8 -0.10 -0.19 -0.07 -0.16 0.03 -0.03 -0.19 0.12 0.00 20 8 -0.33 -0.13 -0.02 -0.02 -0.05 -0.03 0.07 -0.01 -0.02 16 17 18 A A A Frequencies -- 608.1094 784.0364 848.2637 Red. masses -- 2.9081 1.6756 1.6216 Frc consts -- 0.6336 0.6069 0.6875 IR Inten -- 2.3210 3.6177 3.9670 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.11 -0.05 -0.02 -0.09 -0.08 -0.06 -0.08 -0.27 2 6 -0.01 -0.01 -0.08 0.00 0.02 -0.07 0.02 0.00 -0.11 3 1 0.01 0.05 -0.38 0.00 -0.04 0.17 -0.05 0.01 0.08 4 1 0.07 0.13 0.10 -0.06 -0.14 -0.27 -0.07 -0.05 -0.13 5 6 -0.07 -0.14 0.00 0.01 0.15 -0.03 0.03 0.07 0.02 6 1 -0.07 -0.11 -0.11 -0.06 0.19 0.02 -0.07 0.12 0.05 7 6 0.13 0.00 0.13 0.04 0.01 0.09 0.05 -0.01 0.15 8 1 0.36 0.13 0.13 0.09 0.05 0.09 0.12 -0.10 0.18 9 6 -0.02 0.15 0.06 0.04 -0.12 0.05 0.00 -0.02 -0.06 10 1 -0.19 0.46 -0.05 -0.32 0.20 -0.09 0.43 -0.05 0.03 11 1 0.04 -0.09 -0.26 0.27 -0.27 -0.37 -0.30 -0.06 0.23 12 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.01 -0.04 13 1 -0.16 -0.08 -0.03 -0.26 0.07 -0.07 0.43 0.06 0.05 14 1 -0.02 -0.12 -0.09 0.30 0.14 -0.18 -0.32 -0.06 0.24 15 1 0.24 -0.02 -0.07 -0.27 0.02 -0.06 -0.05 -0.04 0.22 16 8 -0.09 0.07 -0.02 -0.02 -0.02 0.01 -0.05 -0.01 -0.01 17 8 0.00 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.02 18 1 -0.05 0.01 0.08 0.03 0.01 0.00 0.02 0.01 0.02 19 8 0.14 -0.10 -0.05 -0.02 0.00 0.00 -0.01 0.00 -0.01 20 8 -0.11 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 905.8358 954.0443 964.9831 Red. masses -- 1.8479 1.6810 5.3001 Frc consts -- 0.8934 0.9015 2.9079 IR Inten -- 5.1152 5.7728 23.2500 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.16 0.59 0.02 -0.06 0.13 -0.02 0.08 -0.13 2 6 -0.11 0.01 0.03 -0.03 0.03 -0.07 0.04 -0.03 0.10 3 1 0.15 -0.08 -0.38 0.07 -0.08 0.04 -0.08 0.11 -0.05 4 1 0.23 0.04 -0.14 0.01 -0.13 -0.36 0.01 0.17 0.45 5 6 -0.12 0.04 -0.01 -0.05 0.04 0.04 0.05 -0.07 -0.06 6 1 -0.02 0.06 -0.32 -0.01 0.00 0.15 -0.12 0.08 -0.26 7 6 0.07 0.05 0.05 0.09 -0.11 0.00 0.42 0.11 -0.12 8 1 0.12 0.09 0.05 0.01 -0.28 0.03 0.19 0.14 -0.15 9 6 0.03 -0.04 -0.02 -0.05 0.02 0.02 0.10 -0.04 -0.04 10 1 0.16 0.04 -0.01 -0.21 -0.18 0.03 -0.03 -0.21 -0.04 11 1 -0.04 -0.09 0.01 -0.22 -0.15 0.04 -0.01 -0.18 -0.06 12 6 -0.04 -0.04 -0.02 0.06 0.10 0.01 -0.12 -0.02 0.03 13 1 0.17 0.07 0.01 -0.15 -0.22 0.04 -0.19 -0.12 0.04 14 1 -0.09 0.03 0.09 -0.10 -0.21 -0.07 -0.19 -0.12 0.02 15 1 -0.20 -0.03 0.13 0.59 0.03 -0.17 0.01 -0.04 -0.02 16 8 0.12 0.01 0.05 0.03 0.01 0.03 -0.09 0.00 -0.09 17 8 -0.01 -0.03 -0.07 0.00 -0.01 -0.04 0.00 0.03 0.08 18 1 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.06 19 8 -0.01 -0.01 0.01 -0.07 0.02 0.02 -0.25 0.04 0.10 20 8 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.04 -0.02 22 23 24 A A A Frequencies -- 1021.6172 1049.1497 1052.8851 Red. masses -- 5.6561 1.9256 1.6252 Frc consts -- 3.4781 1.2488 1.0615 IR Inten -- 3.9790 1.7261 1.1305 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.07 -0.54 -0.01 -0.16 0.14 -0.01 -0.09 0.10 2 6 0.09 -0.06 -0.09 -0.02 0.08 -0.04 0.02 0.07 0.06 3 1 -0.11 0.08 -0.05 0.09 -0.10 0.29 0.04 -0.02 0.35 4 1 -0.10 0.02 0.16 -0.06 -0.20 -0.45 -0.05 -0.09 -0.13 5 6 0.02 -0.03 0.09 -0.04 -0.08 0.04 0.03 -0.07 -0.11 6 1 -0.03 -0.02 0.21 0.04 -0.20 0.40 0.10 -0.15 0.07 7 6 0.05 0.04 -0.06 0.01 -0.04 -0.04 0.01 0.00 -0.02 8 1 0.06 -0.14 -0.01 -0.07 0.04 -0.07 -0.05 0.52 -0.15 9 6 0.09 0.05 -0.04 0.16 0.09 -0.01 -0.04 -0.05 0.07 10 1 0.11 -0.06 -0.01 0.27 0.27 -0.02 -0.04 0.27 0.00 11 1 0.21 0.25 0.03 0.24 0.12 -0.07 -0.18 -0.38 -0.14 12 6 -0.09 -0.04 0.04 -0.14 -0.02 0.03 0.04 0.02 -0.07 13 1 -0.20 0.00 0.01 -0.13 -0.03 0.04 0.33 0.03 0.00 14 1 0.03 0.04 -0.03 -0.20 -0.04 0.07 -0.16 -0.04 0.11 15 1 -0.21 -0.02 -0.02 -0.14 -0.03 0.05 0.10 -0.02 0.13 16 8 -0.06 0.14 0.36 0.04 -0.01 -0.04 -0.04 0.03 0.07 17 8 0.00 -0.11 -0.32 0.00 0.01 0.03 -0.01 -0.01 -0.05 18 1 -0.07 -0.05 0.15 0.00 0.00 -0.04 -0.02 -0.01 0.04 19 8 -0.03 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1111.8188 1150.8816 1198.8473 Red. masses -- 2.2868 2.2696 2.2506 Frc consts -- 1.6655 1.7712 1.9058 IR Inten -- 3.2276 28.4236 3.8193 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.10 0.09 0.05 -0.01 0.39 0.04 0.19 0.09 2 6 0.00 -0.01 0.07 -0.08 0.07 0.04 -0.07 -0.09 -0.02 3 1 -0.02 0.03 -0.03 0.17 -0.12 0.08 0.03 -0.05 -0.47 4 1 0.07 0.09 0.18 0.12 -0.05 -0.28 0.20 0.09 0.08 5 6 0.07 0.07 -0.14 0.17 -0.05 -0.10 0.12 0.12 0.07 6 1 0.13 0.08 -0.39 0.22 -0.07 -0.22 0.20 0.04 0.23 7 6 -0.10 -0.06 0.07 0.07 -0.08 0.07 0.00 -0.11 -0.12 8 1 -0.24 -0.13 0.07 -0.09 -0.24 0.09 -0.03 -0.18 -0.11 9 6 0.17 -0.03 -0.02 -0.07 0.09 -0.06 0.01 0.05 0.14 10 1 0.13 0.06 -0.05 0.10 -0.12 0.03 -0.04 0.43 0.04 11 1 0.07 -0.16 -0.05 0.01 0.36 0.14 0.16 -0.06 -0.14 12 6 -0.11 0.10 0.04 0.04 -0.07 0.04 -0.02 -0.02 -0.08 13 1 -0.26 -0.27 0.10 -0.12 0.14 -0.05 0.30 0.06 -0.01 14 1 -0.33 -0.26 -0.01 0.31 0.16 -0.07 -0.17 0.06 0.15 15 1 0.41 0.02 -0.08 -0.25 0.00 -0.07 -0.04 -0.04 0.19 16 8 -0.05 -0.01 0.04 -0.11 0.00 0.03 -0.07 -0.02 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 18 1 -0.01 0.00 0.03 -0.01 0.01 0.08 0.02 0.01 0.04 19 8 0.05 0.01 -0.03 -0.03 0.01 -0.01 -0.04 0.01 0.01 20 8 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.02 0.02 0.01 28 29 30 A A A Frequencies -- 1214.9322 1270.8831 1288.7686 Red. masses -- 2.2169 7.2968 1.3764 Frc consts -- 1.9280 6.9437 1.3469 IR Inten -- 8.3687 9.0580 5.3867 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 0.19 -0.01 -0.06 0.00 0.01 0.08 -0.05 2 6 -0.10 -0.02 -0.05 0.01 0.03 0.01 0.00 -0.04 0.01 3 1 0.14 -0.14 -0.31 0.01 0.01 0.10 -0.06 0.04 -0.10 4 1 0.17 0.00 -0.20 -0.04 -0.02 -0.02 0.02 0.03 0.10 5 6 0.15 -0.03 0.13 -0.02 -0.02 -0.02 -0.03 0.06 -0.02 6 1 0.15 -0.09 0.42 -0.11 0.07 -0.24 0.00 0.00 0.21 7 6 -0.04 0.15 0.02 0.02 -0.03 -0.02 0.01 -0.08 -0.02 8 1 -0.04 0.51 -0.06 0.01 -0.39 0.07 -0.05 0.26 -0.11 9 6 0.02 -0.10 -0.08 -0.01 0.05 0.08 -0.03 0.03 -0.05 10 1 -0.06 -0.29 -0.05 -0.40 -0.16 0.05 0.49 0.34 -0.02 11 1 -0.07 -0.09 0.03 0.05 0.00 -0.03 -0.43 -0.28 0.07 12 6 0.00 0.04 0.03 0.00 -0.04 -0.07 0.03 -0.03 0.09 13 1 -0.12 -0.11 0.03 0.24 0.09 -0.04 -0.26 0.05 0.00 14 1 -0.01 -0.10 -0.07 -0.08 0.10 0.12 0.26 0.02 -0.12 15 1 0.15 0.02 -0.09 -0.09 -0.04 0.15 -0.07 0.02 -0.17 16 8 -0.06 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.05 -0.01 0.00 0.00 0.01 0.00 -0.02 19 8 0.04 0.03 0.01 0.19 0.38 0.19 0.01 0.04 0.02 20 8 -0.03 -0.04 -0.02 -0.17 -0.36 -0.18 -0.01 -0.03 -0.02 31 32 33 A A A Frequencies -- 1322.9108 1360.3468 1368.0559 Red. masses -- 1.1579 1.2755 1.4380 Frc consts -- 1.1939 1.3907 1.5857 IR Inten -- 7.4171 2.3200 4.0588 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.09 0.16 0.14 2 6 0.00 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.05 -0.01 3 1 0.00 0.00 0.05 0.01 0.00 0.04 -0.12 0.03 0.06 4 1 -0.01 -0.02 -0.03 -0.03 -0.03 -0.05 0.02 0.11 0.23 5 6 0.00 0.01 0.00 -0.02 0.01 0.04 -0.04 0.06 -0.13 6 1 0.26 -0.12 -0.14 0.50 -0.25 -0.19 0.16 -0.20 0.60 7 6 -0.06 -0.02 -0.04 -0.03 0.09 -0.04 0.00 -0.04 0.06 8 1 0.87 0.06 0.07 0.06 -0.33 0.07 0.22 0.17 0.05 9 6 -0.03 -0.04 -0.02 0.07 0.06 0.01 0.05 0.06 -0.02 10 1 0.17 0.12 -0.01 -0.16 -0.06 -0.01 -0.32 -0.40 0.01 11 1 0.14 0.16 0.01 -0.43 -0.45 0.03 0.00 0.07 0.04 12 6 -0.01 0.03 0.01 0.02 -0.04 0.00 0.00 -0.02 -0.02 13 1 0.00 -0.04 0.03 -0.09 0.05 -0.04 0.01 0.05 -0.04 14 1 0.00 -0.04 -0.05 0.02 0.03 0.06 -0.06 0.03 0.08 15 1 0.10 0.02 -0.05 -0.17 -0.01 0.03 -0.08 -0.01 0.04 16 8 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 18 1 0.00 -0.02 -0.08 0.00 -0.04 -0.18 0.01 -0.03 -0.16 19 8 -0.02 0.02 0.04 0.00 -0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1389.8124 1408.2349 1421.3669 Red. masses -- 1.2391 1.2418 1.3148 Frc consts -- 1.4102 1.4509 1.5651 IR Inten -- 5.8407 34.3655 37.3749 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 -0.25 0.06 0.04 0.15 0.21 0.06 0.39 2 6 0.03 0.00 0.04 -0.02 -0.01 -0.03 0.02 -0.02 -0.11 3 1 -0.02 0.08 -0.18 -0.01 -0.05 0.14 -0.19 0.03 0.37 4 1 -0.02 -0.13 -0.16 0.04 0.10 0.11 -0.16 0.16 0.32 5 6 -0.06 0.05 0.05 0.03 -0.03 -0.03 -0.04 0.03 0.04 6 1 0.42 -0.17 -0.23 -0.16 0.05 0.18 0.40 -0.21 -0.07 7 6 0.05 -0.06 0.03 0.01 0.07 -0.01 0.05 0.02 0.00 8 1 -0.29 0.36 -0.10 -0.07 -0.31 0.06 -0.24 -0.02 -0.03 9 6 -0.02 0.00 -0.01 -0.04 -0.05 0.02 -0.05 -0.04 0.01 10 1 -0.02 -0.09 0.00 0.19 0.18 0.01 0.17 0.09 0.02 11 1 0.18 0.22 0.01 0.07 0.01 -0.05 0.17 0.12 -0.06 12 6 -0.01 0.01 -0.01 0.01 0.02 0.00 0.02 0.02 0.00 13 1 0.08 -0.01 0.02 -0.02 -0.06 0.02 -0.03 -0.06 0.01 14 1 0.01 0.00 -0.03 0.00 -0.03 -0.03 -0.05 -0.08 -0.02 15 1 0.04 0.00 0.00 0.03 0.01 0.01 -0.03 0.03 -0.01 16 8 -0.02 0.01 0.00 -0.01 0.05 0.02 -0.01 -0.03 -0.01 17 8 0.01 -0.02 0.02 0.00 -0.03 0.03 0.00 0.01 -0.01 18 1 0.01 -0.10 -0.48 0.02 -0.16 -0.79 -0.01 0.05 0.27 19 8 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1432.2600 1436.5331 1491.8851 Red. masses -- 1.2667 1.4291 1.0471 Frc consts -- 1.5310 1.7375 1.3731 IR Inten -- 1.8323 6.3821 8.3347 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.04 -0.17 0.11 -0.01 0.24 0.11 0.66 -0.13 2 6 0.00 0.00 0.05 0.00 0.00 -0.08 -0.01 -0.04 0.01 3 1 0.03 0.02 -0.13 -0.06 -0.03 0.23 -0.35 0.17 0.29 4 1 0.08 -0.07 -0.13 -0.07 0.11 0.14 0.34 -0.09 -0.32 5 6 -0.01 0.00 -0.03 0.05 -0.01 0.09 0.00 -0.03 0.01 6 1 0.05 -0.06 0.11 -0.28 0.27 -0.37 -0.04 0.01 -0.07 7 6 0.01 0.01 0.00 -0.04 -0.10 -0.01 0.00 0.01 0.00 8 1 0.00 -0.09 0.02 0.10 0.41 -0.11 -0.01 -0.03 0.00 9 6 -0.04 -0.03 0.00 0.05 0.05 -0.01 0.01 -0.01 0.00 10 1 0.08 0.08 0.01 -0.18 -0.11 -0.02 -0.10 0.10 -0.04 11 1 0.09 0.09 -0.01 -0.12 -0.04 0.06 -0.04 0.05 0.11 12 6 0.12 0.05 -0.03 0.05 -0.01 -0.02 0.00 -0.01 0.01 13 1 -0.45 -0.28 -0.07 -0.23 -0.02 -0.07 0.05 0.11 -0.01 14 1 -0.37 -0.28 0.21 -0.18 -0.07 0.17 -0.03 -0.04 0.00 15 1 -0.48 0.10 0.18 -0.23 0.03 0.06 0.01 0.01 -0.12 16 8 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.02 0.09 0.01 -0.06 -0.26 0.00 0.01 0.03 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.3324 1505.6816 1512.4125 Red. masses -- 1.0495 1.0367 1.0586 Frc consts -- 1.3900 1.3847 1.4267 IR Inten -- 3.6171 8.3450 6.3129 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 0.21 0.04 0.11 0.02 0.07 -0.06 0.18 2 6 0.03 0.00 0.01 0.01 -0.01 0.00 0.03 0.00 0.01 3 1 -0.20 0.21 -0.20 -0.11 0.07 0.03 -0.20 0.23 -0.24 4 1 -0.34 -0.18 -0.04 0.00 -0.05 -0.06 -0.35 -0.20 -0.07 5 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 6 1 -0.04 0.02 0.05 0.00 0.00 -0.01 -0.01 0.00 0.05 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.04 0.01 9 6 0.03 -0.02 -0.02 -0.01 0.00 -0.02 0.00 -0.04 0.00 10 1 -0.29 0.29 -0.13 0.07 0.00 -0.01 -0.01 0.10 -0.03 11 1 -0.17 0.15 0.37 -0.04 -0.01 0.00 0.03 0.06 0.07 12 6 -0.01 0.02 0.00 -0.01 0.00 -0.04 0.02 -0.03 0.00 13 1 0.19 -0.28 0.12 -0.27 -0.35 0.00 -0.27 0.43 -0.18 14 1 0.12 -0.17 -0.28 0.23 0.48 0.12 -0.20 0.19 0.40 15 1 -0.19 0.03 0.10 0.25 -0.12 0.62 0.25 -0.03 -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 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 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 -- 1527.0428 3049.4282 3059.6470 Red. masses -- 1.0863 1.0845 1.0371 Frc consts -- 1.4925 5.9417 5.7200 IR Inten -- 6.4696 13.8990 21.7416 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.11 -0.14 -0.01 0.01 0.00 0.01 0.00 0.00 2 6 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.28 -0.26 0.16 -0.05 -0.07 -0.01 -0.01 -0.01 0.00 4 1 0.25 0.21 0.15 0.02 -0.03 0.02 0.00 0.01 0.00 5 6 -0.03 0.01 0.00 -0.04 -0.07 -0.01 0.00 0.00 0.00 6 1 0.07 -0.05 0.02 0.50 0.84 0.16 0.00 0.00 0.00 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.01 -0.01 0.01 -0.01 -0.05 0.00 0.00 0.00 9 6 0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.31 0.40 -0.18 -0.01 0.01 0.06 0.01 -0.01 -0.03 11 1 -0.13 0.24 0.44 -0.03 0.03 -0.03 -0.01 0.02 -0.01 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 13 1 -0.12 0.11 -0.06 0.00 0.00 -0.01 -0.14 0.17 0.64 14 1 -0.04 0.12 0.15 0.00 0.00 0.00 -0.28 0.23 -0.28 15 1 0.13 -0.03 0.00 0.00 0.00 0.00 -0.08 -0.57 -0.07 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 0.01 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 46 47 48 A A A Frequencies -- 3061.6980 3066.4233 3096.2658 Red. masses -- 1.0580 1.0379 1.0999 Frc consts -- 5.8434 5.7500 6.2128 IR Inten -- 13.6953 11.9270 7.0789 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.04 -0.06 0.50 -0.12 -0.18 -0.03 0.01 0.01 2 6 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.00 0.00 3 1 -0.12 -0.16 -0.04 -0.35 -0.46 -0.10 0.00 0.00 0.00 4 1 -0.06 0.14 -0.08 -0.17 0.41 -0.25 0.01 -0.03 0.02 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.08 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 8 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.05 -0.08 -0.36 9 6 0.04 -0.04 -0.02 -0.02 0.02 0.00 -0.02 0.02 -0.08 10 1 -0.12 0.13 0.65 0.03 -0.04 -0.19 -0.12 0.13 0.59 11 1 -0.39 0.37 -0.37 0.15 -0.14 0.14 0.39 -0.38 0.35 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 13 1 0.01 -0.01 -0.04 0.00 0.00 0.00 0.03 -0.03 -0.11 14 1 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.12 0.10 -0.11 15 1 -0.01 -0.07 -0.01 0.00 0.04 0.00 -0.01 -0.07 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3117.2828 3130.2740 3144.7460 Red. masses -- 1.0889 1.1019 1.1023 Frc consts -- 6.2344 6.3613 6.4226 IR Inten -- 6.6393 29.5460 14.4727 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.52 -0.14 -0.19 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.02 3 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.45 0.59 0.14 4 1 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.11 0.21 -0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.02 0.03 0.01 0.00 0.00 0.00 0.04 0.07 0.02 7 6 0.01 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.12 0.20 0.88 -0.02 0.03 0.14 0.00 0.00 0.01 9 6 -0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.04 0.06 0.23 -0.04 0.05 0.21 -0.01 0.01 0.03 11 1 0.13 -0.12 0.11 0.06 -0.06 0.05 0.00 0.00 0.00 12 6 0.01 0.01 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.00 13 1 0.03 -0.04 -0.16 -0.14 0.15 0.63 0.00 0.00 -0.01 14 1 -0.08 0.07 -0.08 0.06 -0.06 0.04 -0.06 0.04 -0.05 15 1 -0.02 -0.11 -0.01 0.10 0.67 0.07 0.01 0.05 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.2681 3150.7196 3825.2830 Red. masses -- 1.1018 1.1030 1.0686 Frc consts -- 6.4303 6.4511 9.2125 IR Inten -- 22.6278 11.2926 41.0043 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.02 -0.03 -0.53 0.11 0.20 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.06 -0.07 0.01 0.00 0.00 0.00 3 1 0.04 0.05 0.01 0.10 0.10 0.03 0.00 0.00 0.00 4 1 0.01 -0.02 0.01 -0.27 0.64 -0.40 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.04 0.00 0.00 0.02 0.00 0.00 0.00 9 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.02 0.10 -0.01 0.01 0.03 0.00 0.00 0.00 11 1 0.11 -0.10 0.09 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 -0.03 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.07 0.21 -0.01 0.01 0.02 0.00 0.00 0.00 14 1 0.54 -0.42 0.50 0.03 -0.02 0.03 0.00 0.00 0.00 15 1 -0.07 -0.40 -0.06 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.97 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 -- 1094.045221357.049981679.42111 X 0.99810 0.06061 -0.01065 Y -0.06097 0.99741 -0.03809 Z 0.00832 0.03867 0.99922 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07917 0.06383 0.05157 Rotational constants (GHZ): 1.64960 1.32990 1.07462 Zero-point vibrational energy 436503.4 (Joules/Mol) 104.32681 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.91 130.37 160.35 189.03 283.40 (Kelvin) 310.20 341.57 346.89 358.42 418.64 453.14 558.44 658.26 670.57 833.77 874.93 1128.05 1220.46 1303.29 1372.66 1388.39 1469.88 1509.49 1514.86 1599.66 1655.86 1724.87 1748.01 1828.52 1854.25 1903.37 1957.23 1968.32 1999.63 2026.13 2045.03 2060.70 2066.85 2146.49 2157.20 2166.34 2176.02 2197.07 4387.44 4402.14 4405.09 4411.89 4454.83 4485.07 4503.76 4524.58 4528.21 4533.18 5503.72 Zero-point correction= 0.166255 (Hartree/Particle) Thermal correction to Energy= 0.177202 Thermal correction to Enthalpy= 0.178146 Thermal correction to Gibbs Free Energy= 0.129265 Sum of electronic and zero-point Energies= -497.696110 Sum of electronic and thermal Energies= -497.685163 Sum of electronic and thermal Enthalpies= -497.684219 Sum of electronic and thermal Free Energies= -497.733101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.196 38.395 102.881 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.301 Vibrational 109.419 32.434 31.588 Vibration 1 0.596 1.975 4.561 Vibration 2 0.602 1.956 3.647 Vibration 3 0.607 1.940 3.244 Vibration 4 0.612 1.922 2.926 Vibration 5 0.636 1.844 2.161 Vibration 6 0.645 1.817 1.996 Vibration 7 0.656 1.783 1.822 Vibration 8 0.658 1.777 1.795 Vibration 9 0.662 1.764 1.737 Vibration 10 0.687 1.691 1.468 Vibration 11 0.702 1.645 1.336 Vibration 12 0.756 1.496 1.007 Vibration 13 0.816 1.344 0.773 Vibration 14 0.823 1.325 0.749 Vibration 15 0.936 1.076 0.486 Vibration 16 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.348773D-59 -59.457457 -136.905853 Total V=0 0.103403D+18 17.014533 39.177410 Vib (Bot) 0.500033D-73 -73.301001 -168.781793 Vib (Bot) 1 0.362848D+01 0.559725 1.288814 Vib (Bot) 2 0.226878D+01 0.355793 0.819243 Vib (Bot) 3 0.183720D+01 0.264156 0.608242 Vib (Bot) 4 0.155114D+01 0.190651 0.438990 Vib (Bot) 5 0.101344D+01 0.005799 0.013353 Vib (Bot) 6 0.919147D+00 -0.036615 -0.084309 Vib (Bot) 7 0.826907D+00 -0.082543 -0.190063 Vib (Bot) 8 0.812874D+00 -0.089977 -0.207180 Vib (Bot) 9 0.783794D+00 -0.105798 -0.243609 Vib (Bot) 10 0.656879D+00 -0.182515 -0.420256 Vib (Bot) 11 0.598662D+00 -0.222818 -0.513058 Vib (Bot) 12 0.463165D+00 -0.334264 -0.769672 Vib (Bot) 13 0.372531D+00 -0.428838 -0.987436 Vib (Bot) 14 0.363105D+00 -0.439967 -1.013062 Vib (Bot) 15 0.263087D+00 -0.579900 -1.335270 Vib (Bot) 16 0.243497D+00 -0.613506 -1.412649 Vib (V=0) 0.148248D+04 3.170988 7.301471 Vib (V=0) 1 0.416277D+01 0.619382 1.426180 Vib (V=0) 2 0.282322D+01 0.450745 1.037880 Vib (V=0) 3 0.240402D+01 0.380939 0.877143 Vib (V=0) 4 0.212974D+01 0.328326 0.755998 Vib (V=0) 5 0.163007D+01 0.212207 0.488625 Vib (V=0) 6 0.154634D+01 0.189305 0.435892 Vib (V=0) 7 0.146632D+01 0.166229 0.382756 Vib (V=0) 8 0.145434D+01 0.162666 0.374552 Vib (V=0) 9 0.142969D+01 0.155243 0.357461 Vib (V=0) 10 0.132552D+01 0.122388 0.281808 Vib (V=0) 11 0.128000D+01 0.107209 0.246858 Vib (V=0) 12 0.118156D+01 0.072455 0.166834 Vib (V=0) 13 0.112352D+01 0.050581 0.116468 Vib (V=0) 14 0.111794D+01 0.048417 0.111485 Vib (V=0) 15 0.106499D+01 0.027346 0.062966 Vib (V=0) 16 0.105614D+01 0.023721 0.054620 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.565252D+06 5.752242 13.245026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000531 -0.000001450 -0.000000173 2 6 -0.000001235 -0.000000950 0.000001513 3 1 -0.000002916 -0.000002952 0.000001611 4 1 0.000000072 -0.000001188 0.000000878 5 6 -0.000005105 -0.000003328 -0.000002983 6 1 0.000002287 0.000001657 0.000001096 7 6 -0.000005976 -0.000004023 -0.000000582 8 1 0.000000611 -0.000000052 -0.000003376 9 6 0.000002676 0.000002411 -0.000002903 10 1 -0.000004117 0.000001276 0.000000471 11 1 -0.000000462 0.000001051 0.000000564 12 6 -0.000000574 0.000003759 0.000000249 13 1 0.000001733 0.000000721 0.000001809 14 1 -0.000001480 0.000001011 -0.000000470 15 1 -0.000001977 -0.000001214 0.000000569 16 8 0.000007983 -0.000002118 0.000012319 17 8 -0.000003424 -0.000003404 -0.000013498 18 1 0.000000573 0.000005138 0.000004462 19 8 -0.000001691 -0.000017585 -0.000013976 20 8 0.000013554 0.000021241 0.000012420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021241 RMS 0.000005758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028695 RMS 0.000004787 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00196 0.00243 0.00377 0.00448 0.00626 Eigenvalues --- 0.00679 0.01076 0.03364 0.03763 0.03909 Eigenvalues --- 0.04234 0.04445 0.04519 0.04558 0.04608 Eigenvalues --- 0.05242 0.06003 0.06733 0.07140 0.07284 Eigenvalues --- 0.11172 0.12334 0.12454 0.12973 0.14091 Eigenvalues --- 0.14994 0.15834 0.16309 0.18545 0.19191 Eigenvalues --- 0.19510 0.20339 0.22720 0.25737 0.27244 Eigenvalues --- 0.29246 0.30127 0.31005 0.32658 0.32780 Eigenvalues --- 0.33547 0.33979 0.34060 0.34249 0.34404 Eigenvalues --- 0.34512 0.34597 0.34890 0.35009 0.35081 Eigenvalues --- 0.35961 0.43698 0.52460 0.53487 Angle between quadratic step and forces= 72.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011245 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 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R2 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05847 R3 2.05601 0.00000 0.00000 0.00001 0.00001 2.05602 R4 2.86195 0.00000 0.00000 0.00001 0.00001 2.86195 R5 2.06726 0.00000 0.00000 -0.00001 -0.00001 2.06725 R6 2.90296 0.00001 0.00000 0.00001 0.00001 2.90298 R7 2.68616 0.00000 0.00000 0.00001 0.00001 2.68617 R8 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 R9 2.86711 0.00001 0.00000 0.00001 0.00001 2.86712 R10 2.75539 -0.00001 0.00000 -0.00003 -0.00003 2.75536 R11 2.06242 0.00000 0.00000 0.00001 0.00001 2.06242 R12 2.06194 0.00000 0.00000 0.00000 0.00000 2.06195 R13 2.88195 0.00000 0.00000 -0.00001 -0.00001 2.88194 R14 2.06043 0.00000 0.00000 0.00000 0.00000 2.06042 R15 2.05579 0.00000 0.00000 0.00000 0.00000 2.05579 R16 2.05816 0.00000 0.00000 -0.00001 -0.00001 2.05816 R17 2.68897 0.00001 0.00000 0.00005 0.00005 2.68902 R18 1.81937 0.00000 0.00000 -0.00001 -0.00001 1.81936 R19 2.45869 -0.00003 0.00000 -0.00005 -0.00005 2.45864 A1 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A2 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89602 A3 1.91328 0.00000 0.00000 0.00000 0.00000 1.91327 A4 1.89329 0.00000 0.00000 -0.00001 -0.00001 1.89328 A5 1.94117 0.00000 0.00000 0.00003 0.00003 1.94120 A6 1.92324 0.00000 0.00000 -0.00001 -0.00001 1.92323 A7 1.92209 0.00000 0.00000 -0.00003 -0.00003 1.92206 A8 1.99863 0.00001 0.00000 0.00004 0.00004 1.99867 A9 1.84032 0.00000 0.00000 0.00002 0.00002 1.84034 A10 1.85965 0.00000 0.00000 -0.00001 -0.00001 1.85964 A11 1.89906 0.00000 0.00000 -0.00001 -0.00001 1.89905 A12 1.94316 0.00000 0.00000 -0.00001 -0.00001 1.94315 A13 1.89116 0.00000 0.00000 -0.00001 -0.00001 1.89115 A14 2.05274 0.00001 0.00000 0.00005 0.00005 2.05279 A15 1.87170 0.00000 0.00000 -0.00001 -0.00001 1.87169 A16 1.93788 0.00000 0.00000 -0.00001 -0.00001 1.93787 A17 1.86015 0.00000 0.00000 0.00000 0.00000 1.86015 A18 1.83937 -0.00001 0.00000 -0.00003 -0.00003 1.83934 A19 1.91414 0.00000 0.00000 -0.00001 -0.00001 1.91413 A20 1.86847 0.00000 0.00000 -0.00002 -0.00002 1.86845 A21 1.98134 0.00001 0.00000 0.00004 0.00004 1.98137 A22 1.85731 0.00000 0.00000 -0.00003 -0.00003 1.85728 A23 1.92638 0.00000 0.00000 0.00002 0.00002 1.92639 A24 1.91126 0.00000 0.00000 -0.00001 -0.00001 1.91126 A25 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A26 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A27 1.92013 0.00000 0.00000 -0.00001 -0.00001 1.92012 A28 1.87289 0.00000 0.00000 -0.00001 -0.00001 1.87289 A29 1.88644 0.00000 0.00000 0.00000 0.00000 1.88644 A30 1.89100 0.00000 0.00000 0.00001 0.00001 1.89101 A31 1.89994 -0.00001 0.00000 -0.00006 -0.00006 1.89988 A32 1.77356 -0.00001 0.00000 -0.00006 -0.00006 1.77350 A33 1.96237 -0.00001 0.00000 0.00000 0.00000 1.96237 D1 -1.16400 0.00000 0.00000 0.00014 0.00014 -1.16386 D2 0.93105 0.00000 0.00000 0.00013 0.00013 0.93118 D3 3.07324 0.00000 0.00000 0.00016 0.00016 3.07340 D4 3.02210 0.00000 0.00000 0.00012 0.00012 3.02223 D5 -1.16604 0.00000 0.00000 0.00011 0.00011 -1.16592 D6 0.97615 0.00000 0.00000 0.00014 0.00014 0.97630 D7 0.92185 0.00000 0.00000 0.00012 0.00012 0.92197 D8 3.01689 0.00000 0.00000 0.00011 0.00011 3.01701 D9 -1.12410 0.00000 0.00000 0.00014 0.00014 -1.12396 D10 2.98589 0.00000 0.00000 0.00012 0.00012 2.98601 D11 0.77122 0.00000 0.00000 0.00009 0.00009 0.77132 D12 -1.29555 0.00000 0.00000 0.00011 0.00011 -1.29543 D13 -1.16783 0.00000 0.00000 0.00010 0.00010 -1.16773 D14 2.90069 0.00000 0.00000 0.00007 0.00007 2.90076 D15 0.83392 0.00000 0.00000 0.00009 0.00009 0.83401 D16 0.90037 0.00000 0.00000 0.00007 0.00007 0.90045 D17 -1.31429 0.00000 0.00000 0.00004 0.00004 -1.31424 D18 2.90213 0.00000 0.00000 0.00006 0.00006 2.90219 D19 2.98660 0.00000 0.00000 -0.00005 -0.00005 2.98655 D20 0.92513 0.00000 0.00000 -0.00002 -0.00002 0.92511 D21 -1.11927 0.00000 0.00000 0.00000 0.00000 -1.11927 D22 -1.00739 0.00000 0.00000 -0.00002 -0.00002 -1.00741 D23 -3.01561 0.00000 0.00000 0.00003 0.00003 -3.01558 D24 1.15638 0.00000 0.00000 0.00003 0.00003 1.15640 D25 3.08395 0.00000 0.00000 -0.00005 -0.00005 3.08391 D26 1.07573 0.00000 0.00000 0.00000 0.00000 1.07574 D27 -1.03546 0.00000 0.00000 0.00000 0.00000 -1.03547 D28 1.07652 0.00000 0.00000 -0.00003 -0.00003 1.07649 D29 -0.93170 0.00000 0.00000 0.00002 0.00002 -0.93168 D30 -3.04290 0.00000 0.00000 0.00002 0.00002 -3.04288 D31 -1.24558 0.00001 0.00000 0.00003 0.00003 -1.24555 D32 0.77683 0.00000 0.00000 0.00002 0.00002 0.77685 D33 2.83728 -0.00001 0.00000 0.00000 0.00000 2.83728 D34 0.94519 0.00000 0.00000 0.00001 0.00001 0.94520 D35 -1.14722 0.00000 0.00000 0.00001 0.00001 -1.14722 D36 3.03260 0.00000 0.00000 0.00001 0.00001 3.03260 D37 3.10229 0.00000 0.00000 0.00003 0.00003 3.10233 D38 1.00988 0.00000 0.00000 0.00004 0.00004 1.00992 D39 -1.09349 0.00000 0.00000 0.00004 0.00004 -1.09345 D40 -1.14178 0.00000 0.00000 0.00001 0.00001 -1.14177 D41 3.04899 0.00000 0.00000 0.00001 0.00001 3.04900 D42 0.94563 0.00000 0.00000 0.00001 0.00001 0.94563 D43 -1.78620 0.00000 0.00000 -0.00022 -0.00022 -1.78642 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.960751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5362 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5172 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4581 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5251 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0879 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6336 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6343 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6226 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4774 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2209 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1936 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1277 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.5132 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.4425 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5503 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8084 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.3348 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3553 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.6133 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.2407 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0322 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.579 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.3883 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.672 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.0553 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5221 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4158 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3734 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.5074 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0219 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9263 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.0156 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3088 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.085 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3465 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8583 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6175 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4353 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.692 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.3453 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.0835 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1538 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.8089 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.9294 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.8181 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 172.8553 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.4064 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 171.0787 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 44.1878 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -74.2293 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -66.9119 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 166.1973 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 47.7801 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 51.5877 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.3031 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 166.2797 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.1197 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 53.0058 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -64.1296 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -57.7192 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -172.7817 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 66.2557 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 176.6975 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 61.635 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -59.3276 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 61.6798 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -53.3826 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -174.3453 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -71.3664 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 44.509 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 162.5643 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 54.1555 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -65.731 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 173.7549 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.7483 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 57.8619 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -62.6523 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.4191 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 174.6945 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 54.1804 -DE/DX = 0.0 ! ! 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