Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224593/Gau-129230.inp" -scrdir="/scratch/7224593/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 129246. 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=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r042.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 1.67538 2.32002 1.17233 6 2.05956 1.64044 0.40225 1 2.06919 2.16894 -0.55773 1 3.08699 1.37194 0.66298 6 1.18639 0.3911 0.32051 1 1.18163 -0.12237 1.29179 6 -0.24514 0.70999 -0.12652 1 -0.20978 1.22043 -1.09696 1 -0.67714 1.41205 0.59597 6 -1.17037 -0.50488 -0.24498 1 -0.83253 -1.16695 -1.04666 6 -1.40639 -1.28806 1.03869 1 -1.76959 -0.63298 1.83657 1 -0.47402 -1.75925 1.36715 1 -2.14457 -2.07952 0.87188 8 1.67797 -0.53541 -0.66577 8 2.98631 -1.00181 -0.21414 1 2.83903 -1.96392 -0.25052 8 -2.46972 -0.0466 -0.79293 8 -3.10567 0.77633 0.02453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.0987 estimate D2E/DX2 ! ! R6 R(5,7) 1.5332 estimate D2E/DX2 ! ! R7 R(5,16) 1.4397 estimate D2E/DX2 ! ! R8 R(7,8) 1.0971 estimate D2E/DX2 ! ! R9 R(7,9) 1.0961 estimate D2E/DX2 ! ! R10 R(7,10) 1.5317 estimate D2E/DX2 ! ! R11 R(10,11) 1.0932 estimate D2E/DX2 ! ! R12 R(10,12) 1.5221 estimate D2E/DX2 ! ! R13 R(10,19) 1.4828 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.0951 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4606 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.3228 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6253 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2955 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1477 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6043 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6607 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4432 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7344 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3009 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.598 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.5427 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.8388 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.6496 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9404 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.9996 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.9347 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3218 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.6691 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.7188 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.5108 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.8837 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.2273 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.7778 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.7772 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.5605 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9973 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.0189 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.3614 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.7502 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.661 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9775 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.429 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.6964 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6556 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.46 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.912 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.9351 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.5876 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.2156 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.9373 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.1185 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.5096 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.3567 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.1217 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -59.1404 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 179.3136 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -179.9603 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 63.7776 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -57.7684 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -64.1055 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 179.6324 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 58.0864 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 64.7889 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.8017 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -173.5209 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -65.7811 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 61.2687 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -175.2557 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 56.5571 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -176.393 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -52.9174 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 173.0646 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -59.8855 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 63.5901 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.5538 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -65.8629 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.0851 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.5299 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 61.0534 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -57.9986 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -68.2225 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 171.3608 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 52.3089 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -64.938 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 179.0728 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 62.2738 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 126.4837 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 1.675377 2.320021 1.172327 2 6 0 2.059558 1.640440 0.402251 3 1 0 2.069188 2.168942 -0.557730 4 1 0 3.086986 1.371942 0.662978 5 6 0 1.186394 0.391095 0.320505 6 1 0 1.181626 -0.122374 1.291787 7 6 0 -0.245137 0.709986 -0.126521 8 1 0 -0.209778 1.220431 -1.096956 9 1 0 -0.677136 1.412049 0.595966 10 6 0 -1.170372 -0.504880 -0.244984 11 1 0 -0.832529 -1.166945 -1.046662 12 6 0 -1.406386 -1.288059 1.038685 13 1 0 -1.769590 -0.632975 1.836568 14 1 0 -0.474024 -1.759248 1.367150 15 1 0 -2.144568 -2.079515 0.871880 16 8 0 1.677970 -0.535412 -0.665765 17 8 0 2.986308 -1.001807 -0.214137 18 1 0 2.839030 -1.963917 -0.250519 19 8 0 -2.469722 -0.046600 -0.792931 20 8 0 -3.105674 0.776332 0.024531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096559 0.000000 3 H 1.780733 1.095888 0.000000 4 H 1.775086 1.093471 1.777990 0.000000 5 C 2.164592 1.526421 2.170567 2.166010 0.000000 6 H 2.494665 2.160915 3.075485 2.501755 1.098664 7 C 2.822692 2.541056 2.769584 3.487770 1.533233 8 H 3.148421 2.752075 2.526682 3.740184 2.155525 9 H 2.586682 2.753031 3.073467 3.764932 2.142655 10 C 4.252896 3.931127 4.212111 4.740459 2.583969 11 H 4.834505 4.283098 4.448276 4.973069 2.893559 12 C 4.746932 4.581913 5.155484 5.235184 3.171411 13 H 4.585760 4.678467 5.321618 5.383617 3.476350 14 H 4.615010 4.348327 5.060016 4.793850 2.911431 15 H 5.834224 5.633231 6.152147 6.270993 4.183687 16 O 3.395893 2.453691 2.734640 2.718250 1.439719 17 O 3.830844 2.867101 3.318556 2.532617 2.337885 18 H 4.661620 3.745007 4.215158 3.467552 2.933148 19 O 5.161878 4.978849 5.056249 5.916835 3.846882 20 O 5.153529 5.250617 5.390509 6.253911 4.319474 6 7 8 9 10 6 H 0.000000 7 C 2.177171 0.000000 8 H 3.073308 1.097064 0.000000 9 H 2.508708 1.096131 1.766671 0.000000 10 C 2.835467 1.531663 2.150650 2.150604 0.000000 11 H 3.258265 2.171303 2.467775 3.061631 1.093232 12 C 2.849682 2.588124 3.505047 2.831676 1.522129 13 H 3.044204 2.825105 3.804430 2.629576 2.169868 14 H 2.329423 2.894919 3.875581 3.270031 2.158081 15 H 3.882047 3.519369 4.302252 3.797434 2.162387 16 O 2.061302 2.353750 2.613906 3.306220 2.879417 17 O 2.509599 3.657889 3.991576 4.461366 4.186392 18 H 2.918386 4.083775 4.489071 4.947434 4.266629 19 O 4.205251 2.442397 2.608667 2.696304 1.482760 20 O 4.560104 2.865291 3.137064 2.574582 2.336565 11 12 13 14 15 11 H 0.000000 12 C 2.166253 0.000000 13 H 3.078347 1.094381 0.000000 14 H 2.511143 1.095083 1.779701 0.000000 15 H 2.497005 1.095052 1.778682 1.771604 0.000000 16 O 2.616586 3.603454 4.261087 3.203373 4.400046 17 O 3.912018 4.576818 5.192301 3.879186 5.354136 18 H 3.840489 4.488027 5.231321 3.692569 5.109735 19 O 1.999988 2.454938 2.783574 3.403223 2.647653 20 O 3.176628 2.859685 2.656077 3.893247 3.130110 16 17 18 19 20 16 O 0.000000 17 O 1.460562 0.000000 18 H 1.887092 0.973997 0.000000 19 O 4.178332 5.569173 5.670376 0.000000 20 O 5.008037 6.350668 6.551650 1.322836 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 1.675378 2.320021 1.172327 2 6 0 2.059558 1.640440 0.402251 3 1 0 2.069188 2.168942 -0.557730 4 1 0 3.086986 1.371942 0.662978 5 6 0 1.186394 0.391095 0.320505 6 1 0 1.181626 -0.122374 1.291787 7 6 0 -0.245137 0.709986 -0.126521 8 1 0 -0.209778 1.220431 -1.096956 9 1 0 -0.677136 1.412049 0.595966 10 6 0 -1.170372 -0.504880 -0.244984 11 1 0 -0.832529 -1.166945 -1.046662 12 6 0 -1.406386 -1.288059 1.038685 13 1 0 -1.769590 -0.632975 1.836568 14 1 0 -0.474024 -1.759248 1.367150 15 1 0 -2.144568 -2.079515 0.871880 16 8 0 1.677970 -0.535412 -0.665765 17 8 0 2.986308 -1.001807 -0.214137 18 1 0 2.839030 -1.963917 -0.250519 19 8 0 -2.469722 -0.046600 -0.792931 20 8 0 -3.105674 0.776332 0.024531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9872478 0.8006460 0.7160683 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 488.7842422520 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 = 488.7724163041 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.58D-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) = -497.863229439 A.U. after 20 cycles NFock= 20 Conv=0.21D-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 -- -19.36976 -19.32321 -19.32298 -19.32060 -10.36337 Alpha occ. eigenvalues -- -10.35890 -10.30590 -10.29498 -10.28450 -1.28977 Alpha occ. eigenvalues -- -1.22849 -1.03189 -0.98610 -0.89145 -0.85229 Alpha occ. eigenvalues -- -0.80428 -0.71859 -0.68024 -0.63220 -0.60526 Alpha occ. eigenvalues -- -0.59995 -0.59382 -0.58576 -0.54019 -0.52723 Alpha occ. eigenvalues -- -0.50394 -0.50083 -0.49570 -0.48782 -0.47312 Alpha occ. eigenvalues -- -0.44640 -0.44452 -0.43178 -0.41010 -0.36884 Alpha occ. eigenvalues -- -0.36662 -0.35939 Alpha virt. eigenvalues -- 0.02524 0.03479 0.03820 0.04046 0.05293 Alpha virt. eigenvalues -- 0.05495 0.05827 0.06065 0.07004 0.07697 Alpha virt. eigenvalues -- 0.08192 0.08524 0.10122 0.10373 0.11122 Alpha virt. eigenvalues -- 0.11461 0.11979 0.12278 0.12501 0.13200 Alpha virt. eigenvalues -- 0.13510 0.14217 0.14401 0.14764 0.15086 Alpha virt. eigenvalues -- 0.15495 0.15720 0.16136 0.16616 0.17245 Alpha virt. eigenvalues -- 0.17620 0.18259 0.18935 0.19981 0.20079 Alpha virt. eigenvalues -- 0.20883 0.21541 0.22123 0.22525 0.22894 Alpha virt. eigenvalues -- 0.23471 0.23476 0.24123 0.25248 0.25528 Alpha virt. eigenvalues -- 0.25927 0.26038 0.27088 0.27696 0.27935 Alpha virt. eigenvalues -- 0.27988 0.28543 0.29029 0.29196 0.29881 Alpha virt. eigenvalues -- 0.30242 0.31177 0.31693 0.31941 0.33004 Alpha virt. eigenvalues -- 0.33524 0.33619 0.34080 0.34633 0.35102 Alpha virt. eigenvalues -- 0.36104 0.36491 0.36808 0.36915 0.37719 Alpha virt. eigenvalues -- 0.38456 0.38924 0.39010 0.39260 0.40122 Alpha virt. eigenvalues -- 0.40477 0.41102 0.41733 0.42155 0.42275 Alpha virt. eigenvalues -- 0.42472 0.43035 0.43498 0.43950 0.44209 Alpha virt. eigenvalues -- 0.44507 0.45115 0.45867 0.46081 0.46726 Alpha virt. eigenvalues -- 0.47012 0.47426 0.48097 0.48494 0.49944 Alpha virt. eigenvalues -- 0.50445 0.51176 0.51537 0.52079 0.52668 Alpha virt. eigenvalues -- 0.53175 0.53478 0.53971 0.54893 0.55330 Alpha virt. eigenvalues -- 0.55596 0.56538 0.57510 0.58156 0.58818 Alpha virt. eigenvalues -- 0.59031 0.59913 0.60169 0.61106 0.61415 Alpha virt. eigenvalues -- 0.61832 0.63130 0.63436 0.63998 0.65171 Alpha virt. eigenvalues -- 0.65743 0.66678 0.67568 0.68342 0.68966 Alpha virt. eigenvalues -- 0.70018 0.70706 0.71752 0.72372 0.72607 Alpha virt. eigenvalues -- 0.72979 0.73998 0.74594 0.75301 0.76183 Alpha virt. eigenvalues -- 0.76315 0.77263 0.78616 0.78984 0.79594 Alpha virt. eigenvalues -- 0.80180 0.80924 0.81264 0.81900 0.82869 Alpha virt. eigenvalues -- 0.83292 0.83907 0.84330 0.84856 0.85314 Alpha virt. eigenvalues -- 0.85428 0.86943 0.87326 0.87549 0.88330 Alpha virt. eigenvalues -- 0.89716 0.90084 0.90809 0.90977 0.91788 Alpha virt. eigenvalues -- 0.91938 0.92476 0.93282 0.93747 0.94344 Alpha virt. eigenvalues -- 0.94603 0.95297 0.95921 0.96296 0.97715 Alpha virt. eigenvalues -- 0.97986 0.98549 0.99084 0.99753 1.00352 Alpha virt. eigenvalues -- 1.00787 1.01095 1.01769 1.02359 1.03557 Alpha virt. eigenvalues -- 1.04096 1.04918 1.05564 1.05938 1.06709 Alpha virt. eigenvalues -- 1.07508 1.08320 1.09029 1.09905 1.10286 Alpha virt. eigenvalues -- 1.10779 1.11624 1.12338 1.13244 1.13881 Alpha virt. eigenvalues -- 1.14767 1.14867 1.15585 1.16698 1.17438 Alpha virt. eigenvalues -- 1.18989 1.19213 1.19301 1.20807 1.21957 Alpha virt. eigenvalues -- 1.22406 1.22529 1.24298 1.24675 1.25538 Alpha virt. eigenvalues -- 1.26459 1.26969 1.27618 1.28507 1.29476 Alpha virt. eigenvalues -- 1.30063 1.30735 1.31427 1.32257 1.33532 Alpha virt. eigenvalues -- 1.34150 1.34730 1.35912 1.36901 1.37557 Alpha virt. eigenvalues -- 1.38900 1.39955 1.40240 1.41529 1.41962 Alpha virt. eigenvalues -- 1.42118 1.42981 1.43208 1.44159 1.45170 Alpha virt. eigenvalues -- 1.45825 1.46855 1.47378 1.48836 1.49684 Alpha virt. eigenvalues -- 1.50063 1.51074 1.52056 1.52617 1.54082 Alpha virt. eigenvalues -- 1.54766 1.54852 1.56459 1.56827 1.57075 Alpha virt. eigenvalues -- 1.58028 1.58373 1.58709 1.59865 1.60568 Alpha virt. eigenvalues -- 1.61769 1.62387 1.63200 1.63953 1.64268 Alpha virt. eigenvalues -- 1.64767 1.65425 1.66758 1.67192 1.67882 Alpha virt. eigenvalues -- 1.69073 1.69864 1.70279 1.71733 1.72120 Alpha virt. eigenvalues -- 1.73421 1.73742 1.74670 1.75484 1.75687 Alpha virt. eigenvalues -- 1.76426 1.77262 1.77988 1.79513 1.80824 Alpha virt. eigenvalues -- 1.81803 1.82183 1.82517 1.83768 1.84913 Alpha virt. eigenvalues -- 1.85732 1.86021 1.86728 1.87682 1.88350 Alpha virt. eigenvalues -- 1.89519 1.91370 1.91632 1.92789 1.93245 Alpha virt. eigenvalues -- 1.94902 1.95385 1.97123 1.97343 1.99578 Alpha virt. eigenvalues -- 2.00533 2.01520 2.02386 2.03100 2.03822 Alpha virt. eigenvalues -- 2.04584 2.05660 2.06615 2.07872 2.09076 Alpha virt. eigenvalues -- 2.11057 2.11654 2.12601 2.12967 2.13803 Alpha virt. eigenvalues -- 2.14937 2.15440 2.17015 2.17521 2.18614 Alpha virt. eigenvalues -- 2.19132 2.21112 2.21601 2.22639 2.23761 Alpha virt. eigenvalues -- 2.24584 2.24781 2.25658 2.27125 2.28421 Alpha virt. eigenvalues -- 2.29454 2.30116 2.31305 2.32581 2.34505 Alpha virt. eigenvalues -- 2.36141 2.37005 2.38096 2.40238 2.40556 Alpha virt. eigenvalues -- 2.41149 2.43405 2.45057 2.45816 2.46893 Alpha virt. eigenvalues -- 2.48688 2.49286 2.51436 2.53948 2.55592 Alpha virt. eigenvalues -- 2.56002 2.56156 2.59010 2.60039 2.61696 Alpha virt. eigenvalues -- 2.63712 2.64813 2.66666 2.68608 2.69502 Alpha virt. eigenvalues -- 2.71054 2.72271 2.75321 2.76131 2.76897 Alpha virt. eigenvalues -- 2.79333 2.80263 2.81837 2.85698 2.87304 Alpha virt. eigenvalues -- 2.88675 2.90193 2.93795 2.94902 2.97166 Alpha virt. eigenvalues -- 2.99955 3.00409 3.01759 3.06537 3.08075 Alpha virt. eigenvalues -- 3.08841 3.09801 3.12770 3.14703 3.18774 Alpha virt. eigenvalues -- 3.20543 3.22735 3.23850 3.26035 3.28560 Alpha virt. eigenvalues -- 3.29834 3.30665 3.31290 3.32356 3.33816 Alpha virt. eigenvalues -- 3.35051 3.38109 3.39149 3.39429 3.41177 Alpha virt. eigenvalues -- 3.42746 3.45164 3.46186 3.46742 3.47316 Alpha virt. eigenvalues -- 3.48873 3.49592 3.50465 3.52600 3.54020 Alpha virt. eigenvalues -- 3.55291 3.55500 3.56578 3.57754 3.58711 Alpha virt. eigenvalues -- 3.62062 3.62980 3.64100 3.65185 3.66812 Alpha virt. eigenvalues -- 3.66966 3.68593 3.69631 3.72186 3.72732 Alpha virt. eigenvalues -- 3.74569 3.75724 3.76512 3.77729 3.78560 Alpha virt. eigenvalues -- 3.80262 3.81587 3.83440 3.84604 3.85538 Alpha virt. eigenvalues -- 3.85980 3.86657 3.89205 3.91128 3.91853 Alpha virt. eigenvalues -- 3.93486 3.94602 3.94983 3.97967 3.99684 Alpha virt. eigenvalues -- 4.00950 4.01341 4.03546 4.04285 4.05005 Alpha virt. eigenvalues -- 4.05803 4.07595 4.07977 4.09343 4.10131 Alpha virt. eigenvalues -- 4.10704 4.12777 4.13388 4.14371 4.15760 Alpha virt. eigenvalues -- 4.17256 4.19022 4.20952 4.23140 4.24958 Alpha virt. eigenvalues -- 4.27145 4.28679 4.29074 4.30658 4.32364 Alpha virt. eigenvalues -- 4.33540 4.34900 4.36689 4.38923 4.41396 Alpha virt. eigenvalues -- 4.42811 4.44394 4.45293 4.47074 4.48783 Alpha virt. eigenvalues -- 4.49752 4.50321 4.51464 4.53546 4.55133 Alpha virt. eigenvalues -- 4.56212 4.57048 4.60328 4.61482 4.61816 Alpha virt. eigenvalues -- 4.63085 4.63393 4.64595 4.66415 4.67354 Alpha virt. eigenvalues -- 4.70272 4.70980 4.74225 4.75860 4.77732 Alpha virt. eigenvalues -- 4.80428 4.81742 4.84941 4.85382 4.86063 Alpha virt. eigenvalues -- 4.87366 4.90329 4.92931 4.93854 4.94661 Alpha virt. eigenvalues -- 4.96951 4.99313 4.99534 5.01086 5.02969 Alpha virt. eigenvalues -- 5.04528 5.05813 5.07426 5.09696 5.10485 Alpha virt. eigenvalues -- 5.12290 5.12880 5.15402 5.16403 5.18563 Alpha virt. eigenvalues -- 5.19233 5.19924 5.22350 5.22984 5.24812 Alpha virt. eigenvalues -- 5.25974 5.26788 5.29621 5.30909 5.32535 Alpha virt. eigenvalues -- 5.34790 5.36648 5.41880 5.43044 5.43844 Alpha virt. eigenvalues -- 5.48080 5.50788 5.52004 5.54965 5.56304 Alpha virt. eigenvalues -- 5.58780 5.60446 5.62833 5.65348 5.67939 Alpha virt. eigenvalues -- 5.70902 5.76471 5.80209 5.83015 5.85423 Alpha virt. eigenvalues -- 5.88875 5.90114 5.91522 5.93775 5.94351 Alpha virt. eigenvalues -- 5.99057 5.99864 6.02184 6.03356 6.07788 Alpha virt. eigenvalues -- 6.13778 6.19582 6.23785 6.25024 6.27310 Alpha virt. eigenvalues -- 6.28923 6.32806 6.33578 6.35309 6.40406 Alpha virt. eigenvalues -- 6.42274 6.46395 6.47952 6.52253 6.54160 Alpha virt. eigenvalues -- 6.55960 6.57276 6.60076 6.60443 6.63480 Alpha virt. eigenvalues -- 6.64339 6.68114 6.69761 6.71093 6.75937 Alpha virt. eigenvalues -- 6.77468 6.80251 6.81846 6.84753 6.88863 Alpha virt. eigenvalues -- 6.89273 6.91438 6.92560 6.93215 6.98559 Alpha virt. eigenvalues -- 7.01172 7.05430 7.08043 7.10145 7.14300 Alpha virt. eigenvalues -- 7.16948 7.20064 7.20912 7.24693 7.31107 Alpha virt. eigenvalues -- 7.35215 7.44971 7.46694 7.53213 7.67325 Alpha virt. eigenvalues -- 7.75562 7.83590 7.92560 8.11081 8.28108 Alpha virt. eigenvalues -- 8.32796 13.25738 14.57066 15.01628 15.34935 Alpha virt. eigenvalues -- 16.99463 17.32727 17.35524 17.96056 19.06877 Beta occ. eigenvalues -- -19.36094 -19.32298 -19.32061 -19.30624 -10.36370 Beta occ. eigenvalues -- -10.35892 -10.30569 -10.29480 -10.28449 -1.26101 Beta occ. eigenvalues -- -1.22849 -1.03167 -0.95884 -0.88236 -0.84586 Beta occ. eigenvalues -- -0.80336 -0.71351 -0.67594 -0.63152 -0.59905 Beta occ. eigenvalues -- -0.59659 -0.58125 -0.55906 -0.52310 -0.51759 Beta occ. eigenvalues -- -0.50216 -0.49482 -0.49073 -0.47513 -0.47173 Beta occ. eigenvalues -- -0.44313 -0.43218 -0.42843 -0.40864 -0.35975 Beta occ. eigenvalues -- -0.34931 Beta virt. eigenvalues -- -0.03358 0.02529 0.03488 0.03845 0.04050 Beta virt. eigenvalues -- 0.05313 0.05500 0.05843 0.06107 0.07037 Beta virt. eigenvalues -- 0.07767 0.08203 0.08537 0.10138 0.10396 Beta virt. eigenvalues -- 0.11175 0.11485 0.11992 0.12322 0.12540 Beta virt. eigenvalues -- 0.13319 0.13550 0.14284 0.14457 0.14835 Beta virt. eigenvalues -- 0.15121 0.15520 0.15806 0.16292 0.16754 Beta virt. eigenvalues -- 0.17390 0.17668 0.18407 0.18988 0.20027 Beta virt. eigenvalues -- 0.20144 0.21003 0.21603 0.22234 0.22552 Beta virt. eigenvalues -- 0.23109 0.23565 0.23982 0.24346 0.25277 Beta virt. eigenvalues -- 0.25565 0.25992 0.26067 0.27129 0.27855 Beta virt. eigenvalues -- 0.28051 0.28168 0.28594 0.29150 0.29218 Beta virt. eigenvalues -- 0.30068 0.30376 0.31263 0.31717 0.31975 Beta virt. eigenvalues -- 0.33068 0.33532 0.33622 0.34111 0.34648 Beta virt. eigenvalues -- 0.35127 0.36143 0.36499 0.36817 0.36957 Beta virt. eigenvalues -- 0.37751 0.38523 0.38950 0.39041 0.39307 Beta virt. eigenvalues -- 0.40167 0.40499 0.41141 0.41723 0.42174 Beta virt. eigenvalues -- 0.42327 0.42491 0.43054 0.43503 0.43974 Beta virt. eigenvalues -- 0.44249 0.44527 0.45157 0.45885 0.46100 Beta virt. eigenvalues -- 0.46752 0.47027 0.47476 0.48117 0.48509 Beta virt. eigenvalues -- 0.49966 0.50487 0.51202 0.51575 0.52112 Beta virt. eigenvalues -- 0.52670 0.53195 0.53490 0.54022 0.54919 Beta virt. eigenvalues -- 0.55411 0.55597 0.56591 0.57529 0.58225 Beta virt. eigenvalues -- 0.58867 0.59041 0.59949 0.60175 0.61133 Beta virt. eigenvalues -- 0.61488 0.61961 0.63183 0.63449 0.64007 Beta virt. eigenvalues -- 0.65196 0.65939 0.66707 0.67664 0.68375 Beta virt. eigenvalues -- 0.69053 0.70040 0.70730 0.71832 0.72438 Beta virt. eigenvalues -- 0.72657 0.73015 0.74045 0.74634 0.75386 Beta virt. eigenvalues -- 0.76227 0.76481 0.77363 0.78703 0.79062 Beta virt. eigenvalues -- 0.79647 0.80247 0.81014 0.81294 0.82188 Beta virt. eigenvalues -- 0.82955 0.83331 0.84059 0.84399 0.84908 Beta virt. eigenvalues -- 0.85405 0.85488 0.86955 0.87614 0.87693 Beta virt. eigenvalues -- 0.88441 0.89869 0.90137 0.90826 0.91054 Beta virt. eigenvalues -- 0.91870 0.92070 0.92530 0.93427 0.93795 Beta virt. eigenvalues -- 0.94438 0.94778 0.95372 0.95980 0.96405 Beta virt. eigenvalues -- 0.97792 0.98014 0.98592 0.99191 0.99795 Beta virt. eigenvalues -- 1.00394 1.00871 1.01225 1.01825 1.02440 Beta virt. eigenvalues -- 1.03747 1.04144 1.04943 1.05584 1.06122 Beta virt. eigenvalues -- 1.06729 1.07553 1.08410 1.09049 1.09929 Beta virt. eigenvalues -- 1.10356 1.10876 1.11648 1.12422 1.13284 Beta virt. eigenvalues -- 1.13902 1.14807 1.14898 1.15609 1.16715 Beta virt. eigenvalues -- 1.17493 1.19028 1.19317 1.19333 1.20874 Beta virt. eigenvalues -- 1.22010 1.22422 1.22577 1.24319 1.24784 Beta virt. eigenvalues -- 1.25574 1.26534 1.27002 1.27676 1.28548 Beta virt. eigenvalues -- 1.29568 1.30105 1.30742 1.31467 1.32363 Beta virt. eigenvalues -- 1.33594 1.34187 1.34761 1.36057 1.36927 Beta virt. eigenvalues -- 1.37613 1.39162 1.39980 1.40369 1.41566 Beta virt. eigenvalues -- 1.41979 1.42441 1.43152 1.43364 1.44189 Beta virt. eigenvalues -- 1.45184 1.45887 1.46977 1.47486 1.48889 Beta virt. eigenvalues -- 1.49715 1.50131 1.51094 1.52090 1.52721 Beta virt. eigenvalues -- 1.54200 1.54860 1.54882 1.56498 1.56924 Beta virt. eigenvalues -- 1.57135 1.58077 1.58408 1.58762 1.59911 Beta virt. eigenvalues -- 1.60583 1.61831 1.62558 1.63316 1.64042 Beta virt. eigenvalues -- 1.64290 1.64827 1.65489 1.66823 1.67224 Beta virt. eigenvalues -- 1.67920 1.69103 1.69941 1.70372 1.71789 Beta virt. eigenvalues -- 1.72229 1.73483 1.73814 1.74802 1.75549 Beta virt. eigenvalues -- 1.75809 1.76507 1.77327 1.78057 1.79576 Beta virt. eigenvalues -- 1.80890 1.81891 1.82322 1.82574 1.83912 Beta virt. eigenvalues -- 1.85008 1.85834 1.86110 1.86906 1.87786 Beta virt. eigenvalues -- 1.88546 1.89685 1.91532 1.91695 1.92866 Beta virt. eigenvalues -- 1.93286 1.95106 1.95486 1.97241 1.97546 Beta virt. eigenvalues -- 1.99706 2.00977 2.01856 2.02498 2.03271 Beta virt. eigenvalues -- 2.03925 2.04846 2.05914 2.06826 2.07961 Beta virt. eigenvalues -- 2.09328 2.11278 2.11871 2.12977 2.13247 Beta virt. eigenvalues -- 2.13997 2.15216 2.15860 2.17184 2.18307 Beta virt. eigenvalues -- 2.18716 2.19384 2.21467 2.22059 2.23009 Beta virt. eigenvalues -- 2.23990 2.24918 2.25056 2.26202 2.27877 Beta virt. eigenvalues -- 2.29019 2.29643 2.30338 2.31703 2.32748 Beta virt. eigenvalues -- 2.34800 2.36448 2.37260 2.38141 2.40393 Beta virt. eigenvalues -- 2.40745 2.41565 2.43655 2.45182 2.46028 Beta virt. eigenvalues -- 2.46990 2.48764 2.49391 2.51808 2.54233 Beta virt. eigenvalues -- 2.55760 2.56254 2.56447 2.59284 2.60411 Beta virt. eigenvalues -- 2.61963 2.63842 2.65192 2.66842 2.68778 Beta virt. eigenvalues -- 2.69715 2.71352 2.72545 2.75435 2.76397 Beta virt. eigenvalues -- 2.77004 2.79653 2.80548 2.81922 2.85835 Beta virt. eigenvalues -- 2.87373 2.88841 2.90575 2.94178 2.95020 Beta virt. eigenvalues -- 2.97623 3.00063 3.00743 3.02065 3.06759 Beta virt. eigenvalues -- 3.08203 3.09179 3.10021 3.13088 3.15133 Beta virt. eigenvalues -- 3.18902 3.20654 3.22793 3.24508 3.26172 Beta virt. eigenvalues -- 3.29008 3.30215 3.30918 3.31652 3.32457 Beta virt. eigenvalues -- 3.33866 3.35150 3.38161 3.39241 3.39585 Beta virt. eigenvalues -- 3.41435 3.42863 3.45222 3.46244 3.46858 Beta virt. eigenvalues -- 3.47436 3.48947 3.49660 3.50619 3.52699 Beta virt. eigenvalues -- 3.54100 3.55409 3.55538 3.56632 3.57849 Beta virt. eigenvalues -- 3.58751 3.62100 3.63037 3.64159 3.65223 Beta virt. eigenvalues -- 3.66851 3.67013 3.68633 3.69707 3.72260 Beta virt. eigenvalues -- 3.72772 3.74634 3.75742 3.76551 3.77776 Beta virt. eigenvalues -- 3.78604 3.80345 3.81638 3.83488 3.84655 Beta virt. eigenvalues -- 3.85556 3.86040 3.86676 3.89261 3.91180 Beta virt. eigenvalues -- 3.91928 3.93519 3.94710 3.95062 3.98025 Beta virt. eigenvalues -- 3.99740 4.00998 4.01392 4.03591 4.04407 Beta virt. eigenvalues -- 4.05063 4.05872 4.07628 4.08048 4.09422 Beta virt. eigenvalues -- 4.10174 4.10759 4.12880 4.13462 4.14471 Beta virt. eigenvalues -- 4.15785 4.17337 4.19076 4.21068 4.23250 Beta virt. eigenvalues -- 4.25184 4.27184 4.29093 4.29208 4.30768 Beta virt. eigenvalues -- 4.32690 4.33726 4.34958 4.37154 4.38968 Beta virt. eigenvalues -- 4.41662 4.43048 4.45066 4.45356 4.47410 Beta virt. eigenvalues -- 4.49184 4.49868 4.50383 4.52043 4.54323 Beta virt. eigenvalues -- 4.55311 4.56619 4.57284 4.60605 4.61631 Beta virt. eigenvalues -- 4.62161 4.63127 4.64001 4.64904 4.66700 Beta virt. eigenvalues -- 4.67498 4.70474 4.71290 4.74528 4.76224 Beta virt. eigenvalues -- 4.77997 4.80532 4.81785 4.85431 4.85514 Beta virt. eigenvalues -- 4.86379 4.87564 4.90391 4.93047 4.94013 Beta virt. eigenvalues -- 4.94713 4.97015 4.99355 4.99600 5.01101 Beta virt. eigenvalues -- 5.03082 5.04653 5.05839 5.07563 5.09729 Beta virt. eigenvalues -- 5.10534 5.12332 5.12947 5.15449 5.16490 Beta virt. eigenvalues -- 5.18592 5.19299 5.19944 5.22368 5.23030 Beta virt. eigenvalues -- 5.24833 5.26000 5.26864 5.29656 5.30939 Beta virt. eigenvalues -- 5.32582 5.34840 5.36716 5.41980 5.43075 Beta virt. eigenvalues -- 5.43864 5.48126 5.50846 5.52056 5.55022 Beta virt. eigenvalues -- 5.56429 5.58857 5.60584 5.63070 5.65460 Beta virt. eigenvalues -- 5.67975 5.71298 5.76642 5.80450 5.83177 Beta virt. eigenvalues -- 5.85515 5.89203 5.90262 5.91729 5.94126 Beta virt. eigenvalues -- 5.95387 5.99800 6.01310 6.02660 6.03853 Beta virt. eigenvalues -- 6.07833 6.13829 6.20590 6.25558 6.27406 Beta virt. eigenvalues -- 6.28334 6.31621 6.32962 6.34928 6.35928 Beta virt. eigenvalues -- 6.40572 6.42598 6.47577 6.48620 6.53599 Beta virt. eigenvalues -- 6.55096 6.56981 6.57462 6.61114 6.62051 Beta virt. eigenvalues -- 6.64417 6.65017 6.69256 6.70581 6.71311 Beta virt. eigenvalues -- 6.76012 6.81210 6.83860 6.84956 6.85853 Beta virt. eigenvalues -- 6.89180 6.90501 6.92554 6.93095 6.95640 Beta virt. eigenvalues -- 6.99834 7.02476 7.05549 7.08469 7.13992 Beta virt. eigenvalues -- 7.15581 7.17207 7.20984 7.21398 7.27526 Beta virt. eigenvalues -- 7.31387 7.36522 7.46710 7.47987 7.53305 Beta virt. eigenvalues -- 7.67348 7.76616 7.83596 7.93820 8.11086 Beta virt. eigenvalues -- 8.29101 8.32817 13.28655 14.57079 15.02975 Beta virt. eigenvalues -- 15.34959 16.99454 17.32726 17.35549 17.96070 Beta virt. eigenvalues -- 19.06905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369855 0.409425 0.005817 -0.015882 0.010604 -0.000009 2 C 0.409425 6.286922 0.390997 0.457906 -0.334889 -0.165348 3 H 0.005817 0.390997 0.393572 -0.005811 -0.021339 -0.003685 4 H -0.015882 0.457906 -0.005811 0.403122 -0.056621 -0.043326 5 C 0.010604 -0.334889 -0.021339 -0.056621 5.722459 0.368785 6 H -0.000009 -0.165348 -0.003685 -0.043326 0.368785 0.718556 7 C -0.008557 0.040143 -0.004786 0.002053 -0.116172 -0.096425 8 H -0.002108 -0.058147 -0.021693 -0.005652 -0.014478 0.039612 9 H -0.017225 -0.003410 -0.005039 0.004624 -0.000668 -0.042008 10 C 0.003241 0.004453 0.005915 -0.003211 0.027016 0.000595 11 H 0.000050 0.013806 0.001906 0.000382 -0.004708 -0.009712 12 C 0.001547 -0.007904 -0.000062 -0.000548 -0.032147 0.007531 13 H 0.000873 0.003996 0.000167 0.000095 0.000241 0.009061 14 H -0.000386 -0.002629 -0.000550 0.000268 -0.010741 -0.010514 15 H 0.000055 -0.000383 -0.000031 -0.000032 -0.002110 -0.001058 16 O 0.000508 0.062373 0.006838 0.005325 -0.092105 -0.044575 17 O 0.003065 0.040314 0.004916 -0.028375 -0.137521 0.044644 18 H -0.001073 -0.016778 -0.000270 0.000401 -0.001529 0.026926 19 O -0.000170 -0.007404 -0.000854 -0.000541 -0.002068 0.000393 20 O 0.000467 0.006727 0.000879 0.000472 -0.008048 -0.000866 7 8 9 10 11 12 1 H -0.008557 -0.002108 -0.017225 0.003241 0.000050 0.001547 2 C 0.040143 -0.058147 -0.003410 0.004453 0.013806 -0.007904 3 H -0.004786 -0.021693 -0.005039 0.005915 0.001906 -0.000062 4 H 0.002053 -0.005652 0.004624 -0.003211 0.000382 -0.000548 5 C -0.116172 -0.014478 -0.000668 0.027016 -0.004708 -0.032147 6 H -0.096425 0.039612 -0.042008 0.000595 -0.009712 0.007531 7 C 5.932050 0.428001 0.268765 -0.167710 -0.056542 0.073399 8 H 0.428001 0.591829 -0.077352 -0.062959 -0.034929 0.031244 9 H 0.268765 -0.077352 0.689185 -0.058340 0.016408 -0.089029 10 C -0.167710 -0.062959 -0.058340 6.164942 0.287336 -0.194257 11 H -0.056542 -0.034929 0.016408 0.287336 0.592480 -0.085690 12 C 0.073399 0.031244 -0.089029 -0.194257 -0.085690 6.106768 13 H -0.005524 0.001163 -0.036322 -0.050348 0.000547 0.398627 14 H -0.000495 0.003002 0.013046 0.031544 -0.002212 0.301606 15 H 0.015031 0.001738 -0.006195 -0.064782 -0.026063 0.476979 16 O 0.058469 -0.010576 -0.003212 -0.035915 -0.030081 0.007203 17 O -0.020993 -0.007626 0.000780 -0.004140 0.000193 -0.000960 18 H 0.005245 0.000474 0.000383 -0.002561 -0.000859 0.003030 19 O 0.107030 -0.001087 0.022398 -0.294147 -0.025530 0.044437 20 O 0.015392 -0.004201 -0.026375 -0.071315 -0.002640 0.009835 13 14 15 16 17 18 1 H 0.000873 -0.000386 0.000055 0.000508 0.003065 -0.001073 2 C 0.003996 -0.002629 -0.000383 0.062373 0.040314 -0.016778 3 H 0.000167 -0.000550 -0.000031 0.006838 0.004916 -0.000270 4 H 0.000095 0.000268 -0.000032 0.005325 -0.028375 0.000401 5 C 0.000241 -0.010741 -0.002110 -0.092105 -0.137521 -0.001529 6 H 0.009061 -0.010514 -0.001058 -0.044575 0.044644 0.026926 7 C -0.005524 -0.000495 0.015031 0.058469 -0.020993 0.005245 8 H 0.001163 0.003002 0.001738 -0.010576 -0.007626 0.000474 9 H -0.036322 0.013046 -0.006195 -0.003212 0.000780 0.000383 10 C -0.050348 0.031544 -0.064782 -0.035915 -0.004140 -0.002561 11 H 0.000547 -0.002212 -0.026063 -0.030081 0.000193 -0.000859 12 C 0.398627 0.301606 0.476979 0.007203 -0.000960 0.003030 13 H 0.404465 -0.041732 0.010766 -0.002593 -0.000271 -0.000159 14 H -0.041732 0.386172 -0.020749 0.015903 -0.002431 0.000599 15 H 0.010766 -0.020749 0.418918 0.001048 -0.000252 0.000057 16 O -0.002593 0.015903 0.001048 8.647913 -0.124215 0.018475 17 O -0.000271 -0.002431 -0.000252 -0.124215 8.377095 0.168235 18 H -0.000159 0.000599 0.000057 0.018475 0.168235 0.628339 19 O 0.008715 -0.003007 0.004188 0.008578 0.000328 0.000045 20 O 0.022678 -0.003106 0.003508 -0.001234 0.000070 0.000042 19 20 1 H -0.000170 0.000467 2 C -0.007404 0.006727 3 H -0.000854 0.000879 4 H -0.000541 0.000472 5 C -0.002068 -0.008048 6 H 0.000393 -0.000866 7 C 0.107030 0.015392 8 H -0.001087 -0.004201 9 H 0.022398 -0.026375 10 C -0.294147 -0.071315 11 H -0.025530 -0.002640 12 C 0.044437 0.009835 13 H 0.008715 0.022678 14 H -0.003007 -0.003106 15 H 0.004188 0.003508 16 O 0.008578 -0.001234 17 O 0.000328 0.000070 18 H 0.000045 0.000042 19 O 8.633098 -0.229776 20 O -0.229776 8.653708 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001627 -0.002732 -0.001374 -0.002303 0.001017 0.001047 2 C -0.002732 0.018319 0.006245 0.005874 -0.007507 -0.012229 3 H -0.001374 0.006245 0.004642 0.002525 -0.004680 -0.002554 4 H -0.002303 0.005874 0.002525 0.006333 -0.004381 -0.005202 5 C 0.001017 -0.007507 -0.004680 -0.004381 0.013890 -0.003703 6 H 0.001047 -0.012229 -0.002554 -0.005202 -0.003703 0.016973 7 C 0.001270 0.014620 0.001729 0.000031 -0.008038 -0.009390 8 H 0.000547 -0.010531 -0.003392 -0.001679 0.004495 0.006622 9 H 0.000876 -0.015690 -0.004234 -0.002411 0.028135 0.012758 10 C 0.000190 0.001593 0.000259 -0.000039 -0.010691 0.000602 11 H -0.000097 -0.002322 -0.000186 -0.000200 0.001595 0.002220 12 C 0.000038 0.001459 0.000044 0.000224 -0.007460 -0.005207 13 H 0.000102 0.001415 0.000136 0.000159 -0.007230 -0.003506 14 H -0.000077 -0.001201 -0.000047 -0.000089 0.007223 0.004246 15 H 0.000061 0.000859 0.000048 0.000084 -0.004886 -0.001865 16 O -0.000166 0.001763 0.000584 0.000705 -0.000715 -0.001299 17 O -0.000059 0.000777 0.000220 0.000539 0.000466 -0.000660 18 H 0.000002 -0.000185 -0.000026 -0.000089 -0.000024 0.000269 19 O -0.000069 -0.002238 -0.000452 -0.000151 0.004741 0.000545 20 O 0.000110 0.001736 0.000326 0.000097 -0.003024 -0.000215 7 8 9 10 11 12 1 H 0.001270 0.000547 0.000876 0.000190 -0.000097 0.000038 2 C 0.014620 -0.010531 -0.015690 0.001593 -0.002322 0.001459 3 H 0.001729 -0.003392 -0.004234 0.000259 -0.000186 0.000044 4 H 0.000031 -0.001679 -0.002411 -0.000039 -0.000200 0.000224 5 C -0.008038 0.004495 0.028135 -0.010691 0.001595 -0.007460 6 H -0.009390 0.006622 0.012758 0.000602 0.002220 -0.005207 7 C 0.103484 -0.046314 -0.054697 0.019555 -0.013836 0.008785 8 H -0.046314 0.030555 0.016600 0.000386 0.007031 -0.001848 9 H -0.054697 0.016600 0.032673 -0.014892 0.005353 0.000017 10 C 0.019555 0.000386 -0.014892 -0.025225 -0.003903 0.011974 11 H -0.013836 0.007031 0.005353 -0.003903 0.010868 -0.004591 12 C 0.008785 -0.001848 0.000017 0.011974 -0.004591 0.005652 13 H 0.007223 -0.001455 -0.002972 0.005140 -0.003399 -0.000623 14 H -0.010125 0.000875 0.001262 -0.000797 0.005300 0.001616 15 H 0.006861 -0.001260 -0.001653 -0.005649 -0.006530 0.000639 16 O 0.001759 -0.001402 -0.001327 -0.000798 -0.000294 0.000638 17 O -0.000460 -0.000508 -0.000510 0.000061 -0.000152 0.000265 18 H 0.000021 0.000038 0.000035 0.000039 0.000025 -0.000043 19 O -0.028938 0.016050 0.008520 -0.018070 0.002960 -0.000363 20 O 0.015794 -0.013174 -0.008652 0.030119 0.001405 -0.006255 13 14 15 16 17 18 1 H 0.000102 -0.000077 0.000061 -0.000166 -0.000059 0.000002 2 C 0.001415 -0.001201 0.000859 0.001763 0.000777 -0.000185 3 H 0.000136 -0.000047 0.000048 0.000584 0.000220 -0.000026 4 H 0.000159 -0.000089 0.000084 0.000705 0.000539 -0.000089 5 C -0.007230 0.007223 -0.004886 -0.000715 0.000466 -0.000024 6 H -0.003506 0.004246 -0.001865 -0.001299 -0.000660 0.000269 7 C 0.007223 -0.010125 0.006861 0.001759 -0.000460 0.000021 8 H -0.001455 0.000875 -0.001260 -0.001402 -0.000508 0.000038 9 H -0.002972 0.001262 -0.001653 -0.001327 -0.000510 0.000035 10 C 0.005140 -0.000797 -0.005649 -0.000798 0.000061 0.000039 11 H -0.003399 0.005300 -0.006530 -0.000294 -0.000152 0.000025 12 C -0.000623 0.001616 0.000639 0.000638 0.000265 -0.000043 13 H 0.002700 -0.001698 0.005592 0.000412 0.000112 -0.000009 14 H -0.001698 0.002184 -0.009205 -0.000520 -0.000271 0.000011 15 H 0.005592 -0.009205 0.015745 0.000298 0.000104 -0.000009 16 O 0.000412 -0.000520 0.000298 0.000335 0.000458 -0.000054 17 O 0.000112 -0.000271 0.000104 0.000458 -0.000359 -0.000037 18 H -0.000009 0.000011 -0.000009 -0.000054 -0.000037 0.000022 19 O 0.003329 -0.002542 0.009264 -0.000369 -0.000065 0.000003 20 O -0.008817 0.003506 -0.009163 0.000213 0.000007 -0.000007 19 20 1 H -0.000069 0.000110 2 C -0.002238 0.001736 3 H -0.000452 0.000326 4 H -0.000151 0.000097 5 C 0.004741 -0.003024 6 H 0.000545 -0.000215 7 C -0.028938 0.015794 8 H 0.016050 -0.013174 9 H 0.008520 -0.008652 10 C -0.018070 0.030119 11 H 0.002960 0.001405 12 C -0.000363 -0.006255 13 H 0.003329 -0.008817 14 H -0.002542 0.003506 15 H 0.009264 -0.009163 16 O -0.000369 0.000213 17 O -0.000065 0.000007 18 H 0.000003 -0.000007 19 O 0.456957 -0.157891 20 O -0.157891 0.862151 Mulliken charges and spin densities: 1 2 1 H 0.239903 0.000011 2 C -1.120170 0.000026 3 H 0.253115 -0.000187 4 H 0.285351 0.000028 5 C 0.706039 -0.000776 6 H 0.201421 -0.000548 7 C -0.468373 0.009336 8 H 0.203747 0.001637 9 H 0.349586 -0.000806 10 C 0.484645 -0.010146 11 H 0.365859 0.001248 12 C -1.051608 0.004962 13 H 0.275556 -0.003388 14 H 0.346412 -0.000348 15 H 0.189367 -0.000667 16 O -0.488126 0.000223 17 O -0.312855 -0.000071 18 H 0.170979 -0.000019 19 O -0.264627 0.291219 20 O -0.366217 0.708267 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.341802 -0.000122 5 C 0.907460 -0.001324 7 C 0.084959 0.010167 10 C 0.850503 -0.008899 12 C -0.240274 0.000560 16 O -0.488126 0.000223 17 O -0.141876 -0.000090 19 O -0.264627 0.291219 20 O -0.366217 0.708267 Electronic spatial extent (au): = 1607.6304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8524 Y= -1.5963 Z= 1.4141 Tot= 2.8248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4458 YY= -48.2678 ZZ= -55.1429 XY= 1.1916 XZ= 0.2039 YZ= -0.0714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4936 YY= 8.6844 ZZ= 1.8093 XY= 1.1916 XZ= 0.2039 YZ= -0.0714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.5702 YYY= -17.6729 ZZZ= -4.5998 XYY= 13.3623 XXY= -19.4076 XXZ= 7.1505 XZZ= -2.2301 YZZ= -0.0091 YYZ= -3.2393 XYZ= 0.6250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1520.9313 YYYY= -368.8401 ZZZZ= -189.7387 XXXY= -14.9464 XXXZ= -5.2661 YYYX= -56.2756 YYYZ= 7.0997 ZZZX= -0.2841 ZZZY= 3.3218 XXYY= -255.4906 XXZZ= -270.0604 YYZZ= -94.2681 XXYZ= 1.8238 YYXZ= -4.3372 ZZXY= -6.6930 N-N= 4.887724163041D+02 E-N=-2.144272898049D+03 KE= 4.946825729793D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02343 0.00836 0.00782 2 C(13) 0.00051 0.56836 0.20280 0.18958 3 H(1) -0.00001 -0.03338 -0.01191 -0.01113 4 H(1) 0.00009 0.39395 0.14057 0.13141 5 C(13) -0.00100 -1.12335 -0.40084 -0.37471 6 H(1) 0.00001 0.04824 0.01721 0.01609 7 C(13) 0.00345 3.87973 1.38439 1.29414 8 H(1) -0.00024 -1.07188 -0.38247 -0.35754 9 H(1) -0.00010 -0.43744 -0.15609 -0.14592 10 C(13) -0.00964 -10.83631 -3.86666 -3.61460 11 H(1) -0.00035 -1.55729 -0.55568 -0.51946 12 C(13) 0.00326 3.66207 1.30672 1.22153 13 H(1) -0.00003 -0.15427 -0.05505 -0.05146 14 H(1) -0.00045 -2.00028 -0.71375 -0.66722 15 H(1) -0.00026 -1.15500 -0.41213 -0.38527 16 O(17) -0.00005 0.02993 0.01068 0.00999 17 O(17) -0.00006 0.03861 0.01378 0.01288 18 H(1) 0.00000 0.00059 0.00021 0.00020 19 O(17) 0.04040 -24.49036 -8.73877 -8.16910 20 O(17) 0.03850 -23.33589 -8.32683 -7.78402 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001455 -0.000638 -0.000818 2 Atom 0.002301 -0.000929 -0.001372 3 Atom 0.001693 -0.000690 -0.001003 4 Atom 0.001232 -0.000607 -0.000625 5 Atom 0.003887 -0.001981 -0.001905 6 Atom 0.002508 -0.001516 -0.000992 7 Atom 0.007814 0.003362 -0.011176 8 Atom 0.008002 -0.003684 -0.004318 9 Atom 0.010758 -0.005691 -0.005067 10 Atom 0.010192 -0.003792 -0.006400 11 Atom 0.007586 0.000372 -0.007958 12 Atom -0.007682 -0.005416 0.013098 13 Atom -0.002469 -0.002427 0.004896 14 Atom 0.001334 -0.000407 -0.000927 15 Atom -0.004414 0.006587 -0.002173 16 Atom 0.002700 -0.001383 -0.001317 17 Atom 0.000754 -0.000329 -0.000424 18 Atom 0.000943 -0.000344 -0.000598 19 Atom -0.269894 0.652628 -0.382734 20 Atom -0.571824 1.243321 -0.671497 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001011 0.000826 0.000419 2 Atom 0.001193 0.000437 0.000141 3 Atom 0.000964 -0.000176 -0.000089 4 Atom 0.000235 0.000322 0.000032 5 Atom 0.000011 0.000626 0.000091 6 Atom -0.000647 0.001701 -0.000279 7 Atom 0.011086 0.006426 0.008689 8 Atom 0.004674 -0.003664 -0.001548 9 Atom 0.005017 0.005613 0.003222 10 Atom -0.007969 0.004329 -0.001922 11 Atom -0.010686 -0.003694 0.001535 12 Atom -0.006249 0.003144 -0.011591 13 Atom -0.005146 0.006873 -0.005896 14 Atom -0.003784 0.002597 -0.002413 15 Atom -0.002980 0.001602 -0.006221 16 Atom -0.001271 -0.000318 0.000670 17 Atom -0.000324 0.000028 -0.000025 18 Atom -0.000664 0.000024 -0.000010 19 Atom 0.854179 -0.447551 -0.841383 20 Atom 1.620445 -0.876263 -1.534006 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.617 -0.220 -0.206 -0.0109 -0.6152 0.7883 1 H(1) Bbb -0.0010 -0.531 -0.189 -0.177 -0.4701 0.6989 0.5390 Bcc 0.0022 1.148 0.410 0.383 0.8825 0.3647 0.2969 Baa -0.0014 -0.191 -0.068 -0.064 -0.1124 -0.0129 0.9936 2 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.3103 0.9504 -0.0227 Bcc 0.0027 0.368 0.131 0.123 0.9440 0.3109 0.1108 Baa -0.0010 -0.560 -0.200 -0.187 -0.2340 0.7734 0.5891 3 H(1) Bbb -0.0010 -0.532 -0.190 -0.178 0.2458 -0.5392 0.8055 Bcc 0.0020 1.092 0.390 0.364 0.9406 0.3333 -0.0639 Baa -0.0007 -0.363 -0.130 -0.121 -0.1830 0.1601 0.9700 4 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.0925 0.9795 -0.1792 Bcc 0.0013 0.702 0.250 0.234 0.9787 0.1225 0.1644 Baa -0.0021 -0.277 -0.099 -0.092 0.0707 0.7253 -0.6848 5 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 -0.0795 0.6885 0.7209 Bcc 0.0040 0.531 0.189 0.177 0.9943 0.0034 0.1063 Baa -0.0017 -0.900 -0.321 -0.300 -0.3393 0.2110 0.9167 6 H(1) Bbb -0.0016 -0.862 -0.308 -0.288 0.2112 0.9667 -0.1443 Bcc 0.0033 1.762 0.629 0.588 0.9167 -0.1446 0.3726 Baa -0.0153 -2.055 -0.733 -0.686 -0.0705 -0.3860 0.9198 7 C(13) Bbb -0.0051 -0.682 -0.244 -0.228 0.6978 -0.6780 -0.2311 Bcc 0.0204 2.738 0.977 0.913 0.7128 0.6255 0.3172 Baa -0.0056 -2.981 -1.064 -0.994 -0.0472 0.6977 0.7149 8 H(1) Bbb -0.0051 -2.723 -0.972 -0.908 0.4098 -0.6391 0.6508 Bcc 0.0107 5.705 2.036 1.903 0.9109 0.3237 -0.2557 Baa -0.0086 -4.597 -1.640 -1.533 0.0054 0.7361 -0.6768 9 H(1) Bbb -0.0056 -2.991 -1.067 -0.998 -0.4179 0.6166 0.6672 Bcc 0.0142 7.588 2.707 2.531 0.9085 0.2792 0.3110 Baa -0.0075 -1.003 -0.358 -0.334 -0.3588 -0.3187 0.8773 10 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 0.2837 0.8582 0.4278 Bcc 0.0149 1.994 0.711 0.665 0.8893 -0.4024 0.2175 Baa -0.0091 -4.830 -1.723 -1.611 0.3798 0.2875 0.8792 11 H(1) Bbb -0.0068 -3.651 -1.303 -1.218 0.4551 0.7694 -0.4482 Bcc 0.0159 8.481 3.026 2.829 0.8054 -0.5704 -0.1614 Baa -0.0142 -1.910 -0.682 -0.637 0.6018 0.7578 0.2521 12 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 0.7728 -0.4728 -0.4234 Bcc 0.0198 2.659 0.949 0.887 0.2017 -0.4497 0.8701 Baa -0.0077 -4.109 -1.466 -1.370 0.7847 0.6023 -0.1463 13 H(1) Bbb -0.0052 -2.777 -0.991 -0.926 -0.3850 0.6587 0.6465 Bcc 0.0129 6.886 2.457 2.297 0.4857 -0.4510 0.7488 Baa -0.0035 -1.865 -0.665 -0.622 0.5019 0.8230 0.2659 14 H(1) Bbb -0.0026 -1.401 -0.500 -0.467 -0.5199 0.0414 0.8532 Bcc 0.0061 3.266 1.165 1.089 0.6912 -0.5665 0.4487 Baa -0.0054 -2.887 -1.030 -0.963 -0.1964 0.4125 0.8896 15 H(1) Bbb -0.0052 -2.757 -0.984 -0.920 0.9555 0.2842 0.0792 Bcc 0.0106 5.644 2.014 1.883 -0.2201 0.8655 -0.4499 Baa -0.0021 0.155 0.055 0.052 0.1710 0.7965 -0.5799 16 O(17) Bbb -0.0010 0.070 0.025 0.024 0.2542 0.5330 0.8071 Bcc 0.0031 -0.226 -0.081 -0.075 0.9519 -0.2854 -0.1113 Baa -0.0004 0.032 0.011 0.011 0.1496 0.6185 0.7714 17 O(17) Bbb -0.0004 0.029 0.010 0.010 0.2222 0.7392 -0.6358 Bcc 0.0008 -0.061 -0.022 -0.020 0.9635 -0.2665 0.0268 Baa -0.0006 -0.334 -0.119 -0.111 0.3894 0.9209 0.0164 18 H(1) Bbb -0.0006 -0.319 -0.114 -0.107 -0.0194 -0.0096 0.9998 Bcc 0.0012 0.653 0.233 0.218 0.9208 -0.3897 0.0142 Baa -0.8586 62.127 22.169 20.723 -0.2112 0.5639 0.7984 19 O(17) Bbb -0.7571 54.785 19.549 18.274 0.8649 -0.2726 0.4214 Bcc 1.6157 -116.912 -41.717 -38.998 0.4552 0.7796 -0.4302 Baa -1.5357 111.123 39.651 37.067 -0.5397 0.6256 0.5633 20 O(17) Bbb -1.4993 108.487 38.711 36.187 0.7084 -0.0240 0.7054 Bcc 3.0350 -219.610 -78.362 -73.254 0.4548 0.7797 -0.4302 --------------------------------------------------------------------------------- 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 0.000965054 -0.002837272 -0.002871156 2 6 -0.000790095 -0.000531610 0.000093013 3 1 -0.000491333 -0.002221610 0.003102211 4 1 -0.003775767 0.000621172 -0.000833808 5 6 0.000804629 -0.003086240 -0.004255336 6 1 -0.000345217 0.001630089 -0.002646717 7 6 0.000647863 -0.000746342 0.000843703 8 1 0.000097639 -0.001926477 0.003142470 9 1 0.001366081 -0.002516103 -0.002044906 10 6 -0.004816480 0.002683852 -0.000690741 11 1 -0.000376238 0.001901026 0.002803559 12 6 0.000464928 0.000512581 -0.000799986 13 1 0.001434489 -0.001552619 -0.003022812 14 1 -0.002815424 0.001948265 -0.001572514 15 1 0.002732738 0.003119564 0.000162062 16 8 0.011834869 0.000278552 0.010128875 17 8 -0.017232336 -0.005738539 -0.005369880 18 1 0.001416958 0.011821787 0.000728557 19 8 -0.002473173 0.009861102 0.015080439 20 8 0.011350815 -0.013221177 -0.011977033 ------------------------------------------------------------------- Cartesian Forces: Max 0.017232336 RMS 0.005360752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021082896 RMS 0.003924088 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 --- 0.00326 0.00347 0.00416 0.00473 0.00494 Eigenvalues --- 0.00597 0.01166 0.03339 0.03611 0.04206 Eigenvalues --- 0.04621 0.04794 0.04944 0.05628 0.05632 Eigenvalues --- 0.05695 0.05757 0.07498 0.08152 0.08661 Eigenvalues --- 0.12443 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16403 0.17525 Eigenvalues --- 0.19549 0.19692 0.21992 0.25000 0.25000 Eigenvalues --- 0.29127 0.29270 0.29756 0.30162 0.33830 Eigenvalues --- 0.34009 0.34065 0.34114 0.34141 0.34232 Eigenvalues --- 0.34235 0.34256 0.34311 0.34415 0.34442 Eigenvalues --- 0.36894 0.39624 0.52569 0.61230 RFO step: Lambda=-3.72292543D-03 EMin= 3.26333010D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04242119 RMS(Int)= 0.00065081 Iteration 2 RMS(Cart)= 0.00072713 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07220 -0.00411 0.00000 -0.01194 -0.01194 2.06026 R2 2.07093 -0.00380 0.00000 -0.01100 -0.01100 2.05993 R3 2.06636 -0.00390 0.00000 -0.01120 -0.01120 2.05516 R4 2.88452 -0.00644 0.00000 -0.02136 -0.02136 2.86315 R5 2.07617 -0.00310 0.00000 -0.00906 -0.00906 2.06711 R6 2.89739 -0.00765 0.00000 -0.02593 -0.02593 2.87146 R7 2.72067 -0.00921 0.00000 -0.02303 -0.02303 2.69764 R8 2.07315 -0.00367 0.00000 -0.01068 -0.01068 2.06247 R9 2.07139 -0.00350 0.00000 -0.01014 -0.01014 2.06125 R10 2.89442 -0.00749 0.00000 -0.02527 -0.02527 2.86916 R11 2.06591 -0.00332 0.00000 -0.00955 -0.00955 2.05636 R12 2.87641 -0.00677 0.00000 -0.02218 -0.02218 2.85423 R13 2.80201 -0.00996 0.00000 -0.02877 -0.02877 2.77324 R14 2.06808 -0.00361 0.00000 -0.01041 -0.01041 2.05767 R15 2.06941 -0.00371 0.00000 -0.01072 -0.01072 2.05869 R16 2.06935 -0.00412 0.00000 -0.01191 -0.01191 2.05744 R17 2.76006 -0.01754 0.00000 -0.04708 -0.04708 2.71298 R18 1.84059 -0.01192 0.00000 -0.02251 -0.02251 1.81808 R19 2.49980 -0.02108 0.00000 -0.03422 -0.03422 2.46557 A1 1.89587 0.00056 0.00000 0.00231 0.00229 1.89816 A2 1.89011 0.00047 0.00000 0.00335 0.00335 1.89347 A3 1.92244 -0.00059 0.00000 -0.00393 -0.00394 1.91850 A4 1.89550 0.00056 0.00000 0.00403 0.00403 1.89953 A5 1.93139 -0.00073 0.00000 -0.00474 -0.00474 1.92665 A6 1.92760 -0.00021 0.00000 -0.00070 -0.00070 1.92690 A7 1.91523 0.00034 0.00000 0.00265 0.00264 1.91786 A8 1.96002 -0.00080 0.00000 -0.00555 -0.00555 1.95447 A9 1.94775 0.00034 0.00000 0.00197 0.00196 1.94971 A10 1.92933 0.00002 0.00000 -0.00215 -0.00215 1.92718 A11 1.88214 0.00000 0.00000 0.00383 0.00382 1.88596 A12 1.82648 0.00012 0.00000 -0.00057 -0.00057 1.82591 A13 1.90137 0.00085 0.00000 0.00425 0.00426 1.90562 A14 1.88495 0.00065 0.00000 0.00023 0.00019 1.88514 A15 2.00599 -0.00271 0.00000 -0.01392 -0.01393 1.99205 A16 1.87312 -0.00021 0.00000 0.00543 0.00542 1.87854 A17 1.89663 0.00084 0.00000 0.00430 0.00431 1.90094 A18 1.89750 0.00071 0.00000 0.00089 0.00084 1.89834 A19 1.92878 0.00053 0.00000 0.00203 0.00201 1.93078 A20 2.02255 -0.00172 0.00000 -0.01217 -0.01219 2.01037 A21 1.88892 0.00030 0.00000 -0.00028 -0.00030 1.88862 A22 1.93344 0.00038 0.00000 0.00127 0.00125 1.93469 A23 1.75889 0.00016 0.00000 0.01065 0.01064 1.76953 A24 1.91219 0.00063 0.00000 0.00166 0.00163 1.91382 A25 1.93727 -0.00081 0.00000 -0.00530 -0.00531 1.93195 A26 1.92019 -0.00072 0.00000 -0.00480 -0.00481 1.91538 A27 1.92617 -0.00034 0.00000 -0.00137 -0.00137 1.92480 A28 1.89805 0.00064 0.00000 0.00255 0.00253 1.90058 A29 1.89649 0.00069 0.00000 0.00493 0.00493 1.90142 A30 1.88456 0.00062 0.00000 0.00442 0.00442 1.88898 A31 1.87499 -0.00234 0.00000 -0.00922 -0.00922 1.86577 A32 1.74003 -0.00051 0.00000 -0.00312 -0.00312 1.73691 A33 1.96621 -0.00402 0.00000 -0.01586 -0.01586 1.95035 D1 -1.03777 0.00013 0.00000 -0.00073 -0.00072 -1.03850 D2 1.11547 -0.00015 0.00000 -0.00546 -0.00545 1.11002 D3 -3.12301 -0.00031 0.00000 -0.00851 -0.00851 -3.13152 D4 -3.13439 0.00030 0.00000 0.00199 0.00199 -3.13241 D5 -0.98115 0.00001 0.00000 -0.00274 -0.00274 -0.98389 D6 1.06356 -0.00014 0.00000 -0.00579 -0.00580 1.05776 D7 1.04927 0.00021 0.00000 0.00049 0.00049 1.04976 D8 -3.08067 -0.00008 0.00000 -0.00424 -0.00424 -3.08491 D9 -1.03597 -0.00023 0.00000 -0.00729 -0.00730 -1.04327 D10 0.99696 0.00027 0.00000 0.00003 0.00004 0.99700 D11 -1.03220 -0.00029 0.00000 -0.00878 -0.00877 -1.04097 D12 3.12961 0.00011 0.00000 -0.00081 -0.00082 3.12879 D13 -3.14090 0.00015 0.00000 -0.00206 -0.00205 3.14024 D14 1.11313 -0.00041 0.00000 -0.01087 -0.01086 1.10227 D15 -1.00825 -0.00001 0.00000 -0.00291 -0.00291 -1.01116 D16 -1.11885 0.00022 0.00000 0.00108 0.00108 -1.11777 D17 3.13518 -0.00033 0.00000 -0.00773 -0.00773 3.12745 D18 1.01380 0.00007 0.00000 0.00023 0.00022 1.01402 D19 1.13078 0.00059 0.00000 0.01350 0.01351 1.14429 D20 -0.97392 -0.00004 0.00000 0.00654 0.00654 -0.96739 D21 -3.02851 -0.00012 0.00000 0.00752 0.00752 -3.02099 D22 -1.14810 0.00012 0.00000 -0.01192 -0.01192 -1.16002 D23 1.06934 -0.00031 0.00000 -0.01851 -0.01851 1.05083 D24 -3.05879 -0.00047 0.00000 -0.02524 -0.02522 -3.08401 D25 0.98711 -0.00002 0.00000 -0.01276 -0.01277 0.97434 D26 -3.07864 -0.00045 0.00000 -0.01935 -0.01936 -3.09800 D27 -0.92358 -0.00061 0.00000 -0.02608 -0.02607 -0.94966 D28 3.02055 0.00058 0.00000 -0.00346 -0.00347 3.01708 D29 -1.04520 0.00014 0.00000 -0.01005 -0.01006 -1.05526 D30 1.10986 -0.00002 0.00000 -0.01678 -0.01677 1.09308 D31 0.95214 -0.00012 0.00000 -0.00513 -0.00513 0.94701 D32 -1.14952 0.00008 0.00000 -0.00173 -0.00174 -1.15126 D33 3.05581 -0.00002 0.00000 -0.00333 -0.00333 3.05248 D34 -3.11594 -0.00049 0.00000 -0.01138 -0.01137 -3.12731 D35 1.06558 -0.00028 0.00000 -0.00798 -0.00798 1.05760 D36 -1.01227 -0.00038 0.00000 -0.00958 -0.00957 -1.02184 D37 -1.19071 0.00023 0.00000 0.00284 0.00284 -1.18787 D38 2.99081 0.00044 0.00000 0.00624 0.00623 2.99704 D39 0.91296 0.00034 0.00000 0.00464 0.00464 0.91760 D40 -1.13338 0.00079 0.00000 0.00891 0.00892 -1.12446 D41 3.12541 0.00001 0.00000 0.00185 0.00186 3.12727 D42 1.08688 -0.00074 0.00000 -0.00551 -0.00553 1.08136 D43 2.20756 -0.00071 0.00000 -0.08236 -0.08236 2.12519 Item Value Threshold Converged? Maximum Force 0.021083 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.174871 0.001800 NO RMS Displacement 0.042292 0.001200 NO Predicted change in Energy=-1.899682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.648184 2.297864 1.163711 2 6 0 2.038243 1.622881 0.401559 3 1 0 2.052873 2.145327 -0.555042 4 1 0 3.056929 1.352140 0.669373 5 6 0 1.168489 0.385376 0.313896 6 1 0 1.152133 -0.127113 1.280144 7 6 0 -0.245204 0.714415 -0.135680 8 1 0 -0.205322 1.225535 -1.099185 9 1 0 -0.676685 1.407015 0.588128 10 6 0 -1.155297 -0.494782 -0.257260 11 1 0 -0.820857 -1.146933 -1.061615 12 6 0 -1.359459 -1.276482 1.018886 13 1 0 -1.707839 -0.624168 1.818112 14 1 0 -0.419867 -1.736307 1.323101 15 1 0 -2.091333 -2.067515 0.863950 16 8 0 1.653565 -0.532677 -0.665759 17 8 0 2.927797 -1.003759 -0.201540 18 1 0 2.746492 -1.948085 -0.170181 19 8 0 -2.453002 -0.042177 -0.771812 20 8 0 -3.052319 0.758950 0.065639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090240 0.000000 3 H 1.772330 1.090069 0.000000 4 H 1.767294 1.087541 1.771008 0.000000 5 C 2.147068 1.515116 2.152816 2.151094 0.000000 6 H 2.477930 2.149321 3.056668 2.487866 1.093868 7 C 2.789380 2.515565 2.739440 3.458162 1.519510 8 H 3.115457 2.728315 2.498310 3.712965 2.142433 9 H 2.555371 2.729879 3.049988 3.734901 2.126879 10 C 4.204467 3.888090 4.165478 4.691761 2.549682 11 H 4.786947 4.241132 4.399309 4.927364 2.863127 12 C 4.673633 4.509077 5.082326 5.151340 3.106333 13 H 4.497710 4.592274 5.238790 5.284733 3.399280 14 H 4.536163 4.263295 4.970810 4.696166 2.836002 15 H 5.755900 5.557538 6.077502 6.183568 4.116513 16 O 3.370305 2.435894 2.709873 2.702693 1.427531 17 O 3.795002 2.838005 3.287430 2.515040 2.300117 18 H 4.584063 3.685146 4.169562 3.419460 2.858228 19 O 5.103114 4.931583 5.013490 5.863487 3.804834 20 O 5.066433 5.174267 5.326375 6.167600 4.244574 6 7 8 9 10 6 H 0.000000 7 C 2.159925 0.000000 8 H 3.055085 1.091410 0.000000 9 H 2.485359 1.090764 1.761290 0.000000 10 C 2.796968 1.518292 2.137939 2.135552 0.000000 11 H 3.227470 2.157162 2.451305 3.043860 1.088180 12 C 2.774419 2.557002 3.475392 2.802300 1.510392 13 H 2.952273 2.783596 3.766906 2.588792 2.151561 14 H 2.250008 2.857374 3.832233 3.238304 2.140043 15 H 3.802428 3.485196 4.272601 3.761604 2.146338 16 O 2.049989 2.332712 2.595115 3.280960 2.838664 17 O 2.473232 3.608933 3.948664 4.407686 4.115072 18 H 2.821589 4.005040 4.432619 4.852820 4.164568 19 O 4.149065 2.418981 2.601218 2.665501 1.467534 20 O 4.465148 2.814677 3.111256 2.517264 2.296694 11 12 13 14 15 11 H 0.000000 12 C 2.152988 0.000000 13 H 3.058242 1.088873 0.000000 14 H 2.488981 1.089412 1.772219 0.000000 15 H 2.483825 1.088751 1.772215 1.764743 0.000000 16 O 2.580073 3.531230 4.180552 3.115029 4.326662 17 O 3.848719 4.465913 5.070720 3.750735 5.240087 18 H 3.763307 4.327097 5.054417 3.507217 4.948560 19 O 1.992076 2.434327 2.757116 3.375260 2.628406 20 O 3.143646 2.813794 2.606109 3.838922 3.090259 16 17 18 19 20 16 O 0.000000 17 O 1.435648 0.000000 18 H 1.855658 0.962084 0.000000 19 O 4.137116 5.495712 5.570385 0.000000 20 O 4.934429 6.240218 6.403894 1.304726 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 1.644847 2.304865 1.152151 2 6 0 2.036004 1.627471 0.392705 3 1 0 2.050567 2.146380 -0.565821 4 1 0 3.054839 1.358802 0.662034 5 6 0 1.167599 0.388732 0.309196 6 1 0 1.151295 -0.120186 1.277331 7 6 0 -0.246212 0.714607 -0.142307 8 1 0 -0.206380 1.222190 -1.107682 9 1 0 -0.678789 1.409430 0.578709 10 6 0 -1.154967 -0.495994 -0.259858 11 1 0 -0.819433 -1.150770 -1.061620 12 6 0 -1.358951 -1.273170 1.019077 13 1 0 -1.708423 -0.618264 1.815702 14 1 0 -0.419029 -1.730870 1.325468 15 1 0 -2.089912 -2.065545 0.866709 16 8 0 1.654139 -0.532437 -0.666802 17 8 0 2.928632 -1.000447 -0.200198 18 1 0 2.748308 -1.944841 -0.165427 19 8 0 -2.452889 -0.046672 -0.776738 20 8 0 -3.053474 0.756922 0.057434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0466900 0.8262992 0.7374241 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 494.7566398810 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 = 494.7446724677 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000549 -0.001380 -0.000125 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865098513 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0058 = 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 0.000098408 0.000080063 -0.000092302 2 6 0.000640197 0.000141557 0.000595078 3 1 0.000005300 0.000022474 0.000002979 4 1 0.000097069 0.000394669 0.000055362 5 6 -0.001284273 -0.000388135 -0.003383267 6 1 0.000110461 0.000242653 0.000275866 7 6 0.000283273 0.000637788 0.001051105 8 1 0.000269685 0.000211464 0.000049968 9 1 -0.000294732 -0.000075727 -0.000316715 10 6 -0.002832494 0.000580908 -0.002438442 11 1 0.000598630 -0.000177013 0.000181325 12 6 0.000314554 -0.001054759 0.000537075 13 1 0.000141357 -0.000101641 0.000067539 14 1 -0.000474445 -0.000270562 0.000065013 15 1 0.000011972 -0.000103652 0.000298005 16 8 0.005443467 0.001178640 0.004350013 17 8 -0.005114975 -0.001738792 -0.003448315 18 1 0.002157232 0.000066057 0.000825445 19 8 -0.000344277 0.002550416 0.004956550 20 8 0.000173590 -0.002196407 -0.003632282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005443467 RMS 0.001725012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005521154 RMS 0.001104350 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= -1.87D-03 DEPred=-1.90D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.3020D-01 Trust test= 9.84D-01 RLast= 1.43D-01 DXMaxT set to 4.30D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00348 0.00416 0.00472 0.00495 Eigenvalues --- 0.00597 0.01166 0.03421 0.03688 0.04229 Eigenvalues --- 0.04673 0.04837 0.04988 0.05663 0.05672 Eigenvalues --- 0.05727 0.05795 0.07460 0.08039 0.08520 Eigenvalues --- 0.12340 0.15681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16140 0.16335 0.17369 Eigenvalues --- 0.19498 0.19707 0.22140 0.24066 0.25061 Eigenvalues --- 0.29190 0.29530 0.29975 0.31190 0.33840 Eigenvalues --- 0.34017 0.34078 0.34120 0.34154 0.34224 Eigenvalues --- 0.34239 0.34306 0.34394 0.34430 0.35350 Eigenvalues --- 0.37231 0.40498 0.52445 0.58223 RFO step: Lambda=-5.31944877D-04 EMin= 3.26016394D-03 Quartic linear search produced a step of -0.01368. Iteration 1 RMS(Cart)= 0.02151435 RMS(Int)= 0.00039822 Iteration 2 RMS(Cart)= 0.00041792 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 -0.00005 0.00016 -0.00196 -0.00180 2.05845 R2 2.05993 0.00001 0.00015 -0.00166 -0.00151 2.05843 R3 2.05516 0.00001 0.00015 -0.00169 -0.00153 2.05362 R4 2.86315 0.00104 0.00029 0.00017 0.00046 2.86361 R5 2.06711 0.00013 0.00012 -0.00101 -0.00088 2.06623 R6 2.87146 0.00176 0.00035 0.00200 0.00236 2.87382 R7 2.69764 -0.00002 0.00032 -0.00357 -0.00325 2.69439 R8 2.06247 0.00006 0.00015 -0.00144 -0.00130 2.06117 R9 2.06125 -0.00014 0.00014 -0.00195 -0.00182 2.05943 R10 2.86916 0.00206 0.00035 0.00306 0.00340 2.87256 R11 2.05636 0.00016 0.00013 -0.00101 -0.00088 2.05548 R12 2.85423 0.00161 0.00030 0.00186 0.00216 2.85639 R13 2.77324 -0.00020 0.00039 -0.00497 -0.00458 2.76866 R14 2.05767 -0.00006 0.00014 -0.00175 -0.00161 2.05606 R15 2.05869 -0.00028 0.00015 -0.00243 -0.00229 2.05641 R16 2.05744 0.00003 0.00016 -0.00174 -0.00158 2.05586 R17 2.71298 -0.00292 0.00064 -0.01498 -0.01433 2.69865 R18 1.81808 -0.00044 0.00031 -0.00426 -0.00395 1.81412 R19 2.46557 -0.00376 0.00047 -0.01126 -0.01079 2.45478 A1 1.89816 -0.00009 -0.00003 -0.00102 -0.00105 1.89711 A2 1.89347 -0.00029 -0.00005 -0.00085 -0.00089 1.89257 A3 1.91850 0.00010 0.00005 -0.00021 -0.00016 1.91835 A4 1.89953 -0.00020 -0.00006 -0.00023 -0.00029 1.89924 A5 1.92665 -0.00011 0.00006 -0.00160 -0.00154 1.92511 A6 1.92690 0.00058 0.00001 0.00385 0.00386 1.93076 A7 1.91786 -0.00004 -0.00004 -0.00538 -0.00542 1.91244 A8 1.95447 -0.00023 0.00008 -0.00023 -0.00019 1.95428 A9 1.94971 -0.00032 -0.00003 0.00134 0.00129 1.95100 A10 1.92718 -0.00021 0.00003 -0.00386 -0.00384 1.92334 A11 1.88596 -0.00020 -0.00005 -0.00144 -0.00149 1.88447 A12 1.82591 0.00104 0.00001 0.01014 0.01014 1.83605 A13 1.90562 -0.00079 -0.00006 -0.00440 -0.00446 1.90116 A14 1.88514 -0.00016 0.00000 0.00216 0.00216 1.88730 A15 1.99205 0.00169 0.00019 0.00646 0.00665 1.99870 A16 1.87854 0.00017 -0.00007 -0.00204 -0.00212 1.87642 A17 1.90094 -0.00029 -0.00006 -0.00053 -0.00058 1.90036 A18 1.89834 -0.00068 -0.00001 -0.00208 -0.00210 1.89624 A19 1.93078 -0.00045 -0.00003 -0.00619 -0.00623 1.92456 A20 2.01037 0.00057 0.00017 0.00231 0.00245 2.01282 A21 1.88862 0.00034 0.00000 0.00611 0.00610 1.89473 A22 1.93469 -0.00031 -0.00002 -0.00634 -0.00636 1.92832 A23 1.76953 0.00012 -0.00015 0.00206 0.00193 1.77147 A24 1.91382 -0.00031 -0.00002 0.00248 0.00243 1.91625 A25 1.93195 0.00004 0.00007 -0.00038 -0.00031 1.93164 A26 1.91538 0.00044 0.00007 0.00195 0.00202 1.91740 A27 1.92480 0.00033 0.00002 0.00163 0.00165 1.92645 A28 1.90058 -0.00021 -0.00003 -0.00056 -0.00060 1.89998 A29 1.90142 -0.00019 -0.00007 -0.00035 -0.00042 1.90101 A30 1.88898 -0.00043 -0.00006 -0.00238 -0.00244 1.88653 A31 1.86577 0.00552 0.00013 0.02031 0.02043 1.88621 A32 1.73691 0.00412 0.00004 0.02479 0.02483 1.76174 A33 1.95035 0.00487 0.00022 0.01675 0.01696 1.96731 D1 -1.03850 -0.00009 0.00001 -0.00498 -0.00497 -1.04347 D2 1.11002 -0.00055 0.00007 -0.01395 -0.01387 1.09615 D3 -3.13152 0.00040 0.00012 -0.00044 -0.00033 -3.13185 D4 -3.13241 0.00002 -0.00003 -0.00257 -0.00260 -3.13501 D5 -0.98389 -0.00043 0.00004 -0.01154 -0.01150 -0.99539 D6 1.05776 0.00051 0.00008 0.00197 0.00204 1.05980 D7 1.04976 -0.00003 -0.00001 -0.00374 -0.00374 1.04601 D8 -3.08491 -0.00049 0.00006 -0.01271 -0.01265 -3.09756 D9 -1.04327 0.00046 0.00010 0.00080 0.00090 -1.04237 D10 0.99700 -0.00007 0.00000 -0.01271 -0.01271 0.98429 D11 -1.04097 0.00024 0.00012 -0.00911 -0.00898 -1.04995 D12 3.12879 0.00013 0.00001 -0.01222 -0.01221 3.11658 D13 3.14024 -0.00043 0.00003 -0.02258 -0.02254 3.11769 D14 1.10227 -0.00012 0.00015 -0.01897 -0.01882 1.08345 D15 -1.01116 -0.00024 0.00004 -0.02208 -0.02205 -1.03321 D16 -1.11777 -0.00020 -0.00001 -0.02059 -0.02061 -1.13838 D17 3.12745 0.00011 0.00011 -0.01699 -0.01689 3.11056 D18 1.01402 -0.00001 0.00000 -0.02010 -0.02012 0.99390 D19 1.14429 -0.00017 -0.00018 -0.00086 -0.00106 1.14323 D20 -0.96739 0.00022 -0.00009 0.00594 0.00585 -0.96153 D21 -3.02099 0.00003 -0.00010 0.00594 0.00584 -3.01515 D22 -1.16002 0.00030 0.00016 0.00040 0.00055 -1.15946 D23 1.05083 -0.00004 0.00025 -0.01179 -0.01154 1.03929 D24 -3.08401 0.00021 0.00035 -0.00218 -0.00183 -3.08584 D25 0.97434 0.00021 0.00017 -0.00125 -0.00108 0.97326 D26 -3.09800 -0.00013 0.00026 -0.01343 -0.01317 -3.11117 D27 -0.94966 0.00012 0.00036 -0.00383 -0.00346 -0.95312 D28 3.01708 -0.00012 0.00005 -0.00514 -0.00510 3.01198 D29 -1.05526 -0.00047 0.00014 -0.01732 -0.01719 -1.07244 D30 1.09308 -0.00022 0.00023 -0.00772 -0.00748 1.08561 D31 0.94701 0.00026 0.00007 -0.00995 -0.00988 0.93713 D32 -1.15126 0.00021 0.00002 -0.01027 -0.01025 -1.16151 D33 3.05248 0.00027 0.00005 -0.00956 -0.00952 3.04296 D34 -3.12731 -0.00015 0.00016 -0.02207 -0.02191 3.13396 D35 1.05760 -0.00020 0.00011 -0.02239 -0.02228 1.03532 D36 -1.02184 -0.00015 0.00013 -0.02169 -0.02155 -1.04339 D37 -1.18787 -0.00035 -0.00004 -0.02162 -0.02166 -1.20953 D38 2.99704 -0.00040 -0.00009 -0.02194 -0.02203 2.97501 D39 0.91760 -0.00034 -0.00006 -0.02123 -0.02130 0.89630 D40 -1.12446 -0.00041 -0.00012 -0.01255 -0.01268 -1.13714 D41 3.12727 -0.00009 -0.00003 -0.00894 -0.00897 3.11830 D42 1.08136 0.00033 0.00008 -0.00379 -0.00370 1.07765 D43 2.12519 -0.00021 0.00113 -0.05161 -0.05048 2.07471 Item Value Threshold Converged? Maximum Force 0.005521 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.107307 0.001800 NO RMS Displacement 0.021438 0.001200 NO Predicted change in Energy=-2.687700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.651551 2.312716 1.141468 2 6 0 2.043692 1.628440 0.390111 3 1 0 2.060996 2.138926 -0.571979 4 1 0 3.061180 1.363121 0.664525 5 6 0 1.171755 0.391450 0.313334 6 1 0 1.157414 -0.107585 1.286106 7 6 0 -0.245538 0.720877 -0.128778 8 1 0 -0.205628 1.238811 -1.087856 9 1 0 -0.676189 1.409342 0.598015 10 6 0 -1.162133 -0.484815 -0.258553 11 1 0 -0.827614 -1.126820 -1.070372 12 6 0 -1.355586 -1.289104 1.006531 13 1 0 -1.682878 -0.648453 1.822765 14 1 0 -0.419068 -1.766561 1.287878 15 1 0 -2.098423 -2.068389 0.850113 16 8 0 1.657462 -0.539249 -0.651458 17 8 0 2.924704 -1.021359 -0.203091 18 1 0 2.741413 -1.959412 -0.113397 19 8 0 -2.461245 -0.031009 -0.761464 20 8 0 -3.078342 0.748577 0.074526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089287 0.000000 3 H 1.770240 1.089272 0.000000 4 H 1.765294 1.086729 1.769516 0.000000 5 C 2.146456 1.515358 2.151325 2.153464 0.000000 6 H 2.474459 2.145245 3.052171 2.484686 1.093401 7 C 2.783239 2.516642 2.743608 3.460663 1.520758 8 H 3.093909 2.719492 2.492773 3.709222 2.139752 9 H 2.555347 2.736600 3.064859 3.738247 2.128860 10 C 4.207500 3.894088 4.167831 4.701417 2.557720 11 H 4.782144 4.238970 4.388343 4.932788 2.866577 12 C 4.694059 4.521850 5.090788 5.163244 3.113236 13 H 4.511220 4.596092 5.246034 5.281481 3.392449 14 H 4.577051 4.289196 4.986242 4.721823 2.852624 15 H 5.774190 5.570930 6.084786 6.199292 4.127107 16 O 3.368728 2.435758 2.709572 2.705781 1.425811 17 O 3.813766 2.854734 3.296888 2.541088 2.309881 18 H 4.584056 3.689583 4.179670 3.427338 2.858755 19 O 5.101890 4.937039 5.019481 5.871476 3.812132 20 O 5.094780 5.206629 5.363193 6.198347 4.271756 6 7 8 9 10 6 H 0.000000 7 C 2.157896 0.000000 8 H 3.050633 1.090725 0.000000 9 H 2.477224 1.089803 1.758599 0.000000 10 C 2.812218 1.520093 2.138582 2.134872 0.000000 11 H 3.245330 2.153926 2.446095 3.039500 1.087715 12 C 2.790935 2.561476 3.478393 2.812486 1.511537 13 H 2.940715 2.783798 3.770378 2.597683 2.151706 14 H 2.288559 2.867817 3.836917 3.260120 2.141604 15 H 3.825614 3.488756 4.275041 3.765756 2.147903 16 O 2.047080 2.341478 2.612096 3.286962 2.847359 17 O 2.485156 3.618195 3.961080 4.417749 4.122280 18 H 2.810147 4.013236 4.456821 4.851249 4.175306 19 O 4.158497 2.423837 2.608981 2.666311 1.465111 20 O 4.488047 2.840226 3.137507 2.545779 2.303053 11 12 13 14 15 11 H 0.000000 12 C 2.149097 0.000000 13 H 3.054596 1.088022 0.000000 14 H 2.477402 1.088203 1.770166 0.000000 15 H 2.487926 1.087915 1.770578 1.761526 0.000000 16 O 2.587726 3.519896 4.158314 3.095044 4.324310 17 O 3.852685 4.455979 5.047074 3.736191 5.238064 18 H 3.787738 4.299878 5.004167 3.462572 4.936015 19 O 1.991225 2.435384 2.768633 3.373785 2.622925 20 O 3.145423 2.826423 2.637300 3.856148 3.081732 16 17 18 19 20 16 O 0.000000 17 O 1.428063 0.000000 18 H 1.865831 0.959992 0.000000 19 O 4.151404 5.504636 5.586267 0.000000 20 O 4.961188 6.264687 6.421688 1.299016 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 1.647606 2.317750 1.139349 2 6 0 2.041968 1.635159 0.387622 3 1 0 2.058766 2.146626 -0.573956 4 1 0 3.059887 1.372030 0.662549 5 6 0 1.173081 0.396143 0.308976 6 1 0 1.159210 -0.103877 1.281248 7 6 0 -0.244669 0.722577 -0.133889 8 1 0 -0.205285 1.241544 -1.092431 9 1 0 -0.677532 1.409288 0.593248 10 6 0 -1.158250 -0.485198 -0.265538 11 1 0 -0.821566 -1.125598 -1.077729 12 6 0 -1.350715 -1.291190 0.998614 13 1 0 -1.680172 -0.652129 1.815224 14 1 0 -0.413260 -1.766657 1.280204 15 1 0 -2.091549 -2.072113 0.840871 16 8 0 1.661765 -0.532437 -0.656357 17 8 0 2.929828 -1.011922 -0.207498 18 1 0 2.748737 -1.950503 -0.118860 19 8 0 -2.458074 -0.034040 -0.768990 20 8 0 -3.077685 0.743235 0.067292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0428776 0.8229210 0.7322739 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 494.2778193355 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 = 494.2658305913 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002752 -0.000385 -0.000404 Ang= -0.32 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) = -497.865344629 A.U. after 15 cycles NFock= 15 Conv=0.90D-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 -0.000145574 0.000466086 0.000368057 2 6 -0.000009080 0.000192803 0.000007743 3 1 0.000129647 0.000363272 -0.000511459 4 1 0.000520221 -0.000162927 0.000119549 5 6 0.000177464 -0.000783435 0.000333290 6 1 -0.000142044 -0.000267770 0.000864561 7 6 0.000105424 -0.000126107 -0.000207671 8 1 -0.000141797 0.000325851 -0.000564949 9 1 -0.000067174 0.000426215 0.000451929 10 6 -0.000590165 -0.000245788 -0.000866368 11 1 0.000079064 -0.000220844 -0.000445690 12 6 0.000059021 0.000267373 0.000336469 13 1 -0.000195917 0.000164940 0.000651767 14 1 0.000518846 -0.000231983 0.000110257 15 1 -0.000463765 -0.000330030 -0.000058043 16 8 0.000881756 -0.000663706 -0.000304928 17 8 -0.000672652 0.002566080 -0.000641457 18 1 -0.000676019 -0.001639814 0.000350923 19 8 0.000703257 -0.000632807 -0.000779897 20 8 -0.000070512 0.000532590 0.000785916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566080 RMS 0.000589168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764799 RMS 0.000419890 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= -2.46D-04 DEPred=-2.69D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 7.2350D-01 3.3186D-01 Trust test= 9.16D-01 RLast= 1.11D-01 DXMaxT set to 4.30D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00344 0.00413 0.00434 0.00486 Eigenvalues --- 0.00600 0.01171 0.03388 0.03781 0.04256 Eigenvalues --- 0.04642 0.04823 0.05023 0.05652 0.05664 Eigenvalues --- 0.05729 0.05778 0.07437 0.08017 0.08587 Eigenvalues --- 0.12439 0.15756 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16217 0.16575 0.17596 Eigenvalues --- 0.19651 0.19815 0.22162 0.24631 0.25726 Eigenvalues --- 0.29228 0.29431 0.29922 0.30396 0.33880 Eigenvalues --- 0.34024 0.34083 0.34125 0.34182 0.34223 Eigenvalues --- 0.34286 0.34378 0.34428 0.34741 0.36056 Eigenvalues --- 0.37707 0.40456 0.54064 0.59912 RFO step: Lambda=-9.88621204D-05 EMin= 3.20815993D-03 Quartic linear search produced a step of -0.06778. Iteration 1 RMS(Cart)= 0.02242218 RMS(Int)= 0.00100532 Iteration 2 RMS(Cart)= 0.00096121 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 0.00060 0.00012 0.00111 0.00123 2.05968 R2 2.05843 0.00062 0.00010 0.00124 0.00135 2.05977 R3 2.05362 0.00056 0.00010 0.00105 0.00115 2.05477 R4 2.86361 0.00098 -0.00003 0.00304 0.00301 2.86662 R5 2.06623 0.00089 0.00006 0.00217 0.00223 2.06846 R6 2.87382 0.00022 -0.00016 0.00111 0.00095 2.87477 R7 2.69439 0.00007 0.00022 -0.00078 -0.00056 2.69383 R8 2.06117 0.00065 0.00009 0.00137 0.00146 2.06263 R9 2.05943 0.00060 0.00012 0.00111 0.00123 2.06066 R10 2.87256 0.00055 -0.00023 0.00242 0.00219 2.87475 R11 2.05548 0.00049 0.00006 0.00103 0.00109 2.05657 R12 2.85639 0.00095 -0.00015 0.00329 0.00314 2.85954 R13 2.76866 -0.00059 0.00031 -0.00292 -0.00260 2.76605 R14 2.05606 0.00064 0.00011 0.00127 0.00138 2.05745 R15 2.05641 0.00058 0.00015 0.00092 0.00108 2.05748 R16 2.05586 0.00056 0.00011 0.00105 0.00116 2.05702 R17 2.69865 -0.00160 0.00097 -0.00785 -0.00688 2.69177 R18 1.81412 0.00176 0.00027 0.00199 0.00225 1.81638 R19 2.45478 0.00086 0.00073 -0.00158 -0.00085 2.45393 A1 1.89711 -0.00013 0.00007 -0.00065 -0.00058 1.89653 A2 1.89257 -0.00003 0.00006 -0.00042 -0.00035 1.89222 A3 1.91835 0.00016 0.00001 0.00102 0.00103 1.91937 A4 1.89924 -0.00007 0.00002 -0.00079 -0.00077 1.89848 A5 1.92511 0.00018 0.00010 0.00065 0.00075 1.92586 A6 1.93076 -0.00011 -0.00026 0.00014 -0.00012 1.93063 A7 1.91244 -0.00009 0.00037 -0.00086 -0.00049 1.91195 A8 1.95428 0.00020 0.00001 0.00003 0.00005 1.95433 A9 1.95100 0.00009 -0.00009 0.00025 0.00017 1.95117 A10 1.92334 0.00000 0.00026 -0.00095 -0.00069 1.92265 A11 1.88447 0.00020 0.00010 0.00215 0.00225 1.88672 A12 1.83605 -0.00039 -0.00069 -0.00053 -0.00122 1.83483 A13 1.90116 0.00026 0.00030 0.00147 0.00177 1.90293 A14 1.88730 -0.00017 -0.00015 -0.00180 -0.00195 1.88535 A15 1.99870 -0.00018 -0.00045 0.00078 0.00033 1.99903 A16 1.87642 -0.00004 0.00014 -0.00067 -0.00052 1.87590 A17 1.90036 -0.00006 0.00004 0.00006 0.00010 1.90046 A18 1.89624 0.00020 0.00014 0.00005 0.00020 1.89644 A19 1.92456 0.00021 0.00042 0.00075 0.00118 1.92574 A20 2.01282 -0.00028 -0.00017 -0.00159 -0.00176 2.01106 A21 1.89473 -0.00024 -0.00041 -0.00139 -0.00181 1.89292 A22 1.92832 0.00009 0.00043 0.00059 0.00102 1.92934 A23 1.77147 -0.00001 -0.00013 0.00146 0.00133 1.77279 A24 1.91625 0.00026 -0.00016 0.00054 0.00037 1.91662 A25 1.93164 0.00041 0.00002 0.00241 0.00243 1.93408 A26 1.91740 -0.00013 -0.00014 -0.00030 -0.00044 1.91696 A27 1.92645 -0.00008 -0.00011 -0.00017 -0.00028 1.92617 A28 1.89998 -0.00012 0.00004 -0.00058 -0.00054 1.89945 A29 1.90101 -0.00017 0.00003 -0.00099 -0.00096 1.90005 A30 1.88653 0.00007 0.00017 -0.00046 -0.00029 1.88624 A31 1.88621 -0.00090 -0.00139 0.00167 0.00028 1.88649 A32 1.76174 -0.00050 -0.00168 0.00321 0.00153 1.76327 A33 1.96731 -0.00099 -0.00115 0.00041 -0.00074 1.96657 D1 -1.04347 0.00007 0.00034 -0.00249 -0.00216 -1.04562 D2 1.09615 0.00013 0.00094 -0.00429 -0.00335 1.09280 D3 -3.13185 -0.00017 0.00002 -0.00477 -0.00475 -3.13660 D4 -3.13501 0.00001 0.00018 -0.00274 -0.00257 -3.13757 D5 -0.99539 0.00008 0.00078 -0.00454 -0.00376 -0.99915 D6 1.05980 -0.00023 -0.00014 -0.00502 -0.00516 1.05464 D7 1.04601 0.00006 0.00025 -0.00227 -0.00202 1.04399 D8 -3.09756 0.00013 0.00086 -0.00407 -0.00321 -3.10077 D9 -1.04237 -0.00018 -0.00006 -0.00455 -0.00461 -1.04698 D10 0.98429 -0.00002 0.00086 -0.00711 -0.00625 0.97804 D11 -1.04995 -0.00002 0.00061 -0.00612 -0.00551 -1.05546 D12 3.11658 -0.00003 0.00083 -0.00538 -0.00455 3.11203 D13 3.11769 -0.00001 0.00153 -0.00885 -0.00733 3.11037 D14 1.08345 0.00000 0.00128 -0.00786 -0.00659 1.07686 D15 -1.03321 -0.00002 0.00149 -0.00713 -0.00563 -1.03884 D16 -1.13838 0.00001 0.00140 -0.00709 -0.00569 -1.14408 D17 3.11056 0.00001 0.00114 -0.00610 -0.00496 3.10561 D18 0.99390 0.00000 0.00136 -0.00536 -0.00400 0.98991 D19 1.14323 -0.00008 0.00007 -0.00529 -0.00522 1.13801 D20 -0.96153 -0.00014 -0.00040 -0.00580 -0.00619 -0.96772 D21 -3.01515 -0.00003 -0.00040 -0.00545 -0.00585 -3.02099 D22 -1.15946 -0.00019 -0.00004 -0.01328 -0.01331 -1.17278 D23 1.03929 -0.00012 0.00078 -0.01311 -0.01232 1.02697 D24 -3.08584 -0.00017 0.00012 -0.01464 -0.01452 -3.10036 D25 0.97326 -0.00003 0.00007 -0.01079 -0.01071 0.96255 D26 -3.11117 0.00005 0.00089 -0.01061 -0.00972 -3.12089 D27 -0.95312 0.00000 0.00023 -0.01215 -0.01191 -0.96503 D28 3.01198 0.00000 0.00035 -0.01152 -0.01117 3.00081 D29 -1.07244 0.00007 0.00116 -0.01135 -0.01018 -1.08262 D30 1.08561 0.00003 0.00051 -0.01288 -0.01237 1.07323 D31 0.93713 -0.00017 0.00067 -0.00988 -0.00921 0.92792 D32 -1.16151 -0.00020 0.00069 -0.01051 -0.00981 -1.17133 D33 3.04296 -0.00016 0.00065 -0.00965 -0.00901 3.03396 D34 3.13396 -0.00003 0.00149 -0.00963 -0.00814 3.12582 D35 1.03532 -0.00007 0.00151 -0.01025 -0.00874 1.02657 D36 -1.04339 -0.00002 0.00146 -0.00940 -0.00794 -1.05133 D37 -1.20953 0.00015 0.00147 -0.00729 -0.00582 -1.21535 D38 2.97501 0.00012 0.00149 -0.00792 -0.00642 2.96859 D39 0.89630 0.00016 0.00144 -0.00706 -0.00562 0.89068 D40 -1.13714 0.00021 0.00086 0.00674 0.00760 -1.12954 D41 3.11830 0.00007 0.00061 0.00575 0.00636 3.12466 D42 1.07765 -0.00013 0.00025 0.00412 0.00437 1.08202 D43 2.07471 -0.00051 0.00342 -0.10606 -0.10263 1.97208 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.161890 0.001800 NO RMS Displacement 0.022548 0.001200 NO Predicted change in Energy=-5.158311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.653853 2.316518 1.132311 2 6 0 2.045600 1.627555 0.384094 3 1 0 2.067037 2.135195 -0.580223 4 1 0 3.062453 1.360725 0.661797 5 6 0 1.170225 0.390897 0.309726 6 1 0 1.154668 -0.105961 1.284916 7 6 0 -0.247098 0.722469 -0.132423 8 1 0 -0.208161 1.244845 -1.090009 9 1 0 -0.676474 1.408948 0.597969 10 6 0 -1.165471 -0.482918 -0.265982 11 1 0 -0.839791 -1.117285 -1.088107 12 6 0 -1.345775 -1.299185 0.995357 13 1 0 -1.656316 -0.666023 1.824847 14 1 0 -0.408043 -1.786557 1.257184 15 1 0 -2.096814 -2.072086 0.842190 16 8 0 1.652291 -0.541537 -0.654779 17 8 0 2.919300 -1.019567 -0.213014 18 1 0 2.714089 -1.940129 -0.027729 19 8 0 -2.468003 -0.021832 -0.749018 20 8 0 -3.070047 0.755433 0.099317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.770981 1.089984 0.000000 4 H 1.766091 1.087340 1.770105 0.000000 5 C 2.149083 1.516949 2.153800 2.155237 0.000000 6 H 2.478079 2.147165 3.055150 2.485778 1.094580 7 C 2.784629 2.518419 2.748006 3.462844 1.521263 8 H 3.091001 2.720090 2.495823 3.712031 2.142063 9 H 2.557270 2.739201 3.072853 3.739783 2.128335 10 C 4.211965 3.897137 4.171615 4.704799 2.559388 11 H 4.789523 4.245823 4.391608 4.942693 2.875538 12 C 4.699983 4.521159 5.091631 5.159347 3.107528 13 H 4.509144 4.586987 5.243524 5.265660 3.376686 14 H 4.593717 4.294044 4.988209 4.722734 2.851300 15 H 5.780270 5.572862 6.087867 6.199579 4.125936 16 O 3.370782 2.436988 2.709699 2.709342 1.425515 17 O 3.813230 2.850815 3.288421 2.539996 2.306931 18 H 4.537492 3.653060 4.163195 3.390051 2.816217 19 O 5.098723 4.937310 5.024723 5.872632 3.811559 20 O 5.081269 5.197262 5.362383 6.187917 4.261110 6 7 8 9 10 6 H 0.000000 7 C 2.158725 0.000000 8 H 3.053236 1.091496 0.000000 9 H 2.473848 1.090454 1.759408 0.000000 10 C 2.816101 1.521251 2.140241 2.136512 0.000000 11 H 3.260657 2.156227 2.445122 3.041608 1.088293 12 C 2.785650 2.562434 3.480663 2.817777 1.513201 13 H 2.916646 2.782933 3.774249 2.602081 2.155463 14 H 2.295046 2.872651 3.839098 3.273817 2.143177 15 H 3.825414 3.490109 4.278135 3.767573 2.149628 16 O 2.049335 2.340565 2.615696 3.285866 2.845063 17 O 2.488453 3.614867 3.959507 4.414178 4.120213 18 H 2.742080 3.983594 4.451073 4.806634 4.151050 19 O 4.155443 2.422105 2.612973 2.659150 1.463733 20 O 4.471672 2.832636 3.137580 2.530795 2.300948 11 12 13 14 15 11 H 0.000000 12 C 2.151728 0.000000 13 H 3.058702 1.088753 0.000000 14 H 2.476837 1.088773 1.770883 0.000000 15 H 2.493551 1.088529 1.771064 1.762299 0.000000 16 O 2.594173 3.505051 4.136535 3.074191 4.317324 17 O 3.860842 4.441758 5.021368 3.717656 5.232844 18 H 3.798887 4.235565 4.914857 3.379688 4.890701 19 O 1.991500 2.435954 2.774636 3.373802 2.621691 20 O 3.145010 2.827977 2.645113 3.858579 3.081218 16 17 18 19 20 16 O 0.000000 17 O 1.424423 0.000000 18 H 1.864583 0.961185 0.000000 19 O 4.154009 5.505071 5.572629 0.000000 20 O 4.954923 6.254634 6.382666 1.298565 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 1.646763 2.320435 1.135787 2 6 0 2.042764 1.633959 0.387525 3 1 0 2.065674 2.143406 -0.575805 4 1 0 3.059531 1.369545 0.667843 5 6 0 1.171180 0.394930 0.308256 6 1 0 1.154085 -0.103739 1.282496 7 6 0 -0.245739 0.723233 -0.137611 8 1 0 -0.205392 1.247455 -1.094129 9 1 0 -0.679308 1.407150 0.592708 10 6 0 -1.160231 -0.484541 -0.276143 11 1 0 -0.830229 -1.116478 -1.098417 12 6 0 -1.342023 -1.303610 0.983165 13 1 0 -1.656906 -0.672848 1.812846 14 1 0 -0.403694 -1.788762 1.246967 15 1 0 -2.090367 -2.078384 0.826314 16 8 0 1.658857 -0.534365 -0.656457 17 8 0 2.925886 -1.009557 -0.211697 18 1 0 2.722761 -1.931039 -0.028700 19 8 0 -2.462608 -0.026321 -0.762314 20 8 0 -3.069463 0.747672 0.085585 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0437090 0.8254398 0.7333195 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 494.5227819792 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 = 494.5107529422 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001987 -0.000494 0.000177 Ang= -0.24 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) = -497.865399746 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 -0.000086531 0.000110912 0.000094915 2 6 -0.000094847 0.000035020 0.000051381 3 1 -0.000005618 0.000040044 -0.000137599 4 1 0.000093536 -0.000115615 0.000004480 5 6 -0.000256967 0.000458555 0.000099291 6 1 -0.000133761 -0.000078105 0.000262030 7 6 0.000178659 0.000076351 0.000006271 8 1 -0.000005480 0.000017173 -0.000116332 9 1 -0.000107893 0.000035111 0.000115104 10 6 0.000111046 -0.000015764 0.000056538 11 1 -0.000023110 -0.000043079 -0.000029587 12 6 0.000018225 0.000159880 0.000049922 13 1 -0.000049332 0.000076390 0.000111033 14 1 0.000202971 -0.000080073 -0.000013456 15 1 -0.000161208 -0.000072960 -0.000053245 16 8 0.000181905 -0.000076868 -0.000144576 17 8 0.000139638 0.000413081 -0.000446633 18 1 0.000081715 -0.000848276 0.000250104 19 8 0.000424317 -0.000852104 -0.001211447 20 8 -0.000507267 0.000760328 0.001051809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211447 RMS 0.000322611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377237 RMS 0.000230344 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= -5.51D-05 DEPred=-5.16D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 7.2350D-01 3.4407D-01 Trust test= 1.07D+00 RLast= 1.15D-01 DXMaxT set to 4.30D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00300 0.00336 0.00406 0.00424 0.00491 Eigenvalues --- 0.00621 0.01161 0.03377 0.03779 0.04246 Eigenvalues --- 0.04645 0.04833 0.04991 0.05647 0.05651 Eigenvalues --- 0.05720 0.05778 0.07437 0.08012 0.08598 Eigenvalues --- 0.12426 0.15277 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16117 0.16225 0.16565 0.17610 Eigenvalues --- 0.19640 0.19726 0.22187 0.23604 0.26810 Eigenvalues --- 0.29220 0.29746 0.30018 0.32141 0.33837 Eigenvalues --- 0.34033 0.34081 0.34122 0.34187 0.34228 Eigenvalues --- 0.34263 0.34347 0.34425 0.34675 0.35500 Eigenvalues --- 0.37965 0.42703 0.52442 0.61248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.12841283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07830 -0.07830 Iteration 1 RMS(Cart)= 0.00721464 RMS(Int)= 0.00006092 Iteration 2 RMS(Cart)= 0.00005533 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00017 0.00010 0.00050 0.00059 2.06028 R2 2.05977 0.00014 0.00011 0.00042 0.00053 2.06030 R3 2.05477 0.00012 0.00009 0.00034 0.00043 2.05521 R4 2.86662 0.00000 0.00024 0.00008 0.00032 2.86694 R5 2.06846 0.00027 0.00017 0.00092 0.00110 2.06955 R6 2.87477 -0.00005 0.00007 -0.00025 -0.00017 2.87460 R7 2.69383 0.00070 -0.00004 0.00163 0.00158 2.69542 R8 2.06263 0.00011 0.00011 0.00035 0.00046 2.06309 R9 2.06066 0.00014 0.00010 0.00043 0.00053 2.06118 R10 2.87475 0.00005 0.00017 0.00020 0.00037 2.87512 R11 2.05657 0.00004 0.00009 0.00012 0.00021 2.05678 R12 2.85954 0.00003 0.00025 0.00019 0.00044 2.85998 R13 2.76605 0.00010 -0.00020 -0.00013 -0.00033 2.76572 R14 2.05745 0.00014 0.00011 0.00044 0.00055 2.05799 R15 2.05748 0.00021 0.00008 0.00060 0.00069 2.05817 R16 2.05702 0.00017 0.00009 0.00050 0.00060 2.05762 R17 2.69177 0.00028 -0.00054 -0.00017 -0.00071 2.69106 R18 1.81638 0.00084 0.00018 0.00164 0.00181 1.81819 R19 2.45393 0.00138 -0.00007 0.00194 0.00187 2.45580 A1 1.89653 0.00001 -0.00005 0.00014 0.00010 1.89663 A2 1.89222 0.00007 -0.00003 0.00056 0.00054 1.89276 A3 1.91937 0.00001 0.00008 0.00025 0.00033 1.91970 A4 1.89848 0.00005 -0.00006 0.00008 0.00002 1.89849 A5 1.92586 -0.00002 0.00006 -0.00021 -0.00015 1.92571 A6 1.93063 -0.00012 -0.00001 -0.00079 -0.00080 1.92983 A7 1.91195 0.00001 -0.00004 0.00031 0.00027 1.91222 A8 1.95433 -0.00001 0.00000 -0.00040 -0.00040 1.95393 A9 1.95117 0.00009 0.00001 0.00072 0.00073 1.95190 A10 1.92265 -0.00003 -0.00005 -0.00098 -0.00104 1.92162 A11 1.88672 0.00004 0.00018 0.00112 0.00130 1.88801 A12 1.83483 -0.00010 -0.00010 -0.00076 -0.00086 1.83398 A13 1.90293 0.00007 0.00014 0.00071 0.00085 1.90378 A14 1.88535 0.00006 -0.00015 0.00011 -0.00004 1.88531 A15 1.99903 -0.00016 0.00003 -0.00091 -0.00088 1.99815 A16 1.87590 0.00000 -0.00004 0.00058 0.00054 1.87644 A17 1.90046 0.00003 0.00001 0.00011 0.00012 1.90058 A18 1.89644 0.00000 0.00002 -0.00052 -0.00051 1.89593 A19 1.92574 0.00005 0.00009 0.00064 0.00073 1.92646 A20 2.01106 -0.00012 -0.00014 -0.00096 -0.00110 2.00996 A21 1.89292 0.00008 -0.00014 0.00024 0.00010 1.89302 A22 1.92934 0.00004 0.00008 0.00025 0.00033 1.92967 A23 1.77279 -0.00003 0.00010 0.00024 0.00035 1.77314 A24 1.91662 -0.00001 0.00003 -0.00026 -0.00023 1.91639 A25 1.93408 0.00004 0.00019 0.00038 0.00057 1.93465 A26 1.91696 -0.00008 -0.00003 -0.00052 -0.00056 1.91641 A27 1.92617 -0.00007 -0.00002 -0.00051 -0.00053 1.92564 A28 1.89945 0.00004 -0.00004 0.00037 0.00033 1.89977 A29 1.90005 0.00001 -0.00008 -0.00010 -0.00018 1.89987 A30 1.88624 0.00007 -0.00002 0.00040 0.00038 1.88662 A31 1.88649 0.00095 0.00002 0.00422 0.00425 1.89073 A32 1.76327 0.00051 0.00012 0.00375 0.00387 1.76715 A33 1.96657 -0.00050 -0.00006 -0.00200 -0.00206 1.96451 D1 -1.04562 0.00005 -0.00017 0.00003 -0.00014 -1.04576 D2 1.09280 0.00001 -0.00026 -0.00128 -0.00154 1.09126 D3 -3.13660 -0.00007 -0.00037 -0.00203 -0.00240 -3.13900 D4 -3.13757 0.00003 -0.00020 -0.00017 -0.00037 -3.13795 D5 -0.99915 -0.00001 -0.00029 -0.00148 -0.00178 -1.00093 D6 1.05464 -0.00008 -0.00040 -0.00223 -0.00264 1.05200 D7 1.04399 0.00006 -0.00016 0.00039 0.00023 1.04423 D8 -3.10077 0.00002 -0.00025 -0.00092 -0.00117 -3.10194 D9 -1.04698 -0.00005 -0.00036 -0.00167 -0.00203 -1.04901 D10 0.97804 0.00004 -0.00049 -0.00181 -0.00230 0.97574 D11 -1.05546 -0.00003 -0.00043 -0.00294 -0.00338 -1.05883 D12 3.11203 0.00003 -0.00036 -0.00176 -0.00212 3.10991 D13 3.11037 0.00003 -0.00057 -0.00240 -0.00297 3.10740 D14 1.07686 -0.00005 -0.00052 -0.00353 -0.00404 1.07282 D15 -1.03884 0.00001 -0.00044 -0.00235 -0.00279 -1.04162 D16 -1.14408 0.00000 -0.00045 -0.00197 -0.00242 -1.14650 D17 3.10561 -0.00007 -0.00039 -0.00310 -0.00349 3.10211 D18 0.98991 -0.00001 -0.00031 -0.00192 -0.00224 0.98767 D19 1.13801 0.00000 -0.00041 -0.00313 -0.00353 1.13448 D20 -0.96772 -0.00009 -0.00048 -0.00468 -0.00517 -0.97290 D21 -3.02099 -0.00003 -0.00046 -0.00370 -0.00415 -3.02515 D22 -1.17278 -0.00001 -0.00104 -0.00559 -0.00663 -1.17941 D23 1.02697 -0.00001 -0.00096 -0.00547 -0.00644 1.02053 D24 -3.10036 -0.00005 -0.00114 -0.00631 -0.00745 -3.10781 D25 0.96255 0.00000 -0.00084 -0.00521 -0.00605 0.95650 D26 -3.12089 0.00000 -0.00076 -0.00510 -0.00586 -3.12675 D27 -0.96503 -0.00004 -0.00093 -0.00593 -0.00686 -0.97190 D28 3.00081 0.00001 -0.00087 -0.00474 -0.00562 2.99519 D29 -1.08262 0.00001 -0.00080 -0.00463 -0.00543 -1.08805 D30 1.07323 -0.00002 -0.00097 -0.00547 -0.00644 1.06679 D31 0.92792 0.00000 -0.00072 -0.00389 -0.00462 0.92330 D32 -1.17133 -0.00002 -0.00077 -0.00426 -0.00503 -1.17635 D33 3.03396 -0.00001 -0.00071 -0.00411 -0.00481 3.02914 D34 3.12582 0.00000 -0.00064 -0.00359 -0.00422 3.12159 D35 1.02657 -0.00001 -0.00068 -0.00395 -0.00464 1.02194 D36 -1.05133 -0.00001 -0.00062 -0.00380 -0.00442 -1.05575 D37 -1.21535 -0.00001 -0.00046 -0.00330 -0.00376 -1.21911 D38 2.96859 -0.00003 -0.00050 -0.00367 -0.00417 2.96442 D39 0.89068 -0.00002 -0.00044 -0.00352 -0.00396 0.88673 D40 -1.12954 0.00002 0.00060 -0.00640 -0.00581 -1.13534 D41 3.12466 -0.00006 0.00050 -0.00733 -0.00683 3.11783 D42 1.08202 -0.00009 0.00034 -0.00763 -0.00728 1.07474 D43 1.97208 -0.00002 -0.00804 -0.01367 -0.02171 1.95037 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.038456 0.001800 NO RMS Displacement 0.007216 0.001200 NO Predicted change in Energy=-8.956753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.652649 2.320039 1.128133 2 6 0 2.045418 1.627565 0.383244 3 1 0 2.070409 2.131769 -0.583105 4 1 0 3.061172 1.359338 0.664497 5 6 0 1.168443 0.391734 0.310568 6 1 0 1.149335 -0.102324 1.287767 7 6 0 -0.247498 0.724616 -0.134701 8 1 0 -0.206876 1.246881 -1.092558 9 1 0 -0.678209 1.411035 0.595377 10 6 0 -1.165996 -0.480805 -0.269328 11 1 0 -0.843311 -1.112880 -1.094542 12 6 0 -1.341162 -1.300278 0.990936 13 1 0 -1.644607 -0.668866 1.824754 14 1 0 -0.402944 -1.791671 1.244908 15 1 0 -2.096068 -2.070222 0.839667 16 8 0 1.649685 -0.544443 -0.651961 17 8 0 2.917791 -1.023496 -0.215696 18 1 0 2.710787 -1.939726 -0.007379 19 8 0 -2.470473 -0.018628 -0.745495 20 8 0 -3.071025 0.749867 0.113336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090251 0.000000 3 H 1.771525 1.090264 0.000000 4 H 1.766873 1.087569 1.770529 0.000000 5 C 2.149704 1.517117 2.154047 2.154982 0.000000 6 H 2.479244 2.147939 3.056095 2.485969 1.095160 7 C 2.784004 2.518143 2.748425 3.462497 1.521172 8 H 3.088846 2.719511 2.495716 3.712146 2.142789 9 H 2.557932 2.740443 3.076228 3.740377 2.128430 10 C 4.212171 3.896698 4.171129 4.703946 2.558752 11 H 4.791141 4.247192 4.390795 4.944802 2.878429 12 C 4.699832 4.517795 5.088749 5.153703 3.102244 13 H 4.504523 4.579064 5.238577 5.253967 3.366138 14 H 4.598397 4.292798 4.985227 4.718669 2.847719 15 H 5.780180 5.570804 6.086094 6.195942 4.122888 16 O 3.372536 2.438416 2.709956 2.711040 1.426353 17 O 3.819121 2.854451 3.287666 2.544248 2.310854 18 H 4.533722 3.649776 4.161565 3.384968 2.813471 19 O 5.097056 4.937334 5.026947 5.872475 3.811218 20 O 5.080192 5.198191 5.369268 6.187009 4.259138 6 7 8 9 10 6 H 0.000000 7 C 2.158330 0.000000 8 H 3.053787 1.091742 0.000000 9 H 2.471756 1.090732 1.760178 0.000000 10 C 2.815769 1.521448 2.140682 2.136518 0.000000 11 H 3.266077 2.157007 2.444079 3.041912 1.088403 12 C 2.779528 2.561904 3.480742 2.819076 1.513434 13 H 2.900938 2.780858 3.774634 2.602168 2.156296 14 H 2.294624 2.873880 3.838618 3.279479 2.143252 15 H 3.821787 3.489660 4.278517 3.766849 2.149686 16 O 2.051430 2.340379 2.617210 3.286158 2.842274 17 O 2.497278 3.616837 3.960688 4.417691 4.120038 18 H 2.737075 3.983263 4.454755 4.803770 4.150484 19 O 4.152610 2.422210 2.616455 2.655953 1.463558 20 O 4.462842 2.834514 3.147150 2.528849 2.300026 11 12 13 14 15 11 H 0.000000 12 C 2.152252 0.000000 13 H 3.059658 1.089042 0.000000 14 H 2.475421 1.089138 1.771621 0.000000 15 H 2.495409 1.088844 1.771443 1.763089 0.000000 16 O 2.595001 3.495077 4.123343 3.060552 4.310873 17 O 3.863451 4.435228 5.010457 3.708199 5.229552 18 H 3.807521 4.221826 4.892981 3.359385 4.882661 19 O 1.991702 2.435808 2.776876 3.373435 2.619532 20 O 3.145076 2.822358 2.641291 3.854676 3.070993 16 17 18 19 20 16 O 0.000000 17 O 1.424048 0.000000 18 H 1.867683 0.962146 0.000000 19 O 4.154628 5.506709 5.575024 0.000000 20 O 4.954395 6.254519 6.377918 1.299553 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 1.644227 2.327152 1.128121 2 6 0 2.042181 1.636075 0.384689 3 1 0 2.069288 2.140489 -0.581493 4 1 0 3.057706 1.371155 0.669877 5 6 0 1.169570 0.397374 0.308437 6 1 0 1.148270 -0.096876 1.285494 7 6 0 -0.245708 0.725654 -0.142323 8 1 0 -0.203063 1.248178 -1.099950 9 1 0 -0.681526 1.410553 0.586150 10 6 0 -1.159701 -0.482766 -0.280684 11 1 0 -0.831715 -1.113665 -1.104707 12 6 0 -1.337091 -1.302980 0.978786 13 1 0 -1.645870 -0.672682 1.811488 14 1 0 -0.398260 -1.791316 1.236364 15 1 0 -2.088862 -2.075384 0.824474 16 8 0 1.657649 -0.537085 -0.652318 17 8 0 2.925611 -1.012020 -0.211158 18 1 0 2.720811 -1.928954 -0.003763 19 8 0 -2.463821 -0.024822 -0.761889 20 8 0 -3.070252 0.741578 0.094681 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0449742 0.8259933 0.7334593 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 494.5325022274 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 = 494.5204592226 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 -0.000151 -0.000164 Ang= 0.04 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) = -497.865408251 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0058 = 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 -0.000007099 -0.000060918 -0.000036168 2 6 0.000039818 -0.000073112 0.000002676 3 1 -0.000008963 -0.000044220 0.000035266 4 1 -0.000015792 0.000002027 -0.000021085 5 6 0.000099507 0.000315004 0.000181307 6 1 -0.000000979 -0.000001805 -0.000077470 7 6 0.000008850 0.000011940 -0.000155622 8 1 0.000035940 -0.000034720 0.000058335 9 1 -0.000025579 -0.000070720 -0.000005749 10 6 0.000061007 -0.000085666 0.000185642 11 1 -0.000002362 0.000009657 0.000059777 12 6 0.000056146 -0.000052112 0.000061904 13 1 0.000024720 -0.000039547 -0.000075320 14 1 -0.000041894 -0.000005531 -0.000048036 15 1 0.000013403 0.000036765 0.000007684 16 8 -0.000067875 -0.000166238 -0.000095815 17 8 0.000077028 0.000089955 0.000058972 18 1 -0.000081368 0.000056980 -0.000034577 19 8 0.000143714 -0.000228099 -0.000421515 20 8 -0.000308221 0.000340361 0.000319793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421515 RMS 0.000122876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554831 RMS 0.000081052 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= -8.51D-06 DEPred=-8.96D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 7.2350D-01 1.1069D-01 Trust test= 9.50D-01 RLast= 3.69D-02 DXMaxT set to 4.30D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00278 0.00338 0.00391 0.00419 0.00506 Eigenvalues --- 0.00621 0.01134 0.03374 0.03824 0.04313 Eigenvalues --- 0.04692 0.04833 0.05055 0.05645 0.05653 Eigenvalues --- 0.05721 0.05779 0.07416 0.08005 0.08582 Eigenvalues --- 0.12509 0.15740 0.15998 0.16000 0.16000 Eigenvalues --- 0.16045 0.16136 0.16314 0.16561 0.17802 Eigenvalues --- 0.19536 0.19872 0.22312 0.25510 0.27396 Eigenvalues --- 0.29219 0.29985 0.30015 0.32362 0.33791 Eigenvalues --- 0.34029 0.34085 0.34123 0.34189 0.34225 Eigenvalues --- 0.34257 0.34376 0.34415 0.35872 0.36899 Eigenvalues --- 0.37938 0.42568 0.51701 0.57765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07453371D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93735 0.07641 -0.01376 Iteration 1 RMS(Cart)= 0.00156242 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 -0.00006 -0.00002 -0.00007 -0.00009 2.06019 R2 2.06030 -0.00005 -0.00001 -0.00007 -0.00008 2.06022 R3 2.05521 -0.00002 -0.00001 0.00001 0.00000 2.05521 R4 2.86694 -0.00014 0.00002 -0.00042 -0.00039 2.86654 R5 2.06955 -0.00007 -0.00004 -0.00004 -0.00008 2.06948 R6 2.87460 0.00001 0.00002 0.00001 0.00004 2.87464 R7 2.69542 0.00004 -0.00011 0.00038 0.00027 2.69569 R8 2.06309 -0.00007 -0.00001 -0.00012 -0.00012 2.06297 R9 2.06118 -0.00004 -0.00002 -0.00002 -0.00004 2.06114 R10 2.87512 0.00004 0.00001 0.00016 0.00017 2.87529 R11 2.05678 -0.00005 0.00000 -0.00011 -0.00011 2.05668 R12 2.85998 -0.00002 0.00002 -0.00005 -0.00003 2.85994 R13 2.76572 0.00022 -0.00002 0.00061 0.00060 2.76632 R14 2.05799 -0.00009 -0.00002 -0.00016 -0.00017 2.05782 R15 2.05817 -0.00005 -0.00003 -0.00001 -0.00004 2.05813 R16 2.05762 -0.00004 -0.00002 0.00000 -0.00003 2.05759 R17 2.69106 -0.00005 -0.00005 0.00001 -0.00004 2.69102 R18 1.81819 -0.00004 -0.00008 0.00021 0.00012 1.81832 R19 2.45580 0.00055 -0.00013 0.00121 0.00108 2.45688 A1 1.89663 0.00003 -0.00001 0.00018 0.00017 1.89680 A2 1.89276 0.00002 -0.00004 0.00028 0.00024 1.89299 A3 1.91970 -0.00005 -0.00001 -0.00023 -0.00024 1.91947 A4 1.89849 0.00001 -0.00001 0.00004 0.00003 1.89852 A5 1.92571 -0.00002 0.00002 -0.00019 -0.00017 1.92554 A6 1.92983 0.00001 0.00005 -0.00006 -0.00001 1.92982 A7 1.91222 -0.00002 -0.00002 0.00020 0.00018 1.91240 A8 1.95393 0.00013 0.00003 0.00063 0.00066 1.95459 A9 1.95190 -0.00004 -0.00004 -0.00017 -0.00021 1.95169 A10 1.92162 -0.00002 0.00006 -0.00003 0.00002 1.92164 A11 1.88801 0.00002 -0.00005 -0.00013 -0.00018 1.88783 A12 1.83398 -0.00007 0.00004 -0.00056 -0.00052 1.83346 A13 1.90378 -0.00006 -0.00003 -0.00017 -0.00020 1.90358 A14 1.88531 0.00001 -0.00002 0.00011 0.00008 1.88539 A15 1.99815 0.00009 0.00006 0.00019 0.00025 1.99840 A16 1.87644 0.00003 -0.00004 0.00032 0.00028 1.87671 A17 1.90058 0.00000 -0.00001 0.00018 0.00018 1.90076 A18 1.89593 -0.00007 0.00003 -0.00061 -0.00058 1.89535 A19 1.92646 0.00000 -0.00003 -0.00015 -0.00018 1.92629 A20 2.00996 0.00007 0.00004 0.00039 0.00043 2.01039 A21 1.89302 -0.00008 -0.00003 -0.00007 -0.00010 1.89291 A22 1.92967 -0.00007 -0.00001 -0.00057 -0.00058 1.92909 A23 1.77314 0.00000 0.00000 -0.00033 -0.00033 1.77281 A24 1.91639 0.00008 0.00002 0.00066 0.00068 1.91707 A25 1.93465 -0.00001 0.00000 0.00002 0.00002 1.93467 A26 1.91641 -0.00002 0.00003 -0.00019 -0.00016 1.91625 A27 1.92564 -0.00001 0.00003 -0.00017 -0.00014 1.92550 A28 1.89977 0.00003 -0.00003 0.00033 0.00030 1.90007 A29 1.89987 0.00001 0.00000 -0.00001 -0.00002 1.89985 A30 1.88662 0.00000 -0.00003 0.00002 0.00000 1.88662 A31 1.89073 -0.00022 -0.00026 -0.00019 -0.00045 1.89029 A32 1.76715 -0.00017 -0.00022 -0.00049 -0.00071 1.76644 A33 1.96451 0.00017 0.00012 0.00026 0.00038 1.96489 D1 -1.04576 -0.00002 -0.00002 -0.00014 -0.00016 -1.04592 D2 1.09126 0.00002 0.00005 0.00039 0.00044 1.09170 D3 -3.13900 0.00000 0.00009 0.00000 0.00008 -3.13892 D4 -3.13795 -0.00002 -0.00001 -0.00010 -0.00011 -3.13806 D5 -1.00093 0.00002 0.00006 0.00043 0.00049 -1.00044 D6 1.05200 0.00000 0.00009 0.00004 0.00013 1.05213 D7 1.04423 -0.00002 -0.00004 0.00002 -0.00003 1.04420 D8 -3.10194 0.00003 0.00003 0.00055 0.00058 -3.10136 D9 -1.04901 0.00000 0.00006 0.00015 0.00022 -1.04880 D10 0.97574 -0.00003 0.00006 -0.00130 -0.00124 0.97451 D11 -1.05883 -0.00003 0.00014 -0.00164 -0.00150 -1.06033 D12 3.10991 0.00000 0.00007 -0.00106 -0.00098 3.10892 D13 3.10740 0.00001 0.00009 -0.00062 -0.00054 3.10686 D14 1.07282 0.00001 0.00016 -0.00097 -0.00080 1.07202 D15 -1.04162 0.00004 0.00010 -0.00038 -0.00029 -1.04191 D16 -1.14650 -0.00001 0.00007 -0.00109 -0.00102 -1.14752 D17 3.10211 -0.00002 0.00015 -0.00144 -0.00129 3.10083 D18 0.98767 0.00001 0.00009 -0.00085 -0.00077 0.98690 D19 1.13448 -0.00007 0.00015 -0.00293 -0.00278 1.13170 D20 -0.97290 -0.00003 0.00024 -0.00299 -0.00275 -0.97565 D21 -3.02515 0.00002 0.00018 -0.00260 -0.00242 -3.02757 D22 -1.17941 0.00001 0.00023 -0.00040 -0.00017 -1.17958 D23 1.02053 -0.00003 0.00023 -0.00100 -0.00076 1.01977 D24 -3.10781 0.00006 0.00027 0.00009 0.00036 -3.10745 D25 0.95650 -0.00001 0.00023 -0.00036 -0.00012 0.95638 D26 -3.12675 -0.00004 0.00023 -0.00095 -0.00072 -3.12746 D27 -0.97190 0.00004 0.00027 0.00014 0.00041 -0.97149 D28 2.99519 -0.00001 0.00020 -0.00022 -0.00002 2.99517 D29 -1.08805 -0.00004 0.00020 -0.00081 -0.00061 -1.08867 D30 1.06679 0.00004 0.00023 0.00028 0.00051 1.06730 D31 0.92330 -0.00001 0.00016 -0.00238 -0.00222 0.92108 D32 -1.17635 -0.00002 0.00018 -0.00269 -0.00251 -1.17886 D33 3.02914 -0.00001 0.00018 -0.00250 -0.00232 3.02682 D34 3.12159 -0.00001 0.00015 -0.00276 -0.00261 3.11899 D35 1.02194 -0.00002 0.00017 -0.00306 -0.00289 1.01905 D36 -1.05575 -0.00001 0.00017 -0.00287 -0.00270 -1.05846 D37 -1.21911 -0.00001 0.00016 -0.00309 -0.00294 -1.22205 D38 2.96442 -0.00002 0.00017 -0.00340 -0.00322 2.96120 D39 0.88673 -0.00001 0.00017 -0.00321 -0.00304 0.88369 D40 -1.13534 -0.00003 0.00047 -0.00069 -0.00022 -1.13556 D41 3.11783 0.00000 0.00052 -0.00034 0.00018 3.11800 D42 1.07474 0.00005 0.00052 0.00020 0.00072 1.07546 D43 1.95037 0.00000 -0.00005 -0.00157 -0.00163 1.94875 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005838 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-1.211920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.653926 2.320160 1.127341 2 6 0 2.046065 1.627136 0.382700 3 1 0 2.070900 2.130615 -0.583981 4 1 0 3.061759 1.358298 0.663587 5 6 0 1.168267 0.392082 0.311129 6 1 0 1.149188 -0.101579 1.288484 7 6 0 -0.247702 0.724694 -0.134321 8 1 0 -0.206841 1.247029 -1.092054 9 1 0 -0.678843 1.410707 0.595852 10 6 0 -1.166339 -0.480728 -0.269001 11 1 0 -0.843582 -1.112630 -1.094244 12 6 0 -1.341306 -1.301108 0.990679 13 1 0 -1.642275 -0.670005 1.825508 14 1 0 -0.403720 -1.794760 1.242502 15 1 0 -2.098033 -2.069286 0.839621 16 8 0 1.648775 -0.544994 -0.651108 17 8 0 2.918331 -1.021408 -0.216234 18 1 0 2.712057 -1.937147 -0.004756 19 8 0 -2.470799 -0.018286 -0.745926 20 8 0 -3.072307 0.750716 0.112645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090203 0.000000 3 H 1.771558 1.090220 0.000000 4 H 1.766985 1.087569 1.770509 0.000000 5 C 2.149314 1.516908 2.153710 2.154788 0.000000 6 H 2.479021 2.147857 3.055875 2.485893 1.095120 7 C 2.784509 2.518547 2.748586 3.462751 1.521191 8 H 3.088653 2.719369 2.495389 3.711927 2.142610 9 H 2.559569 2.741788 3.077558 3.741582 2.128492 10 C 4.212913 3.897094 4.171096 4.704099 2.559049 11 H 4.791350 4.247087 4.390127 4.944405 2.878674 12 C 4.701454 4.518687 5.089148 5.154261 3.102682 13 H 4.504826 4.578471 5.238012 5.252809 3.364598 14 H 4.602144 4.295356 4.986818 4.720854 2.849715 15 H 5.781627 5.571881 6.086527 6.196997 4.123876 16 O 3.372241 2.438186 2.709535 2.710621 1.426498 17 O 3.817065 2.852080 3.284604 2.541192 2.310582 18 H 4.530557 3.646613 4.158518 3.380671 2.812184 19 O 5.098119 4.937942 5.027030 5.872896 3.811636 20 O 5.082326 5.199882 5.370474 6.188655 4.260338 6 7 8 9 10 6 H 0.000000 7 C 2.158333 0.000000 8 H 3.053608 1.091676 0.000000 9 H 2.471527 1.090711 1.760286 0.000000 10 C 2.816235 1.521537 2.140840 2.136153 0.000000 11 H 3.266611 2.156916 2.444061 3.041512 1.088346 12 C 2.780309 2.562317 3.481062 2.819342 1.513417 13 H 2.898925 2.780458 3.774607 2.601848 2.156226 14 H 2.297933 2.875349 3.839452 3.281596 2.143108 15 H 3.823322 3.489787 4.278542 3.766149 2.149562 16 O 2.051394 2.340043 2.617077 3.285952 2.841654 17 O 2.498025 3.616538 3.959743 4.417503 4.120636 18 H 2.735752 3.982758 4.454342 4.802818 4.151257 19 O 4.153320 2.422445 2.616550 2.655842 1.463874 20 O 4.464305 2.835501 3.147780 2.529377 2.301048 11 12 13 14 15 11 H 0.000000 12 C 2.151779 0.000000 13 H 3.059212 1.088951 0.000000 14 H 2.473694 1.089117 1.771719 0.000000 15 H 2.495731 1.088830 1.771349 1.763059 0.000000 16 O 2.594306 3.493960 4.120711 3.059478 4.310952 17 O 3.864092 4.436144 5.009124 3.709718 5.232283 18 H 3.809118 4.221989 4.890371 3.359166 4.885428 19 O 1.991670 2.436633 2.779112 3.373799 2.619067 20 O 3.145768 2.824410 2.645248 3.857121 3.070849 16 17 18 19 20 16 O 0.000000 17 O 1.424029 0.000000 18 H 1.867198 0.962211 0.000000 19 O 4.154191 5.507227 5.576142 0.000000 20 O 4.954876 6.255903 6.379440 1.300123 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 1.646108 2.326348 1.128286 2 6 0 2.043269 1.635023 0.384730 3 1 0 2.070172 2.139162 -0.581552 4 1 0 3.058739 1.369241 0.669311 5 6 0 1.169677 0.397232 0.309096 6 1 0 1.148458 -0.097077 1.286080 7 6 0 -0.245641 0.725617 -0.141528 8 1 0 -0.202807 1.248657 -1.098790 9 1 0 -0.681727 1.409817 0.587409 10 6 0 -1.159927 -0.482634 -0.280408 11 1 0 -0.832036 -1.113010 -1.104793 12 6 0 -1.337065 -1.304326 0.978114 13 1 0 -1.643202 -0.674685 1.812168 14 1 0 -0.398878 -1.795151 1.233202 15 1 0 -2.090770 -2.074810 0.823730 16 8 0 1.656806 -0.537733 -0.651864 17 8 0 2.926210 -1.010377 -0.212457 18 1 0 2.722045 -1.926894 -0.002305 19 8 0 -2.464031 -0.024047 -0.762006 20 8 0 -3.071232 0.742523 0.094730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0459487 0.8257368 0.7332723 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 494.4988504928 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 = 494.4868065195 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000246 -0.000037 0.000036 Ang= -0.03 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) = -497.865409409 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0058 = 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 0.000003265 -0.000020227 -0.000021854 2 6 0.000003401 -0.000022169 0.000004316 3 1 -0.000002206 -0.000010329 0.000018530 4 1 -0.000036539 0.000014077 -0.000010888 5 6 0.000019862 0.000111170 0.000048848 6 1 -0.000006804 -0.000009272 -0.000029461 7 6 -0.000038728 0.000022918 -0.000031749 8 1 0.000004766 -0.000022655 0.000029694 9 1 -0.000009816 -0.000012451 -0.000006939 10 6 0.000018943 -0.000026138 0.000045593 11 1 -0.000009431 0.000001254 0.000002253 12 6 -0.000008310 0.000030841 0.000013566 13 1 0.000004123 -0.000019384 -0.000005622 14 1 -0.000021427 0.000011550 -0.000029839 15 1 0.000014653 0.000025882 0.000006217 16 8 -0.000019254 -0.000037477 -0.000033401 17 8 -0.000001704 -0.000118318 0.000039381 18 1 0.000033443 0.000097232 -0.000031804 19 8 0.000021630 -0.000000595 -0.000025270 20 8 0.000030134 -0.000015909 0.000018429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118318 RMS 0.000032737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106494 RMS 0.000022164 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= -1.16D-06 DEPred=-1.21D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 7.2350D-01 3.1355D-02 Trust test= 9.56D-01 RLast= 1.05D-02 DXMaxT set to 4.30D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00285 0.00336 0.00392 0.00420 0.00484 Eigenvalues --- 0.00625 0.01143 0.03366 0.03910 0.04300 Eigenvalues --- 0.04738 0.04825 0.05047 0.05646 0.05655 Eigenvalues --- 0.05719 0.05763 0.07375 0.08008 0.08571 Eigenvalues --- 0.12376 0.15587 0.15991 0.16000 0.16002 Eigenvalues --- 0.16040 0.16173 0.16319 0.16577 0.17574 Eigenvalues --- 0.19593 0.19780 0.22260 0.25430 0.27731 Eigenvalues --- 0.29312 0.29917 0.30050 0.32359 0.33817 Eigenvalues --- 0.34017 0.34076 0.34121 0.34191 0.34238 Eigenvalues --- 0.34291 0.34386 0.34476 0.35898 0.37289 Eigenvalues --- 0.38712 0.42798 0.53846 0.58587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.98206752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01277 0.00210 -0.04130 0.02644 Iteration 1 RMS(Cart)= 0.00089872 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 -0.00003 -0.00002 -0.00005 -0.00008 2.06011 R2 2.06022 -0.00002 -0.00003 -0.00003 -0.00006 2.06015 R3 2.05521 -0.00004 -0.00002 -0.00008 -0.00010 2.05511 R4 2.86654 -0.00005 -0.00008 -0.00010 -0.00018 2.86636 R5 2.06948 -0.00002 -0.00004 -0.00002 -0.00006 2.06941 R6 2.87464 -0.00001 -0.00003 0.00004 0.00001 2.87465 R7 2.69569 0.00006 0.00004 0.00014 0.00018 2.69587 R8 2.06297 -0.00004 -0.00003 -0.00007 -0.00011 2.06286 R9 2.06114 -0.00001 -0.00003 0.00001 -0.00002 2.06113 R10 2.87529 -0.00004 -0.00005 -0.00003 -0.00008 2.87521 R11 2.05668 0.00000 -0.00003 0.00002 -0.00001 2.05667 R12 2.85994 -0.00004 -0.00008 -0.00003 -0.00011 2.85983 R13 2.76632 -0.00005 0.00007 -0.00012 -0.00005 2.76627 R14 2.05782 -0.00002 -0.00003 -0.00003 -0.00006 2.05776 R15 2.05813 -0.00003 -0.00002 -0.00007 -0.00009 2.05805 R16 2.05759 -0.00003 -0.00002 -0.00005 -0.00007 2.05752 R17 2.69102 0.00004 0.00017 -0.00004 0.00013 2.69115 R18 1.81832 -0.00011 -0.00003 -0.00015 -0.00018 1.81814 R19 2.45688 -0.00001 0.00006 0.00005 0.00012 2.45699 A1 1.89680 0.00000 0.00002 -0.00002 0.00000 1.89680 A2 1.89299 0.00000 0.00002 0.00000 0.00002 1.89302 A3 1.91947 -0.00001 -0.00003 -0.00009 -0.00011 1.91936 A4 1.89852 0.00000 0.00002 -0.00001 0.00001 1.89853 A5 1.92554 0.00000 -0.00002 0.00003 0.00000 1.92554 A6 1.92982 0.00001 -0.00001 0.00008 0.00007 1.92988 A7 1.91240 0.00001 0.00002 0.00011 0.00013 1.91253 A8 1.95459 0.00000 0.00000 0.00012 0.00012 1.95471 A9 1.95169 0.00001 0.00000 0.00009 0.00009 1.95178 A10 1.92164 0.00000 0.00000 -0.00008 -0.00007 1.92157 A11 1.88783 -0.00001 -0.00004 -0.00015 -0.00019 1.88764 A12 1.83346 -0.00001 0.00001 -0.00012 -0.00010 1.83335 A13 1.90358 0.00000 -0.00004 0.00002 -0.00002 1.90357 A14 1.88539 0.00001 0.00005 0.00001 0.00006 1.88545 A15 1.99840 -0.00001 -0.00002 0.00000 -0.00001 1.99838 A16 1.87671 0.00000 0.00003 0.00005 0.00008 1.87679 A17 1.90076 0.00001 0.00000 0.00009 0.00009 1.90085 A18 1.89535 -0.00001 -0.00002 -0.00018 -0.00020 1.89516 A19 1.92629 0.00001 -0.00002 0.00019 0.00017 1.92646 A20 2.01039 0.00000 0.00004 0.00001 0.00005 2.01044 A21 1.89291 -0.00002 0.00005 -0.00033 -0.00029 1.89263 A22 1.92909 0.00000 -0.00003 0.00010 0.00008 1.92917 A23 1.77281 0.00000 -0.00003 -0.00002 -0.00005 1.77276 A24 1.91707 0.00001 0.00000 0.00002 0.00002 1.91709 A25 1.93467 0.00003 -0.00006 0.00027 0.00021 1.93488 A26 1.91625 -0.00003 0.00000 -0.00022 -0.00022 1.91603 A27 1.92550 0.00000 0.00000 -0.00006 -0.00006 1.92543 A28 1.90007 0.00001 0.00002 0.00010 0.00012 1.90019 A29 1.89985 -0.00001 0.00002 -0.00006 -0.00004 1.89982 A30 1.88662 0.00001 0.00001 -0.00003 -0.00002 1.88660 A31 1.89029 0.00002 0.00005 -0.00012 -0.00007 1.89022 A32 1.76644 0.00001 0.00001 -0.00010 -0.00009 1.76635 A33 1.96489 -0.00009 -0.00001 -0.00028 -0.00029 1.96461 D1 -1.04592 0.00000 0.00005 -0.00026 -0.00021 -1.04613 D2 1.09170 0.00000 0.00007 -0.00019 -0.00012 1.09158 D3 -3.13892 0.00000 0.00009 -0.00020 -0.00011 -3.13903 D4 -3.13806 0.00000 0.00006 -0.00020 -0.00014 -3.13820 D5 -1.00044 0.00000 0.00008 -0.00014 -0.00006 -1.00050 D6 1.05213 0.00000 0.00010 -0.00015 -0.00005 1.05208 D7 1.04420 0.00000 0.00006 -0.00026 -0.00020 1.04400 D8 -3.10136 0.00000 0.00007 -0.00020 -0.00012 -3.10149 D9 -1.04880 0.00000 0.00009 -0.00021 -0.00011 -1.04891 D10 0.97451 0.00001 0.00012 0.00038 0.00050 0.97500 D11 -1.06033 0.00000 0.00008 0.00030 0.00038 -1.05996 D12 3.10892 0.00001 0.00008 0.00052 0.00059 3.10952 D13 3.10686 0.00001 0.00014 0.00055 0.00070 3.10755 D14 1.07202 0.00000 0.00010 0.00048 0.00058 1.07260 D15 -1.04191 0.00001 0.00010 0.00069 0.00080 -1.04112 D16 -1.14752 -0.00001 0.00010 0.00028 0.00038 -1.14713 D17 3.10083 -0.00001 0.00006 0.00020 0.00027 3.10109 D18 0.98690 0.00000 0.00006 0.00042 0.00048 0.98738 D19 1.13170 0.00001 0.00005 -0.00018 -0.00013 1.13157 D20 -0.97565 -0.00001 0.00005 -0.00027 -0.00022 -0.97587 D21 -3.02757 0.00001 0.00006 -0.00006 0.00000 -3.02757 D22 -1.17958 0.00000 0.00025 -0.00079 -0.00053 -1.18011 D23 1.01977 0.00000 0.00022 -0.00047 -0.00025 1.01952 D24 -3.10745 0.00000 0.00028 -0.00069 -0.00041 -3.10786 D25 0.95638 -0.00001 0.00019 -0.00069 -0.00050 0.95588 D26 -3.12746 0.00000 0.00016 -0.00037 -0.00021 -3.12767 D27 -0.97149 0.00000 0.00022 -0.00059 -0.00037 -0.97187 D28 2.99517 -0.00001 0.00021 -0.00067 -0.00046 2.99471 D29 -1.08867 0.00000 0.00018 -0.00035 -0.00017 -1.08884 D30 1.06730 0.00000 0.00024 -0.00058 -0.00034 1.06697 D31 0.92108 -0.00002 0.00015 -0.00156 -0.00142 0.91967 D32 -1.17886 -0.00002 0.00015 -0.00171 -0.00156 -1.18042 D33 3.02682 -0.00001 0.00014 -0.00150 -0.00136 3.02546 D34 3.11899 0.00000 0.00012 -0.00120 -0.00108 3.11791 D35 1.01905 -0.00001 0.00013 -0.00135 -0.00122 1.01782 D36 -1.05846 0.00000 0.00011 -0.00113 -0.00102 -1.05948 D37 -1.22205 0.00001 0.00006 -0.00115 -0.00109 -1.22314 D38 2.96120 0.00000 0.00007 -0.00130 -0.00123 2.95996 D39 0.88369 0.00001 0.00005 -0.00109 -0.00104 0.88266 D40 -1.13556 0.00000 -0.00029 -0.00024 -0.00053 -1.13610 D41 3.11800 0.00000 -0.00027 -0.00032 -0.00059 3.11741 D42 1.07546 -0.00001 -0.00021 -0.00044 -0.00066 1.07480 D43 1.94875 0.00002 0.00237 0.00156 0.00393 1.95267 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004995 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-1.526662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.653169 2.320195 1.127519 2 6 0 2.045801 1.627232 0.383144 3 1 0 2.071056 2.130653 -0.583518 4 1 0 3.061334 1.358552 0.664557 5 6 0 1.168157 0.392205 0.311230 6 1 0 1.148682 -0.101580 1.288477 7 6 0 -0.247696 0.724555 -0.134799 8 1 0 -0.206556 1.246377 -1.092735 9 1 0 -0.679164 1.410828 0.594924 10 6 0 -1.166258 -0.480924 -0.268996 11 1 0 -0.843736 -1.113152 -1.094073 12 6 0 -1.341330 -1.300753 0.990957 13 1 0 -1.641007 -0.669293 1.825941 14 1 0 -0.404124 -1.795425 1.241997 15 1 0 -2.098991 -2.068076 0.840522 16 8 0 1.649057 -0.545003 -0.650821 17 8 0 2.918575 -1.021236 -0.215416 18 1 0 2.713094 -1.937847 -0.007399 19 8 0 -2.470603 -0.018328 -0.746005 20 8 0 -3.071936 0.750525 0.112915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090161 0.000000 3 H 1.771498 1.090187 0.000000 4 H 1.766924 1.087515 1.770447 0.000000 5 C 2.149118 1.516813 2.153603 2.154713 0.000000 6 H 2.478993 2.147845 3.055815 2.485860 1.095086 7 C 2.784385 2.518575 2.748649 3.462745 1.521197 8 H 3.088881 2.719629 2.495748 3.712110 2.142560 9 H 2.559371 2.741735 3.077431 3.741511 2.128537 10 C 4.212563 3.897041 4.171266 4.704012 2.559006 11 H 4.791437 4.247504 4.390779 4.944863 2.879008 12 C 4.700738 4.518317 5.088998 5.153823 3.102525 13 H 4.502935 4.576925 5.236851 5.250998 3.363410 14 H 4.602596 4.295852 4.987295 4.721272 2.850284 15 H 5.780830 5.571696 6.086584 6.196911 4.124001 16 O 3.372221 2.438257 2.709566 2.710770 1.426593 17 O 3.817052 2.852085 3.284538 2.541284 2.310657 18 H 4.532373 3.647958 4.158944 3.382166 2.813805 19 O 5.097477 4.937687 5.027046 5.872632 3.811411 20 O 5.081328 5.199314 5.370302 6.187973 4.259825 6 7 8 9 10 6 H 0.000000 7 C 2.158260 0.000000 8 H 3.053494 1.091619 0.000000 9 H 2.471722 1.090702 1.760283 0.000000 10 C 2.815772 1.521494 2.140828 2.135965 0.000000 11 H 3.266428 2.156997 2.444049 3.041426 1.088340 12 C 2.779693 2.562272 3.481000 2.819217 1.513358 13 H 2.897159 2.780042 3.774403 2.601433 2.156300 14 H 2.298365 2.875819 3.839605 3.282440 2.142863 15 H 3.822977 3.489603 4.278364 3.765502 2.149435 16 O 2.051311 2.340028 2.616798 3.285996 2.841812 17 O 2.497996 3.616567 3.959570 4.417614 4.120761 18 H 2.738350 3.983829 4.454390 4.804564 4.152160 19 O 4.152742 2.422140 2.616412 2.655152 1.463847 20 O 4.463367 2.835201 3.147994 2.528575 2.300854 11 12 13 14 15 11 H 0.000000 12 C 2.151777 0.000000 13 H 3.059270 1.088920 0.000000 14 H 2.473050 1.089071 1.771735 0.000000 15 H 2.496037 1.088791 1.771269 1.762979 0.000000 16 O 2.594856 3.494139 4.119990 3.059716 4.311811 17 O 3.864643 4.436243 5.008073 3.709953 5.233245 18 H 3.809464 4.223856 4.891683 3.361298 4.887954 19 O 1.991604 2.436578 2.779729 3.373509 2.618516 20 O 3.145630 2.823774 2.645355 3.856671 3.069291 16 17 18 19 20 16 O 0.000000 17 O 1.424097 0.000000 18 H 1.867132 0.962117 0.000000 19 O 4.154280 5.507321 5.576810 0.000000 20 O 4.954741 6.255650 6.380313 1.300185 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 1.645323 2.326469 1.128032 2 6 0 2.042940 1.635139 0.384785 3 1 0 2.070219 2.139136 -0.581522 4 1 0 3.058259 1.369539 0.669868 5 6 0 1.169498 0.397370 0.308960 6 1 0 1.147928 -0.096977 1.285878 7 6 0 -0.245722 0.725456 -0.142208 8 1 0 -0.202649 1.247900 -1.099720 9 1 0 -0.682098 1.409981 0.586238 10 6 0 -1.159942 -0.482862 -0.280454 11 1 0 -0.832324 -1.113639 -1.104634 12 6 0 -1.337131 -1.303893 0.978421 13 1 0 -1.641938 -0.673817 1.812593 14 1 0 -0.399306 -1.795717 1.232723 15 1 0 -2.091783 -2.073538 0.824759 16 8 0 1.656973 -0.537811 -0.651754 17 8 0 2.926356 -1.010237 -0.211832 18 1 0 2.723009 -1.927603 -0.005048 19 8 0 -2.463953 -0.024162 -0.762117 20 8 0 -3.070939 0.742336 0.094929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0460791 0.8257666 0.7333217 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 494.5065532928 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 = 494.4945101538 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000012 -0.000015 Ang= 0.01 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) = -497.865409595 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0058 = 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 -0.000000156 0.000001420 -0.000002807 2 6 -0.000006786 -0.000014094 -0.000010387 3 1 0.000000157 0.000002799 -0.000001193 4 1 -0.000003696 0.000004365 -0.000001374 5 6 -0.000001334 0.000004630 0.000023759 6 1 0.000001821 -0.000001115 -0.000007129 7 6 0.000011034 0.000002771 -0.000000434 8 1 -0.000000166 -0.000003988 -0.000000845 9 1 -0.000000264 -0.000002729 -0.000003512 10 6 -0.000014064 -0.000000529 0.000001820 11 1 0.000007483 -0.000004913 0.000005896 12 6 0.000009535 0.000013371 0.000002651 13 1 0.000003947 -0.000004662 0.000001134 14 1 0.000002837 -0.000002705 -0.000002561 15 1 -0.000001378 0.000003583 0.000002612 16 8 -0.000019842 0.000001047 -0.000021074 17 8 0.000010565 -0.000027155 0.000017799 18 1 0.000003040 0.000026235 -0.000005361 19 8 -0.000019674 0.000037954 0.000037012 20 8 0.000016941 -0.000036282 -0.000036007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037954 RMS 0.000013366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053234 RMS 0.000007976 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= -1.86D-07 DEPred=-1.53D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.93D-03 DXMaxT set to 4.30D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00317 0.00382 0.00418 0.00470 Eigenvalues --- 0.00610 0.01169 0.03359 0.04100 0.04274 Eigenvalues --- 0.04744 0.04817 0.05070 0.05643 0.05651 Eigenvalues --- 0.05717 0.05750 0.07378 0.08011 0.08564 Eigenvalues --- 0.12387 0.15550 0.15978 0.16000 0.16008 Eigenvalues --- 0.16040 0.16230 0.16329 0.16541 0.17525 Eigenvalues --- 0.19683 0.20119 0.22648 0.24803 0.28379 Eigenvalues --- 0.29473 0.29801 0.30023 0.32550 0.33824 Eigenvalues --- 0.34023 0.34089 0.34128 0.34195 0.34245 Eigenvalues --- 0.34304 0.34387 0.34481 0.35729 0.37317 Eigenvalues --- 0.39069 0.43491 0.52057 0.60709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.20977234D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12575 -0.10580 -0.01979 -0.00021 0.00006 Iteration 1 RMS(Cart)= 0.00055201 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06009 R2 2.06015 0.00000 -0.00001 0.00000 -0.00001 2.06015 R3 2.05511 0.00000 -0.00001 -0.00001 -0.00003 2.05508 R4 2.86636 -0.00001 -0.00003 -0.00005 -0.00008 2.86628 R5 2.06941 -0.00001 -0.00001 -0.00001 -0.00002 2.06939 R6 2.87465 -0.00001 0.00000 -0.00005 -0.00004 2.87460 R7 2.69587 0.00000 0.00003 0.00003 0.00006 2.69593 R8 2.06286 0.00000 -0.00002 -0.00001 -0.00002 2.06284 R9 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06112 R10 2.87521 -0.00001 -0.00001 -0.00003 -0.00003 2.87517 R11 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R12 2.85983 -0.00001 -0.00001 -0.00003 -0.00004 2.85979 R13 2.76627 0.00000 0.00001 0.00001 0.00001 2.76628 R14 2.05776 0.00000 -0.00001 -0.00001 -0.00003 2.05773 R15 2.05805 0.00000 -0.00001 0.00001 0.00000 2.05804 R16 2.05752 0.00000 -0.00001 0.00000 -0.00001 2.05750 R17 2.69115 0.00002 0.00002 0.00002 0.00004 2.69119 R18 1.81814 -0.00003 -0.00002 -0.00005 -0.00007 1.81807 R19 2.45699 -0.00005 0.00004 -0.00008 -0.00004 2.45695 A1 1.89680 0.00000 0.00000 -0.00002 -0.00002 1.89678 A2 1.89302 0.00000 0.00001 -0.00001 -0.00001 1.89301 A3 1.91936 0.00000 -0.00002 -0.00002 -0.00004 1.91931 A4 1.89853 0.00000 0.00000 0.00000 0.00000 1.89854 A5 1.92554 0.00000 0.00000 0.00003 0.00003 1.92557 A6 1.92988 0.00000 0.00001 0.00003 0.00003 1.92992 A7 1.91253 0.00000 0.00002 0.00006 0.00008 1.91261 A8 1.95471 -0.00001 0.00003 -0.00003 0.00000 1.95471 A9 1.95178 0.00000 0.00001 0.00000 0.00001 1.95179 A10 1.92157 0.00000 -0.00001 0.00002 0.00001 1.92157 A11 1.88764 0.00000 -0.00003 -0.00002 -0.00004 1.88760 A12 1.83335 0.00000 -0.00002 -0.00004 -0.00006 1.83329 A13 1.90357 0.00000 -0.00001 0.00004 0.00003 1.90360 A14 1.88545 0.00000 0.00001 0.00001 0.00002 1.88547 A15 1.99838 -0.00001 0.00000 -0.00007 -0.00006 1.99832 A16 1.87679 0.00000 0.00002 0.00003 0.00005 1.87684 A17 1.90085 0.00000 0.00002 0.00003 0.00004 1.90089 A18 1.89516 0.00000 -0.00004 -0.00004 -0.00007 1.89508 A19 1.92646 0.00000 0.00002 -0.00004 -0.00002 1.92644 A20 2.01044 -0.00001 0.00001 -0.00006 -0.00005 2.01040 A21 1.89263 0.00000 -0.00004 0.00005 0.00001 1.89264 A22 1.92917 0.00000 0.00000 -0.00008 -0.00008 1.92909 A23 1.77276 0.00000 -0.00001 0.00005 0.00004 1.77279 A24 1.91709 0.00001 0.00002 0.00010 0.00012 1.91721 A25 1.93488 0.00001 0.00003 0.00008 0.00011 1.93499 A26 1.91603 0.00000 -0.00003 -0.00005 -0.00008 1.91595 A27 1.92543 0.00000 -0.00001 -0.00003 -0.00004 1.92539 A28 1.90019 0.00000 0.00002 0.00002 0.00004 1.90024 A29 1.89982 0.00000 0.00000 -0.00001 -0.00002 1.89980 A30 1.88660 0.00000 0.00000 0.00000 -0.00001 1.88659 A31 1.89022 -0.00002 -0.00002 -0.00006 -0.00008 1.89014 A32 1.76635 -0.00001 -0.00002 -0.00001 -0.00003 1.76632 A33 1.96461 0.00002 -0.00003 0.00006 0.00003 1.96464 D1 -1.04613 0.00000 -0.00003 -0.00010 -0.00013 -1.04626 D2 1.09158 0.00000 -0.00001 -0.00006 -0.00006 1.09151 D3 -3.13903 0.00000 -0.00001 -0.00012 -0.00014 -3.13917 D4 -3.13820 0.00000 -0.00002 -0.00008 -0.00010 -3.13830 D5 -1.00050 0.00000 0.00000 -0.00003 -0.00003 -1.00053 D6 1.05208 0.00000 0.00000 -0.00010 -0.00011 1.05198 D7 1.04400 0.00000 -0.00003 -0.00012 -0.00014 1.04385 D8 -3.10149 0.00000 0.00000 -0.00007 -0.00008 -3.10156 D9 -1.04891 0.00000 -0.00001 -0.00014 -0.00015 -1.04906 D10 0.97500 0.00000 0.00004 0.00014 0.00018 0.97518 D11 -1.05996 0.00000 0.00002 0.00008 0.00009 -1.05986 D12 3.10952 0.00000 0.00005 0.00016 0.00021 3.10973 D13 3.10755 0.00000 0.00008 0.00021 0.00029 3.10784 D14 1.07260 0.00000 0.00006 0.00015 0.00020 1.07280 D15 -1.04112 0.00000 0.00009 0.00023 0.00033 -1.04079 D16 -1.14713 0.00000 0.00003 0.00018 0.00021 -1.14693 D17 3.10109 0.00000 0.00001 0.00011 0.00012 3.10122 D18 0.98738 0.00000 0.00005 0.00020 0.00024 0.98762 D19 1.13157 0.00001 -0.00007 0.00019 0.00012 1.13169 D20 -0.97587 0.00000 -0.00008 0.00012 0.00004 -0.97583 D21 -3.02757 0.00000 -0.00005 0.00013 0.00008 -3.02748 D22 -1.18011 0.00000 -0.00007 -0.00039 -0.00047 -1.18058 D23 1.01952 -0.00001 -0.00005 -0.00059 -0.00064 1.01889 D24 -3.10786 0.00000 -0.00004 -0.00046 -0.00050 -3.10836 D25 0.95588 0.00000 -0.00007 -0.00037 -0.00044 0.95544 D26 -3.12767 -0.00001 -0.00004 -0.00057 -0.00061 -3.12828 D27 -0.97187 0.00000 -0.00004 -0.00043 -0.00047 -0.97234 D28 2.99471 0.00000 -0.00006 -0.00034 -0.00039 2.99432 D29 -1.08884 0.00000 -0.00003 -0.00053 -0.00056 -1.08940 D30 1.06697 0.00000 -0.00003 -0.00040 -0.00043 1.06654 D31 0.91967 0.00000 -0.00022 -0.00058 -0.00080 0.91887 D32 -1.18042 0.00000 -0.00025 -0.00062 -0.00087 -1.18128 D33 3.02546 0.00000 -0.00022 -0.00056 -0.00078 3.02468 D34 3.11791 0.00000 -0.00019 -0.00075 -0.00094 3.11697 D35 1.01782 -0.00001 -0.00021 -0.00080 -0.00101 1.01682 D36 -1.05948 0.00000 -0.00018 -0.00074 -0.00092 -1.06040 D37 -1.22314 0.00000 -0.00020 -0.00068 -0.00087 -1.22401 D38 2.95996 0.00000 -0.00022 -0.00072 -0.00094 2.95902 D39 0.88266 0.00000 -0.00019 -0.00066 -0.00086 0.88180 D40 -1.13610 0.00000 -0.00007 -0.00090 -0.00097 -1.13707 D41 3.11741 0.00000 -0.00007 -0.00090 -0.00097 3.11644 D42 1.07480 -0.00001 -0.00007 -0.00087 -0.00094 1.07386 D43 1.95267 0.00000 0.00046 -0.00039 0.00008 1.95275 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002824 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-2.913958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.652900 2.320242 1.127449 2 6 0 2.045723 1.627202 0.383257 3 1 0 2.071279 2.130551 -0.583430 4 1 0 3.061151 1.358521 0.664993 5 6 0 1.168035 0.392266 0.311235 6 1 0 1.148299 -0.101540 1.288453 7 6 0 -0.247671 0.724679 -0.135138 8 1 0 -0.206315 1.246260 -1.093182 9 1 0 -0.679238 1.411109 0.594369 10 6 0 -1.166287 -0.480758 -0.269144 11 1 0 -0.843926 -1.112990 -1.094280 12 6 0 -1.340916 -1.300644 0.990808 13 1 0 -1.639512 -0.669210 1.826180 14 1 0 -0.403827 -1.795998 1.240924 15 1 0 -2.099198 -2.067428 0.840805 16 8 0 1.649033 -0.545034 -0.650722 17 8 0 2.918385 -1.021406 -0.214917 18 1 0 2.712733 -1.937965 -0.007016 19 8 0 -2.470735 -0.018132 -0.745861 20 8 0 -3.072392 0.749780 0.113642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090154 0.000000 3 H 1.771477 1.090182 0.000000 4 H 1.766902 1.087501 1.770434 0.000000 5 C 2.149044 1.516770 2.153582 2.154688 0.000000 6 H 2.479027 2.147860 3.055826 2.485856 1.095075 7 C 2.784263 2.518519 2.748631 3.462696 1.521174 8 H 3.088903 2.719681 2.495848 3.712158 2.142553 9 H 2.559212 2.741656 3.077361 3.741425 2.128526 10 C 4.212350 3.896939 4.171277 4.703912 2.558920 11 H 4.791378 4.247569 4.390894 4.945000 2.879107 12 C 4.700257 4.517823 5.088654 5.153203 3.102031 13 H 4.501669 4.575642 5.235920 5.249408 3.362158 14 H 4.602872 4.295833 4.987204 4.721096 2.850187 15 H 5.780316 5.571357 6.086408 6.196550 4.123754 16 O 3.372198 2.438255 2.709535 2.710850 1.426623 17 O 3.817068 2.852100 3.284543 2.541392 2.310634 18 H 4.532393 3.647962 4.158911 3.382279 2.813779 19 O 5.097220 4.937654 5.027237 5.872601 3.811368 20 O 5.081588 5.199776 5.371201 6.188287 4.260056 6 7 8 9 10 6 H 0.000000 7 C 2.158236 0.000000 8 H 3.053479 1.091607 0.000000 9 H 2.471792 1.090696 1.760300 0.000000 10 C 2.815533 1.521477 2.140836 2.135892 0.000000 11 H 3.266406 2.156966 2.443893 3.041338 1.088341 12 C 2.778963 2.562201 3.480956 2.819324 1.513336 13 H 2.895391 2.779734 3.774355 2.601387 2.156349 14 H 2.298378 2.876064 3.839583 3.283203 2.142780 15 H 3.822478 3.489481 4.278299 3.765268 2.149379 16 O 2.051298 2.339975 2.616644 3.285969 2.841788 17 O 2.497895 3.616502 3.959472 4.417574 4.120654 18 H 2.738275 3.983726 4.454199 4.804521 4.151982 19 O 4.152445 2.422140 2.616661 2.654884 1.463853 20 O 4.463089 2.835767 3.149176 2.528961 2.300866 11 12 13 14 15 11 H 0.000000 12 C 2.151699 0.000000 13 H 3.059247 1.088906 0.000000 14 H 2.472522 1.089068 1.771749 0.000000 15 H 2.496240 1.088784 1.771240 1.762967 0.000000 16 O 2.595026 3.493617 4.118859 3.058998 4.311794 17 O 3.864797 4.435470 5.006451 3.708983 5.233054 18 H 3.809533 4.223020 4.890029 3.360127 4.887764 19 O 1.991637 2.436667 2.780329 3.373460 2.618237 20 O 3.145640 2.823415 2.645650 3.856552 3.067986 16 17 18 19 20 16 O 0.000000 17 O 1.424118 0.000000 18 H 1.867102 0.962079 0.000000 19 O 4.154415 5.507366 5.576736 0.000000 20 O 4.955063 6.255755 6.380141 1.300164 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 1.645135 2.326561 1.127821 2 6 0 2.042932 1.635151 0.384757 3 1 0 2.070500 2.139072 -0.581577 4 1 0 3.058148 1.369548 0.670150 5 6 0 1.169443 0.397474 0.308841 6 1 0 1.147626 -0.096891 1.285733 7 6 0 -0.245634 0.725622 -0.142652 8 1 0 -0.202357 1.247821 -1.100274 9 1 0 -0.682098 1.410308 0.585580 10 6 0 -1.159913 -0.482654 -0.280689 11 1 0 -0.832468 -1.113439 -1.104931 12 6 0 -1.336642 -1.303732 0.978193 13 1 0 -1.640359 -0.673675 1.812758 14 1 0 -0.398926 -1.796239 1.231561 15 1 0 -2.091922 -2.072841 0.824976 16 8 0 1.657002 -0.537805 -0.651780 17 8 0 2.926224 -1.010370 -0.211472 18 1 0 2.722706 -1.927683 -0.004799 19 8 0 -2.464033 -0.023924 -0.762046 20 8 0 -3.071330 0.741637 0.095586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0464850 0.8257648 0.7333308 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 494.5127127305 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 = 494.5006685953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000016 -0.000014 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. DSYEVD-2 returned Info= 223612 IAlg= 4 N= 667 NDim= 667 NE2= 2412025 trying DSYEV. SCF Done: E(UwB97XD) = -497.865409626 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0058 = 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 0.000000492 0.000006264 0.000001380 2 6 -0.000002164 -0.000001067 -0.000005714 3 1 -0.000000540 0.000002016 -0.000004532 4 1 0.000005778 0.000001254 0.000000080 5 6 -0.000006683 -0.000015378 -0.000003853 6 1 0.000003934 0.000004264 -0.000001085 7 6 -0.000005052 0.000001792 0.000004820 8 1 0.000000289 0.000002649 -0.000004740 9 1 -0.000001488 0.000005344 0.000000914 10 6 -0.000012768 -0.000007375 -0.000007554 11 1 0.000000544 -0.000002228 -0.000000171 12 6 0.000002521 0.000003616 0.000002833 13 1 0.000001530 -0.000000373 0.000005420 14 1 0.000002831 -0.000002600 0.000002703 15 1 -0.000003231 -0.000002497 0.000003620 16 8 -0.000005042 0.000008499 -0.000000388 17 8 0.000009791 0.000006349 0.000001114 18 1 -0.000002014 -0.000010262 0.000002986 19 8 -0.000007187 0.000020191 0.000025023 20 8 0.000018460 -0.000020457 -0.000022857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025023 RMS 0.000007848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035884 RMS 0.000005025 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= -3.11D-08 DEPred=-2.91D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.59D-03 DXMaxT set to 4.30D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00322 0.00376 0.00416 0.00456 Eigenvalues --- 0.00683 0.01143 0.03382 0.04131 0.04313 Eigenvalues --- 0.04775 0.04838 0.05080 0.05642 0.05648 Eigenvalues --- 0.05718 0.05743 0.07492 0.08017 0.08581 Eigenvalues --- 0.12354 0.15421 0.15986 0.16002 0.16021 Eigenvalues --- 0.16045 0.16176 0.16350 0.16704 0.17409 Eigenvalues --- 0.19615 0.20091 0.22850 0.25313 0.28516 Eigenvalues --- 0.29540 0.29959 0.30078 0.32970 0.33850 Eigenvalues --- 0.34023 0.34091 0.34154 0.34198 0.34258 Eigenvalues --- 0.34319 0.34490 0.34557 0.37138 0.37952 Eigenvalues --- 0.39249 0.43303 0.52559 0.59220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.84922581D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02250 0.00828 -0.04256 0.00912 0.00265 Iteration 1 RMS(Cart)= 0.00021150 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00001 0.00000 0.00001 0.00001 2.06010 R2 2.06015 0.00000 0.00000 0.00001 0.00000 2.06015 R3 2.05508 0.00001 0.00000 0.00001 0.00001 2.05509 R4 2.86628 0.00001 0.00000 0.00001 0.00000 2.86628 R5 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06938 R6 2.87460 0.00000 0.00000 0.00000 0.00000 2.87460 R7 2.69593 0.00000 0.00000 0.00000 0.00000 2.69593 R8 2.06284 0.00001 0.00000 0.00001 0.00001 2.06285 R9 2.06112 0.00000 0.00000 0.00001 0.00001 2.06113 R10 2.87517 0.00001 -0.00001 0.00002 0.00002 2.87519 R11 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R12 2.85979 0.00001 -0.00001 0.00002 0.00001 2.85980 R13 2.76628 -0.00001 -0.00001 -0.00002 -0.00003 2.76625 R14 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 2.05750 0.00000 0.00000 0.00001 0.00001 2.05751 R17 2.69119 0.00001 0.00001 0.00002 0.00002 2.69122 R18 1.81807 0.00001 -0.00001 0.00002 0.00001 1.81807 R19 2.45695 -0.00004 -0.00001 -0.00005 -0.00006 2.45689 A1 1.89678 0.00000 0.00000 -0.00001 -0.00001 1.89677 A2 1.89301 0.00000 0.00000 -0.00001 -0.00002 1.89299 A3 1.91931 0.00000 0.00000 0.00002 0.00001 1.91933 A4 1.89854 0.00000 0.00000 0.00000 0.00000 1.89853 A5 1.92557 0.00000 0.00000 0.00000 0.00000 1.92558 A6 1.92992 0.00000 0.00001 0.00001 0.00002 1.92993 A7 1.91261 0.00000 0.00000 -0.00001 -0.00001 1.91261 A8 1.95471 0.00000 0.00000 -0.00001 -0.00001 1.95470 A9 1.95179 0.00000 0.00000 -0.00002 -0.00002 1.95177 A10 1.92157 0.00000 0.00000 0.00002 0.00002 1.92159 A11 1.88760 0.00000 -0.00001 0.00001 0.00000 1.88760 A12 1.83329 0.00000 0.00000 0.00001 0.00002 1.83331 A13 1.90360 0.00000 0.00000 -0.00002 -0.00001 1.90358 A14 1.88547 0.00000 0.00000 0.00001 0.00001 1.88548 A15 1.99832 0.00000 0.00000 0.00001 0.00001 1.99833 A16 1.87684 0.00000 0.00000 -0.00001 -0.00001 1.87683 A17 1.90089 0.00000 0.00000 0.00000 0.00001 1.90090 A18 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A19 1.92644 0.00000 0.00000 0.00002 0.00002 1.92646 A20 2.01040 0.00000 0.00000 0.00000 0.00000 2.01039 A21 1.89264 -0.00001 -0.00001 -0.00006 -0.00006 1.89258 A22 1.92909 0.00000 0.00001 -0.00002 -0.00001 1.92907 A23 1.77279 0.00000 0.00000 0.00001 0.00001 1.77280 A24 1.91721 0.00001 0.00000 0.00006 0.00005 1.91726 A25 1.93499 0.00000 0.00001 0.00004 0.00005 1.93504 A26 1.91595 0.00000 -0.00001 -0.00001 -0.00001 1.91593 A27 1.92539 0.00000 0.00000 -0.00001 -0.00001 1.92538 A28 1.90024 0.00000 0.00000 0.00000 0.00000 1.90024 A29 1.89980 0.00000 0.00000 -0.00001 -0.00002 1.89978 A30 1.88659 0.00000 0.00000 -0.00001 -0.00001 1.88658 A31 1.89014 0.00000 -0.00001 0.00001 0.00000 1.89014 A32 1.76632 0.00000 -0.00001 0.00001 0.00000 1.76632 A33 1.96464 0.00000 -0.00001 -0.00001 -0.00001 1.96462 D1 -1.04626 0.00000 -0.00001 0.00000 -0.00001 -1.04627 D2 1.09151 0.00000 -0.00001 0.00001 0.00001 1.09152 D3 -3.13917 0.00000 0.00000 0.00001 0.00001 -3.13916 D4 -3.13830 0.00000 0.00000 0.00000 0.00000 -3.13830 D5 -1.00053 0.00000 0.00000 0.00002 0.00001 -1.00051 D6 1.05198 0.00000 0.00000 0.00001 0.00001 1.05199 D7 1.04385 0.00000 -0.00001 0.00000 -0.00001 1.04384 D8 -3.10156 0.00000 -0.00001 0.00001 0.00000 -3.10156 D9 -1.04906 0.00000 0.00000 0.00001 0.00001 -1.04905 D10 0.97518 0.00000 0.00004 -0.00011 -0.00007 0.97511 D11 -1.05986 0.00000 0.00004 -0.00009 -0.00005 -1.05992 D12 3.10973 0.00000 0.00004 -0.00011 -0.00006 3.10966 D13 3.10784 0.00000 0.00004 -0.00011 -0.00007 3.10778 D14 1.07280 0.00000 0.00004 -0.00009 -0.00005 1.07275 D15 -1.04079 0.00000 0.00004 -0.00011 -0.00006 -1.04085 D16 -1.14693 0.00000 0.00003 -0.00008 -0.00005 -1.14698 D17 3.10122 0.00000 0.00004 -0.00007 -0.00003 3.10118 D18 0.98762 0.00000 0.00004 -0.00008 -0.00005 0.98758 D19 1.13169 0.00000 0.00004 0.00007 0.00011 1.13180 D20 -0.97583 0.00000 0.00004 0.00009 0.00013 -0.97570 D21 -3.02748 0.00000 0.00004 0.00006 0.00010 -3.02739 D22 -1.18058 0.00000 -0.00001 -0.00015 -0.00016 -1.18074 D23 1.01889 0.00000 0.00000 -0.00017 -0.00016 1.01872 D24 -3.10836 0.00000 -0.00001 -0.00014 -0.00015 -3.10851 D25 0.95544 0.00000 -0.00001 -0.00016 -0.00017 0.95527 D26 -3.12828 0.00000 0.00000 -0.00018 -0.00017 -3.12845 D27 -0.97234 0.00000 -0.00001 -0.00015 -0.00016 -0.97250 D28 2.99432 0.00000 -0.00001 -0.00017 -0.00018 2.99414 D29 -1.08940 0.00000 0.00000 -0.00018 -0.00018 -1.08958 D30 1.06654 0.00000 -0.00001 -0.00016 -0.00016 1.06637 D31 0.91887 0.00000 -0.00002 -0.00036 -0.00039 0.91848 D32 -1.18128 0.00000 -0.00002 -0.00038 -0.00041 -1.18169 D33 3.02468 0.00000 -0.00002 -0.00036 -0.00038 3.02430 D34 3.11697 0.00000 -0.00001 -0.00036 -0.00037 3.11660 D35 1.01682 0.00000 -0.00001 -0.00038 -0.00039 1.01643 D36 -1.06040 0.00000 -0.00001 -0.00036 -0.00036 -1.06077 D37 -1.22401 0.00000 -0.00001 -0.00033 -0.00034 -1.22435 D38 2.95902 0.00000 -0.00001 -0.00035 -0.00036 2.95866 D39 0.88180 0.00000 0.00000 -0.00033 -0.00033 0.88147 D40 -1.13707 0.00000 -0.00002 0.00010 0.00008 -1.13699 D41 3.11644 0.00000 -0.00002 0.00010 0.00008 3.11652 D42 1.07386 0.00000 -0.00003 0.00010 0.00007 1.07393 D43 1.95275 0.00000 0.00020 -0.00015 0.00005 1.95280 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-5.242889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5212 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5215 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4639 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4241 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6777 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4616 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9685 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7781 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3272 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5761 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5847 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9965 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8295 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0979 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1514 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0398 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0681 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0296 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.4953 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.535 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9132 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5803 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.3766 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1873 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.4402 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5285 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.5737 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.8479 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.8667 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7757 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.3168 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8757 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8505 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0938 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.297 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2024 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5653 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.946 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.5391 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.8612 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.8111 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.3259 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.2738 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8084 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.7064 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.1067 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.8737 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.7257 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.1744 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.0664 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.467 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6329 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.714 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.6866 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 56.5867 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 64.8412 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.9111 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.4621 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -67.6421 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 58.378 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -178.0959 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 54.7429 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -179.2371 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -55.711 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 171.5619 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -62.4181 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 61.108 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.6474 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.6826 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.3015 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.5894 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 58.2594 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.7565 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -70.1306 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 169.5394 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 50.5235 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -65.1495 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 178.5591 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 61.5276 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 111.8844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.652900 2.320242 1.127449 2 6 0 2.045723 1.627202 0.383257 3 1 0 2.071279 2.130551 -0.583430 4 1 0 3.061151 1.358521 0.664993 5 6 0 1.168035 0.392266 0.311235 6 1 0 1.148299 -0.101540 1.288453 7 6 0 -0.247671 0.724679 -0.135138 8 1 0 -0.206315 1.246260 -1.093182 9 1 0 -0.679238 1.411109 0.594369 10 6 0 -1.166287 -0.480758 -0.269144 11 1 0 -0.843926 -1.112990 -1.094280 12 6 0 -1.340916 -1.300644 0.990808 13 1 0 -1.639512 -0.669210 1.826180 14 1 0 -0.403827 -1.795998 1.240924 15 1 0 -2.099198 -2.067428 0.840805 16 8 0 1.649033 -0.545034 -0.650722 17 8 0 2.918385 -1.021406 -0.214917 18 1 0 2.712733 -1.937965 -0.007016 19 8 0 -2.470735 -0.018132 -0.745861 20 8 0 -3.072392 0.749780 0.113642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090154 0.000000 3 H 1.771477 1.090182 0.000000 4 H 1.766902 1.087501 1.770434 0.000000 5 C 2.149044 1.516770 2.153582 2.154688 0.000000 6 H 2.479027 2.147860 3.055826 2.485856 1.095075 7 C 2.784263 2.518519 2.748631 3.462696 1.521174 8 H 3.088903 2.719681 2.495848 3.712158 2.142553 9 H 2.559212 2.741656 3.077361 3.741425 2.128526 10 C 4.212350 3.896939 4.171277 4.703912 2.558920 11 H 4.791378 4.247569 4.390894 4.945000 2.879107 12 C 4.700257 4.517823 5.088654 5.153203 3.102031 13 H 4.501669 4.575642 5.235920 5.249408 3.362158 14 H 4.602872 4.295833 4.987204 4.721096 2.850187 15 H 5.780316 5.571357 6.086408 6.196550 4.123754 16 O 3.372198 2.438255 2.709535 2.710850 1.426623 17 O 3.817068 2.852100 3.284543 2.541392 2.310634 18 H 4.532393 3.647962 4.158911 3.382279 2.813779 19 O 5.097220 4.937654 5.027237 5.872601 3.811368 20 O 5.081588 5.199776 5.371201 6.188287 4.260056 6 7 8 9 10 6 H 0.000000 7 C 2.158236 0.000000 8 H 3.053479 1.091607 0.000000 9 H 2.471792 1.090696 1.760300 0.000000 10 C 2.815533 1.521477 2.140836 2.135892 0.000000 11 H 3.266406 2.156966 2.443893 3.041338 1.088341 12 C 2.778963 2.562201 3.480956 2.819324 1.513336 13 H 2.895391 2.779734 3.774355 2.601387 2.156349 14 H 2.298378 2.876064 3.839583 3.283203 2.142780 15 H 3.822478 3.489481 4.278299 3.765268 2.149379 16 O 2.051298 2.339975 2.616644 3.285969 2.841788 17 O 2.497895 3.616502 3.959472 4.417574 4.120654 18 H 2.738275 3.983726 4.454199 4.804521 4.151982 19 O 4.152445 2.422140 2.616661 2.654884 1.463853 20 O 4.463089 2.835767 3.149176 2.528961 2.300866 11 12 13 14 15 11 H 0.000000 12 C 2.151699 0.000000 13 H 3.059247 1.088906 0.000000 14 H 2.472522 1.089068 1.771749 0.000000 15 H 2.496240 1.088784 1.771240 1.762967 0.000000 16 O 2.595026 3.493617 4.118859 3.058998 4.311794 17 O 3.864797 4.435470 5.006451 3.708983 5.233054 18 H 3.809533 4.223020 4.890029 3.360127 4.887764 19 O 1.991637 2.436667 2.780329 3.373460 2.618237 20 O 3.145640 2.823415 2.645650 3.856552 3.067986 16 17 18 19 20 16 O 0.000000 17 O 1.424118 0.000000 18 H 1.867102 0.962079 0.000000 19 O 4.154415 5.507366 5.576736 0.000000 20 O 4.955063 6.255755 6.380141 1.300164 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 1.645135 2.326561 1.127821 2 6 0 2.042932 1.635151 0.384757 3 1 0 2.070500 2.139072 -0.581577 4 1 0 3.058148 1.369548 0.670150 5 6 0 1.169443 0.397474 0.308841 6 1 0 1.147626 -0.096891 1.285733 7 6 0 -0.245634 0.725622 -0.142652 8 1 0 -0.202357 1.247821 -1.100274 9 1 0 -0.682098 1.410308 0.585580 10 6 0 -1.159913 -0.482654 -0.280689 11 1 0 -0.832468 -1.113439 -1.104931 12 6 0 -1.336642 -1.303732 0.978193 13 1 0 -1.640359 -0.673675 1.812758 14 1 0 -0.398926 -1.796239 1.231561 15 1 0 -2.091922 -2.072841 0.824976 16 8 0 1.657002 -0.537805 -0.651780 17 8 0 2.926224 -1.010370 -0.211472 18 1 0 2.722706 -1.927683 -0.004799 19 8 0 -2.464033 -0.023924 -0.762046 20 8 0 -3.071330 0.741637 0.095586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0464850 0.8257648 0.7333308 ********************************************************************** 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 -- -19.37139 -19.32237 -19.32046 -19.31996 -10.35925 Alpha occ. eigenvalues -- -10.35521 -10.30190 -10.29234 -10.28127 -1.30661 Alpha occ. eigenvalues -- -1.24668 -1.03361 -0.98895 -0.89401 -0.85471 Alpha occ. eigenvalues -- -0.80635 -0.72235 -0.68410 -0.63892 -0.61157 Alpha occ. eigenvalues -- -0.60652 -0.60163 -0.59077 -0.54528 -0.53322 Alpha occ. eigenvalues -- -0.50852 -0.50217 -0.49562 -0.48909 -0.47497 Alpha occ. eigenvalues -- -0.44691 -0.44416 -0.43262 -0.40010 -0.36704 Alpha occ. eigenvalues -- -0.36544 -0.36139 Alpha virt. eigenvalues -- 0.02483 0.03445 0.03910 0.04044 0.05326 Alpha virt. eigenvalues -- 0.05496 0.05867 0.06149 0.06941 0.07907 Alpha virt. eigenvalues -- 0.08222 0.09515 0.10141 0.10358 0.11194 Alpha virt. eigenvalues -- 0.11535 0.11904 0.12359 0.12489 0.13315 Alpha virt. eigenvalues -- 0.13630 0.14282 0.14509 0.14790 0.15098 Alpha virt. eigenvalues -- 0.15504 0.15851 0.16303 0.17001 0.17589 Alpha virt. eigenvalues -- 0.17921 0.18508 0.19313 0.20055 0.20122 Alpha virt. eigenvalues -- 0.21127 0.21713 0.22225 0.22729 0.23233 Alpha virt. eigenvalues -- 0.23799 0.24041 0.24436 0.25447 0.25631 Alpha virt. eigenvalues -- 0.26047 0.26170 0.27329 0.27651 0.27864 Alpha virt. eigenvalues -- 0.28085 0.28467 0.28926 0.29410 0.29972 Alpha virt. eigenvalues -- 0.30477 0.31371 0.31583 0.31912 0.33008 Alpha virt. eigenvalues -- 0.33361 0.34038 0.34168 0.34837 0.35603 Alpha virt. eigenvalues -- 0.36131 0.36676 0.36979 0.37257 0.37756 Alpha virt. eigenvalues -- 0.38737 0.39054 0.39212 0.39597 0.40366 Alpha virt. eigenvalues -- 0.40719 0.41187 0.41811 0.42417 0.42664 Alpha virt. eigenvalues -- 0.42724 0.43182 0.43566 0.44496 0.44602 Alpha virt. eigenvalues -- 0.44780 0.45716 0.45947 0.46611 0.47317 Alpha virt. eigenvalues -- 0.47652 0.47831 0.48272 0.48633 0.49795 Alpha virt. eigenvalues -- 0.50494 0.51372 0.51580 0.52253 0.52440 Alpha virt. eigenvalues -- 0.53335 0.53616 0.54047 0.55149 0.55439 Alpha virt. eigenvalues -- 0.55870 0.56839 0.58051 0.58099 0.58491 Alpha virt. eigenvalues -- 0.59089 0.59860 0.60153 0.61000 0.61831 Alpha virt. eigenvalues -- 0.62185 0.63071 0.63617 0.64039 0.65608 Alpha virt. eigenvalues -- 0.65778 0.66840 0.67696 0.68199 0.69074 Alpha virt. eigenvalues -- 0.70033 0.70753 0.71627 0.72068 0.72739 Alpha virt. eigenvalues -- 0.73292 0.74436 0.75068 0.75285 0.76795 Alpha virt. eigenvalues -- 0.76998 0.77338 0.78778 0.79711 0.80260 Alpha virt. eigenvalues -- 0.80809 0.81299 0.81637 0.82069 0.83500 Alpha virt. eigenvalues -- 0.83921 0.84141 0.85141 0.85259 0.85385 Alpha virt. eigenvalues -- 0.85803 0.87059 0.88006 0.88121 0.88640 Alpha virt. eigenvalues -- 0.89784 0.90261 0.91233 0.91510 0.91793 Alpha virt. eigenvalues -- 0.92492 0.93108 0.93589 0.94355 0.94560 Alpha virt. eigenvalues -- 0.95601 0.96118 0.96445 0.97001 0.98459 Alpha virt. eigenvalues -- 0.98700 0.99182 0.99509 1.00439 1.00897 Alpha virt. eigenvalues -- 1.01023 1.01148 1.02387 1.02905 1.04219 Alpha virt. eigenvalues -- 1.04485 1.05694 1.06035 1.06490 1.06646 Alpha virt. eigenvalues -- 1.08098 1.08583 1.09417 1.10307 1.10735 Alpha virt. eigenvalues -- 1.11388 1.11812 1.12850 1.13501 1.14594 Alpha virt. eigenvalues -- 1.14993 1.15986 1.16271 1.17631 1.18151 Alpha virt. eigenvalues -- 1.18857 1.19507 1.19739 1.21609 1.22157 Alpha virt. eigenvalues -- 1.22768 1.23450 1.24917 1.25404 1.25723 Alpha virt. eigenvalues -- 1.26693 1.27071 1.28316 1.29128 1.29834 Alpha virt. eigenvalues -- 1.30106 1.31701 1.31928 1.32355 1.33042 Alpha virt. eigenvalues -- 1.34456 1.35578 1.36731 1.37049 1.37792 Alpha virt. eigenvalues -- 1.39646 1.40260 1.40868 1.42107 1.42655 Alpha virt. eigenvalues -- 1.42892 1.43188 1.43316 1.45022 1.46059 Alpha virt. eigenvalues -- 1.46832 1.47016 1.47638 1.49783 1.50749 Alpha virt. eigenvalues -- 1.51677 1.51954 1.52689 1.53049 1.54207 Alpha virt. eigenvalues -- 1.54998 1.56081 1.56669 1.57149 1.58173 Alpha virt. eigenvalues -- 1.58321 1.59228 1.59968 1.60779 1.61764 Alpha virt. eigenvalues -- 1.62127 1.62559 1.63378 1.63957 1.65193 Alpha virt. eigenvalues -- 1.65514 1.66358 1.67202 1.67971 1.68431 Alpha virt. eigenvalues -- 1.69598 1.70305 1.71339 1.72203 1.73059 Alpha virt. eigenvalues -- 1.74243 1.74661 1.75772 1.76009 1.76688 Alpha virt. eigenvalues -- 1.77237 1.77920 1.79040 1.81254 1.81755 Alpha virt. eigenvalues -- 1.82121 1.82851 1.83715 1.84681 1.85479 Alpha virt. eigenvalues -- 1.86522 1.87028 1.87727 1.88536 1.89023 Alpha virt. eigenvalues -- 1.90669 1.91547 1.92318 1.94003 1.94746 Alpha virt. eigenvalues -- 1.95523 1.96232 1.97332 1.98734 2.00542 Alpha virt. eigenvalues -- 2.01561 2.01697 2.03907 2.04364 2.04994 Alpha virt. eigenvalues -- 2.06286 2.06946 2.07612 2.09211 2.09863 Alpha virt. eigenvalues -- 2.11259 2.11614 2.12836 2.13727 2.15324 Alpha virt. eigenvalues -- 2.15950 2.16558 2.17917 2.18662 2.19018 Alpha virt. eigenvalues -- 2.20098 2.21397 2.23096 2.24343 2.24895 Alpha virt. eigenvalues -- 2.24959 2.25798 2.26511 2.28308 2.29396 Alpha virt. eigenvalues -- 2.31037 2.31967 2.33692 2.34808 2.36216 Alpha virt. eigenvalues -- 2.36942 2.38788 2.39987 2.41439 2.42182 Alpha virt. eigenvalues -- 2.42400 2.44124 2.46691 2.47074 2.47695 Alpha virt. eigenvalues -- 2.51103 2.51572 2.52499 2.54129 2.56695 Alpha virt. eigenvalues -- 2.58106 2.59326 2.60853 2.62807 2.63006 Alpha virt. eigenvalues -- 2.65141 2.66637 2.68497 2.69925 2.70981 Alpha virt. eigenvalues -- 2.71840 2.74001 2.76265 2.77845 2.79641 Alpha virt. eigenvalues -- 2.81196 2.81591 2.83748 2.88487 2.89192 Alpha virt. eigenvalues -- 2.90858 2.92013 2.95513 2.96239 2.97781 Alpha virt. eigenvalues -- 3.01041 3.02315 3.04333 3.08763 3.10020 Alpha virt. eigenvalues -- 3.11084 3.11769 3.14468 3.16910 3.20282 Alpha virt. eigenvalues -- 3.21422 3.23377 3.24909 3.26557 3.29646 Alpha virt. eigenvalues -- 3.30843 3.31338 3.33204 3.33820 3.34517 Alpha virt. eigenvalues -- 3.36116 3.38823 3.39985 3.40125 3.41354 Alpha virt. eigenvalues -- 3.44100 3.46009 3.47229 3.47992 3.49070 Alpha virt. eigenvalues -- 3.49772 3.51376 3.51923 3.53478 3.54713 Alpha virt. eigenvalues -- 3.55554 3.56927 3.57603 3.58701 3.60654 Alpha virt. eigenvalues -- 3.63145 3.64348 3.65579 3.66565 3.68248 Alpha virt. eigenvalues -- 3.68470 3.69505 3.70979 3.72820 3.73318 Alpha virt. eigenvalues -- 3.74773 3.77303 3.78018 3.78744 3.79962 Alpha virt. eigenvalues -- 3.80706 3.83160 3.84432 3.85980 3.86540 Alpha virt. eigenvalues -- 3.86929 3.87692 3.91391 3.91576 3.92790 Alpha virt. eigenvalues -- 3.94588 3.96418 3.96712 3.99001 4.01016 Alpha virt. eigenvalues -- 4.02443 4.03154 4.04589 4.06018 4.06809 Alpha virt. eigenvalues -- 4.08320 4.08722 4.09805 4.09927 4.11656 Alpha virt. eigenvalues -- 4.12541 4.13891 4.15514 4.17079 4.18246 Alpha virt. eigenvalues -- 4.18969 4.20682 4.22995 4.23957 4.25716 Alpha virt. eigenvalues -- 4.29718 4.31098 4.31441 4.33704 4.34675 Alpha virt. eigenvalues -- 4.35677 4.37404 4.39272 4.40975 4.44049 Alpha virt. eigenvalues -- 4.44579 4.46019 4.47395 4.49561 4.51055 Alpha virt. eigenvalues -- 4.51636 4.52709 4.54333 4.55902 4.57710 Alpha virt. eigenvalues -- 4.58470 4.59074 4.61754 4.62570 4.63691 Alpha virt. eigenvalues -- 4.64808 4.65946 4.66562 4.69169 4.69890 Alpha virt. eigenvalues -- 4.73064 4.73480 4.76086 4.77460 4.79686 Alpha virt. eigenvalues -- 4.81992 4.82901 4.87037 4.87466 4.88886 Alpha virt. eigenvalues -- 4.89309 4.93440 4.95448 4.96473 4.97886 Alpha virt. eigenvalues -- 4.98763 5.01200 5.02278 5.03689 5.05775 Alpha virt. eigenvalues -- 5.07425 5.07717 5.10244 5.11522 5.13650 Alpha virt. eigenvalues -- 5.14304 5.16933 5.17785 5.18816 5.20557 Alpha virt. eigenvalues -- 5.21396 5.21948 5.24579 5.24886 5.26584 Alpha virt. eigenvalues -- 5.28482 5.29621 5.31667 5.33674 5.35077 Alpha virt. eigenvalues -- 5.37637 5.39684 5.44737 5.45189 5.46944 Alpha virt. eigenvalues -- 5.51641 5.53643 5.54081 5.57763 5.60210 Alpha virt. eigenvalues -- 5.61948 5.64778 5.66788 5.68624 5.71456 Alpha virt. eigenvalues -- 5.74768 5.78753 5.82626 5.86679 5.89017 Alpha virt. eigenvalues -- 5.91454 5.91948 5.93812 5.94506 5.96942 Alpha virt. eigenvalues -- 6.01473 6.03591 6.04169 6.06670 6.10313 Alpha virt. eigenvalues -- 6.14826 6.20183 6.24315 6.25756 6.28410 Alpha virt. eigenvalues -- 6.29084 6.32993 6.34765 6.37245 6.41695 Alpha virt. eigenvalues -- 6.43781 6.47539 6.48409 6.53370 6.55488 Alpha virt. eigenvalues -- 6.56696 6.59214 6.61212 6.62456 6.64714 Alpha virt. eigenvalues -- 6.65810 6.69433 6.70830 6.72062 6.77322 Alpha virt. eigenvalues -- 6.78622 6.81761 6.83428 6.89568 6.92141 Alpha virt. eigenvalues -- 6.93653 6.94122 6.95534 6.99095 7.00645 Alpha virt. eigenvalues -- 7.04196 7.09789 7.10185 7.14336 7.18721 Alpha virt. eigenvalues -- 7.20572 7.25003 7.25969 7.29023 7.34434 Alpha virt. eigenvalues -- 7.39157 7.47602 7.47783 7.61220 7.72783 Alpha virt. eigenvalues -- 7.78274 7.83180 7.97270 8.21229 8.30596 Alpha virt. eigenvalues -- 8.38092 13.48871 14.89990 15.29023 15.57745 Alpha virt. eigenvalues -- 17.27594 17.61608 17.65853 18.17324 19.26924 Beta occ. eigenvalues -- -19.36240 -19.32237 -19.31996 -19.30370 -10.35959 Beta occ. eigenvalues -- -10.35523 -10.30166 -10.29214 -10.28126 -1.27809 Beta occ. eigenvalues -- -1.24667 -1.03333 -0.96327 -0.88510 -0.84780 Beta occ. eigenvalues -- -0.80531 -0.71730 -0.67881 -0.63813 -0.60482 Beta occ. eigenvalues -- -0.60334 -0.58577 -0.56589 -0.52956 -0.52178 Beta occ. eigenvalues -- -0.50539 -0.49458 -0.49258 -0.47891 -0.47371 Beta occ. eigenvalues -- -0.44345 -0.43282 -0.42859 -0.39939 -0.36492 Beta occ. eigenvalues -- -0.34715 Beta virt. eigenvalues -- -0.03006 0.02492 0.03455 0.03924 0.04064 Beta virt. eigenvalues -- 0.05353 0.05498 0.05882 0.06198 0.06975 Beta virt. eigenvalues -- 0.07978 0.08252 0.09533 0.10168 0.10355 Beta virt. eigenvalues -- 0.11225 0.11562 0.11918 0.12373 0.12549 Beta virt. eigenvalues -- 0.13383 0.13684 0.14369 0.14547 0.14858 Beta virt. eigenvalues -- 0.15144 0.15527 0.15893 0.16372 0.17219 Beta virt. eigenvalues -- 0.17700 0.17966 0.18601 0.19429 0.20089 Beta virt. eigenvalues -- 0.20208 0.21194 0.21782 0.22269 0.22805 Beta virt. eigenvalues -- 0.23310 0.23936 0.24155 0.25109 0.25492 Beta virt. eigenvalues -- 0.25672 0.26099 0.26198 0.27377 0.27822 Beta virt. eigenvalues -- 0.27906 0.28368 0.28516 0.29081 0.29493 Beta virt. eigenvalues -- 0.30192 0.30580 0.31423 0.31702 0.31995 Beta virt. eigenvalues -- 0.33069 0.33375 0.34074 0.34184 0.34869 Beta virt. eigenvalues -- 0.35614 0.36196 0.36689 0.37023 0.37266 Beta virt. eigenvalues -- 0.37786 0.38838 0.39058 0.39256 0.39632 Beta virt. eigenvalues -- 0.40442 0.40749 0.41209 0.41809 0.42439 Beta virt. eigenvalues -- 0.42684 0.42752 0.43209 0.43604 0.44542 Beta virt. eigenvalues -- 0.44615 0.44816 0.45741 0.45958 0.46653 Beta virt. eigenvalues -- 0.47346 0.47677 0.47847 0.48299 0.48673 Beta virt. eigenvalues -- 0.49811 0.50534 0.51426 0.51643 0.52266 Beta virt. eigenvalues -- 0.52441 0.53355 0.53636 0.54108 0.55170 Beta virt. eigenvalues -- 0.55438 0.55914 0.56875 0.58080 0.58132 Beta virt. eigenvalues -- 0.58575 0.59105 0.59868 0.60188 0.61053 Beta virt. eigenvalues -- 0.61884 0.62302 0.63170 0.63644 0.64042 Beta virt. eigenvalues -- 0.65734 0.65817 0.66873 0.67822 0.68221 Beta virt. eigenvalues -- 0.69148 0.70074 0.70797 0.71684 0.72151 Beta virt. eigenvalues -- 0.72793 0.73339 0.74499 0.75140 0.75338 Beta virt. eigenvalues -- 0.76819 0.77081 0.77468 0.78855 0.79872 Beta virt. eigenvalues -- 0.80277 0.80874 0.81503 0.81667 0.82320 Beta virt. eigenvalues -- 0.83555 0.83955 0.84298 0.85171 0.85413 Beta virt. eigenvalues -- 0.85429 0.85868 0.87113 0.88101 0.88230 Beta virt. eigenvalues -- 0.88856 0.89850 0.90321 0.91265 0.91653 Beta virt. eigenvalues -- 0.91915 0.92555 0.93184 0.93716 0.94414 Beta virt. eigenvalues -- 0.94654 0.95780 0.96164 0.96527 0.97227 Beta virt. eigenvalues -- 0.98490 0.98726 0.99243 0.99560 1.00476 Beta virt. eigenvalues -- 1.01017 1.01045 1.01322 1.02451 1.02987 Beta virt. eigenvalues -- 1.04341 1.04552 1.05723 1.06126 1.06521 Beta virt. eigenvalues -- 1.06723 1.08193 1.08618 1.09442 1.10359 Beta virt. eigenvalues -- 1.10760 1.11432 1.11843 1.12933 1.13565 Beta virt. eigenvalues -- 1.14617 1.15041 1.16031 1.16339 1.17646 Beta virt. eigenvalues -- 1.18167 1.18879 1.19552 1.19800 1.21683 Beta virt. eigenvalues -- 1.22167 1.22875 1.23480 1.24996 1.25432 Beta virt. eigenvalues -- 1.25762 1.26737 1.27094 1.28416 1.29210 Beta virt. eigenvalues -- 1.29963 1.30136 1.31716 1.32048 1.32374 Beta virt. eigenvalues -- 1.33086 1.34509 1.35672 1.36839 1.37081 Beta virt. eigenvalues -- 1.37824 1.39938 1.40272 1.40896 1.42131 Beta virt. eigenvalues -- 1.42923 1.42946 1.43340 1.43435 1.45139 Beta virt. eigenvalues -- 1.46078 1.46953 1.47059 1.47760 1.49819 Beta virt. eigenvalues -- 1.50826 1.51745 1.52029 1.52716 1.53165 Beta virt. eigenvalues -- 1.54239 1.55137 1.56141 1.56685 1.57215 Beta virt. eigenvalues -- 1.58232 1.58374 1.59244 1.60034 1.60819 Beta virt. eigenvalues -- 1.61790 1.62187 1.62670 1.63418 1.64086 Beta virt. eigenvalues -- 1.65262 1.65616 1.66445 1.67288 1.68064 Beta virt. eigenvalues -- 1.68455 1.69633 1.70401 1.71414 1.72323 Beta virt. eigenvalues -- 1.73132 1.74283 1.74719 1.75871 1.76121 Beta virt. eigenvalues -- 1.76788 1.77324 1.77988 1.79111 1.81306 Beta virt. eigenvalues -- 1.81841 1.82240 1.82922 1.83831 1.84787 Beta virt. eigenvalues -- 1.85542 1.86620 1.87263 1.87778 1.88662 Beta virt. eigenvalues -- 1.89271 1.90844 1.91623 1.92441 1.94127 Beta virt. eigenvalues -- 1.94821 1.95636 1.96361 1.97466 1.98946 Beta virt. eigenvalues -- 2.00815 2.01718 2.02296 2.04018 2.04569 Beta virt. eigenvalues -- 2.05066 2.06401 2.07072 2.07869 2.09372 Beta virt. eigenvalues -- 2.10044 2.11494 2.11811 2.13158 2.13966 Beta virt. eigenvalues -- 2.15857 2.16086 2.16821 2.18073 2.19005 Beta virt. eigenvalues -- 2.19628 2.20252 2.21801 2.23448 2.24961 Beta virt. eigenvalues -- 2.25134 2.25262 2.26119 2.26990 2.28987 Beta virt. eigenvalues -- 2.29920 2.31279 2.32226 2.33965 2.35005 Beta virt. eigenvalues -- 2.36580 2.37273 2.38875 2.40100 2.41596 Beta virt. eigenvalues -- 2.42350 2.42754 2.44407 2.46832 2.47131 Beta virt. eigenvalues -- 2.47865 2.51199 2.51779 2.52874 2.54370 Beta virt. eigenvalues -- 2.56944 2.58384 2.59640 2.61174 2.63024 Beta virt. eigenvalues -- 2.63284 2.65251 2.66874 2.68718 2.70119 Beta virt. eigenvalues -- 2.71201 2.72107 2.74258 2.76491 2.78110 Beta virt. eigenvalues -- 2.79796 2.81498 2.81856 2.83862 2.88614 Beta virt. eigenvalues -- 2.89304 2.90983 2.92473 2.96081 2.96384 Beta virt. eigenvalues -- 2.98182 3.01351 3.02544 3.04409 3.08944 Beta virt. eigenvalues -- 3.10282 3.11396 3.11884 3.14930 3.17274 Beta virt. eigenvalues -- 3.20405 3.21554 3.23412 3.25335 3.26711 Beta virt. eigenvalues -- 3.30174 3.31057 3.31491 3.33527 3.34047 Beta virt. eigenvalues -- 3.34603 3.36249 3.38884 3.40122 3.40295 Beta virt. eigenvalues -- 3.41579 3.44238 3.46032 3.47322 3.48144 Beta virt. eigenvalues -- 3.49185 3.49810 3.51429 3.52082 3.53724 Beta virt. eigenvalues -- 3.54783 3.55639 3.57021 3.57625 3.58849 Beta virt. eigenvalues -- 3.60708 3.63182 3.64401 3.65652 3.66623 Beta virt. eigenvalues -- 3.68271 3.68530 3.69543 3.71071 3.72869 Beta virt. eigenvalues -- 3.73374 3.74835 3.77342 3.78069 3.78819 Beta virt. eigenvalues -- 3.80007 3.80758 3.83222 3.84477 3.86096 Beta virt. eigenvalues -- 3.86563 3.86951 3.87720 3.91455 3.91631 Beta virt. eigenvalues -- 3.92867 3.94620 3.96563 3.96786 3.99069 Beta virt. eigenvalues -- 4.01052 4.02504 4.03208 4.04638 4.06113 Beta virt. eigenvalues -- 4.06865 4.08355 4.08794 4.09839 4.10005 Beta virt. eigenvalues -- 4.11727 4.12660 4.13975 4.15560 4.17169 Beta virt. eigenvalues -- 4.18319 4.19071 4.20785 4.23101 4.24141 Beta virt. eigenvalues -- 4.25819 4.30203 4.31261 4.31523 4.33860 Beta virt. eigenvalues -- 4.34722 4.36018 4.37515 4.39524 4.41010 Beta virt. eigenvalues -- 4.44124 4.44769 4.46523 4.47827 4.49865 Beta virt. eigenvalues -- 4.51245 4.51809 4.53223 4.54712 4.56332 Beta virt. eigenvalues -- 4.57856 4.58663 4.59529 4.62041 4.62611 Beta virt. eigenvalues -- 4.64080 4.65232 4.66188 4.66976 4.69478 Beta virt. eigenvalues -- 4.70164 4.73407 4.73784 4.76352 4.77687 Beta virt. eigenvalues -- 4.79962 4.82097 4.83014 4.87542 4.87655 Beta virt. eigenvalues -- 4.89027 4.89523 4.93565 4.95561 4.96536 Beta virt. eigenvalues -- 4.97989 4.98895 5.01279 5.02356 5.03739 Beta virt. eigenvalues -- 5.05898 5.07552 5.07792 5.10355 5.11558 Beta virt. eigenvalues -- 5.13680 5.14386 5.17031 5.17802 5.18922 Beta virt. eigenvalues -- 5.20642 5.21432 5.21965 5.24618 5.24922 Beta virt. eigenvalues -- 5.26603 5.28537 5.29685 5.31715 5.33706 Beta virt. eigenvalues -- 5.35113 5.37683 5.39749 5.44817 5.45248 Beta virt. eigenvalues -- 5.46978 5.51709 5.53690 5.54123 5.57828 Beta virt. eigenvalues -- 5.60355 5.62027 5.64959 5.66901 5.68747 Beta virt. eigenvalues -- 5.71608 5.75157 5.78972 5.82810 5.86824 Beta virt. eigenvalues -- 5.89152 5.91745 5.92348 5.94446 5.95791 Beta virt. eigenvalues -- 5.97062 6.02003 6.04552 6.04712 6.07172 Beta virt. eigenvalues -- 6.10359 6.14874 6.21152 6.26269 6.28015 Beta virt. eigenvalues -- 6.29257 6.31294 6.33561 6.36089 6.37736 Beta virt. eigenvalues -- 6.42101 6.43976 6.48253 6.49558 6.54783 Beta virt. eigenvalues -- 6.55977 6.57713 6.59523 6.62170 6.64154 Beta virt. eigenvalues -- 6.66030 6.66249 6.69570 6.72244 6.72728 Beta virt. eigenvalues -- 6.77368 6.83207 6.84969 6.86968 6.89757 Beta virt. eigenvalues -- 6.93461 6.94073 6.95441 6.97931 6.99307 Beta virt. eigenvalues -- 7.02532 7.04859 7.09855 7.10588 7.18130 Beta virt. eigenvalues -- 7.20034 7.21013 7.25898 7.26778 7.31383 Beta virt. eigenvalues -- 7.34745 7.40315 7.47787 7.50682 7.61275 Beta virt. eigenvalues -- 7.72797 7.79284 7.83195 7.98554 8.21234 Beta virt. eigenvalues -- 8.31633 8.38102 13.51735 14.90005 15.30307 Beta virt. eigenvalues -- 15.57842 17.27586 17.61606 17.65878 18.17339 Beta virt. eigenvalues -- 19.26958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374979 0.423642 0.004636 -0.013655 0.006231 -0.004883 2 C 0.423642 6.311988 0.388151 0.441620 -0.419889 -0.129316 3 H 0.004636 0.388151 0.396056 -0.005241 -0.021751 -0.004578 4 H -0.013655 0.441620 -0.005241 0.398597 -0.046251 -0.037351 5 C 0.006231 -0.419889 -0.021751 -0.046251 5.799213 0.392191 6 H -0.004883 -0.129316 -0.004578 -0.037351 0.392191 0.678599 7 C -0.014170 0.084606 -0.002115 0.004503 -0.172100 -0.104798 8 H -0.004135 -0.047827 -0.020296 -0.004801 -0.007688 0.037119 9 H -0.016240 -0.003191 -0.006207 0.003934 -0.029318 -0.041663 10 C 0.005288 0.005532 0.004590 -0.003711 0.043191 0.002326 11 H 0.000077 0.010590 0.001844 0.000374 -0.010192 -0.010988 12 C 0.000797 -0.008431 0.000469 -0.000190 -0.025992 0.005473 13 H 0.000829 0.004242 0.000302 0.000135 0.003849 0.011132 14 H -0.000310 -0.003223 -0.000621 0.000263 -0.012456 -0.015315 15 H -0.000020 -0.000430 -0.000033 -0.000017 -0.002729 0.000825 16 O -0.000460 0.049953 0.005314 0.001695 -0.079458 -0.030224 17 O 0.003935 0.066312 0.006191 -0.019367 -0.161407 0.011076 18 H -0.001463 -0.018758 -0.000137 -0.001685 0.003548 0.033962 19 O -0.000193 -0.006701 -0.000829 -0.000610 -0.001083 0.000148 20 O 0.000516 0.006826 0.000918 0.000521 -0.008187 -0.001317 7 8 9 10 11 12 1 H -0.014170 -0.004135 -0.016240 0.005288 0.000077 0.000797 2 C 0.084606 -0.047827 -0.003191 0.005532 0.010590 -0.008431 3 H -0.002115 -0.020296 -0.006207 0.004590 0.001844 0.000469 4 H 0.004503 -0.004801 0.003934 -0.003711 0.000374 -0.000190 5 C -0.172100 -0.007688 -0.029318 0.043191 -0.010192 -0.025992 6 H -0.104798 0.037119 -0.041663 0.002326 -0.010988 0.005473 7 C 5.969552 0.416046 0.298586 -0.167228 -0.072401 0.081477 8 H 0.416046 0.576964 -0.068277 -0.068845 -0.035121 0.029418 9 H 0.298586 -0.068277 0.691419 -0.058449 0.012326 -0.090295 10 C -0.167228 -0.068845 -0.058449 6.163434 0.274561 -0.224243 11 H -0.072401 -0.035121 0.012326 0.274561 0.643848 -0.087595 12 C 0.081477 0.029418 -0.090295 -0.224243 -0.087595 6.143893 13 H -0.010021 0.000887 -0.041491 -0.046083 0.005534 0.383045 14 H 0.002961 0.002988 0.015779 0.034997 -0.004541 0.296271 15 H 0.016742 0.002221 -0.006784 -0.065705 -0.035051 0.491892 16 O 0.052080 -0.010577 0.000401 -0.033319 -0.037345 0.008037 17 O -0.017599 -0.008121 0.001380 0.000914 0.001696 -0.003399 18 H 0.003448 0.000352 0.000229 -0.004044 -0.001016 0.003726 19 O 0.105140 -0.004484 0.033508 -0.315604 -0.018454 0.041831 20 O 0.014382 -0.002868 -0.033233 -0.062805 -0.004250 0.004734 13 14 15 16 17 18 1 H 0.000829 -0.000310 -0.000020 -0.000460 0.003935 -0.001463 2 C 0.004242 -0.003223 -0.000430 0.049953 0.066312 -0.018758 3 H 0.000302 -0.000621 -0.000033 0.005314 0.006191 -0.000137 4 H 0.000135 0.000263 -0.000017 0.001695 -0.019367 -0.001685 5 C 0.003849 -0.012456 -0.002729 -0.079458 -0.161407 0.003548 6 H 0.011132 -0.015315 0.000825 -0.030224 0.011076 0.033962 7 C -0.010021 0.002961 0.016742 0.052080 -0.017599 0.003448 8 H 0.000887 0.002988 0.002221 -0.010577 -0.008121 0.000352 9 H -0.041491 0.015779 -0.006784 0.000401 0.001380 0.000229 10 C -0.046083 0.034997 -0.065705 -0.033319 0.000914 -0.004044 11 H 0.005534 -0.004541 -0.035051 -0.037345 0.001696 -0.001016 12 C 0.383045 0.296271 0.491892 0.008037 -0.003399 0.003726 13 H 0.415319 -0.047985 0.000901 -0.004046 -0.000176 -0.000151 14 H -0.047985 0.396399 -0.022491 0.015560 -0.001569 0.000435 15 H 0.000901 -0.022491 0.447280 0.001847 -0.000450 0.000060 16 O -0.004046 0.015560 0.001847 8.684613 -0.173518 0.013459 17 O -0.000176 -0.001569 -0.000450 -0.173518 8.424362 0.195421 18 H -0.000151 0.000435 0.000060 0.013459 0.195421 0.603457 19 O 0.009641 -0.003054 0.001833 0.009842 0.000213 0.000131 20 O 0.024961 -0.002974 0.002401 -0.001942 0.000068 0.000049 19 20 1 H -0.000193 0.000516 2 C -0.006701 0.006826 3 H -0.000829 0.000918 4 H -0.000610 0.000521 5 C -0.001083 -0.008187 6 H 0.000148 -0.001317 7 C 0.105140 0.014382 8 H -0.004484 -0.002868 9 H 0.033508 -0.033233 10 C -0.315604 -0.062805 11 H -0.018454 -0.004250 12 C 0.041831 0.004734 13 H 0.009641 0.024961 14 H -0.003054 -0.002974 15 H 0.001833 0.002401 16 O 0.009842 -0.001942 17 O 0.000213 0.000068 18 H 0.000131 0.000049 19 O 8.694018 -0.281849 20 O -0.281849 8.724747 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001694 -0.002498 -0.001279 -0.002275 0.000203 0.001020 2 C -0.002498 0.017609 0.006247 0.005381 -0.005530 -0.010683 3 H -0.001279 0.006247 0.004611 0.002470 -0.003531 -0.002411 4 H -0.002275 0.005381 0.002470 0.005903 -0.003508 -0.004958 5 C 0.000203 -0.005530 -0.003531 -0.003508 0.006369 -0.005030 6 H 0.001020 -0.010683 -0.002411 -0.004958 -0.005030 0.014445 7 C 0.001638 0.015147 0.001236 0.000272 -0.006623 -0.009005 8 H 0.000505 -0.010441 -0.003443 -0.001570 0.004681 0.005914 9 H 0.000832 -0.017249 -0.004626 -0.002501 0.032024 0.012912 10 C 0.000209 0.001157 0.000233 -0.000131 -0.008516 0.002324 11 H -0.000110 -0.002587 -0.000234 -0.000237 0.000831 0.001971 12 C 0.000131 0.002061 0.000050 0.000237 -0.010065 -0.006076 13 H 0.000138 0.001590 0.000155 0.000175 -0.007407 -0.003425 14 H -0.000116 -0.001839 -0.000097 -0.000166 0.008832 0.004896 15 H 0.000085 0.001071 0.000058 0.000100 -0.005376 -0.001873 16 O -0.000134 0.001365 0.000451 0.000640 -0.000783 -0.001284 17 O -0.000066 0.000186 0.000105 0.000377 0.001076 0.000019 18 H 0.000005 -0.000248 -0.000033 -0.000109 -0.000046 0.000467 19 O -0.000102 -0.002468 -0.000479 -0.000147 0.004586 0.000356 20 O 0.000133 0.001880 0.000329 0.000101 -0.003014 -0.000116 7 8 9 10 11 12 1 H 0.001638 0.000505 0.000832 0.000209 -0.000110 0.000131 2 C 0.015147 -0.010441 -0.017249 0.001157 -0.002587 0.002061 3 H 0.001236 -0.003443 -0.004626 0.000233 -0.000234 0.000050 4 H 0.000272 -0.001570 -0.002501 -0.000131 -0.000237 0.000237 5 C -0.006623 0.004681 0.032024 -0.008516 0.000831 -0.010065 6 H -0.009005 0.005914 0.012912 0.002324 0.001971 -0.006076 7 C 0.109801 -0.045458 -0.060087 0.017353 -0.016040 0.012009 8 H -0.045458 0.029599 0.017708 -0.000702 0.007078 -0.002566 9 H -0.060087 0.017708 0.033104 -0.014647 0.006408 -0.000150 10 C 0.017353 -0.000702 -0.014647 -0.022976 -0.002401 0.010215 11 H -0.016040 0.007078 0.006408 -0.002401 0.013693 -0.006630 12 C 0.012009 -0.002566 -0.000150 0.010215 -0.006630 0.009899 13 H 0.007445 -0.001495 -0.002900 0.004128 -0.003551 0.001297 14 H -0.012882 0.001261 0.001942 0.000559 0.007185 -0.001344 15 H 0.008027 -0.001389 -0.001936 -0.006856 -0.008198 0.002019 16 O 0.001337 -0.000728 -0.001037 -0.000811 -0.000153 0.000594 17 O -0.000671 -0.000411 -0.000447 -0.000117 -0.000067 0.000357 18 H -0.000110 0.000047 0.000044 0.000004 0.000102 -0.000043 19 O -0.028087 0.016777 0.008665 -0.023749 0.002662 0.001921 20 O 0.015563 -0.012918 -0.009492 0.033736 0.001489 -0.007518 13 14 15 16 17 18 1 H 0.000138 -0.000116 0.000085 -0.000134 -0.000066 0.000005 2 C 0.001590 -0.001839 0.001071 0.001365 0.000186 -0.000248 3 H 0.000155 -0.000097 0.000058 0.000451 0.000105 -0.000033 4 H 0.000175 -0.000166 0.000100 0.000640 0.000377 -0.000109 5 C -0.007407 0.008832 -0.005376 -0.000783 0.001076 -0.000046 6 H -0.003425 0.004896 -0.001873 -0.001284 0.000019 0.000467 7 C 0.007445 -0.012882 0.008027 0.001337 -0.000671 -0.000110 8 H -0.001495 0.001261 -0.001389 -0.000728 -0.000411 0.000047 9 H -0.002900 0.001942 -0.001936 -0.001037 -0.000447 0.000044 10 C 0.004128 0.000559 -0.006856 -0.000811 -0.000117 0.000004 11 H -0.003551 0.007185 -0.008198 -0.000153 -0.000067 0.000102 12 C 0.001297 -0.001344 0.002019 0.000594 0.000357 -0.000043 13 H 0.002988 -0.002424 0.005213 0.000367 0.000101 -0.000012 14 H -0.002424 0.005477 -0.011755 -0.000523 -0.000346 0.000031 15 H 0.005213 -0.011755 0.019094 0.000293 0.000106 -0.000020 16 O 0.000367 -0.000523 0.000293 0.000476 0.000295 -0.000079 17 O 0.000101 -0.000346 0.000106 0.000295 -0.000450 -0.000077 18 H -0.000012 0.000031 -0.000020 -0.000079 -0.000077 0.000077 19 O 0.003768 -0.003525 0.010626 -0.000224 -0.000050 -0.000001 20 O -0.009129 0.004361 -0.010841 0.000158 0.000004 -0.000009 19 20 1 H -0.000102 0.000133 2 C -0.002468 0.001880 3 H -0.000479 0.000329 4 H -0.000147 0.000101 5 C 0.004586 -0.003014 6 H 0.000356 -0.000116 7 C -0.028087 0.015563 8 H 0.016777 -0.012918 9 H 0.008665 -0.009492 10 C -0.023749 0.033736 11 H 0.002662 0.001489 12 C 0.001921 -0.007518 13 H 0.003768 -0.009129 14 H -0.003525 0.004361 15 H 0.010626 -0.010841 16 O -0.000224 0.000158 17 O -0.000050 0.000004 18 H -0.000001 -0.000009 19 O 0.474822 -0.167745 20 O -0.167745 0.863128 Mulliken charges and spin densities: 1 2 1 H 0.234598 0.000011 2 C -1.155695 0.000150 3 H 0.253338 -0.000189 4 H 0.281235 0.000055 5 C 0.750279 -0.000827 6 H 0.207581 -0.000537 7 C -0.489090 0.010865 8 H 0.217045 0.002449 9 H 0.337589 -0.001434 10 C 0.515206 -0.010987 11 H 0.366104 0.001210 12 C -1.050921 0.006399 13 H 0.289178 -0.002977 14 H 0.348884 -0.000473 15 H 0.167711 -0.001552 16 O -0.471912 0.000220 17 O -0.325962 -0.000078 18 H 0.168976 -0.000009 19 O -0.263445 0.297604 20 O -0.380697 0.700101 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386525 0.000027 5 C 0.957859 -0.001364 7 C 0.065543 0.011879 10 C 0.881310 -0.009777 12 C -0.245148 0.001396 16 O -0.471912 0.000220 17 O -0.156986 -0.000087 19 O -0.263445 0.297604 20 O -0.380697 0.700101 Electronic spatial extent (au): = 1568.8248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7575 Y= -1.5083 Z= 1.5688 Tot= 2.7973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7712 YY= -48.5492 ZZ= -55.0804 XY= 1.5940 XZ= 1.6097 YZ= -1.0453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6376 YY= 8.5844 ZZ= 2.0532 XY= 1.5940 XZ= 1.6097 YZ= -1.0453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9425 YYY= -16.7219 ZZZ= -4.4917 XYY= 11.4780 XXY= -17.0837 XXZ= 8.5971 XZZ= -2.4081 YZZ= 0.2658 YYZ= -1.1022 XYZ= -2.0667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1485.5360 YYYY= -370.5095 ZZZZ= -180.9279 XXXY= -5.8488 XXXZ= 6.2132 YYYX= -51.9530 YYYZ= 2.4402 ZZZX= -0.5829 ZZZY= 3.0759 XXYY= -255.4340 XXZZ= -261.4939 YYZZ= -93.5609 XXYZ= -6.9457 YYXZ= 1.8240 ZZXY= -5.8506 N-N= 4.945006685953D+02 E-N=-2.155863579991D+03 KE= 4.950166573506D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03927 0.01401 0.01310 2 C(13) 0.00056 0.63475 0.22650 0.21173 3 H(1) -0.00001 -0.03744 -0.01336 -0.01249 4 H(1) 0.00010 0.44943 0.16037 0.14991 5 C(13) -0.00098 -1.10263 -0.39344 -0.36780 6 H(1) 0.00001 0.04373 0.01560 0.01459 7 C(13) 0.00386 4.33741 1.54769 1.44680 8 H(1) -0.00024 -1.09327 -0.39011 -0.36468 9 H(1) -0.00015 -0.66713 -0.23805 -0.22253 10 C(13) -0.01015 -11.40660 -4.07016 -3.80483 11 H(1) -0.00032 -1.43478 -0.51196 -0.47859 12 C(13) 0.00366 4.11041 1.46670 1.37109 13 H(1) -0.00002 -0.06963 -0.02485 -0.02323 14 H(1) -0.00047 -2.09135 -0.74624 -0.69760 15 H(1) -0.00028 -1.24877 -0.44559 -0.41654 16 O(17) -0.00003 0.01955 0.00698 0.00652 17 O(17) -0.00006 0.03559 0.01270 0.01187 18 H(1) 0.00000 0.00321 0.00115 0.00107 19 O(17) 0.04052 -24.56326 -8.76478 -8.19342 20 O(17) 0.03989 -24.18208 -8.62877 -8.06627 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001514 -0.000630 -0.000885 2 Atom 0.002421 -0.000960 -0.001460 3 Atom 0.001718 -0.000706 -0.001013 4 Atom 0.001276 -0.000626 -0.000650 5 Atom 0.004251 -0.002148 -0.002103 6 Atom 0.002683 -0.001618 -0.001064 7 Atom 0.007552 0.004080 -0.011633 8 Atom 0.007569 -0.003481 -0.004088 9 Atom 0.011511 -0.005899 -0.005612 10 Atom 0.012087 -0.004403 -0.007684 11 Atom 0.007726 -0.000023 -0.007703 12 Atom -0.007827 -0.004982 0.012809 13 Atom -0.001826 -0.002341 0.004167 14 Atom 0.001593 -0.000289 -0.001304 15 Atom -0.004492 0.007166 -0.002674 16 Atom 0.002686 -0.001305 -0.001381 17 Atom 0.000870 -0.000374 -0.000496 18 Atom 0.001010 -0.000366 -0.000644 19 Atom -0.328289 0.760963 -0.432674 20 Atom -0.657224 1.399853 -0.742629 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001091 0.000819 0.000440 2 Atom 0.001292 0.000404 0.000136 3 Atom 0.000990 -0.000225 -0.000110 4 Atom 0.000252 0.000328 0.000029 5 Atom 0.000004 0.000615 0.000094 6 Atom -0.000650 0.001787 -0.000295 7 Atom 0.012322 0.006668 0.009908 8 Atom 0.004862 -0.003869 -0.001818 9 Atom 0.005552 0.005361 0.003389 10 Atom -0.009076 0.004099 -0.001636 11 Atom -0.010683 -0.004651 0.002192 12 Atom -0.007035 0.003993 -0.012886 13 Atom -0.005504 0.007138 -0.005679 14 Atom -0.004117 0.002454 -0.002340 15 Atom -0.003395 0.001700 -0.006219 16 Atom -0.001325 -0.000363 0.000740 17 Atom -0.000354 0.000017 -0.000026 18 Atom -0.000716 0.000084 -0.000028 19 Atom 0.848847 -0.417086 -0.837311 20 Atom 1.569790 -0.780447 -1.494630 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.648 -0.231 -0.216 0.0016 -0.6026 0.7981 1 H(1) Bbb -0.0010 -0.550 -0.196 -0.183 -0.4725 0.7029 0.5317 Bcc 0.0022 1.198 0.428 0.400 0.8813 0.3779 0.2836 Baa -0.0015 -0.202 -0.072 -0.067 -0.0937 -0.0266 0.9952 2 C(13) Bbb -0.0014 -0.187 -0.067 -0.063 -0.3200 0.9474 -0.0048 Bcc 0.0029 0.389 0.139 0.130 0.9428 0.3189 0.0973 Baa -0.0011 -0.574 -0.205 -0.192 -0.2430 0.8083 0.5363 3 H(1) Bbb -0.0010 -0.541 -0.193 -0.181 0.2445 -0.4840 0.8402 Bcc 0.0021 1.116 0.398 0.372 0.9387 0.3353 -0.0800 Baa -0.0007 -0.378 -0.135 -0.126 -0.1878 0.2401 0.9524 4 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.0816 0.9625 -0.2587 Bcc 0.0014 0.727 0.259 0.243 0.9788 0.1263 0.1612 Baa -0.0022 -0.302 -0.108 -0.101 -0.0688 -0.6796 0.7303 5 C(13) Bbb -0.0021 -0.277 -0.099 -0.092 -0.0663 0.7336 0.6764 Bcc 0.0043 0.578 0.206 0.193 0.9954 0.0019 0.0955 Baa -0.0018 -0.957 -0.341 -0.319 -0.2934 0.3850 0.8751 6 H(1) Bbb -0.0017 -0.909 -0.325 -0.303 0.2628 0.9125 -0.3133 Bcc 0.0035 1.866 0.666 0.622 0.9192 -0.1381 0.3689 Baa -0.0164 -2.207 -0.787 -0.736 -0.0394 -0.4151 0.9089 7 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.7224 -0.6403 -0.2611 Bcc 0.0222 2.983 1.064 0.995 0.6904 0.6463 0.3251 Baa -0.0056 -3.010 -1.074 -1.004 -0.0678 0.7275 0.6828 8 H(1) Bbb -0.0050 -2.666 -0.951 -0.889 0.4376 -0.5933 0.6756 Bcc 0.0106 5.676 2.025 1.893 0.8966 0.3446 -0.2781 Baa -0.0092 -4.885 -1.743 -1.629 -0.0250 0.7411 -0.6709 9 H(1) Bbb -0.0058 -3.092 -1.103 -1.031 -0.4063 0.6057 0.6842 Bcc 0.0150 7.977 2.846 2.661 0.9134 0.2897 0.2859 Baa -0.0086 -1.155 -0.412 -0.385 -0.3838 -0.5354 0.7524 10 C(13) Bbb -0.0083 -1.112 -0.397 -0.371 0.2044 0.7453 0.6347 Bcc 0.0169 2.267 0.809 0.756 0.9005 -0.3973 0.1766 Baa -0.0092 -4.912 -1.753 -1.638 0.4075 0.2655 0.8737 11 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.4303 0.7881 -0.4402 Bcc 0.0163 8.690 3.101 2.899 0.8055 -0.5554 -0.2069 Baa -0.0150 -2.015 -0.719 -0.672 0.5947 0.7586 0.2660 12 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.7696 -0.4415 -0.4613 Bcc 0.0212 2.845 1.015 0.949 0.2326 -0.4791 0.8464 Baa -0.0077 -4.131 -1.474 -1.378 0.7761 0.6054 -0.1764 13 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 -0.3564 0.6519 0.6694 Bcc 0.0129 6.886 2.457 2.297 0.5203 -0.4566 0.7217 Baa -0.0037 -1.953 -0.697 -0.651 0.5074 0.8147 0.2808 14 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 -0.4915 0.0059 0.8709 Bcc 0.0064 3.396 1.212 1.133 0.7078 -0.5798 0.4034 Baa -0.0057 -3.037 -1.084 -1.013 -0.1705 0.3922 0.9039 15 H(1) Bbb -0.0054 -2.885 -1.030 -0.962 0.9565 0.2861 0.0562 Bcc 0.0111 5.923 2.113 1.976 -0.2366 0.8742 -0.4239 Baa -0.0022 0.159 0.057 0.053 0.1608 0.7634 -0.6256 16 O(17) Bbb -0.0010 0.070 0.025 0.023 0.2838 0.5713 0.7701 Bcc 0.0032 -0.228 -0.081 -0.076 0.9453 -0.3014 -0.1248 Baa -0.0005 0.037 0.013 0.012 0.1054 0.4518 0.8859 17 O(17) Bbb -0.0005 0.033 0.012 0.011 0.2339 0.8546 -0.4637 Bcc 0.0010 -0.070 -0.025 -0.023 0.9665 -0.2561 0.0156 Baa -0.0007 -0.359 -0.128 -0.120 0.3887 0.8824 -0.2650 18 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 0.0640 0.2611 0.9632 Bcc 0.0013 0.703 0.251 0.235 0.9191 -0.3913 0.0450 Baa -0.8672 62.750 22.391 20.931 -0.1691 0.5190 0.8379 19 O(17) Bbb -0.7783 56.314 20.094 18.784 0.8858 -0.2926 0.3601 Bcc 1.6455 -119.064 -42.485 -39.715 0.4321 0.8031 -0.4103 Baa -1.5250 110.351 39.376 36.809 -0.5242 0.5934 0.6107 20 O(17) Bbb -1.4812 107.182 38.245 35.752 0.7341 -0.0486 0.6773 Bcc 3.0063 -217.532 -77.621 -72.561 0.4316 0.8034 -0.4102 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.6529000 183,2.3202420853,1.1274488132\C,2.045723108,1.6272021297,0.3832566339\ H,2.0712793378,2.1305513628,-0.5834302641\H,3.0611505933,1.3585207999, 0.6649927723\C,1.1680346842,0.3922659708,0.3112352395\H,1.1482991107,- 0.101540346,1.2884532469\C,-0.2476706944,0.7246786241,-0.1351383272\H, -0.2063154685,1.2462604518,-1.0931818538\H,-0.6792377921,1.4111092116, 0.5943686652\C,-1.1662873769,-0.4807581046,-0.2691437795\H,-0.84392561 04,-1.1129903329,-1.0942804537\C,-1.3409158172,-1.3006440261,0.9908078 589\H,-1.6395123937,-0.6692095225,1.8261804375\H,-0.4038266391,-1.7959 977664,1.2409239128\H,-2.0991978437,-2.0674282361,0.8408047102\O,1.649 0327303,-0.545034457,-0.6507222381\O,2.9183854433,-1.0214055274,-0.214 9165503\H,2.7127325776,-1.9379648116,-0.0070163223\O,-2.4707347499,-0. 0181318123,-0.7458612984\O,-3.0723922176,0.749780307,0.1136417969\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8654096\S2=0.754611\S2-1=0.\S2 A=0.750014\RMSD=6.207e-09\RMSF=7.848e-06\Dipole=0.6918834,-0.5952874,0 .6149241\Quadrupole=-7.8920638,6.3738413,1.5182224,1.2280904,1.228877, -0.7879929\PG=C01 [X(C5H11O4)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 1 days 23 hours 28 minutes 20.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:23:47 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: "24-hp-rs-r042.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.6529000183,2.3202420853,1.1274488132 C,0,2.045723108,1.6272021297,0.3832566339 H,0,2.0712793378,2.1305513628,-0.5834302641 H,0,3.0611505933,1.3585207999,0.6649927723 C,0,1.1680346842,0.3922659708,0.3112352395 H,0,1.1482991107,-0.101540346,1.2884532469 C,0,-0.2476706944,0.7246786241,-0.1351383272 H,0,-0.2063154685,1.2462604518,-1.0931818538 H,0,-0.6792377921,1.4111092116,0.5943686652 C,0,-1.1662873769,-0.4807581046,-0.2691437795 H,0,-0.8439256104,-1.1129903329,-1.0942804537 C,0,-1.3409158172,-1.3006440261,0.9908078589 H,0,-1.6395123937,-0.6692095225,1.8261804375 H,0,-0.4038266391,-1.7959977664,1.2409239128 H,0,-2.0991978437,-2.0674282361,0.8408047102 O,0,1.6490327303,-0.545034457,-0.6507222381 O,0,2.9183854433,-1.0214055274,-0.2149165503 H,0,2.7127325776,-1.9379648116,-0.0070163223 O,0,-2.4707347499,-0.0181318123,-0.7458612984 O,0,-3.0723922176,0.749780307,0.1136417969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0951 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5212 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5215 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4639 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4241 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6777 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4616 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9685 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7781 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3272 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5761 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5847 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.9965 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8295 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.0979 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1514 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.0398 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0681 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.0296 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.4953 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.535 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9132 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.5803 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.3766 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.1873 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.4402 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.5285 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.5737 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.8479 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.8667 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.7757 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.3168 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.8757 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.8505 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0938 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.297 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2024 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5653 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.946 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.5391 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.8612 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.8111 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.3259 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.2738 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.8084 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.7064 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -60.1067 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 55.8737 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -60.7257 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 178.1744 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 178.0664 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.467 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -59.6329 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -65.714 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.6866 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 56.5867 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 64.8412 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -55.9111 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -173.4621 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -67.6421 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 58.378 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -178.0959 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 54.7429 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -179.2371 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -55.711 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 171.5619 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -62.4181 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 61.108 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.6474 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -67.6826 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.3015 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 178.5894 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 58.2594 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -60.7565 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -70.1306 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 169.5394 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 50.5235 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -65.1495 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 178.5591 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 61.5276 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 111.8844 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 1.652900 2.320242 1.127449 2 6 0 2.045723 1.627202 0.383257 3 1 0 2.071279 2.130551 -0.583430 4 1 0 3.061151 1.358521 0.664993 5 6 0 1.168035 0.392266 0.311235 6 1 0 1.148299 -0.101540 1.288453 7 6 0 -0.247671 0.724679 -0.135138 8 1 0 -0.206315 1.246260 -1.093182 9 1 0 -0.679238 1.411109 0.594369 10 6 0 -1.166287 -0.480758 -0.269144 11 1 0 -0.843926 -1.112990 -1.094280 12 6 0 -1.340916 -1.300644 0.990808 13 1 0 -1.639512 -0.669210 1.826180 14 1 0 -0.403827 -1.795998 1.240924 15 1 0 -2.099198 -2.067428 0.840805 16 8 0 1.649033 -0.545034 -0.650722 17 8 0 2.918385 -1.021406 -0.214917 18 1 0 2.712733 -1.937965 -0.007016 19 8 0 -2.470735 -0.018132 -0.745861 20 8 0 -3.072392 0.749780 0.113642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090154 0.000000 3 H 1.771477 1.090182 0.000000 4 H 1.766902 1.087501 1.770434 0.000000 5 C 2.149044 1.516770 2.153582 2.154688 0.000000 6 H 2.479027 2.147860 3.055826 2.485856 1.095075 7 C 2.784263 2.518519 2.748631 3.462696 1.521174 8 H 3.088903 2.719681 2.495848 3.712158 2.142553 9 H 2.559212 2.741656 3.077361 3.741425 2.128526 10 C 4.212350 3.896939 4.171277 4.703912 2.558920 11 H 4.791378 4.247569 4.390894 4.945000 2.879107 12 C 4.700257 4.517823 5.088654 5.153203 3.102031 13 H 4.501669 4.575642 5.235920 5.249408 3.362158 14 H 4.602872 4.295833 4.987204 4.721096 2.850187 15 H 5.780316 5.571357 6.086408 6.196550 4.123754 16 O 3.372198 2.438255 2.709535 2.710850 1.426623 17 O 3.817068 2.852100 3.284543 2.541392 2.310634 18 H 4.532393 3.647962 4.158911 3.382279 2.813779 19 O 5.097220 4.937654 5.027237 5.872601 3.811368 20 O 5.081588 5.199776 5.371201 6.188287 4.260056 6 7 8 9 10 6 H 0.000000 7 C 2.158236 0.000000 8 H 3.053479 1.091607 0.000000 9 H 2.471792 1.090696 1.760300 0.000000 10 C 2.815533 1.521477 2.140836 2.135892 0.000000 11 H 3.266406 2.156966 2.443893 3.041338 1.088341 12 C 2.778963 2.562201 3.480956 2.819324 1.513336 13 H 2.895391 2.779734 3.774355 2.601387 2.156349 14 H 2.298378 2.876064 3.839583 3.283203 2.142780 15 H 3.822478 3.489481 4.278299 3.765268 2.149379 16 O 2.051298 2.339975 2.616644 3.285969 2.841788 17 O 2.497895 3.616502 3.959472 4.417574 4.120654 18 H 2.738275 3.983726 4.454199 4.804521 4.151982 19 O 4.152445 2.422140 2.616661 2.654884 1.463853 20 O 4.463089 2.835767 3.149176 2.528961 2.300866 11 12 13 14 15 11 H 0.000000 12 C 2.151699 0.000000 13 H 3.059247 1.088906 0.000000 14 H 2.472522 1.089068 1.771749 0.000000 15 H 2.496240 1.088784 1.771240 1.762967 0.000000 16 O 2.595026 3.493617 4.118859 3.058998 4.311794 17 O 3.864797 4.435470 5.006451 3.708983 5.233054 18 H 3.809533 4.223020 4.890029 3.360127 4.887764 19 O 1.991637 2.436667 2.780329 3.373460 2.618237 20 O 3.145640 2.823415 2.645650 3.856552 3.067986 16 17 18 19 20 16 O 0.000000 17 O 1.424118 0.000000 18 H 1.867102 0.962079 0.000000 19 O 4.154415 5.507366 5.576736 0.000000 20 O 4.955063 6.255755 6.380141 1.300164 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 1.645135 2.326561 1.127821 2 6 0 2.042932 1.635151 0.384757 3 1 0 2.070500 2.139072 -0.581577 4 1 0 3.058148 1.369548 0.670150 5 6 0 1.169443 0.397474 0.308841 6 1 0 1.147626 -0.096891 1.285733 7 6 0 -0.245634 0.725622 -0.142652 8 1 0 -0.202357 1.247821 -1.100274 9 1 0 -0.682098 1.410308 0.585580 10 6 0 -1.159913 -0.482654 -0.280689 11 1 0 -0.832468 -1.113439 -1.104931 12 6 0 -1.336642 -1.303732 0.978193 13 1 0 -1.640359 -0.673675 1.812758 14 1 0 -0.398926 -1.796239 1.231561 15 1 0 -2.091922 -2.072841 0.824976 16 8 0 1.657002 -0.537805 -0.651780 17 8 0 2.926224 -1.010370 -0.211472 18 1 0 2.722706 -1.927683 -0.004799 19 8 0 -2.464033 -0.023924 -0.762046 20 8 0 -3.071330 0.741637 0.095586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0464850 0.8257648 0.7333308 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 494.5127127305 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 = 494.5006685953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r042.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) = -497.865409626 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0058 = 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 0.86642392D+02 **** Warning!!: The largest beta MO coefficient is 0.86940429D+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= 6.39D+01 1.38D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.38D+00 3.17D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.63D-01 9.90D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-02 1.26D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-04 1.54D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-06 1.14D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-08 8.81D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-10 7.94D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-12 7.01D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 6.87D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.24D-15 3.69D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-15 4.97D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.74D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 476 with 63 vectors. Isotropic polarizability for W= 0.000000 83.05 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 -- -19.37139 -19.32237 -19.32046 -19.31996 -10.35925 Alpha occ. eigenvalues -- -10.35521 -10.30190 -10.29234 -10.28127 -1.30661 Alpha occ. eigenvalues -- -1.24668 -1.03361 -0.98895 -0.89401 -0.85471 Alpha occ. eigenvalues -- -0.80635 -0.72235 -0.68410 -0.63892 -0.61157 Alpha occ. eigenvalues -- -0.60652 -0.60163 -0.59077 -0.54528 -0.53321 Alpha occ. eigenvalues -- -0.50852 -0.50217 -0.49562 -0.48909 -0.47497 Alpha occ. eigenvalues -- -0.44691 -0.44416 -0.43262 -0.40010 -0.36704 Alpha occ. eigenvalues -- -0.36544 -0.36139 Alpha virt. eigenvalues -- 0.02483 0.03445 0.03910 0.04044 0.05326 Alpha virt. eigenvalues -- 0.05496 0.05867 0.06149 0.06941 0.07907 Alpha virt. eigenvalues -- 0.08222 0.09515 0.10141 0.10358 0.11194 Alpha virt. eigenvalues -- 0.11535 0.11904 0.12359 0.12489 0.13315 Alpha virt. eigenvalues -- 0.13630 0.14282 0.14509 0.14790 0.15098 Alpha virt. eigenvalues -- 0.15504 0.15851 0.16303 0.17001 0.17589 Alpha virt. eigenvalues -- 0.17921 0.18508 0.19313 0.20055 0.20122 Alpha virt. eigenvalues -- 0.21127 0.21713 0.22225 0.22729 0.23233 Alpha virt. eigenvalues -- 0.23799 0.24041 0.24436 0.25447 0.25631 Alpha virt. eigenvalues -- 0.26047 0.26170 0.27329 0.27651 0.27864 Alpha virt. eigenvalues -- 0.28085 0.28467 0.28926 0.29410 0.29972 Alpha virt. eigenvalues -- 0.30477 0.31371 0.31583 0.31912 0.33009 Alpha virt. eigenvalues -- 0.33361 0.34038 0.34168 0.34837 0.35603 Alpha virt. eigenvalues -- 0.36131 0.36676 0.36979 0.37257 0.37756 Alpha virt. eigenvalues -- 0.38737 0.39054 0.39212 0.39597 0.40366 Alpha virt. eigenvalues -- 0.40719 0.41187 0.41811 0.42417 0.42664 Alpha virt. eigenvalues -- 0.42724 0.43182 0.43566 0.44496 0.44602 Alpha virt. eigenvalues -- 0.44780 0.45716 0.45947 0.46611 0.47317 Alpha virt. eigenvalues -- 0.47652 0.47831 0.48272 0.48633 0.49795 Alpha virt. eigenvalues -- 0.50494 0.51372 0.51580 0.52253 0.52440 Alpha virt. eigenvalues -- 0.53335 0.53616 0.54047 0.55149 0.55439 Alpha virt. eigenvalues -- 0.55870 0.56839 0.58051 0.58099 0.58491 Alpha virt. eigenvalues -- 0.59089 0.59860 0.60153 0.61000 0.61831 Alpha virt. eigenvalues -- 0.62185 0.63071 0.63617 0.64039 0.65608 Alpha virt. eigenvalues -- 0.65778 0.66840 0.67696 0.68199 0.69074 Alpha virt. eigenvalues -- 0.70033 0.70753 0.71627 0.72068 0.72739 Alpha virt. eigenvalues -- 0.73292 0.74436 0.75068 0.75285 0.76795 Alpha virt. eigenvalues -- 0.76998 0.77338 0.78778 0.79711 0.80260 Alpha virt. eigenvalues -- 0.80809 0.81299 0.81637 0.82069 0.83500 Alpha virt. eigenvalues -- 0.83921 0.84141 0.85141 0.85259 0.85385 Alpha virt. eigenvalues -- 0.85803 0.87059 0.88006 0.88121 0.88640 Alpha virt. eigenvalues -- 0.89784 0.90261 0.91233 0.91510 0.91793 Alpha virt. eigenvalues -- 0.92492 0.93108 0.93589 0.94355 0.94560 Alpha virt. eigenvalues -- 0.95601 0.96118 0.96445 0.97001 0.98459 Alpha virt. eigenvalues -- 0.98700 0.99182 0.99509 1.00439 1.00897 Alpha virt. eigenvalues -- 1.01023 1.01148 1.02387 1.02905 1.04219 Alpha virt. eigenvalues -- 1.04485 1.05694 1.06035 1.06490 1.06646 Alpha virt. eigenvalues -- 1.08098 1.08583 1.09417 1.10307 1.10735 Alpha virt. eigenvalues -- 1.11388 1.11812 1.12850 1.13501 1.14594 Alpha virt. eigenvalues -- 1.14993 1.15986 1.16271 1.17631 1.18151 Alpha virt. eigenvalues -- 1.18857 1.19507 1.19739 1.21609 1.22157 Alpha virt. eigenvalues -- 1.22768 1.23450 1.24917 1.25404 1.25723 Alpha virt. eigenvalues -- 1.26693 1.27071 1.28316 1.29128 1.29834 Alpha virt. eigenvalues -- 1.30106 1.31701 1.31928 1.32355 1.33042 Alpha virt. eigenvalues -- 1.34456 1.35578 1.36731 1.37049 1.37792 Alpha virt. eigenvalues -- 1.39646 1.40260 1.40868 1.42107 1.42655 Alpha virt. eigenvalues -- 1.42892 1.43188 1.43316 1.45022 1.46059 Alpha virt. eigenvalues -- 1.46832 1.47016 1.47638 1.49783 1.50749 Alpha virt. eigenvalues -- 1.51677 1.51954 1.52689 1.53049 1.54207 Alpha virt. eigenvalues -- 1.54998 1.56081 1.56669 1.57149 1.58173 Alpha virt. eigenvalues -- 1.58321 1.59228 1.59968 1.60779 1.61764 Alpha virt. eigenvalues -- 1.62127 1.62559 1.63378 1.63957 1.65193 Alpha virt. eigenvalues -- 1.65514 1.66358 1.67202 1.67971 1.68431 Alpha virt. eigenvalues -- 1.69598 1.70305 1.71339 1.72203 1.73059 Alpha virt. eigenvalues -- 1.74243 1.74661 1.75772 1.76009 1.76688 Alpha virt. eigenvalues -- 1.77237 1.77920 1.79040 1.81254 1.81755 Alpha virt. eigenvalues -- 1.82121 1.82851 1.83715 1.84681 1.85479 Alpha virt. eigenvalues -- 1.86522 1.87028 1.87727 1.88536 1.89023 Alpha virt. eigenvalues -- 1.90669 1.91547 1.92318 1.94003 1.94746 Alpha virt. eigenvalues -- 1.95523 1.96232 1.97332 1.98734 2.00542 Alpha virt. eigenvalues -- 2.01561 2.01697 2.03907 2.04364 2.04994 Alpha virt. eigenvalues -- 2.06286 2.06946 2.07612 2.09211 2.09863 Alpha virt. eigenvalues -- 2.11259 2.11614 2.12836 2.13727 2.15324 Alpha virt. eigenvalues -- 2.15950 2.16558 2.17917 2.18662 2.19018 Alpha virt. eigenvalues -- 2.20098 2.21397 2.23096 2.24343 2.24895 Alpha virt. eigenvalues -- 2.24959 2.25798 2.26511 2.28308 2.29396 Alpha virt. eigenvalues -- 2.31037 2.31967 2.33692 2.34808 2.36216 Alpha virt. eigenvalues -- 2.36942 2.38788 2.39987 2.41439 2.42182 Alpha virt. eigenvalues -- 2.42400 2.44124 2.46691 2.47074 2.47695 Alpha virt. eigenvalues -- 2.51103 2.51572 2.52499 2.54129 2.56695 Alpha virt. eigenvalues -- 2.58106 2.59326 2.60853 2.62807 2.63006 Alpha virt. eigenvalues -- 2.65141 2.66637 2.68497 2.69925 2.70981 Alpha virt. eigenvalues -- 2.71840 2.74001 2.76265 2.77845 2.79641 Alpha virt. eigenvalues -- 2.81196 2.81591 2.83748 2.88487 2.89192 Alpha virt. eigenvalues -- 2.90858 2.92013 2.95513 2.96239 2.97781 Alpha virt. eigenvalues -- 3.01041 3.02315 3.04333 3.08763 3.10020 Alpha virt. eigenvalues -- 3.11084 3.11769 3.14468 3.16910 3.20282 Alpha virt. eigenvalues -- 3.21422 3.23377 3.24909 3.26557 3.29646 Alpha virt. eigenvalues -- 3.30843 3.31338 3.33204 3.33820 3.34517 Alpha virt. eigenvalues -- 3.36116 3.38823 3.39985 3.40125 3.41354 Alpha virt. eigenvalues -- 3.44100 3.46009 3.47229 3.47992 3.49070 Alpha virt. eigenvalues -- 3.49772 3.51376 3.51923 3.53478 3.54713 Alpha virt. eigenvalues -- 3.55554 3.56927 3.57603 3.58701 3.60654 Alpha virt. eigenvalues -- 3.63145 3.64348 3.65579 3.66565 3.68248 Alpha virt. eigenvalues -- 3.68470 3.69505 3.70979 3.72820 3.73318 Alpha virt. eigenvalues -- 3.74773 3.77303 3.78018 3.78744 3.79962 Alpha virt. eigenvalues -- 3.80706 3.83160 3.84432 3.85980 3.86540 Alpha virt. eigenvalues -- 3.86929 3.87692 3.91391 3.91576 3.92790 Alpha virt. eigenvalues -- 3.94588 3.96418 3.96712 3.99001 4.01016 Alpha virt. eigenvalues -- 4.02443 4.03154 4.04589 4.06018 4.06809 Alpha virt. eigenvalues -- 4.08320 4.08722 4.09805 4.09927 4.11656 Alpha virt. eigenvalues -- 4.12541 4.13891 4.15514 4.17079 4.18246 Alpha virt. eigenvalues -- 4.18969 4.20682 4.22995 4.23957 4.25716 Alpha virt. eigenvalues -- 4.29718 4.31098 4.31441 4.33704 4.34675 Alpha virt. eigenvalues -- 4.35677 4.37404 4.39272 4.40975 4.44049 Alpha virt. eigenvalues -- 4.44579 4.46019 4.47395 4.49561 4.51055 Alpha virt. eigenvalues -- 4.51636 4.52709 4.54333 4.55902 4.57710 Alpha virt. eigenvalues -- 4.58470 4.59074 4.61754 4.62570 4.63691 Alpha virt. eigenvalues -- 4.64808 4.65946 4.66562 4.69169 4.69890 Alpha virt. eigenvalues -- 4.73064 4.73480 4.76086 4.77460 4.79686 Alpha virt. eigenvalues -- 4.81992 4.82901 4.87037 4.87466 4.88886 Alpha virt. eigenvalues -- 4.89309 4.93440 4.95448 4.96473 4.97886 Alpha virt. eigenvalues -- 4.98763 5.01200 5.02278 5.03689 5.05775 Alpha virt. eigenvalues -- 5.07425 5.07717 5.10244 5.11522 5.13650 Alpha virt. eigenvalues -- 5.14304 5.16933 5.17785 5.18816 5.20557 Alpha virt. eigenvalues -- 5.21396 5.21948 5.24579 5.24886 5.26584 Alpha virt. eigenvalues -- 5.28482 5.29621 5.31667 5.33674 5.35077 Alpha virt. eigenvalues -- 5.37637 5.39684 5.44737 5.45189 5.46944 Alpha virt. eigenvalues -- 5.51641 5.53643 5.54081 5.57763 5.60210 Alpha virt. eigenvalues -- 5.61948 5.64778 5.66788 5.68624 5.71456 Alpha virt. eigenvalues -- 5.74768 5.78753 5.82626 5.86679 5.89017 Alpha virt. eigenvalues -- 5.91454 5.91948 5.93812 5.94506 5.96942 Alpha virt. eigenvalues -- 6.01473 6.03591 6.04169 6.06670 6.10313 Alpha virt. eigenvalues -- 6.14826 6.20183 6.24315 6.25756 6.28410 Alpha virt. eigenvalues -- 6.29084 6.32993 6.34765 6.37245 6.41695 Alpha virt. eigenvalues -- 6.43781 6.47539 6.48409 6.53370 6.55488 Alpha virt. eigenvalues -- 6.56696 6.59214 6.61212 6.62456 6.64714 Alpha virt. eigenvalues -- 6.65810 6.69433 6.70830 6.72062 6.77322 Alpha virt. eigenvalues -- 6.78622 6.81761 6.83428 6.89568 6.92141 Alpha virt. eigenvalues -- 6.93653 6.94122 6.95534 6.99095 7.00645 Alpha virt. eigenvalues -- 7.04196 7.09789 7.10185 7.14336 7.18721 Alpha virt. eigenvalues -- 7.20572 7.25003 7.25969 7.29023 7.34434 Alpha virt. eigenvalues -- 7.39157 7.47602 7.47783 7.61220 7.72783 Alpha virt. eigenvalues -- 7.78274 7.83180 7.97270 8.21229 8.30596 Alpha virt. eigenvalues -- 8.38092 13.48871 14.89990 15.29023 15.57745 Alpha virt. eigenvalues -- 17.27594 17.61608 17.65853 18.17324 19.26924 Beta occ. eigenvalues -- -19.36240 -19.32237 -19.31996 -19.30370 -10.35959 Beta occ. eigenvalues -- -10.35523 -10.30166 -10.29214 -10.28126 -1.27809 Beta occ. eigenvalues -- -1.24667 -1.03333 -0.96327 -0.88510 -0.84780 Beta occ. eigenvalues -- -0.80531 -0.71730 -0.67881 -0.63813 -0.60482 Beta occ. eigenvalues -- -0.60334 -0.58577 -0.56589 -0.52956 -0.52178 Beta occ. eigenvalues -- -0.50539 -0.49458 -0.49258 -0.47891 -0.47371 Beta occ. eigenvalues -- -0.44345 -0.43282 -0.42859 -0.39939 -0.36492 Beta occ. eigenvalues -- -0.34715 Beta virt. eigenvalues -- -0.03006 0.02492 0.03455 0.03924 0.04064 Beta virt. eigenvalues -- 0.05353 0.05498 0.05882 0.06198 0.06975 Beta virt. eigenvalues -- 0.07978 0.08252 0.09533 0.10168 0.10355 Beta virt. eigenvalues -- 0.11225 0.11562 0.11918 0.12373 0.12549 Beta virt. eigenvalues -- 0.13383 0.13684 0.14369 0.14547 0.14858 Beta virt. eigenvalues -- 0.15144 0.15527 0.15893 0.16372 0.17219 Beta virt. eigenvalues -- 0.17700 0.17966 0.18601 0.19429 0.20089 Beta virt. eigenvalues -- 0.20208 0.21194 0.21782 0.22269 0.22805 Beta virt. eigenvalues -- 0.23310 0.23936 0.24155 0.25109 0.25492 Beta virt. eigenvalues -- 0.25672 0.26099 0.26198 0.27377 0.27822 Beta virt. eigenvalues -- 0.27906 0.28368 0.28516 0.29081 0.29493 Beta virt. eigenvalues -- 0.30192 0.30580 0.31423 0.31702 0.31995 Beta virt. eigenvalues -- 0.33069 0.33375 0.34074 0.34184 0.34869 Beta virt. eigenvalues -- 0.35614 0.36196 0.36689 0.37023 0.37266 Beta virt. eigenvalues -- 0.37786 0.38838 0.39058 0.39256 0.39632 Beta virt. eigenvalues -- 0.40442 0.40749 0.41209 0.41809 0.42439 Beta virt. eigenvalues -- 0.42684 0.42752 0.43209 0.43604 0.44542 Beta virt. eigenvalues -- 0.44615 0.44816 0.45741 0.45958 0.46653 Beta virt. eigenvalues -- 0.47346 0.47677 0.47847 0.48299 0.48673 Beta virt. eigenvalues -- 0.49811 0.50534 0.51426 0.51643 0.52266 Beta virt. eigenvalues -- 0.52441 0.53355 0.53636 0.54108 0.55170 Beta virt. eigenvalues -- 0.55438 0.55914 0.56875 0.58080 0.58132 Beta virt. eigenvalues -- 0.58575 0.59105 0.59868 0.60188 0.61053 Beta virt. eigenvalues -- 0.61884 0.62302 0.63170 0.63644 0.64042 Beta virt. eigenvalues -- 0.65734 0.65817 0.66873 0.67822 0.68221 Beta virt. eigenvalues -- 0.69148 0.70074 0.70797 0.71684 0.72151 Beta virt. eigenvalues -- 0.72793 0.73339 0.74499 0.75140 0.75338 Beta virt. eigenvalues -- 0.76819 0.77081 0.77468 0.78855 0.79872 Beta virt. eigenvalues -- 0.80277 0.80874 0.81503 0.81667 0.82320 Beta virt. eigenvalues -- 0.83555 0.83955 0.84298 0.85171 0.85413 Beta virt. eigenvalues -- 0.85429 0.85868 0.87113 0.88101 0.88230 Beta virt. eigenvalues -- 0.88856 0.89850 0.90321 0.91265 0.91653 Beta virt. eigenvalues -- 0.91915 0.92555 0.93184 0.93716 0.94414 Beta virt. eigenvalues -- 0.94654 0.95780 0.96164 0.96527 0.97227 Beta virt. eigenvalues -- 0.98490 0.98726 0.99243 0.99560 1.00476 Beta virt. eigenvalues -- 1.01017 1.01045 1.01322 1.02451 1.02987 Beta virt. eigenvalues -- 1.04341 1.04552 1.05723 1.06126 1.06521 Beta virt. eigenvalues -- 1.06723 1.08193 1.08618 1.09442 1.10359 Beta virt. eigenvalues -- 1.10760 1.11432 1.11843 1.12933 1.13565 Beta virt. eigenvalues -- 1.14617 1.15041 1.16031 1.16339 1.17646 Beta virt. eigenvalues -- 1.18167 1.18879 1.19552 1.19800 1.21683 Beta virt. eigenvalues -- 1.22167 1.22875 1.23480 1.24996 1.25432 Beta virt. eigenvalues -- 1.25762 1.26737 1.27094 1.28416 1.29210 Beta virt. eigenvalues -- 1.29963 1.30136 1.31716 1.32048 1.32374 Beta virt. eigenvalues -- 1.33086 1.34509 1.35672 1.36839 1.37081 Beta virt. eigenvalues -- 1.37824 1.39938 1.40272 1.40896 1.42131 Beta virt. eigenvalues -- 1.42923 1.42946 1.43340 1.43435 1.45139 Beta virt. eigenvalues -- 1.46078 1.46953 1.47059 1.47760 1.49819 Beta virt. eigenvalues -- 1.50826 1.51745 1.52029 1.52716 1.53165 Beta virt. eigenvalues -- 1.54239 1.55137 1.56141 1.56685 1.57215 Beta virt. eigenvalues -- 1.58232 1.58374 1.59244 1.60034 1.60819 Beta virt. eigenvalues -- 1.61790 1.62187 1.62670 1.63418 1.64086 Beta virt. eigenvalues -- 1.65262 1.65616 1.66445 1.67288 1.68064 Beta virt. eigenvalues -- 1.68455 1.69633 1.70401 1.71414 1.72323 Beta virt. eigenvalues -- 1.73132 1.74283 1.74719 1.75871 1.76121 Beta virt. eigenvalues -- 1.76788 1.77324 1.77988 1.79111 1.81306 Beta virt. eigenvalues -- 1.81841 1.82240 1.82922 1.83831 1.84787 Beta virt. eigenvalues -- 1.85542 1.86620 1.87263 1.87778 1.88662 Beta virt. eigenvalues -- 1.89271 1.90844 1.91623 1.92441 1.94127 Beta virt. eigenvalues -- 1.94821 1.95636 1.96361 1.97466 1.98946 Beta virt. eigenvalues -- 2.00815 2.01718 2.02296 2.04018 2.04569 Beta virt. eigenvalues -- 2.05066 2.06401 2.07072 2.07869 2.09372 Beta virt. eigenvalues -- 2.10044 2.11494 2.11811 2.13158 2.13966 Beta virt. eigenvalues -- 2.15857 2.16086 2.16821 2.18073 2.19005 Beta virt. eigenvalues -- 2.19628 2.20252 2.21801 2.23448 2.24961 Beta virt. eigenvalues -- 2.25134 2.25262 2.26119 2.26990 2.28987 Beta virt. eigenvalues -- 2.29920 2.31279 2.32226 2.33965 2.35005 Beta virt. eigenvalues -- 2.36580 2.37273 2.38875 2.40100 2.41596 Beta virt. eigenvalues -- 2.42350 2.42754 2.44407 2.46832 2.47131 Beta virt. eigenvalues -- 2.47865 2.51199 2.51779 2.52874 2.54370 Beta virt. eigenvalues -- 2.56944 2.58384 2.59640 2.61174 2.63024 Beta virt. eigenvalues -- 2.63284 2.65251 2.66874 2.68718 2.70119 Beta virt. eigenvalues -- 2.71201 2.72107 2.74258 2.76491 2.78110 Beta virt. eigenvalues -- 2.79796 2.81498 2.81856 2.83862 2.88614 Beta virt. eigenvalues -- 2.89304 2.90983 2.92473 2.96081 2.96384 Beta virt. eigenvalues -- 2.98182 3.01351 3.02544 3.04409 3.08944 Beta virt. eigenvalues -- 3.10282 3.11396 3.11884 3.14930 3.17274 Beta virt. eigenvalues -- 3.20405 3.21554 3.23412 3.25335 3.26711 Beta virt. eigenvalues -- 3.30174 3.31057 3.31491 3.33527 3.34047 Beta virt. eigenvalues -- 3.34603 3.36249 3.38884 3.40122 3.40295 Beta virt. eigenvalues -- 3.41579 3.44238 3.46032 3.47322 3.48144 Beta virt. eigenvalues -- 3.49185 3.49810 3.51429 3.52082 3.53724 Beta virt. eigenvalues -- 3.54783 3.55639 3.57021 3.57625 3.58849 Beta virt. eigenvalues -- 3.60708 3.63182 3.64401 3.65652 3.66623 Beta virt. eigenvalues -- 3.68271 3.68530 3.69543 3.71071 3.72869 Beta virt. eigenvalues -- 3.73374 3.74835 3.77342 3.78069 3.78819 Beta virt. eigenvalues -- 3.80007 3.80758 3.83223 3.84477 3.86096 Beta virt. eigenvalues -- 3.86563 3.86951 3.87720 3.91455 3.91631 Beta virt. eigenvalues -- 3.92867 3.94620 3.96563 3.96786 3.99069 Beta virt. eigenvalues -- 4.01052 4.02504 4.03208 4.04638 4.06113 Beta virt. eigenvalues -- 4.06865 4.08355 4.08794 4.09839 4.10005 Beta virt. eigenvalues -- 4.11727 4.12660 4.13975 4.15560 4.17169 Beta virt. eigenvalues -- 4.18319 4.19071 4.20785 4.23101 4.24141 Beta virt. eigenvalues -- 4.25819 4.30203 4.31261 4.31523 4.33860 Beta virt. eigenvalues -- 4.34722 4.36018 4.37515 4.39524 4.41010 Beta virt. eigenvalues -- 4.44124 4.44769 4.46523 4.47827 4.49865 Beta virt. eigenvalues -- 4.51245 4.51809 4.53223 4.54712 4.56332 Beta virt. eigenvalues -- 4.57856 4.58663 4.59529 4.62041 4.62611 Beta virt. eigenvalues -- 4.64080 4.65232 4.66188 4.66976 4.69478 Beta virt. eigenvalues -- 4.70164 4.73407 4.73784 4.76352 4.77687 Beta virt. eigenvalues -- 4.79962 4.82097 4.83014 4.87542 4.87655 Beta virt. eigenvalues -- 4.89027 4.89523 4.93565 4.95561 4.96536 Beta virt. eigenvalues -- 4.97989 4.98895 5.01279 5.02356 5.03739 Beta virt. eigenvalues -- 5.05898 5.07552 5.07792 5.10355 5.11558 Beta virt. eigenvalues -- 5.13680 5.14386 5.17031 5.17802 5.18922 Beta virt. eigenvalues -- 5.20642 5.21432 5.21965 5.24618 5.24922 Beta virt. eigenvalues -- 5.26603 5.28537 5.29685 5.31715 5.33706 Beta virt. eigenvalues -- 5.35113 5.37683 5.39749 5.44817 5.45248 Beta virt. eigenvalues -- 5.46978 5.51709 5.53690 5.54123 5.57828 Beta virt. eigenvalues -- 5.60355 5.62027 5.64959 5.66901 5.68747 Beta virt. eigenvalues -- 5.71608 5.75157 5.78972 5.82810 5.86824 Beta virt. eigenvalues -- 5.89152 5.91745 5.92348 5.94446 5.95791 Beta virt. eigenvalues -- 5.97062 6.02003 6.04552 6.04712 6.07172 Beta virt. eigenvalues -- 6.10359 6.14874 6.21152 6.26269 6.28015 Beta virt. eigenvalues -- 6.29257 6.31294 6.33561 6.36089 6.37736 Beta virt. eigenvalues -- 6.42101 6.43976 6.48253 6.49558 6.54783 Beta virt. eigenvalues -- 6.55977 6.57713 6.59523 6.62170 6.64154 Beta virt. eigenvalues -- 6.66030 6.66249 6.69570 6.72244 6.72728 Beta virt. eigenvalues -- 6.77368 6.83207 6.84969 6.86968 6.89757 Beta virt. eigenvalues -- 6.93461 6.94073 6.95441 6.97931 6.99307 Beta virt. eigenvalues -- 7.02532 7.04859 7.09855 7.10588 7.18130 Beta virt. eigenvalues -- 7.20034 7.21013 7.25898 7.26778 7.31383 Beta virt. eigenvalues -- 7.34745 7.40315 7.47787 7.50682 7.61275 Beta virt. eigenvalues -- 7.72797 7.79284 7.83195 7.98554 8.21234 Beta virt. eigenvalues -- 8.31633 8.38102 13.51735 14.90005 15.30307 Beta virt. eigenvalues -- 15.57842 17.27586 17.61606 17.65878 18.17339 Beta virt. eigenvalues -- 19.26958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374979 0.423642 0.004636 -0.013655 0.006231 -0.004883 2 C 0.423642 6.311988 0.388151 0.441620 -0.419889 -0.129316 3 H 0.004636 0.388151 0.396056 -0.005241 -0.021751 -0.004578 4 H -0.013655 0.441620 -0.005241 0.398597 -0.046251 -0.037351 5 C 0.006231 -0.419889 -0.021751 -0.046251 5.799212 0.392191 6 H -0.004883 -0.129316 -0.004578 -0.037351 0.392191 0.678599 7 C -0.014170 0.084606 -0.002115 0.004503 -0.172100 -0.104798 8 H -0.004135 -0.047827 -0.020296 -0.004801 -0.007688 0.037119 9 H -0.016240 -0.003191 -0.006207 0.003934 -0.029318 -0.041663 10 C 0.005288 0.005532 0.004590 -0.003711 0.043191 0.002326 11 H 0.000077 0.010590 0.001844 0.000374 -0.010192 -0.010988 12 C 0.000797 -0.008431 0.000469 -0.000190 -0.025992 0.005473 13 H 0.000829 0.004242 0.000302 0.000135 0.003849 0.011132 14 H -0.000310 -0.003223 -0.000621 0.000263 -0.012456 -0.015315 15 H -0.000020 -0.000430 -0.000033 -0.000017 -0.002729 0.000825 16 O -0.000460 0.049953 0.005314 0.001696 -0.079458 -0.030224 17 O 0.003935 0.066312 0.006191 -0.019367 -0.161407 0.011076 18 H -0.001463 -0.018758 -0.000137 -0.001685 0.003548 0.033962 19 O -0.000193 -0.006701 -0.000829 -0.000610 -0.001083 0.000148 20 O 0.000516 0.006826 0.000918 0.000521 -0.008187 -0.001317 7 8 9 10 11 12 1 H -0.014170 -0.004135 -0.016240 0.005288 0.000077 0.000797 2 C 0.084606 -0.047827 -0.003191 0.005532 0.010590 -0.008431 3 H -0.002115 -0.020296 -0.006207 0.004590 0.001844 0.000469 4 H 0.004503 -0.004801 0.003934 -0.003711 0.000374 -0.000190 5 C -0.172100 -0.007688 -0.029318 0.043191 -0.010192 -0.025992 6 H -0.104798 0.037119 -0.041663 0.002326 -0.010988 0.005473 7 C 5.969552 0.416046 0.298586 -0.167228 -0.072401 0.081477 8 H 0.416046 0.576964 -0.068277 -0.068845 -0.035121 0.029418 9 H 0.298586 -0.068277 0.691419 -0.058449 0.012326 -0.090295 10 C -0.167228 -0.068845 -0.058449 6.163433 0.274561 -0.224243 11 H -0.072401 -0.035121 0.012326 0.274561 0.643848 -0.087595 12 C 0.081477 0.029418 -0.090295 -0.224243 -0.087595 6.143893 13 H -0.010021 0.000887 -0.041491 -0.046083 0.005534 0.383045 14 H 0.002961 0.002988 0.015779 0.034997 -0.004541 0.296271 15 H 0.016742 0.002221 -0.006784 -0.065705 -0.035051 0.491892 16 O 0.052080 -0.010577 0.000401 -0.033319 -0.037345 0.008037 17 O -0.017599 -0.008121 0.001380 0.000914 0.001696 -0.003399 18 H 0.003448 0.000352 0.000229 -0.004044 -0.001016 0.003726 19 O 0.105140 -0.004484 0.033508 -0.315604 -0.018454 0.041831 20 O 0.014382 -0.002868 -0.033233 -0.062805 -0.004250 0.004734 13 14 15 16 17 18 1 H 0.000829 -0.000310 -0.000020 -0.000460 0.003935 -0.001463 2 C 0.004242 -0.003223 -0.000430 0.049953 0.066312 -0.018758 3 H 0.000302 -0.000621 -0.000033 0.005314 0.006191 -0.000137 4 H 0.000135 0.000263 -0.000017 0.001696 -0.019367 -0.001685 5 C 0.003849 -0.012456 -0.002729 -0.079458 -0.161407 0.003548 6 H 0.011132 -0.015315 0.000825 -0.030224 0.011076 0.033962 7 C -0.010021 0.002961 0.016742 0.052080 -0.017599 0.003448 8 H 0.000887 0.002988 0.002221 -0.010577 -0.008121 0.000352 9 H -0.041491 0.015779 -0.006784 0.000401 0.001380 0.000229 10 C -0.046083 0.034997 -0.065705 -0.033319 0.000914 -0.004044 11 H 0.005534 -0.004541 -0.035051 -0.037345 0.001696 -0.001016 12 C 0.383045 0.296271 0.491892 0.008037 -0.003399 0.003726 13 H 0.415319 -0.047985 0.000901 -0.004046 -0.000176 -0.000151 14 H -0.047985 0.396399 -0.022491 0.015560 -0.001569 0.000435 15 H 0.000901 -0.022491 0.447280 0.001847 -0.000450 0.000060 16 O -0.004046 0.015560 0.001847 8.684613 -0.173518 0.013459 17 O -0.000176 -0.001569 -0.000450 -0.173518 8.424362 0.195421 18 H -0.000151 0.000435 0.000060 0.013459 0.195421 0.603457 19 O 0.009641 -0.003054 0.001833 0.009842 0.000213 0.000131 20 O 0.024961 -0.002974 0.002401 -0.001942 0.000068 0.000049 19 20 1 H -0.000193 0.000516 2 C -0.006701 0.006826 3 H -0.000829 0.000918 4 H -0.000610 0.000521 5 C -0.001083 -0.008187 6 H 0.000148 -0.001317 7 C 0.105140 0.014382 8 H -0.004484 -0.002868 9 H 0.033508 -0.033233 10 C -0.315604 -0.062805 11 H -0.018454 -0.004250 12 C 0.041831 0.004734 13 H 0.009641 0.024961 14 H -0.003054 -0.002974 15 H 0.001833 0.002401 16 O 0.009842 -0.001942 17 O 0.000213 0.000068 18 H 0.000131 0.000049 19 O 8.694018 -0.281849 20 O -0.281849 8.724747 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001694 -0.002498 -0.001279 -0.002275 0.000203 0.001020 2 C -0.002498 0.017610 0.006247 0.005381 -0.005530 -0.010683 3 H -0.001279 0.006247 0.004611 0.002470 -0.003531 -0.002411 4 H -0.002275 0.005381 0.002470 0.005903 -0.003508 -0.004958 5 C 0.000203 -0.005530 -0.003531 -0.003508 0.006369 -0.005030 6 H 0.001020 -0.010683 -0.002411 -0.004958 -0.005030 0.014445 7 C 0.001638 0.015147 0.001236 0.000272 -0.006623 -0.009005 8 H 0.000505 -0.010441 -0.003443 -0.001570 0.004681 0.005914 9 H 0.000832 -0.017249 -0.004626 -0.002501 0.032024 0.012912 10 C 0.000209 0.001157 0.000233 -0.000131 -0.008516 0.002324 11 H -0.000110 -0.002587 -0.000234 -0.000237 0.000831 0.001971 12 C 0.000131 0.002061 0.000050 0.000237 -0.010065 -0.006076 13 H 0.000138 0.001590 0.000155 0.000175 -0.007407 -0.003425 14 H -0.000116 -0.001839 -0.000097 -0.000166 0.008832 0.004896 15 H 0.000085 0.001071 0.000058 0.000100 -0.005376 -0.001873 16 O -0.000134 0.001365 0.000451 0.000640 -0.000783 -0.001284 17 O -0.000066 0.000186 0.000105 0.000377 0.001076 0.000019 18 H 0.000005 -0.000248 -0.000033 -0.000109 -0.000046 0.000467 19 O -0.000102 -0.002468 -0.000479 -0.000147 0.004586 0.000356 20 O 0.000133 0.001880 0.000329 0.000101 -0.003014 -0.000116 7 8 9 10 11 12 1 H 0.001638 0.000505 0.000832 0.000209 -0.000110 0.000131 2 C 0.015147 -0.010441 -0.017249 0.001157 -0.002587 0.002061 3 H 0.001236 -0.003443 -0.004626 0.000233 -0.000234 0.000050 4 H 0.000272 -0.001570 -0.002501 -0.000131 -0.000237 0.000237 5 C -0.006623 0.004681 0.032024 -0.008516 0.000831 -0.010065 6 H -0.009005 0.005914 0.012912 0.002324 0.001971 -0.006076 7 C 0.109801 -0.045458 -0.060087 0.017353 -0.016040 0.012009 8 H -0.045458 0.029599 0.017708 -0.000702 0.007078 -0.002566 9 H -0.060087 0.017708 0.033104 -0.014647 0.006408 -0.000150 10 C 0.017353 -0.000702 -0.014647 -0.022976 -0.002401 0.010215 11 H -0.016040 0.007078 0.006408 -0.002401 0.013693 -0.006630 12 C 0.012009 -0.002566 -0.000150 0.010215 -0.006630 0.009899 13 H 0.007445 -0.001495 -0.002900 0.004128 -0.003551 0.001297 14 H -0.012882 0.001261 0.001942 0.000559 0.007185 -0.001344 15 H 0.008027 -0.001389 -0.001936 -0.006856 -0.008198 0.002019 16 O 0.001337 -0.000728 -0.001037 -0.000811 -0.000153 0.000594 17 O -0.000671 -0.000411 -0.000447 -0.000117 -0.000067 0.000357 18 H -0.000110 0.000047 0.000044 0.000004 0.000102 -0.000043 19 O -0.028087 0.016777 0.008665 -0.023749 0.002662 0.001921 20 O 0.015563 -0.012918 -0.009492 0.033736 0.001489 -0.007518 13 14 15 16 17 18 1 H 0.000138 -0.000116 0.000085 -0.000134 -0.000066 0.000005 2 C 0.001590 -0.001839 0.001071 0.001365 0.000186 -0.000248 3 H 0.000155 -0.000097 0.000058 0.000451 0.000105 -0.000033 4 H 0.000175 -0.000166 0.000100 0.000640 0.000377 -0.000109 5 C -0.007407 0.008832 -0.005376 -0.000783 0.001076 -0.000046 6 H -0.003425 0.004896 -0.001873 -0.001284 0.000019 0.000467 7 C 0.007445 -0.012882 0.008027 0.001337 -0.000671 -0.000110 8 H -0.001495 0.001261 -0.001389 -0.000728 -0.000411 0.000047 9 H -0.002900 0.001942 -0.001936 -0.001037 -0.000447 0.000044 10 C 0.004128 0.000559 -0.006856 -0.000811 -0.000117 0.000004 11 H -0.003551 0.007185 -0.008198 -0.000153 -0.000067 0.000102 12 C 0.001297 -0.001344 0.002019 0.000594 0.000357 -0.000043 13 H 0.002988 -0.002424 0.005213 0.000367 0.000101 -0.000012 14 H -0.002424 0.005477 -0.011755 -0.000523 -0.000346 0.000031 15 H 0.005213 -0.011755 0.019094 0.000293 0.000106 -0.000020 16 O 0.000367 -0.000523 0.000293 0.000476 0.000295 -0.000079 17 O 0.000101 -0.000346 0.000106 0.000295 -0.000450 -0.000077 18 H -0.000012 0.000031 -0.000020 -0.000079 -0.000077 0.000077 19 O 0.003768 -0.003525 0.010626 -0.000224 -0.000050 -0.000001 20 O -0.009129 0.004361 -0.010841 0.000158 0.000004 -0.000009 19 20 1 H -0.000102 0.000133 2 C -0.002468 0.001880 3 H -0.000479 0.000329 4 H -0.000147 0.000101 5 C 0.004586 -0.003014 6 H 0.000356 -0.000116 7 C -0.028087 0.015563 8 H 0.016777 -0.012918 9 H 0.008665 -0.009492 10 C -0.023749 0.033736 11 H 0.002662 0.001489 12 C 0.001921 -0.007518 13 H 0.003768 -0.009129 14 H -0.003525 0.004361 15 H 0.010626 -0.010841 16 O -0.000224 0.000158 17 O -0.000050 0.000004 18 H -0.000001 -0.000009 19 O 0.474822 -0.167745 20 O -0.167745 0.863128 Mulliken charges and spin densities: 1 2 1 H 0.234598 0.000011 2 C -1.155695 0.000150 3 H 0.253338 -0.000189 4 H 0.281235 0.000055 5 C 0.750279 -0.000827 6 H 0.207581 -0.000537 7 C -0.489091 0.010865 8 H 0.217045 0.002449 9 H 0.337589 -0.001434 10 C 0.515206 -0.010987 11 H 0.366104 0.001210 12 C -1.050921 0.006399 13 H 0.289178 -0.002977 14 H 0.348884 -0.000473 15 H 0.167711 -0.001552 16 O -0.471912 0.000220 17 O -0.325962 -0.000078 18 H 0.168976 -0.000009 19 O -0.263445 0.297604 20 O -0.380697 0.700101 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386525 0.000027 5 C 0.957860 -0.001364 7 C 0.065543 0.011879 10 C 0.881310 -0.009777 12 C -0.245148 0.001396 16 O -0.471912 0.000220 17 O -0.156986 -0.000087 19 O -0.263445 0.297604 20 O -0.380697 0.700101 APT charges: 1 1 H 0.004757 2 C -0.022384 3 H -0.001077 4 H 0.009145 5 C 0.481690 6 H -0.059748 7 C -0.020939 8 H -0.006505 9 H 0.014459 10 C 0.428276 11 H -0.012867 12 C -0.027186 13 H 0.016727 14 H 0.014283 15 H 0.003010 16 O -0.333419 17 O -0.302498 18 H 0.243524 19 O -0.304238 20 O -0.125013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009558 5 C 0.421943 7 C -0.012985 10 C 0.415409 12 C 0.006835 16 O -0.333419 17 O -0.058975 19 O -0.304238 20 O -0.125013 Electronic spatial extent (au): = 1568.8248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7575 Y= -1.5083 Z= 1.5688 Tot= 2.7973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7712 YY= -48.5492 ZZ= -55.0804 XY= 1.5940 XZ= 1.6097 YZ= -1.0453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6376 YY= 8.5844 ZZ= 2.0532 XY= 1.5940 XZ= 1.6097 YZ= -1.0453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9425 YYY= -16.7219 ZZZ= -4.4917 XYY= 11.4780 XXY= -17.0837 XXZ= 8.5971 XZZ= -2.4081 YZZ= 0.2658 YYZ= -1.1022 XYZ= -2.0667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1485.5360 YYYY= -370.5095 ZZZZ= -180.9279 XXXY= -5.8488 XXXZ= 6.2132 YYYX= -51.9530 YYYZ= 2.4402 ZZZX= -0.5829 ZZZY= 3.0759 XXYY= -255.4340 XXZZ= -261.4939 YYZZ= -93.5609 XXYZ= -6.9457 YYXZ= 1.8240 ZZXY= -5.8506 N-N= 4.945006685953D+02 E-N=-2.155863576481D+03 KE= 4.950166561291D+02 Exact polarizability: 95.906 -4.275 82.002 -0.811 0.289 71.230 Approx polarizability: 91.820 -7.597 86.702 -1.157 2.825 83.756 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03927 0.01401 0.01310 2 C(13) 0.00056 0.63475 0.22650 0.21173 3 H(1) -0.00001 -0.03744 -0.01336 -0.01249 4 H(1) 0.00010 0.44943 0.16037 0.14992 5 C(13) -0.00098 -1.10261 -0.39344 -0.36779 6 H(1) 0.00001 0.04373 0.01560 0.01459 7 C(13) 0.00386 4.33739 1.54769 1.44680 8 H(1) -0.00024 -1.09326 -0.39010 -0.36467 9 H(1) -0.00015 -0.66712 -0.23805 -0.22253 10 C(13) -0.01015 -11.40660 -4.07016 -3.80483 11 H(1) -0.00032 -1.43478 -0.51197 -0.47859 12 C(13) 0.00366 4.11042 1.46670 1.37109 13 H(1) -0.00002 -0.06964 -0.02485 -0.02323 14 H(1) -0.00047 -2.09136 -0.74625 -0.69760 15 H(1) -0.00028 -1.24877 -0.44559 -0.41655 16 O(17) -0.00003 0.01955 0.00698 0.00652 17 O(17) -0.00006 0.03559 0.01270 0.01187 18 H(1) 0.00000 0.00321 0.00115 0.00107 19 O(17) 0.04052 -24.56326 -8.76478 -8.19342 20 O(17) 0.03989 -24.18208 -8.62877 -8.06627 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001514 -0.000630 -0.000885 2 Atom 0.002421 -0.000960 -0.001460 3 Atom 0.001718 -0.000706 -0.001013 4 Atom 0.001276 -0.000626 -0.000650 5 Atom 0.004251 -0.002148 -0.002103 6 Atom 0.002683 -0.001618 -0.001064 7 Atom 0.007552 0.004080 -0.011633 8 Atom 0.007569 -0.003481 -0.004088 9 Atom 0.011511 -0.005899 -0.005612 10 Atom 0.012087 -0.004403 -0.007684 11 Atom 0.007726 -0.000023 -0.007703 12 Atom -0.007827 -0.004982 0.012809 13 Atom -0.001826 -0.002341 0.004167 14 Atom 0.001593 -0.000289 -0.001304 15 Atom -0.004492 0.007166 -0.002674 16 Atom 0.002686 -0.001305 -0.001381 17 Atom 0.000870 -0.000374 -0.000496 18 Atom 0.001010 -0.000366 -0.000644 19 Atom -0.328289 0.760962 -0.432673 20 Atom -0.657224 1.399853 -0.742630 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001091 0.000819 0.000440 2 Atom 0.001292 0.000404 0.000136 3 Atom 0.000990 -0.000225 -0.000110 4 Atom 0.000252 0.000328 0.000029 5 Atom 0.000004 0.000615 0.000094 6 Atom -0.000650 0.001787 -0.000295 7 Atom 0.012322 0.006668 0.009908 8 Atom 0.004862 -0.003869 -0.001818 9 Atom 0.005552 0.005361 0.003389 10 Atom -0.009076 0.004099 -0.001636 11 Atom -0.010683 -0.004651 0.002192 12 Atom -0.007035 0.003993 -0.012886 13 Atom -0.005504 0.007138 -0.005679 14 Atom -0.004117 0.002454 -0.002340 15 Atom -0.003395 0.001700 -0.006219 16 Atom -0.001325 -0.000363 0.000740 17 Atom -0.000354 0.000017 -0.000026 18 Atom -0.000716 0.000084 -0.000028 19 Atom 0.848847 -0.417086 -0.837311 20 Atom 1.569791 -0.780447 -1.494630 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.648 -0.231 -0.216 0.0016 -0.6026 0.7981 1 H(1) Bbb -0.0010 -0.550 -0.196 -0.183 -0.4725 0.7029 0.5317 Bcc 0.0022 1.198 0.428 0.400 0.8813 0.3779 0.2836 Baa -0.0015 -0.202 -0.072 -0.067 -0.0937 -0.0266 0.9952 2 C(13) Bbb -0.0014 -0.187 -0.067 -0.063 -0.3200 0.9474 -0.0048 Bcc 0.0029 0.389 0.139 0.130 0.9428 0.3189 0.0973 Baa -0.0011 -0.574 -0.205 -0.192 -0.2430 0.8083 0.5363 3 H(1) Bbb -0.0010 -0.541 -0.193 -0.181 0.2445 -0.4840 0.8402 Bcc 0.0021 1.116 0.398 0.372 0.9387 0.3353 -0.0800 Baa -0.0007 -0.378 -0.135 -0.126 -0.1878 0.2401 0.9524 4 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.0816 0.9625 -0.2587 Bcc 0.0014 0.727 0.259 0.243 0.9788 0.1263 0.1612 Baa -0.0022 -0.302 -0.108 -0.101 -0.0688 -0.6796 0.7303 5 C(13) Bbb -0.0021 -0.277 -0.099 -0.092 -0.0663 0.7336 0.6764 Bcc 0.0043 0.578 0.206 0.193 0.9954 0.0019 0.0955 Baa -0.0018 -0.957 -0.341 -0.319 -0.2934 0.3850 0.8751 6 H(1) Bbb -0.0017 -0.909 -0.325 -0.303 0.2628 0.9125 -0.3133 Bcc 0.0035 1.866 0.666 0.622 0.9192 -0.1381 0.3689 Baa -0.0164 -2.207 -0.787 -0.736 -0.0394 -0.4151 0.9089 7 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.7224 -0.6403 -0.2611 Bcc 0.0222 2.983 1.064 0.995 0.6904 0.6463 0.3251 Baa -0.0056 -3.010 -1.074 -1.004 -0.0678 0.7275 0.6828 8 H(1) Bbb -0.0050 -2.666 -0.951 -0.889 0.4376 -0.5933 0.6756 Bcc 0.0106 5.676 2.025 1.893 0.8966 0.3446 -0.2781 Baa -0.0092 -4.885 -1.743 -1.629 -0.0250 0.7411 -0.6709 9 H(1) Bbb -0.0058 -3.092 -1.103 -1.031 -0.4063 0.6057 0.6842 Bcc 0.0150 7.977 2.846 2.661 0.9134 0.2897 0.2859 Baa -0.0086 -1.155 -0.412 -0.385 -0.3838 -0.5354 0.7524 10 C(13) Bbb -0.0083 -1.112 -0.397 -0.371 0.2044 0.7453 0.6346 Bcc 0.0169 2.267 0.809 0.756 0.9005 -0.3973 0.1766 Baa -0.0092 -4.912 -1.753 -1.638 0.4075 0.2655 0.8737 11 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.4303 0.7881 -0.4402 Bcc 0.0163 8.690 3.101 2.899 0.8055 -0.5554 -0.2069 Baa -0.0150 -2.015 -0.719 -0.672 0.5947 0.7586 0.2660 12 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.7696 -0.4415 -0.4613 Bcc 0.0212 2.845 1.015 0.949 0.2326 -0.4791 0.8464 Baa -0.0077 -4.131 -1.474 -1.378 0.7761 0.6054 -0.1764 13 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 -0.3564 0.6519 0.6694 Bcc 0.0129 6.886 2.457 2.297 0.5203 -0.4566 0.7217 Baa -0.0037 -1.953 -0.697 -0.651 0.5074 0.8147 0.2808 14 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 -0.4915 0.0059 0.8709 Bcc 0.0064 3.396 1.212 1.133 0.7078 -0.5798 0.4034 Baa -0.0057 -3.037 -1.084 -1.013 -0.1705 0.3922 0.9039 15 H(1) Bbb -0.0054 -2.885 -1.030 -0.962 0.9565 0.2861 0.0562 Bcc 0.0111 5.923 2.113 1.976 -0.2366 0.8742 -0.4239 Baa -0.0022 0.159 0.057 0.053 0.1608 0.7634 -0.6256 16 O(17) Bbb -0.0010 0.070 0.025 0.023 0.2838 0.5713 0.7701 Bcc 0.0032 -0.228 -0.081 -0.076 0.9453 -0.3014 -0.1248 Baa -0.0005 0.037 0.013 0.012 0.1054 0.4518 0.8859 17 O(17) Bbb -0.0005 0.033 0.012 0.011 0.2339 0.8546 -0.4637 Bcc 0.0010 -0.070 -0.025 -0.023 0.9665 -0.2561 0.0156 Baa -0.0007 -0.359 -0.128 -0.120 0.3887 0.8824 -0.2650 18 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 0.0640 0.2611 0.9632 Bcc 0.0013 0.703 0.251 0.235 0.9191 -0.3913 0.0450 Baa -0.8672 62.750 22.391 20.931 -0.1691 0.5190 0.8379 19 O(17) Bbb -0.7783 56.314 20.094 18.784 0.8858 -0.2926 0.3601 Bcc 1.6455 -119.064 -42.485 -39.715 0.4321 0.8031 -0.4103 Baa -1.5250 110.351 39.376 36.809 -0.5242 0.5934 0.6107 20 O(17) Bbb -1.4812 107.182 38.245 35.752 0.7341 -0.0486 0.6773 Bcc 3.0063 -217.532 -77.621 -72.561 0.4316 0.8034 -0.4102 --------------------------------------------------------------------------------- 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 --- -9.9919 -5.4115 -0.0010 0.0004 0.0010 5.4017 Low frequencies --- 42.7177 93.1174 106.5442 Diagonal vibrational polarizability: 21.2667884 24.4916368 84.2439082 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 -- 42.7157 93.1170 106.5396 Red. masses -- 4.2870 4.6881 3.5725 Frc consts -- 0.0046 0.0240 0.0239 IR Inten -- 2.1038 2.6339 3.4300 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.14 0.23 0.26 0.10 -0.08 -0.01 -0.15 0.30 2 6 -0.01 -0.04 0.13 0.14 0.03 -0.08 -0.01 0.00 0.16 3 1 -0.08 0.07 0.19 0.09 -0.02 -0.11 0.00 0.19 0.26 4 1 0.01 -0.05 0.05 0.15 -0.03 -0.16 -0.01 -0.06 0.12 5 6 0.02 -0.06 0.03 0.05 0.09 0.05 0.00 0.01 -0.08 6 1 0.08 -0.16 -0.02 0.13 0.11 0.06 -0.08 -0.11 -0.14 7 6 0.00 -0.06 0.10 0.01 0.14 0.20 0.03 0.02 -0.16 8 1 -0.03 -0.06 0.10 -0.07 0.27 0.27 0.07 -0.09 -0.22 9 1 0.04 -0.05 0.11 0.02 0.02 0.32 0.03 0.12 -0.25 10 6 -0.01 -0.05 0.14 0.09 0.09 0.06 0.01 0.02 -0.01 11 1 0.06 -0.14 0.24 0.24 0.15 0.07 -0.04 -0.07 0.03 12 6 -0.15 0.09 0.21 0.03 0.03 0.01 0.06 0.15 0.08 13 1 -0.25 0.19 0.10 -0.15 -0.03 -0.01 0.24 0.25 0.07 14 1 -0.18 0.12 0.38 0.06 0.14 0.11 0.03 0.05 0.00 15 1 -0.13 0.07 0.21 0.15 -0.06 -0.11 -0.05 0.23 0.24 16 8 0.02 0.05 -0.09 -0.12 0.04 0.02 0.10 0.13 -0.14 17 8 0.06 0.07 -0.21 -0.16 -0.14 -0.06 -0.08 -0.14 0.09 18 1 0.12 0.03 -0.30 -0.28 -0.11 -0.03 -0.26 -0.17 -0.21 19 8 0.05 -0.08 -0.04 0.12 0.00 -0.09 -0.01 -0.02 0.00 20 8 0.00 0.06 -0.21 -0.13 -0.22 -0.07 -0.07 -0.12 0.05 4 5 6 A A A Frequencies -- 119.5196 173.4601 206.1753 Red. masses -- 5.8558 3.1483 1.1010 Frc consts -- 0.0493 0.0558 0.0276 IR Inten -- 2.0258 6.1908 89.7259 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.12 -0.03 0.00 -0.02 -0.08 0.09 -0.18 2 6 -0.07 0.09 0.02 0.06 -0.10 0.12 0.02 -0.02 -0.01 3 1 -0.17 0.18 0.06 0.32 -0.18 0.09 0.19 -0.16 -0.08 4 1 -0.03 0.09 -0.10 -0.04 -0.19 0.36 -0.03 -0.01 0.18 5 6 -0.03 0.07 -0.01 -0.07 0.01 0.05 -0.01 -0.01 0.01 6 1 0.03 0.02 -0.04 -0.20 0.03 0.07 -0.01 0.00 0.00 7 6 -0.06 0.02 0.06 -0.01 0.08 -0.09 0.00 0.01 0.00 8 1 -0.14 0.08 0.09 0.09 0.00 -0.12 0.00 0.02 0.01 9 1 -0.08 -0.06 0.12 -0.06 0.13 -0.17 0.00 0.00 0.01 10 6 0.05 -0.06 0.02 0.03 0.04 -0.04 0.00 0.01 0.00 11 1 0.09 0.01 -0.02 0.04 0.03 -0.03 0.00 0.02 0.00 12 6 0.15 -0.15 -0.02 0.19 0.08 0.01 0.02 0.00 0.00 13 1 -0.01 -0.24 -0.02 0.41 0.12 0.06 -0.01 0.00 0.00 14 1 0.23 0.02 0.01 0.19 -0.02 -0.16 0.04 0.04 0.01 15 1 0.31 -0.29 -0.09 0.08 0.15 0.17 0.05 -0.02 0.00 16 8 -0.04 0.13 -0.07 -0.15 -0.07 0.09 -0.01 0.00 0.01 17 8 -0.19 -0.14 0.06 -0.04 0.07 -0.13 0.00 0.03 0.05 18 1 -0.37 -0.15 -0.15 0.03 0.14 0.26 0.20 -0.22 -0.87 19 8 -0.02 -0.20 0.09 -0.03 -0.10 0.02 -0.01 -0.01 0.01 20 8 0.23 0.25 -0.13 0.02 0.01 -0.05 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 230.8075 234.4840 262.1207 Red. masses -- 1.1245 1.2601 3.3437 Frc consts -- 0.0353 0.0408 0.1354 IR Inten -- 11.1897 0.9623 3.8248 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.22 -0.33 -0.19 0.13 -0.17 0.12 0.03 -0.12 2 6 0.00 0.01 0.02 -0.05 0.05 -0.02 0.13 -0.07 -0.03 3 1 0.39 -0.26 -0.11 0.04 -0.09 -0.09 0.28 -0.16 -0.07 4 1 -0.12 0.09 0.50 -0.08 0.14 0.14 0.07 -0.16 0.09 5 6 0.01 0.01 -0.01 0.00 0.00 0.02 0.05 -0.02 -0.06 6 1 0.00 -0.01 -0.02 0.03 0.00 0.02 0.08 -0.08 -0.08 7 6 0.00 -0.01 -0.01 0.00 -0.03 0.04 -0.02 0.04 0.09 8 1 -0.01 -0.01 -0.01 -0.02 0.00 0.05 -0.13 0.17 0.16 9 1 0.01 -0.01 0.00 -0.02 -0.06 0.06 0.08 -0.04 0.24 10 6 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.06 0.06 0.05 11 1 0.00 -0.02 0.01 0.02 -0.03 0.02 -0.06 0.12 0.00 12 6 -0.04 0.00 0.00 -0.02 -0.02 0.02 0.05 -0.07 -0.01 13 1 -0.25 -0.02 -0.06 0.47 0.05 0.15 0.35 -0.13 0.15 14 1 0.00 0.15 0.16 -0.16 -0.44 -0.27 0.01 -0.28 -0.30 15 1 0.11 -0.13 -0.08 -0.39 0.32 0.16 -0.13 0.10 0.05 16 8 0.03 0.03 -0.03 -0.01 0.02 0.00 0.12 0.04 -0.09 17 8 -0.01 -0.03 -0.03 -0.02 -0.03 -0.02 0.06 0.02 0.08 18 1 -0.11 0.05 0.26 -0.05 -0.03 -0.04 -0.03 0.10 0.32 19 8 0.00 0.00 0.01 0.06 0.03 -0.03 -0.13 -0.07 0.06 20 8 0.01 -0.01 0.02 0.04 -0.01 -0.01 -0.19 0.07 -0.11 10 11 12 A A A Frequencies -- 302.4882 336.4248 380.0391 Red. masses -- 3.4584 3.0988 3.5038 Frc consts -- 0.1864 0.2066 0.2982 IR Inten -- 1.3527 1.1874 4.3508 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.05 -0.02 0.22 0.16 0.04 -0.06 0.01 0.00 2 6 -0.19 0.12 0.02 0.13 0.12 0.03 -0.02 0.03 0.00 3 1 -0.30 0.10 0.00 0.13 0.10 0.02 -0.08 0.03 0.00 4 1 -0.12 0.40 0.06 0.12 0.05 -0.01 0.00 0.11 -0.02 5 6 0.05 -0.05 0.06 0.07 0.13 0.09 0.03 -0.01 0.02 6 1 0.10 -0.01 0.08 0.00 0.20 0.13 0.05 0.00 0.03 7 6 0.05 -0.03 0.04 0.06 0.00 -0.12 -0.02 0.08 0.09 8 1 0.11 0.01 0.06 0.20 -0.28 -0.27 -0.05 0.38 0.26 9 1 0.07 -0.03 0.05 -0.02 0.22 -0.38 0.01 -0.15 0.33 10 6 -0.02 0.05 0.00 -0.02 -0.02 0.02 0.01 0.07 -0.15 11 1 -0.08 0.07 -0.04 -0.07 -0.04 0.01 0.09 0.11 -0.14 12 6 0.17 0.03 0.00 -0.12 -0.10 -0.04 -0.09 0.19 -0.11 13 1 0.14 -0.01 0.02 -0.10 -0.15 0.01 -0.06 0.37 -0.23 14 1 0.29 0.23 -0.08 -0.20 -0.25 -0.04 -0.20 0.08 0.04 15 1 0.31 -0.12 0.09 -0.22 0.02 -0.17 -0.23 0.31 -0.04 16 8 0.05 -0.08 0.07 0.01 0.06 0.13 0.05 -0.03 0.03 17 8 0.09 -0.15 -0.10 0.03 -0.10 -0.11 0.08 -0.07 -0.03 18 1 0.07 -0.15 -0.11 -0.02 -0.11 -0.21 0.06 -0.07 -0.04 19 8 -0.04 0.07 0.00 -0.08 -0.07 0.06 -0.14 -0.20 0.03 20 8 -0.16 0.05 -0.07 -0.06 0.02 -0.01 0.11 -0.04 0.06 13 14 15 A A A Frequencies -- 438.1442 494.5363 547.2408 Red. masses -- 2.8964 2.4279 4.1884 Frc consts -- 0.3276 0.3498 0.7390 IR Inten -- 4.1481 0.4331 13.9517 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.16 0.10 -0.02 -0.07 0.20 -0.17 -0.04 0.01 2 6 -0.08 0.04 0.04 0.11 0.13 0.08 0.06 0.08 0.02 3 1 -0.05 0.22 0.14 0.32 0.41 0.23 -0.03 0.13 0.04 4 1 -0.08 0.18 0.16 0.04 0.03 0.24 0.11 0.34 0.08 5 6 0.01 -0.01 -0.14 0.05 0.11 -0.16 0.19 -0.08 0.02 6 1 -0.06 0.00 -0.13 0.06 0.21 -0.10 0.38 -0.13 0.00 7 6 0.05 0.16 -0.05 -0.08 -0.04 0.01 0.22 -0.17 0.04 8 1 0.00 0.05 -0.11 -0.36 0.18 0.11 0.34 -0.14 0.06 9 1 0.20 0.26 -0.06 -0.07 -0.26 0.23 0.14 -0.17 -0.01 10 6 0.09 0.14 0.12 -0.06 -0.09 -0.03 0.09 -0.07 -0.09 11 1 0.17 0.16 0.13 -0.09 -0.11 -0.03 -0.10 -0.07 -0.17 12 6 -0.07 -0.06 -0.02 0.00 -0.03 0.04 0.00 0.05 -0.07 13 1 -0.15 -0.24 0.09 0.08 0.05 0.02 -0.01 0.25 -0.22 14 1 -0.18 -0.25 0.00 0.06 0.04 -0.01 -0.07 0.01 0.11 15 1 -0.14 0.08 -0.35 0.02 -0.07 0.20 -0.09 0.12 0.01 16 8 -0.04 -0.16 -0.05 -0.04 -0.12 0.01 -0.13 -0.03 -0.06 17 8 0.01 0.01 0.03 0.02 -0.02 0.00 -0.18 0.14 0.06 18 1 0.13 -0.02 0.00 0.11 -0.05 -0.04 -0.05 0.11 0.07 19 8 0.07 -0.06 0.09 -0.02 0.04 -0.05 -0.04 -0.02 0.08 20 8 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.10 0.04 -0.01 16 17 18 A A A Frequencies -- 645.4412 816.4122 845.8531 Red. masses -- 2.9684 3.3680 2.3272 Frc consts -- 0.7286 1.3226 0.9810 IR Inten -- 0.5757 4.0452 4.8410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 -0.02 -0.12 -0.07 -0.04 -0.14 -0.24 0.05 2 6 0.04 0.04 0.01 -0.02 -0.05 0.00 -0.05 -0.08 -0.04 3 1 -0.04 0.04 0.00 -0.17 -0.10 -0.03 0.05 0.07 0.04 4 1 0.08 0.23 0.03 0.04 0.14 -0.05 -0.09 -0.13 0.06 5 6 0.10 -0.06 0.03 0.04 -0.02 0.00 0.06 -0.01 -0.10 6 1 0.22 -0.10 0.02 -0.16 -0.02 -0.01 -0.11 0.18 0.00 7 6 0.06 0.03 0.05 0.10 0.15 -0.08 0.12 -0.07 -0.09 8 1 0.27 -0.20 -0.07 0.03 0.42 0.07 -0.17 0.33 0.12 9 1 0.19 0.33 -0.15 0.11 -0.09 0.16 0.36 -0.34 0.32 10 6 -0.19 0.11 0.06 0.17 -0.06 -0.06 -0.08 0.06 0.02 11 1 -0.01 0.05 0.18 0.12 -0.04 -0.09 -0.17 -0.12 0.11 12 6 -0.02 -0.02 0.05 0.04 -0.15 0.18 -0.03 0.03 0.00 13 1 0.10 -0.27 0.28 -0.10 -0.01 0.03 -0.01 -0.20 0.19 14 1 0.17 0.14 -0.33 -0.14 -0.32 0.53 0.05 0.06 -0.24 15 1 0.15 -0.20 0.09 -0.10 -0.01 0.11 0.07 -0.04 -0.12 16 8 -0.02 -0.02 -0.04 0.00 0.02 0.03 0.02 0.10 0.15 17 8 -0.04 0.03 0.02 -0.02 0.01 -0.01 -0.06 0.02 -0.03 18 1 0.01 0.03 0.03 -0.03 0.01 -0.01 -0.11 0.03 -0.05 19 8 -0.12 -0.04 -0.17 -0.19 0.05 -0.13 0.03 -0.03 0.02 20 8 0.13 -0.06 0.03 -0.01 0.02 0.04 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 897.9123 927.3370 964.0739 Red. masses -- 1.8835 1.7553 1.7659 Frc consts -- 0.8947 0.8894 0.9670 IR Inten -- 7.8911 3.4329 4.6746 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.28 -0.13 -0.24 -0.28 0.03 -0.39 -0.30 -0.06 2 6 0.08 0.06 0.07 -0.01 -0.08 -0.04 0.10 -0.08 -0.01 3 1 -0.27 -0.24 -0.10 -0.01 0.11 0.05 -0.25 0.03 0.03 4 1 0.23 0.39 -0.16 -0.01 0.06 0.09 0.23 0.53 0.06 5 6 0.00 -0.07 0.06 0.05 0.01 -0.03 0.09 -0.05 -0.01 6 1 -0.25 -0.22 -0.02 0.10 0.09 0.01 0.01 -0.04 0.00 7 6 0.00 0.07 -0.11 0.00 0.11 0.04 -0.15 0.01 -0.02 8 1 -0.10 0.40 0.06 0.10 -0.05 -0.05 -0.30 -0.13 -0.11 9 1 -0.03 -0.21 0.14 0.03 0.28 -0.10 -0.28 0.01 -0.10 10 6 -0.10 0.00 -0.06 -0.09 -0.02 -0.08 0.04 -0.03 0.05 11 1 -0.23 -0.09 -0.04 -0.05 0.21 -0.24 0.09 -0.07 0.10 12 6 -0.03 -0.03 0.04 -0.05 -0.10 0.00 0.02 0.05 -0.04 13 1 0.00 -0.06 0.08 0.13 0.30 -0.23 -0.03 -0.04 0.01 14 1 0.03 0.04 -0.05 0.05 0.14 0.13 -0.01 -0.03 -0.06 15 1 0.02 -0.10 0.10 -0.08 -0.17 0.55 0.02 0.09 -0.21 16 8 -0.01 -0.03 -0.04 0.00 0.03 0.04 0.02 0.04 0.05 17 8 -0.01 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 18 1 0.04 0.00 0.02 -0.04 0.01 -0.01 -0.05 0.01 -0.01 19 8 0.09 -0.01 0.06 0.07 -0.01 0.05 -0.01 0.01 -0.01 20 8 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 1014.0426 1045.3374 1052.8475 Red. masses -- 3.9087 1.7228 2.2660 Frc consts -- 2.3681 1.1092 1.4799 IR Inten -- 6.4302 1.9490 14.5713 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.29 -0.03 0.08 0.20 -0.09 0.03 -0.01 0.03 2 6 0.01 0.08 0.04 0.02 0.01 0.06 0.04 0.06 -0.03 3 1 0.05 -0.08 -0.05 -0.17 -0.22 -0.07 0.15 0.17 0.04 4 1 0.03 -0.03 -0.10 0.10 0.13 -0.13 0.02 0.04 0.04 5 6 -0.04 -0.09 -0.06 -0.01 -0.02 -0.09 -0.01 -0.12 -0.03 6 1 -0.19 -0.09 -0.06 -0.36 -0.08 -0.12 0.03 -0.10 -0.01 7 6 -0.06 -0.03 0.02 0.05 -0.03 0.01 -0.07 -0.10 -0.02 8 1 -0.24 -0.20 -0.08 -0.31 -0.18 -0.09 0.02 -0.08 0.00 9 1 0.27 0.17 0.02 0.43 0.11 0.11 0.15 0.00 0.02 10 6 -0.01 0.05 0.04 0.04 -0.03 0.10 -0.10 0.14 -0.03 11 1 0.19 0.33 -0.09 0.19 0.13 0.04 -0.12 0.32 -0.18 12 6 0.03 -0.05 -0.03 -0.02 -0.01 -0.09 0.13 -0.04 0.06 13 1 0.02 0.24 -0.24 0.14 0.23 -0.21 -0.22 0.06 -0.14 14 1 -0.03 -0.01 0.24 0.07 0.17 -0.06 -0.18 -0.34 0.54 15 1 -0.09 0.04 0.17 -0.02 -0.07 0.23 -0.14 0.26 -0.20 16 8 0.27 -0.10 0.11 -0.10 0.05 0.02 -0.08 0.07 0.03 17 8 -0.24 0.08 -0.09 0.08 -0.03 0.02 0.07 -0.02 0.02 18 1 0.09 0.02 -0.07 -0.06 0.00 0.01 -0.09 0.01 0.01 19 8 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.02 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 25 26 27 A A A Frequencies -- 1133.9211 1158.6340 1165.2445 Red. masses -- 2.2830 1.9750 2.3738 Frc consts -- 1.7295 1.5621 1.8991 IR Inten -- 10.2913 27.2098 15.6649 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 -0.09 0.27 0.26 0.01 -0.17 -0.08 -0.07 2 6 -0.06 -0.10 0.09 -0.09 0.02 0.07 0.04 -0.06 0.02 3 1 -0.33 -0.45 -0.10 0.05 -0.29 -0.09 -0.23 -0.10 -0.01 4 1 0.01 -0.06 -0.15 -0.10 -0.30 -0.17 0.10 0.17 0.00 5 6 0.11 0.21 -0.01 0.17 -0.06 -0.08 -0.02 0.13 0.02 6 1 0.16 0.16 -0.04 0.55 -0.21 -0.15 -0.15 0.19 0.05 7 6 0.04 -0.01 0.02 -0.10 0.02 -0.04 0.01 -0.17 -0.01 8 1 -0.18 -0.04 -0.02 -0.14 -0.02 -0.07 -0.17 -0.16 -0.01 9 1 -0.01 0.02 -0.03 -0.20 0.00 -0.09 -0.19 -0.27 -0.04 10 6 -0.12 -0.01 0.05 0.06 0.04 -0.06 0.09 0.20 -0.08 11 1 -0.34 -0.02 -0.02 0.16 0.08 -0.06 0.22 0.49 -0.24 12 6 0.10 0.00 -0.03 -0.05 0.00 0.04 -0.07 -0.04 0.08 13 1 -0.15 0.10 -0.20 0.05 -0.10 0.15 0.09 -0.12 0.20 14 1 -0.09 -0.18 0.27 0.03 0.05 -0.10 0.04 0.10 -0.04 15 1 -0.11 0.24 -0.22 0.04 -0.10 0.07 0.03 -0.17 0.25 16 8 0.01 -0.05 -0.03 -0.05 0.02 0.06 0.01 -0.03 -0.04 17 8 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.08 -0.01 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 19 8 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 20 8 0.03 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1194.2752 1233.1570 1288.6111 Red. masses -- 2.3115 4.1618 1.4320 Frc consts -- 1.9425 3.7288 1.4010 IR Inten -- 10.5555 12.6328 2.1116 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.12 0.11 -0.04 -0.04 0.00 0.04 -0.06 0.07 2 6 -0.03 0.02 -0.05 0.00 -0.02 0.00 -0.02 0.00 -0.02 3 1 0.17 0.14 0.03 -0.06 -0.04 0.00 0.04 0.03 0.00 4 1 -0.12 -0.17 0.11 0.00 0.01 0.02 -0.06 -0.06 0.08 5 6 0.06 -0.03 0.18 0.01 0.05 0.05 0.05 0.00 0.10 6 1 0.30 0.07 0.23 0.08 0.12 0.08 -0.07 0.15 0.18 7 6 -0.03 0.00 -0.16 -0.01 -0.04 -0.04 -0.03 0.02 -0.01 8 1 -0.36 0.25 -0.03 -0.04 0.07 0.02 -0.48 -0.15 -0.12 9 1 -0.04 -0.28 0.10 0.24 0.02 0.06 0.55 0.26 0.11 10 6 0.02 0.06 0.16 -0.11 0.00 -0.06 -0.01 -0.08 -0.08 11 1 0.04 0.10 0.15 0.72 -0.08 0.32 0.11 0.18 -0.24 12 6 -0.01 -0.07 -0.09 0.04 -0.01 0.00 0.00 0.06 0.05 13 1 0.12 0.28 -0.29 -0.09 0.02 -0.07 -0.08 -0.14 0.16 14 1 0.05 0.16 0.10 -0.03 -0.09 0.09 -0.04 -0.12 -0.12 15 1 -0.11 -0.02 0.25 -0.05 0.08 -0.03 0.10 -0.01 -0.15 16 8 -0.01 -0.01 -0.06 0.00 -0.01 -0.03 0.00 -0.01 -0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 0.06 0.00 0.03 0.05 -0.01 0.01 0.09 -0.01 0.03 19 8 -0.03 0.01 -0.01 0.16 -0.17 -0.18 0.00 0.02 0.03 20 8 0.02 -0.02 -0.01 -0.16 0.19 0.21 0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 1321.2367 1380.5254 1382.8718 Red. masses -- 1.3811 1.2631 1.2838 Frc consts -- 1.4205 1.4183 1.4465 IR Inten -- 0.1419 4.8909 5.3853 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 -0.09 0.10 0.07 0.03 -0.09 -0.14 0.08 2 6 0.03 -0.04 0.03 -0.03 0.00 0.03 0.00 0.03 -0.03 3 1 -0.13 -0.03 0.03 0.10 -0.09 -0.01 0.01 -0.05 -0.06 4 1 0.09 0.14 -0.03 0.02 0.05 -0.10 -0.07 -0.17 0.02 5 6 -0.08 0.04 -0.02 0.08 -0.06 -0.03 0.07 0.04 0.01 6 1 0.55 0.07 0.01 -0.35 0.65 0.33 -0.35 -0.36 -0.21 7 6 -0.09 -0.04 -0.06 -0.05 -0.01 0.01 0.00 -0.02 -0.01 8 1 0.43 0.24 0.11 0.25 0.03 0.04 0.20 0.11 0.06 9 1 0.45 0.09 0.14 -0.07 -0.01 0.00 -0.15 -0.08 -0.04 10 6 0.00 -0.03 0.01 -0.02 0.01 -0.02 -0.07 -0.04 0.01 11 1 0.30 0.06 0.05 0.26 -0.15 0.22 0.58 0.17 0.11 12 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.02 0.02 -0.01 13 1 0.01 0.04 -0.02 -0.01 -0.02 -0.01 -0.08 -0.01 -0.03 14 1 0.03 0.04 -0.06 -0.01 0.00 0.06 -0.03 -0.09 -0.02 15 1 -0.01 0.02 -0.05 -0.04 0.02 0.06 0.02 0.01 0.02 16 8 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 18 1 0.00 0.00 0.00 -0.23 0.05 -0.06 0.34 -0.08 0.09 19 8 -0.02 0.04 0.04 -0.01 0.03 0.03 -0.02 0.04 0.04 20 8 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 1390.7421 1403.9836 1415.1036 Red. masses -- 1.2790 1.2520 1.2650 Frc consts -- 1.4575 1.4541 1.4925 IR Inten -- 1.3331 55.3380 6.3920 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.04 -0.01 0.03 0.01 0.00 0.38 0.33 -0.16 2 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.07 -0.11 0.00 3 1 0.06 0.00 0.01 0.06 -0.01 0.00 0.24 0.36 0.24 4 1 0.01 0.03 -0.05 0.02 0.04 -0.05 0.09 0.46 -0.01 5 6 0.01 -0.02 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.01 6 1 -0.06 0.14 0.07 -0.16 0.16 0.07 0.09 0.02 -0.01 7 6 0.02 0.02 -0.02 -0.07 -0.02 0.01 0.04 0.01 0.00 8 1 0.17 0.10 0.03 0.20 0.02 0.04 -0.07 -0.03 -0.03 9 1 -0.22 -0.14 -0.02 0.11 0.07 0.03 -0.13 -0.09 -0.01 10 6 -0.02 -0.09 0.08 0.05 0.03 0.01 -0.03 -0.02 0.01 11 1 0.02 0.58 -0.41 -0.31 -0.08 -0.06 0.13 0.12 -0.03 12 6 -0.01 0.01 0.06 -0.02 -0.04 0.04 0.01 0.03 -0.04 13 1 -0.06 0.18 -0.09 0.03 0.18 -0.11 -0.02 -0.15 0.09 14 1 0.11 0.06 -0.31 0.13 0.13 -0.16 -0.10 -0.10 0.12 15 1 0.00 0.09 -0.32 -0.06 0.05 -0.17 0.04 -0.04 0.14 16 8 0.00 -0.01 0.00 -0.01 0.05 -0.01 -0.01 0.02 0.00 17 8 0.01 0.01 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 18 1 -0.22 0.05 -0.06 0.74 -0.17 0.20 0.26 -0.06 0.07 19 8 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 20 8 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.2479 1429.2128 1483.8951 Red. masses -- 1.3416 1.5543 1.0839 Frc consts -- 1.6034 1.8706 1.4062 IR Inten -- 35.5877 19.8548 0.8434 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.10 -0.03 -0.21 -0.01 -0.06 0.10 -0.17 0.23 2 6 -0.03 -0.04 -0.02 0.05 0.04 0.04 -0.02 0.01 0.00 3 1 0.07 0.16 0.09 -0.14 -0.10 -0.04 0.18 -0.22 -0.11 4 1 0.00 0.17 0.08 0.03 -0.17 -0.10 0.05 0.21 -0.01 5 6 0.01 0.03 0.02 -0.10 -0.09 -0.05 -0.02 -0.01 -0.01 6 1 -0.03 -0.20 -0.10 0.39 0.36 0.20 0.04 0.04 0.01 7 6 0.02 -0.01 0.02 0.12 0.04 0.02 0.03 -0.07 0.01 8 1 -0.22 -0.03 -0.01 -0.35 -0.10 -0.08 -0.21 0.46 0.27 9 1 0.00 0.07 -0.07 -0.28 -0.11 -0.08 -0.07 0.37 -0.44 10 6 -0.01 0.05 -0.07 -0.05 -0.01 -0.03 0.00 0.00 0.01 11 1 0.18 -0.26 0.25 0.29 -0.01 0.10 0.01 0.02 -0.01 12 6 0.00 -0.08 0.09 0.02 -0.01 0.02 -0.02 0.01 0.00 13 1 -0.10 0.36 -0.28 -0.11 0.03 -0.06 0.18 0.06 0.03 14 1 0.23 0.14 -0.34 0.05 0.01 -0.08 -0.06 -0.04 0.10 15 1 -0.14 0.14 -0.31 -0.07 0.09 -0.05 0.11 -0.10 -0.10 16 8 0.00 -0.02 0.01 0.00 0.04 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.21 0.05 -0.05 0.36 -0.08 0.10 0.02 -0.01 0.01 19 8 -0.02 0.02 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.4860 1495.7438 1508.0495 Red. masses -- 1.0566 1.0486 1.0567 Frc consts -- 1.3866 1.3823 1.4159 IR Inten -- 4.3708 7.6878 9.1822 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.30 0.43 -0.01 0.07 -0.08 0.13 -0.03 0.09 2 6 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 3 1 0.18 -0.38 -0.21 -0.09 0.10 0.05 -0.10 -0.07 -0.04 4 1 0.03 0.35 0.13 -0.03 -0.08 0.05 -0.04 0.05 0.17 5 6 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 6 1 0.10 -0.02 -0.03 -0.05 -0.03 -0.01 0.04 0.04 0.01 7 6 0.01 0.03 0.00 0.01 0.00 0.00 0.01 0.03 0.00 8 1 0.07 -0.22 -0.13 -0.03 0.02 0.01 0.07 -0.21 -0.12 9 1 0.01 -0.18 0.19 0.00 0.03 -0.03 -0.03 -0.19 0.18 10 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 -0.03 0.01 -0.01 11 1 0.02 0.01 -0.01 0.08 0.05 -0.04 0.06 -0.03 0.06 12 6 0.01 -0.01 -0.01 -0.02 -0.03 -0.02 -0.04 0.00 0.02 13 1 -0.11 -0.14 0.05 0.40 -0.18 0.26 0.48 0.31 -0.04 14 1 0.10 0.16 0.00 0.16 0.52 0.39 -0.17 -0.17 0.19 15 1 -0.18 0.17 0.06 -0.25 0.27 -0.29 0.36 -0.30 -0.36 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 0.03 -0.01 0.01 0.00 0.00 0.00 0.03 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1509.9785 3031.3072 3058.1380 Red. masses -- 1.0531 1.0836 1.0371 Frc consts -- 1.4146 5.8666 5.7147 IR Inten -- 6.5516 24.6280 9.7351 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.11 0.05 0.02 -0.03 -0.03 0.22 -0.38 -0.41 2 6 0.03 0.00 -0.04 0.00 0.00 0.01 0.02 0.05 0.00 3 1 -0.57 0.03 -0.02 0.00 0.03 -0.07 -0.01 -0.29 0.57 4 1 -0.18 -0.05 0.64 -0.03 0.01 -0.01 -0.41 0.12 -0.12 5 6 0.01 -0.02 -0.03 0.00 0.04 -0.07 0.00 0.00 0.00 6 1 0.00 0.10 0.03 -0.02 -0.45 0.87 0.00 0.01 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 8 1 0.02 0.11 0.07 0.01 0.06 -0.11 0.01 0.06 -0.12 9 1 -0.05 0.07 -0.10 0.00 -0.01 0.00 -0.04 0.07 0.08 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 -0.05 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 14 1 0.01 -0.02 -0.07 -0.05 0.03 -0.01 -0.01 0.01 0.00 15 1 -0.04 0.03 0.11 0.02 0.01 0.01 0.01 0.01 0.00 16 8 0.00 0.01 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 0.04 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3065.0313 3067.1430 3112.0913 Red. masses -- 1.0353 1.0599 1.0940 Frc consts -- 5.7302 5.8744 6.2426 IR Inten -- 11.9902 15.8085 1.5919 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.01 0.04 -0.07 -0.08 -0.03 0.04 0.05 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.01 0.00 -0.05 0.09 0.00 -0.04 0.07 4 1 -0.01 0.00 0.00 -0.09 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.03 0.05 0.00 -0.04 0.08 0.00 0.02 -0.04 7 6 0.00 0.00 0.00 -0.02 0.06 -0.02 -0.02 0.01 0.06 8 1 0.00 0.01 -0.01 -0.04 -0.36 0.69 0.01 0.20 -0.36 9 1 0.00 0.00 0.00 0.24 -0.36 -0.41 0.22 -0.34 -0.36 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 11 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.21 0.40 0.52 12 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.16 0.34 0.44 0.00 0.00 0.00 0.04 -0.08 -0.10 14 1 0.50 -0.25 0.13 -0.01 0.00 0.00 0.06 -0.03 0.02 15 1 -0.40 -0.40 -0.09 0.00 0.00 0.00 -0.04 -0.04 -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 49 50 51 A A A Frequencies -- 3126.2660 3134.2345 3143.4379 Red. masses -- 1.0970 1.1021 1.1017 Frc consts -- 6.3170 6.3786 6.4140 IR Inten -- 2.9389 27.1092 15.6748 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.14 -0.15 -0.26 0.44 0.47 -0.01 0.01 0.01 2 6 -0.01 0.00 0.03 0.02 -0.01 -0.08 0.00 0.00 0.00 3 1 0.00 0.10 -0.19 -0.01 -0.30 0.55 0.00 -0.01 0.01 4 1 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 -0.05 0.09 0.00 -0.01 0.03 7 6 0.02 -0.01 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 8 1 -0.02 -0.19 0.33 0.00 -0.08 0.15 0.00 0.00 0.00 9 1 -0.21 0.33 0.35 -0.09 0.14 0.15 0.00 0.00 0.00 10 6 0.02 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.19 0.37 0.48 -0.04 0.08 0.10 0.02 -0.03 -0.04 12 6 -0.01 0.02 0.01 0.00 0.01 0.00 -0.09 0.00 -0.02 13 1 0.06 -0.13 -0.16 0.02 -0.04 -0.05 0.01 -0.06 -0.08 14 1 0.10 -0.04 0.03 0.02 -0.01 0.00 0.64 -0.34 0.17 15 1 -0.08 -0.07 -0.01 -0.04 -0.04 -0.01 0.44 0.46 0.09 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 -- 3151.7007 3154.4255 3836.6649 Red. masses -- 1.1024 1.1015 1.0685 Frc consts -- 6.4517 6.4577 9.2671 IR Inten -- 14.7687 11.8257 34.6041 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.09 -0.17 -0.20 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 0.04 -0.03 0.00 0.00 0.00 3 1 0.00 -0.01 0.03 -0.02 -0.15 0.30 0.00 0.00 0.00 4 1 0.05 -0.01 0.01 0.83 -0.22 0.23 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 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.03 0.05 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.17 0.23 0.01 -0.01 -0.02 0.00 0.00 0.00 12 6 0.01 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.21 0.43 0.58 0.01 -0.02 -0.03 0.00 0.00 0.00 14 1 -0.25 0.12 -0.08 0.03 -0.01 0.01 0.00 0.00 0.00 15 1 0.34 0.33 0.06 -0.01 -0.01 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 -0.22 -0.95 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 592.401142185.539002461.01925 X 0.99958 0.02880 -0.00094 Y -0.02881 0.99917 -0.02892 Z 0.00010 0.02894 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14621 0.03963 0.03519 Rotational constants (GHZ): 3.04649 0.82576 0.73333 Zero-point vibrational energy 435856.0 (Joules/Mol) 104.17208 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.46 133.97 153.29 171.96 249.57 (Kelvin) 296.64 332.08 337.37 377.13 435.21 484.04 546.79 630.39 711.53 787.36 928.64 1174.63 1216.99 1291.89 1334.23 1387.09 1458.98 1504.01 1514.81 1631.46 1667.01 1676.52 1718.29 1774.24 1854.02 1900.96 1986.27 1989.64 2000.97 2020.02 2036.02 2049.17 2056.32 2134.99 2147.35 2152.04 2169.74 2172.52 4361.37 4399.97 4409.89 4412.93 4477.60 4497.99 4509.46 4522.70 4534.59 4538.51 5520.10 Zero-point correction= 0.166009 (Hartree/Particle) Thermal correction to Energy= 0.177032 Thermal correction to Enthalpy= 0.177976 Thermal correction to Gibbs Free Energy= 0.128519 Sum of electronic and zero-point Energies= -497.699401 Sum of electronic and thermal Energies= -497.688378 Sum of electronic and thermal Enthalpies= -497.687434 Sum of electronic and thermal Free Energies= -497.736891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.089 38.432 104.091 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.545 Vibrational 109.312 32.471 32.554 Vibration 1 0.595 1.980 5.129 Vibration 2 0.602 1.954 3.594 Vibration 3 0.605 1.944 3.331 Vibration 4 0.609 1.933 3.108 Vibration 5 0.627 1.875 2.398 Vibration 6 0.641 1.831 2.077 Vibration 7 0.653 1.794 1.873 Vibration 8 0.654 1.788 1.844 Vibration 9 0.669 1.742 1.648 Vibration 10 0.694 1.669 1.403 Vibration 11 0.717 1.603 1.229 Vibration 12 0.750 1.513 1.039 Vibration 13 0.798 1.387 0.832 Vibration 14 0.850 1.262 0.672 Vibration 15 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.768285D-59 -59.114477 -136.116115 Total V=0 0.175427D+18 17.244096 39.705999 Vib (Bot) 0.974380D-73 -73.011272 -168.114666 Vib (Bot) 1 0.484268D+01 0.685086 1.577469 Vib (Bot) 2 0.220681D+01 0.343765 0.791549 Vib (Bot) 3 0.192379D+01 0.284158 0.654298 Vib (Bot) 4 0.171001D+01 0.233000 0.536501 Vib (Bot) 5 0.116048D+01 0.064636 0.148831 Vib (Bot) 6 0.964802D+00 -0.015562 -0.035833 Vib (Bot) 7 0.853043D+00 -0.069029 -0.158945 Vib (Bot) 8 0.838304D+00 -0.076599 -0.176375 Vib (Bot) 9 0.740226D+00 -0.130636 -0.300800 Vib (Bot) 10 0.627825D+00 -0.202161 -0.465494 Vib (Bot) 11 0.553179D+00 -0.257135 -0.592074 Vib (Bot) 12 0.475742D+00 -0.322628 -0.742879 Vib (Bot) 13 0.395135D+00 -0.403254 -0.928527 Vib (Bot) 14 0.333946D+00 -0.476324 -1.096776 Vib (Bot) 15 0.287530D+00 -0.541318 -1.246430 Vib (V=0) 0.222486D+04 3.347302 7.707448 Vib (V=0) 1 0.536843D+01 0.729847 1.680535 Vib (V=0) 2 0.276275D+01 0.441341 1.016225 Vib (V=0) 3 0.248771D+01 0.395799 0.911361 Vib (V=0) 4 0.228161D+01 0.358242 0.824883 Vib (V=0) 5 0.176361D+01 0.246402 0.567362 Vib (V=0) 6 0.158667D+01 0.200485 0.461635 Vib (V=0) 7 0.148878D+01 0.172830 0.397956 Vib (V=0) 8 0.147609D+01 0.169113 0.389397 Vib (V=0) 9 0.139327D+01 0.144036 0.331655 Vib (V=0) 10 0.130260D+01 0.114811 0.264361 Vib (V=0) 11 0.124566D+01 0.095399 0.219664 Vib (V=0) 12 0.119017D+01 0.075608 0.174094 Vib (V=0) 13 0.113728D+01 0.055869 0.128644 Vib (V=0) 14 0.110127D+01 0.041892 0.096460 Vib (V=0) 15 0.107678D+01 0.032126 0.073974 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.638986D+06 5.805491 13.367637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000493 0.000006262 0.000001377 2 6 -0.000002178 -0.000001089 -0.000005709 3 1 -0.000000534 0.000002020 -0.000004538 4 1 0.000005774 0.000001259 0.000000077 5 6 -0.000006682 -0.000015409 -0.000003821 6 1 0.000003936 0.000004279 -0.000001115 7 6 -0.000005083 0.000001794 0.000004834 8 1 0.000000285 0.000002645 -0.000004733 9 1 -0.000001479 0.000005337 0.000000900 10 6 -0.000012752 -0.000007369 -0.000007556 11 1 0.000000534 -0.000002215 -0.000000161 12 6 0.000002542 0.000003634 0.000002840 13 1 0.000001532 -0.000000381 0.000005407 14 1 0.000002814 -0.000002594 0.000002698 15 1 -0.000003230 -0.000002496 0.000003621 16 8 -0.000005045 0.000008511 -0.000000409 17 8 0.000009794 0.000006347 0.000001127 18 1 -0.000002018 -0.000010257 0.000002993 19 8 -0.000007177 0.000020184 0.000025029 20 8 0.000018475 -0.000020463 -0.000022861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025029 RMS 0.000007850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035896 RMS 0.000005025 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 --- 0.00199 0.00206 0.00271 0.00365 0.00493 Eigenvalues --- 0.00687 0.01037 0.03381 0.03696 0.03917 Eigenvalues --- 0.04094 0.04441 0.04447 0.04514 0.04564 Eigenvalues --- 0.05584 0.05755 0.06798 0.06878 0.07340 Eigenvalues --- 0.11211 0.12407 0.12453 0.13184 0.13425 Eigenvalues --- 0.14292 0.14392 0.17692 0.18260 0.18791 Eigenvalues --- 0.19066 0.19195 0.22106 0.25243 0.27146 Eigenvalues --- 0.28499 0.29956 0.30642 0.32091 0.33173 Eigenvalues --- 0.33655 0.34014 0.34140 0.34294 0.34375 Eigenvalues --- 0.34429 0.34637 0.35014 0.35040 0.35129 Eigenvalues --- 0.36280 0.43272 0.52776 0.53471 Angle between quadratic step and forces= 79.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022108 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R2 2.06015 0.00000 0.00000 0.00001 0.00001 2.06015 R3 2.05508 0.00001 0.00000 0.00002 0.00002 2.05510 R4 2.86628 0.00001 0.00000 0.00003 0.00003 2.86631 R5 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06938 R6 2.87460 0.00000 0.00000 0.00000 0.00000 2.87461 R7 2.69593 0.00000 0.00000 -0.00002 -0.00002 2.69591 R8 2.06284 0.00001 0.00000 0.00002 0.00002 2.06285 R9 2.06112 0.00000 0.00000 0.00001 0.00001 2.06113 R10 2.87517 0.00001 0.00000 0.00003 0.00003 2.87520 R11 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R12 2.85979 0.00001 0.00000 0.00002 0.00002 2.85982 R13 2.76628 -0.00001 0.00000 -0.00004 -0.00004 2.76624 R14 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 2.05750 0.00000 0.00000 0.00001 0.00001 2.05752 R17 2.69119 0.00001 0.00000 0.00003 0.00003 2.69123 R18 1.81807 0.00001 0.00000 0.00002 0.00002 1.81809 R19 2.45695 -0.00004 0.00000 -0.00007 -0.00007 2.45688 A1 1.89678 0.00000 0.00000 -0.00001 -0.00001 1.89677 A2 1.89301 0.00000 0.00000 -0.00002 -0.00002 1.89299 A3 1.91931 0.00000 0.00000 0.00003 0.00003 1.91935 A4 1.89854 0.00000 0.00000 -0.00001 -0.00001 1.89853 A5 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A6 1.92992 0.00000 0.00000 0.00000 0.00000 1.92992 A7 1.91261 0.00000 0.00000 -0.00002 -0.00002 1.91259 A8 1.95471 0.00000 0.00000 -0.00001 -0.00001 1.95469 A9 1.95179 0.00000 0.00000 -0.00003 -0.00003 1.95176 A10 1.92157 0.00000 0.00000 0.00002 0.00002 1.92159 A11 1.88760 0.00000 0.00000 0.00001 0.00001 1.88761 A12 1.83329 0.00000 0.00000 0.00003 0.00003 1.83332 A13 1.90360 0.00000 0.00000 -0.00001 -0.00001 1.90359 A14 1.88547 0.00000 0.00000 0.00000 0.00000 1.88547 A15 1.99832 0.00000 0.00000 0.00001 0.00001 1.99833 A16 1.87684 0.00000 0.00000 -0.00002 -0.00002 1.87682 A17 1.90089 0.00000 0.00000 0.00001 0.00001 1.90090 A18 1.89508 0.00000 0.00000 0.00000 0.00000 1.89509 A19 1.92644 0.00000 0.00000 0.00001 0.00001 1.92645 A20 2.01040 0.00000 0.00000 -0.00002 -0.00002 2.01038 A21 1.89264 -0.00001 0.00000 -0.00005 -0.00005 1.89259 A22 1.92909 0.00000 0.00000 -0.00001 -0.00001 1.92908 A23 1.77279 0.00000 0.00000 0.00002 0.00002 1.77281 A24 1.91721 0.00001 0.00000 0.00004 0.00004 1.91725 A25 1.93499 0.00000 0.00000 0.00005 0.00005 1.93504 A26 1.91595 0.00000 0.00000 -0.00001 -0.00001 1.91593 A27 1.92539 0.00000 0.00000 0.00000 0.00000 1.92539 A28 1.90024 0.00000 0.00000 -0.00001 -0.00001 1.90023 A29 1.89980 0.00000 0.00000 -0.00002 -0.00002 1.89978 A30 1.88659 0.00000 0.00000 -0.00001 -0.00001 1.88658 A31 1.89014 0.00000 0.00000 -0.00001 -0.00001 1.89013 A32 1.76632 0.00000 0.00000 -0.00001 -0.00001 1.76630 A33 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 D1 -1.04626 0.00000 0.00000 0.00003 0.00003 -1.04622 D2 1.09151 0.00000 0.00000 0.00004 0.00004 1.09155 D3 -3.13917 0.00000 0.00000 0.00005 0.00005 -3.13912 D4 -3.13830 0.00000 0.00000 0.00003 0.00003 -3.13827 D5 -1.00053 0.00000 0.00000 0.00003 0.00003 -1.00050 D6 1.05198 0.00000 0.00000 0.00005 0.00005 1.05202 D7 1.04385 0.00000 0.00000 0.00003 0.00003 1.04388 D8 -3.10156 0.00000 0.00000 0.00003 0.00003 -3.10153 D9 -1.04906 0.00000 0.00000 0.00005 0.00005 -1.04901 D10 0.97518 0.00000 0.00000 -0.00005 -0.00005 0.97513 D11 -1.05986 0.00000 0.00000 -0.00003 -0.00003 -1.05989 D12 3.10973 0.00000 0.00000 -0.00004 -0.00004 3.10969 D13 3.10784 0.00000 0.00000 -0.00007 -0.00007 3.10777 D14 1.07280 0.00000 0.00000 -0.00005 -0.00005 1.07275 D15 -1.04079 0.00000 0.00000 -0.00006 -0.00006 -1.04085 D16 -1.14693 0.00000 0.00000 -0.00003 -0.00003 -1.14696 D17 3.10122 0.00000 0.00000 -0.00001 -0.00001 3.10121 D18 0.98762 0.00000 0.00000 -0.00002 -0.00002 0.98760 D19 1.13169 0.00000 0.00000 0.00016 0.00016 1.13185 D20 -0.97583 0.00000 0.00000 0.00020 0.00020 -0.97564 D21 -3.02748 0.00000 0.00000 0.00015 0.00015 -3.02734 D22 -1.18058 0.00000 0.00000 -0.00016 -0.00016 -1.18074 D23 1.01889 0.00000 0.00000 -0.00017 -0.00017 1.01871 D24 -3.10836 0.00000 0.00000 -0.00017 -0.00017 -3.10853 D25 0.95544 0.00000 0.00000 -0.00016 -0.00016 0.95529 D26 -3.12828 0.00000 0.00000 -0.00017 -0.00017 -3.12845 D27 -0.97234 0.00000 0.00000 -0.00016 -0.00016 -0.97250 D28 2.99432 0.00000 0.00000 -0.00017 -0.00017 2.99415 D29 -1.08940 0.00000 0.00000 -0.00018 -0.00018 -1.08958 D30 1.06654 0.00000 0.00000 -0.00018 -0.00018 1.06636 D31 0.91887 0.00000 0.00000 -0.00041 -0.00041 0.91846 D32 -1.18128 0.00000 0.00000 -0.00042 -0.00042 -1.18171 D33 3.02468 0.00000 0.00000 -0.00040 -0.00040 3.02428 D34 3.11697 0.00000 0.00000 -0.00041 -0.00041 3.11656 D35 1.01682 0.00000 0.00000 -0.00042 -0.00042 1.01639 D36 -1.06040 0.00000 0.00000 -0.00040 -0.00040 -1.06080 D37 -1.22401 0.00000 0.00000 -0.00037 -0.00037 -1.22438 D38 2.95902 0.00000 0.00000 -0.00038 -0.00038 2.95864 D39 0.88180 0.00000 0.00000 -0.00036 -0.00036 0.88144 D40 -1.13707 0.00000 0.00000 0.00004 0.00004 -1.13703 D41 3.11644 0.00000 0.00000 0.00004 0.00004 3.11648 D42 1.07386 0.00000 0.00000 0.00002 0.00002 1.07387 D43 1.95275 0.00000 0.00000 0.00005 0.00005 1.95280 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-5.991516D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5212 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4266 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5215 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0883 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4639 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4241 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6777 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4616 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9685 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7781 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3272 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5761 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5847 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9965 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8295 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0979 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1514 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0398 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0681 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0296 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.4953 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.535 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9132 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5803 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.3766 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1873 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.4402 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5285 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.5737 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.8479 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.8667 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7757 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.3168 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8757 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8505 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0938 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.297 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2024 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5653 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.946 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.5391 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.8612 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.8111 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.3259 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.2738 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8084 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.7064 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.1067 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.8737 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.7257 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.1744 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 178.0664 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.467 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6329 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.714 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.6866 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 56.5867 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 64.8412 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.9111 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.4621 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -67.6421 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 58.378 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -178.0959 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 54.7429 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -179.2371 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -55.711 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 171.5619 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -62.4181 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 61.108 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.6474 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.6826 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.3015 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.5894 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 58.2594 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.7565 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -70.1306 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 169.5394 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 50.5235 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -65.1495 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 178.5591 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 61.5276 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 16:59:09 2017.