Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224553/Gau-109103.inp" -scrdir="/scratch/7224553/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 109112. 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-ss-r033.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 1.83628 -1.44505 2.02357 6 2.2086 -0.87794 1.16251 1 2.66627 0.04496 1.53396 1 2.97865 -1.47952 0.66698 6 1.06297 -0.58013 0.19721 1 0.61843 -1.52021 -0.1531 6 -0.02307 0.31301 0.81066 1 0.40537 1.30654 0.98879 1 -0.31691 -0.08852 1.78937 6 -1.27738 0.47101 -0.0523 1 -1.01665 0.56216 -1.10963 6 -2.19583 1.59546 0.40433 1 -1.67772 2.55517 0.30173 1 -2.4834 1.47039 1.45467 1 -3.10525 1.62727 -0.20413 8 1.52623 -0.04193 -1.05591 8 2.13337 1.26692 -0.80123 1 3.02792 1.1056 -1.14948 8 -2.08327 -0.7659 0.05807 8 -1.77443 -1.6675 -0.86057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0956 estimate D2E/DX2 ! ! R4 R(2,5) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5341 estimate D2E/DX2 ! ! R7 R(5,16) 1.4403 estimate D2E/DX2 ! ! R8 R(7,8) 1.0965 estimate D2E/DX2 ! ! R9 R(7,9) 1.0979 estimate D2E/DX2 ! ! R10 R(7,10) 1.5307 estimate D2E/DX2 ! ! R11 R(10,11) 1.0928 estimate D2E/DX2 ! ! R12 R(10,12) 1.522 estimate D2E/DX2 ! ! R13 R(10,19) 1.4804 estimate D2E/DX2 ! ! R14 R(12,13) 1.0954 estimate D2E/DX2 ! ! R15 R(12,14) 1.0962 estimate D2E/DX2 ! ! R16 R(12,15) 1.0947 estimate D2E/DX2 ! ! R17 R(16,17) 1.4651 estimate D2E/DX2 ! ! R18 R(17,18) 0.9734 estimate D2E/DX2 ! ! R19 R(19,20) 1.3237 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1501 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0546 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0321 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8087 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3169 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.388 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7903 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.0648 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.4241 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8543 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.9436 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.9803 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.413 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.4509 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.5041 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9256 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.556 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.7233 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.0131 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.6791 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.5308 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.878 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.7656 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.4507 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.4961 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.192 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8573 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2878 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3857 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.5407 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.4124 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8214 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.9756 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.6986 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.3621 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -170.0037 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.5793 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.5185 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 70.1156 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.4735 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.4657 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -50.8316 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 66.8778 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -49.4163 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -171.7668 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -170.0968 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 73.6091 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -48.7414 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -60.5185 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -176.8126 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 60.8369 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.2653 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 178.3621 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 62.4802 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -39.4446 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -166.625 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 76.3872 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 81.8323 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -45.3482 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -162.336 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -162.1896 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 70.63 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -46.3578 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 64.0055 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -55.6171 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -176.4596 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -62.7233 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 177.654 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.8116 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -177.2273 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 63.1501 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.6924 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -90.3745 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 28.8088 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 147.4778 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 121.6832 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 1.836279 -1.445048 2.023573 2 6 0 2.208597 -0.877942 1.162511 3 1 0 2.666273 0.044959 1.533962 4 1 0 2.978647 -1.479520 0.666976 5 6 0 1.062972 -0.580134 0.197207 6 1 0 0.618426 -1.520213 -0.153096 7 6 0 -0.023065 0.313013 0.810662 8 1 0 0.405365 1.306540 0.988790 9 1 0 -0.316909 -0.088524 1.789369 10 6 0 -1.277375 0.471010 -0.052303 11 1 0 -1.016653 0.562159 -1.109627 12 6 0 -2.195829 1.595462 0.404328 13 1 0 -1.677719 2.555172 0.301726 14 1 0 -2.483395 1.470388 1.454669 15 1 0 -3.105245 1.627270 -0.204125 16 8 0 1.526232 -0.041933 -1.055915 17 8 0 2.133369 1.266924 -0.801231 18 1 0 3.027918 1.105600 -1.149481 19 8 0 -2.083272 -0.765896 0.058069 20 8 0 -1.774427 -1.667499 -0.860569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096201 0.000000 3 H 1.774466 1.095075 0.000000 4 H 1.773851 1.095640 1.781370 0.000000 5 C 2.163722 1.527402 2.179043 2.167807 0.000000 6 H 2.495336 2.161476 3.080520 2.498963 1.097307 7 C 2.831800 2.553916 2.797777 3.499156 1.534117 8 H 3.269484 2.837919 2.645847 3.806242 2.149090 9 H 2.555627 2.719248 2.997069 3.749043 2.163500 10 C 4.204210 3.930324 4.272015 4.736629 2.577670 11 H 4.688821 4.199850 4.562894 4.825681 2.708780 12 C 5.303258 5.107988 5.226870 6.024923 3.923761 13 H 5.595954 5.256489 5.166221 6.172025 4.165628 14 H 5.242423 5.254978 5.343895 6.257501 4.285157 15 H 6.230605 6.031641 6.231779 6.886560 4.733681 16 O 3.398251 2.466971 2.831026 2.672923 1.440342 17 O 3.927158 2.909019 2.688924 3.226931 2.356746 18 H 4.241943 3.154526 2.908026 3.159872 2.918267 19 O 4.437041 4.433112 5.039238 5.148111 3.154793 20 O 4.626549 4.536599 5.327861 4.996043 3.217466 6 7 8 9 10 6 H 0.000000 7 C 2.168192 0.000000 8 H 3.056114 1.096530 0.000000 9 H 2.588002 1.097927 1.763182 0.000000 10 C 2.751216 1.530675 2.147929 2.151123 0.000000 11 H 2.815086 2.176419 2.641892 3.052410 1.092803 12 C 4.235349 2.555521 2.681657 2.878279 1.521993 13 H 4.699777 2.832697 2.523961 3.324758 2.151591 14 H 4.598902 2.794188 2.930670 2.689961 2.173524 15 H 4.875959 3.500985 3.721599 3.833117 2.168201 16 O 1.955634 2.451615 2.693611 3.390425 3.021682 17 O 3.237787 2.856283 2.488321 3.814749 3.581556 18 H 3.700450 3.711988 3.389744 4.609842 4.487990 19 O 2.812962 2.444360 3.369651 2.564424 1.480401 20 O 2.499591 3.127732 4.125110 3.411699 2.339567 11 12 13 14 15 11 H 0.000000 12 C 2.179502 0.000000 13 H 2.530025 1.095449 0.000000 14 H 3.090603 1.096154 1.776274 0.000000 15 H 2.513287 1.094653 1.776153 1.778456 0.000000 16 O 2.614207 4.320545 4.342055 4.966614 4.996235 17 O 3.242598 4.505914 4.171389 5.142469 5.284833 18 H 4.081111 5.471912 5.133252 6.106492 6.227482 19 O 2.065168 2.389263 3.354599 2.666750 2.615419 20 O 2.368043 3.524835 4.380780 3.963496 3.613516 16 17 18 19 20 16 O 0.000000 17 O 1.465123 0.000000 18 H 1.892260 0.973407 0.000000 19 O 3.846245 4.759287 5.575387 0.000000 20 O 3.684423 4.887252 5.553023 1.323695 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 1.836279 -1.445048 2.023573 2 6 0 2.208597 -0.877942 1.162511 3 1 0 2.666273 0.044959 1.533962 4 1 0 2.978647 -1.479520 0.666976 5 6 0 1.062972 -0.580134 0.197207 6 1 0 0.618426 -1.520213 -0.153096 7 6 0 -0.023065 0.313013 0.810662 8 1 0 0.405365 1.306540 0.988790 9 1 0 -0.316909 -0.088524 1.789369 10 6 0 -1.277375 0.471010 -0.052303 11 1 0 -1.016653 0.562159 -1.109627 12 6 0 -2.195829 1.595462 0.404328 13 1 0 -1.677719 2.555172 0.301726 14 1 0 -2.483395 1.470388 1.454669 15 1 0 -3.105245 1.627270 -0.204125 16 8 0 1.526232 -0.041933 -1.055915 17 8 0 2.133369 1.266924 -0.801231 18 1 0 3.027918 1.105600 -1.149481 19 8 0 -2.083272 -0.765896 0.058069 20 8 0 -1.774427 -1.667499 -0.860569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2004831 0.9873652 0.8757732 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 495.8192133962 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 = 495.8074026549 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.74D-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) = -497.863666834 A.U. after 19 cycles NFock= 19 Conv=0.68D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.36669 -19.31944 -19.31767 -19.31524 -10.35770 Alpha occ. eigenvalues -- -10.35223 -10.30032 -10.29382 -10.28661 -1.28589 Alpha occ. eigenvalues -- -1.22148 -1.02518 -0.98723 -0.88606 -0.84953 Alpha occ. eigenvalues -- -0.80127 -0.70932 -0.69432 -0.62605 -0.61023 Alpha occ. eigenvalues -- -0.59309 -0.58204 -0.55870 -0.54509 -0.53277 Alpha occ. eigenvalues -- -0.50628 -0.49589 -0.49369 -0.48177 -0.47203 Alpha occ. eigenvalues -- -0.45020 -0.43890 -0.43575 -0.40029 -0.36647 Alpha occ. eigenvalues -- -0.36131 -0.35434 Alpha virt. eigenvalues -- 0.02631 0.03370 0.03764 0.04287 0.05324 Alpha virt. eigenvalues -- 0.05531 0.05683 0.06616 0.06972 0.07978 Alpha virt. eigenvalues -- 0.08074 0.08439 0.10230 0.10745 0.11393 Alpha virt. eigenvalues -- 0.11694 0.11958 0.12483 0.12939 0.13042 Alpha virt. eigenvalues -- 0.13411 0.13858 0.14497 0.14658 0.15283 Alpha virt. eigenvalues -- 0.15723 0.15960 0.16591 0.17230 0.17380 Alpha virt. eigenvalues -- 0.18445 0.18908 0.19102 0.19520 0.20545 Alpha virt. eigenvalues -- 0.21023 0.21184 0.21969 0.22123 0.23000 Alpha virt. eigenvalues -- 0.23289 0.24106 0.24362 0.24851 0.25726 Alpha virt. eigenvalues -- 0.26112 0.26703 0.27078 0.27584 0.27848 Alpha virt. eigenvalues -- 0.28305 0.28833 0.29527 0.30067 0.30363 Alpha virt. eigenvalues -- 0.30819 0.31266 0.31661 0.32116 0.32804 Alpha virt. eigenvalues -- 0.33231 0.34113 0.34335 0.34814 0.35523 Alpha virt. eigenvalues -- 0.35842 0.36557 0.36809 0.37389 0.37813 Alpha virt. eigenvalues -- 0.38484 0.38791 0.39016 0.39174 0.39849 Alpha virt. eigenvalues -- 0.40251 0.40694 0.41395 0.41671 0.42182 Alpha virt. eigenvalues -- 0.42503 0.42797 0.43259 0.43790 0.44531 Alpha virt. eigenvalues -- 0.45186 0.45510 0.46391 0.46802 0.47415 Alpha virt. eigenvalues -- 0.47487 0.47662 0.47763 0.49073 0.49619 Alpha virt. eigenvalues -- 0.49989 0.50623 0.51448 0.51821 0.52197 Alpha virt. eigenvalues -- 0.53235 0.53389 0.53798 0.54133 0.54387 Alpha virt. eigenvalues -- 0.55664 0.56000 0.56831 0.57846 0.57923 Alpha virt. eigenvalues -- 0.58671 0.59421 0.59570 0.60479 0.61331 Alpha virt. eigenvalues -- 0.61659 0.62692 0.63710 0.63985 0.64365 Alpha virt. eigenvalues -- 0.65150 0.65937 0.68448 0.69096 0.70314 Alpha virt. eigenvalues -- 0.70770 0.71098 0.72512 0.72890 0.73261 Alpha virt. eigenvalues -- 0.73965 0.74591 0.75247 0.75656 0.76862 Alpha virt. eigenvalues -- 0.77112 0.77832 0.77928 0.79157 0.80168 Alpha virt. eigenvalues -- 0.80391 0.81091 0.81332 0.81470 0.82215 Alpha virt. eigenvalues -- 0.83141 0.83804 0.84295 0.84781 0.85027 Alpha virt. eigenvalues -- 0.86126 0.86776 0.87429 0.87708 0.89125 Alpha virt. eigenvalues -- 0.89326 0.89971 0.90507 0.91067 0.91853 Alpha virt. eigenvalues -- 0.92067 0.92707 0.93444 0.94159 0.94511 Alpha virt. eigenvalues -- 0.95065 0.95194 0.96482 0.96641 0.96875 Alpha virt. eigenvalues -- 0.97446 0.98011 0.99651 1.00443 1.01056 Alpha virt. eigenvalues -- 1.02215 1.02876 1.03549 1.04234 1.04734 Alpha virt. eigenvalues -- 1.04833 1.05778 1.05990 1.06347 1.06779 Alpha virt. eigenvalues -- 1.07508 1.08230 1.08402 1.08564 1.09939 Alpha virt. eigenvalues -- 1.10871 1.11525 1.12615 1.13486 1.14244 Alpha virt. eigenvalues -- 1.14568 1.15524 1.16049 1.17412 1.17518 Alpha virt. eigenvalues -- 1.18281 1.18871 1.19227 1.20199 1.20857 Alpha virt. eigenvalues -- 1.21621 1.22619 1.22996 1.24074 1.24326 Alpha virt. eigenvalues -- 1.25161 1.27000 1.27613 1.28158 1.29333 Alpha virt. eigenvalues -- 1.29905 1.30085 1.31050 1.32730 1.33232 Alpha virt. eigenvalues -- 1.33609 1.34647 1.35008 1.35915 1.36330 Alpha virt. eigenvalues -- 1.37902 1.39424 1.40099 1.41535 1.41975 Alpha virt. eigenvalues -- 1.42092 1.43229 1.44994 1.45449 1.46076 Alpha virt. eigenvalues -- 1.46461 1.47303 1.48055 1.48614 1.49536 Alpha virt. eigenvalues -- 1.50597 1.51328 1.51846 1.52700 1.53228 Alpha virt. eigenvalues -- 1.54735 1.55444 1.56152 1.57120 1.57744 Alpha virt. eigenvalues -- 1.58453 1.58703 1.59497 1.59851 1.60114 Alpha virt. eigenvalues -- 1.61425 1.61751 1.62478 1.63446 1.63992 Alpha virt. eigenvalues -- 1.64926 1.65904 1.66923 1.67087 1.67841 Alpha virt. eigenvalues -- 1.68520 1.69209 1.69587 1.70842 1.72046 Alpha virt. eigenvalues -- 1.73044 1.73691 1.74403 1.75159 1.75954 Alpha virt. eigenvalues -- 1.76687 1.77661 1.77792 1.79118 1.80413 Alpha virt. eigenvalues -- 1.80753 1.81016 1.82365 1.83433 1.83931 Alpha virt. eigenvalues -- 1.85806 1.86048 1.86714 1.87684 1.88692 Alpha virt. eigenvalues -- 1.89594 1.90160 1.91266 1.91969 1.94302 Alpha virt. eigenvalues -- 1.94936 1.96080 1.97641 1.98045 1.98693 Alpha virt. eigenvalues -- 1.98859 2.00094 2.02078 2.03602 2.04387 Alpha virt. eigenvalues -- 2.05685 2.06106 2.06731 2.08276 2.09041 Alpha virt. eigenvalues -- 2.09192 2.10595 2.11142 2.12150 2.13258 Alpha virt. eigenvalues -- 2.14217 2.15273 2.15389 2.16851 2.17842 Alpha virt. eigenvalues -- 2.18142 2.20447 2.21842 2.22408 2.24073 Alpha virt. eigenvalues -- 2.25332 2.25796 2.27188 2.27681 2.28315 Alpha virt. eigenvalues -- 2.29675 2.31109 2.33804 2.34385 2.36952 Alpha virt. eigenvalues -- 2.37775 2.38472 2.39821 2.40227 2.42432 Alpha virt. eigenvalues -- 2.43284 2.44100 2.44761 2.45789 2.47989 Alpha virt. eigenvalues -- 2.48497 2.50304 2.51739 2.52380 2.54639 Alpha virt. eigenvalues -- 2.57251 2.57865 2.59690 2.62185 2.62264 Alpha virt. eigenvalues -- 2.64866 2.67464 2.68218 2.70144 2.71038 Alpha virt. eigenvalues -- 2.74344 2.76396 2.76800 2.78427 2.80065 Alpha virt. eigenvalues -- 2.81842 2.83669 2.84190 2.85784 2.88645 Alpha virt. eigenvalues -- 2.89093 2.90275 2.93251 2.96054 2.97424 Alpha virt. eigenvalues -- 2.98626 3.01220 3.03409 3.06674 3.08229 Alpha virt. eigenvalues -- 3.10179 3.11393 3.14397 3.16941 3.19027 Alpha virt. eigenvalues -- 3.21178 3.21784 3.24221 3.26841 3.26952 Alpha virt. eigenvalues -- 3.27904 3.30072 3.30550 3.32487 3.34344 Alpha virt. eigenvalues -- 3.36269 3.37399 3.37984 3.41084 3.42933 Alpha virt. eigenvalues -- 3.44176 3.44856 3.45052 3.47148 3.47313 Alpha virt. eigenvalues -- 3.47909 3.48807 3.51424 3.52775 3.53694 Alpha virt. eigenvalues -- 3.55000 3.56772 3.57750 3.59478 3.60409 Alpha virt. eigenvalues -- 3.60717 3.61525 3.63223 3.65041 3.66507 Alpha virt. eigenvalues -- 3.67099 3.68900 3.70178 3.70804 3.71639 Alpha virt. eigenvalues -- 3.72562 3.73570 3.74454 3.77038 3.78846 Alpha virt. eigenvalues -- 3.79921 3.81158 3.82333 3.85468 3.86616 Alpha virt. eigenvalues -- 3.87949 3.89132 3.91061 3.92409 3.92745 Alpha virt. eigenvalues -- 3.93450 3.97073 3.97874 3.98708 3.99995 Alpha virt. eigenvalues -- 4.01050 4.01288 4.02289 4.03801 4.04887 Alpha virt. eigenvalues -- 4.06502 4.07354 4.08561 4.09023 4.10880 Alpha virt. eigenvalues -- 4.11919 4.12428 4.13897 4.16575 4.17891 Alpha virt. eigenvalues -- 4.18087 4.18992 4.20719 4.22251 4.24877 Alpha virt. eigenvalues -- 4.25894 4.28285 4.29210 4.31685 4.32855 Alpha virt. eigenvalues -- 4.33908 4.36418 4.38474 4.40137 4.41314 Alpha virt. eigenvalues -- 4.42868 4.44459 4.45422 4.46354 4.47906 Alpha virt. eigenvalues -- 4.48260 4.49059 4.49603 4.53358 4.55438 Alpha virt. eigenvalues -- 4.55812 4.56671 4.58803 4.59804 4.60756 Alpha virt. eigenvalues -- 4.61525 4.63562 4.65476 4.66286 4.68350 Alpha virt. eigenvalues -- 4.70941 4.71094 4.74501 4.76550 4.77978 Alpha virt. eigenvalues -- 4.79833 4.81091 4.82256 4.84013 4.85068 Alpha virt. eigenvalues -- 4.89325 4.90387 4.92469 4.96922 4.97474 Alpha virt. eigenvalues -- 4.98470 4.99429 5.00263 5.01660 5.02895 Alpha virt. eigenvalues -- 5.03957 5.04410 5.07474 5.08482 5.11619 Alpha virt. eigenvalues -- 5.12222 5.14230 5.15239 5.16023 5.17588 Alpha virt. eigenvalues -- 5.19867 5.21027 5.21590 5.23391 5.24425 Alpha virt. eigenvalues -- 5.28046 5.28866 5.30099 5.31070 5.34763 Alpha virt. eigenvalues -- 5.37272 5.40894 5.41826 5.42306 5.46051 Alpha virt. eigenvalues -- 5.49235 5.49870 5.51491 5.53341 5.54249 Alpha virt. eigenvalues -- 5.57755 5.60118 5.61604 5.65538 5.72170 Alpha virt. eigenvalues -- 5.75703 5.77249 5.81866 5.83415 5.84566 Alpha virt. eigenvalues -- 5.87093 5.88693 5.90710 5.93075 5.94805 Alpha virt. eigenvalues -- 5.95730 5.98772 6.04857 6.08078 6.08969 Alpha virt. eigenvalues -- 6.16469 6.20883 6.22148 6.26312 6.29160 Alpha virt. eigenvalues -- 6.32389 6.32822 6.34556 6.39488 6.41552 Alpha virt. eigenvalues -- 6.42721 6.46069 6.49770 6.51042 6.52976 Alpha virt. eigenvalues -- 6.54910 6.57192 6.60333 6.61227 6.63703 Alpha virt. eigenvalues -- 6.64789 6.69122 6.71199 6.71423 6.74678 Alpha virt. eigenvalues -- 6.78535 6.80975 6.81607 6.83619 6.87892 Alpha virt. eigenvalues -- 6.90047 6.93774 6.96304 6.97664 6.97853 Alpha virt. eigenvalues -- 7.02670 7.05457 7.09586 7.12021 7.15064 Alpha virt. eigenvalues -- 7.16321 7.19929 7.21104 7.26027 7.32156 Alpha virt. eigenvalues -- 7.36421 7.45028 7.48252 7.52697 7.69124 Alpha virt. eigenvalues -- 7.80062 7.83693 7.87533 8.10870 8.30486 Alpha virt. eigenvalues -- 8.31797 13.42916 14.79199 15.06566 15.37070 Alpha virt. eigenvalues -- 17.15581 17.48990 17.61644 17.99562 19.02763 Beta occ. eigenvalues -- -19.35765 -19.31767 -19.31524 -19.30262 -10.35800 Beta occ. eigenvalues -- -10.35220 -10.30005 -10.29375 -10.28658 -1.25704 Beta occ. eigenvalues -- -1.22145 -1.02495 -0.96133 -0.87760 -0.84002 Beta occ. eigenvalues -- -0.80057 -0.70566 -0.69209 -0.62034 -0.60087 Beta occ. eigenvalues -- -0.58256 -0.56478 -0.54843 -0.54017 -0.51815 Beta occ. eigenvalues -- -0.49710 -0.49215 -0.48806 -0.47199 -0.46317 Beta occ. eigenvalues -- -0.44777 -0.43693 -0.42185 -0.40008 -0.35712 Beta occ. eigenvalues -- -0.34465 Beta virt. eigenvalues -- -0.02993 0.02634 0.03370 0.03766 0.04307 Beta virt. eigenvalues -- 0.05321 0.05550 0.05698 0.06641 0.07026 Beta virt. eigenvalues -- 0.07987 0.08073 0.08436 0.10228 0.10747 Beta virt. eigenvalues -- 0.11439 0.11810 0.12007 0.12508 0.12954 Beta virt. eigenvalues -- 0.13066 0.13413 0.14086 0.14565 0.14675 Beta virt. eigenvalues -- 0.15427 0.15814 0.16044 0.16628 0.17325 Beta virt. eigenvalues -- 0.17510 0.18510 0.19006 0.19164 0.19536 Beta virt. eigenvalues -- 0.20791 0.21102 0.21390 0.21976 0.22212 Beta virt. eigenvalues -- 0.23053 0.23679 0.24157 0.24399 0.25126 Beta virt. eigenvalues -- 0.25819 0.26140 0.26757 0.27069 0.27664 Beta virt. eigenvalues -- 0.27911 0.28351 0.28935 0.29641 0.30120 Beta virt. eigenvalues -- 0.30567 0.30833 0.31409 0.31727 0.32152 Beta virt. eigenvalues -- 0.32915 0.33248 0.34127 0.34340 0.34836 Beta virt. eigenvalues -- 0.35545 0.35949 0.36586 0.36843 0.37438 Beta virt. eigenvalues -- 0.37832 0.38508 0.38822 0.39083 0.39242 Beta virt. eigenvalues -- 0.39883 0.40266 0.40733 0.41424 0.41700 Beta virt. eigenvalues -- 0.42271 0.42509 0.42817 0.43253 0.43856 Beta virt. eigenvalues -- 0.44545 0.45233 0.45521 0.46434 0.46811 Beta virt. eigenvalues -- 0.47462 0.47517 0.47693 0.47783 0.49127 Beta virt. eigenvalues -- 0.49632 0.49995 0.50645 0.51465 0.51863 Beta virt. eigenvalues -- 0.52217 0.53258 0.53422 0.53806 0.54176 Beta virt. eigenvalues -- 0.54395 0.55728 0.55999 0.56845 0.57902 Beta virt. eigenvalues -- 0.57954 0.58799 0.59461 0.59620 0.60520 Beta virt. eigenvalues -- 0.61410 0.61694 0.62768 0.63812 0.64069 Beta virt. eigenvalues -- 0.64410 0.65208 0.66042 0.68484 0.69171 Beta virt. eigenvalues -- 0.70393 0.70813 0.71162 0.72558 0.72932 Beta virt. eigenvalues -- 0.73280 0.74048 0.74639 0.75291 0.75702 Beta virt. eigenvalues -- 0.76966 0.77125 0.77856 0.78076 0.79195 Beta virt. eigenvalues -- 0.80188 0.80481 0.81165 0.81367 0.81584 Beta virt. eigenvalues -- 0.82540 0.83203 0.83889 0.84457 0.84863 Beta virt. eigenvalues -- 0.85085 0.86151 0.86890 0.87508 0.87784 Beta virt. eigenvalues -- 0.89166 0.89400 0.90126 0.90592 0.91132 Beta virt. eigenvalues -- 0.91888 0.92095 0.93106 0.93574 0.94262 Beta virt. eigenvalues -- 0.94535 0.95163 0.95258 0.96532 0.96721 Beta virt. eigenvalues -- 0.96985 0.97504 0.98064 0.99690 1.00535 Beta virt. eigenvalues -- 1.01161 1.02244 1.02922 1.03687 1.04311 Beta virt. eigenvalues -- 1.04795 1.04962 1.05903 1.06073 1.06423 Beta virt. eigenvalues -- 1.06957 1.07578 1.08376 1.08475 1.08646 Beta virt. eigenvalues -- 1.09991 1.10957 1.11543 1.12661 1.13545 Beta virt. eigenvalues -- 1.14313 1.14651 1.15580 1.16068 1.17453 Beta virt. eigenvalues -- 1.17559 1.18313 1.18891 1.19284 1.20258 Beta virt. eigenvalues -- 1.20909 1.21635 1.22718 1.23074 1.24107 Beta virt. eigenvalues -- 1.24373 1.25216 1.27070 1.27661 1.28291 Beta virt. eigenvalues -- 1.29366 1.29931 1.30126 1.31086 1.32841 Beta virt. eigenvalues -- 1.33276 1.33795 1.34724 1.35126 1.35966 Beta virt. eigenvalues -- 1.36379 1.38089 1.39483 1.40143 1.41625 Beta virt. eigenvalues -- 1.42013 1.42203 1.43471 1.45047 1.45488 Beta virt. eigenvalues -- 1.46187 1.46634 1.47391 1.48200 1.48693 Beta virt. eigenvalues -- 1.49607 1.50655 1.51427 1.51942 1.52736 Beta virt. eigenvalues -- 1.53356 1.54774 1.55487 1.56228 1.57143 Beta virt. eigenvalues -- 1.57796 1.58495 1.58766 1.59577 1.59898 Beta virt. eigenvalues -- 1.60155 1.61474 1.61851 1.62524 1.63531 Beta virt. eigenvalues -- 1.64017 1.64990 1.66017 1.66986 1.67109 Beta virt. eigenvalues -- 1.67912 1.68577 1.69290 1.69623 1.70882 Beta virt. eigenvalues -- 1.72124 1.73091 1.73815 1.74526 1.75193 Beta virt. eigenvalues -- 1.76033 1.76755 1.77702 1.77850 1.79180 Beta virt. eigenvalues -- 1.80545 1.80830 1.81049 1.82462 1.83526 Beta virt. eigenvalues -- 1.84025 1.85850 1.86118 1.86827 1.87795 Beta virt. eigenvalues -- 1.88821 1.89670 1.90198 1.91325 1.92043 Beta virt. eigenvalues -- 1.94395 1.95092 1.96252 1.97720 1.98163 Beta virt. eigenvalues -- 1.98795 1.98955 2.00541 2.02160 2.03752 Beta virt. eigenvalues -- 2.04515 2.05810 2.06462 2.06925 2.08402 Beta virt. eigenvalues -- 2.09293 2.09478 2.10829 2.11532 2.12352 Beta virt. eigenvalues -- 2.13501 2.14613 2.15650 2.16042 2.17281 Beta virt. eigenvalues -- 2.18148 2.18712 2.20553 2.22170 2.22781 Beta virt. eigenvalues -- 2.24513 2.25588 2.26217 2.27704 2.27850 Beta virt. eigenvalues -- 2.28519 2.29765 2.31469 2.34112 2.34634 Beta virt. eigenvalues -- 2.37149 2.38178 2.38870 2.40166 2.40737 Beta virt. eigenvalues -- 2.42544 2.43487 2.44288 2.44953 2.45990 Beta virt. eigenvalues -- 2.48289 2.48884 2.50554 2.51909 2.52587 Beta virt. eigenvalues -- 2.54960 2.57694 2.58079 2.60236 2.62323 Beta virt. eigenvalues -- 2.62479 2.65006 2.67739 2.68446 2.70344 Beta virt. eigenvalues -- 2.71256 2.74547 2.76626 2.77035 2.78692 Beta virt. eigenvalues -- 2.80251 2.82174 2.83902 2.84394 2.85942 Beta virt. eigenvalues -- 2.88938 2.89351 2.90410 2.93605 2.96096 Beta virt. eigenvalues -- 2.97709 2.98858 3.01341 3.03580 3.07170 Beta virt. eigenvalues -- 3.08529 3.10277 3.11460 3.14491 3.17189 Beta virt. eigenvalues -- 3.19132 3.21398 3.22040 3.24456 3.27032 Beta virt. eigenvalues -- 3.27151 3.28894 3.30256 3.30926 3.32782 Beta virt. eigenvalues -- 3.34511 3.36577 3.37549 3.38080 3.41243 Beta virt. eigenvalues -- 3.42951 3.44208 3.44922 3.45155 3.47212 Beta virt. eigenvalues -- 3.47369 3.48014 3.48841 3.51502 3.52880 Beta virt. eigenvalues -- 3.53761 3.55048 3.56865 3.57823 3.59537 Beta virt. eigenvalues -- 3.60489 3.60796 3.61590 3.63269 3.65087 Beta virt. eigenvalues -- 3.66542 3.67177 3.68962 3.70305 3.70900 Beta virt. eigenvalues -- 3.71678 3.72602 3.73591 3.74512 3.77074 Beta virt. eigenvalues -- 3.78905 3.79970 3.81190 3.82397 3.85485 Beta virt. eigenvalues -- 3.86712 3.87995 3.89178 3.91120 3.92436 Beta virt. eigenvalues -- 3.92824 3.93612 3.97123 3.97970 3.98760 Beta virt. eigenvalues -- 4.00109 4.01172 4.01322 4.02351 4.03863 Beta virt. eigenvalues -- 4.04991 4.06541 4.07478 4.08682 4.09053 Beta virt. eigenvalues -- 4.10936 4.11980 4.12536 4.14019 4.16680 Beta virt. eigenvalues -- 4.17983 4.18196 4.19139 4.20788 4.22308 Beta virt. eigenvalues -- 4.25029 4.26136 4.28543 4.29430 4.31814 Beta virt. eigenvalues -- 4.32924 4.34105 4.36878 4.38515 4.40473 Beta virt. eigenvalues -- 4.41349 4.43497 4.44587 4.46148 4.46551 Beta virt. eigenvalues -- 4.47973 4.48552 4.49332 4.50690 4.53464 Beta virt. eigenvalues -- 4.55477 4.55925 4.56766 4.59004 4.59941 Beta virt. eigenvalues -- 4.61058 4.61700 4.63708 4.65641 4.66553 Beta virt. eigenvalues -- 4.68653 4.71255 4.72003 4.74677 4.76646 Beta virt. eigenvalues -- 4.78033 4.79941 4.81437 4.82746 4.84183 Beta virt. eigenvalues -- 4.85348 4.89402 4.90428 4.92800 4.97013 Beta virt. eigenvalues -- 4.97522 4.98496 4.99517 5.00423 5.01686 Beta virt. eigenvalues -- 5.02927 5.04054 5.04435 5.07507 5.08551 Beta virt. eigenvalues -- 5.11751 5.12325 5.14325 5.15445 5.16088 Beta virt. eigenvalues -- 5.17618 5.19897 5.21072 5.21624 5.23507 Beta virt. eigenvalues -- 5.24476 5.28088 5.28896 5.30150 5.31126 Beta virt. eigenvalues -- 5.34813 5.37324 5.41058 5.41916 5.42399 Beta virt. eigenvalues -- 5.46123 5.49267 5.49932 5.51528 5.53423 Beta virt. eigenvalues -- 5.54301 5.57845 5.60147 5.61663 5.65610 Beta virt. eigenvalues -- 5.72454 5.76211 5.77529 5.81932 5.83653 Beta virt. eigenvalues -- 5.84656 5.87467 5.88785 5.90837 5.93582 Beta virt. eigenvalues -- 5.95433 5.96617 5.99682 6.05722 6.08238 Beta virt. eigenvalues -- 6.09118 6.16626 6.22326 6.24432 6.27401 Beta virt. eigenvalues -- 6.30850 6.32562 6.35257 6.36117 6.40003 Beta virt. eigenvalues -- 6.41726 6.43159 6.48202 6.50208 6.51129 Beta virt. eigenvalues -- 6.54588 6.55699 6.57651 6.60721 6.63031 Beta virt. eigenvalues -- 6.64866 6.65835 6.70257 6.71488 6.72704 Beta virt. eigenvalues -- 6.74798 6.81005 6.82657 6.84841 6.86590 Beta virt. eigenvalues -- 6.87984 6.91818 6.94032 6.96817 6.97851 Beta virt. eigenvalues -- 7.00744 7.04371 7.06524 7.10300 7.14011 Beta virt. eigenvalues -- 7.17003 7.17891 7.21003 7.22156 7.28140 Beta virt. eigenvalues -- 7.32336 7.38126 7.46967 7.48783 7.53277 Beta virt. eigenvalues -- 7.69142 7.81015 7.83717 7.88812 8.10877 Beta virt. eigenvalues -- 8.31117 8.32157 13.45750 14.79343 15.07859 Beta virt. eigenvalues -- 15.37073 17.15584 17.49000 17.61650 17.99571 Beta virt. eigenvalues -- 19.02784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378444 0.433532 -0.011100 0.002008 -0.023496 -0.007598 2 C 0.433532 6.502007 0.406966 0.420918 -0.370035 -0.184387 3 H -0.011100 0.406966 0.412856 -0.016376 -0.033921 0.002363 4 H 0.002008 0.420918 -0.016376 0.373647 -0.017851 -0.029462 5 C -0.023496 -0.370035 -0.033921 -0.017851 5.941740 0.233820 6 H -0.007598 -0.184387 0.002363 -0.029462 0.233820 0.664631 7 C 0.013500 0.154273 -0.035680 0.010253 -0.116496 -0.192935 8 H 0.002543 -0.054761 -0.021526 -0.004295 -0.049692 0.016953 9 H -0.011829 -0.065186 -0.007131 0.003050 0.077146 -0.021138 10 C 0.004193 -0.036977 0.002760 -0.000886 0.016258 0.086483 11 H 0.000112 -0.004171 0.000678 -0.000704 -0.005253 0.002565 12 C -0.000941 -0.005956 0.001114 0.000058 -0.011940 0.005634 13 H -0.000187 0.001362 0.000776 0.000088 0.006385 -0.000839 14 H 0.000300 0.000524 -0.000194 0.000075 -0.001666 0.002684 15 H 0.000049 0.000090 -0.000027 -0.000016 -0.001708 -0.001242 16 O -0.004008 0.059467 0.003899 0.004977 -0.323863 0.001926 17 O -0.001703 -0.022735 0.014255 -0.002746 -0.070850 0.003725 18 H 0.000627 0.013600 0.004700 -0.001482 -0.014544 0.001845 19 O -0.000753 0.001172 0.000001 0.000161 0.009385 -0.022949 20 O -0.000906 -0.007755 0.000453 -0.000503 0.036617 -0.028901 7 8 9 10 11 12 1 H 0.013500 0.002543 -0.011829 0.004193 0.000112 -0.000941 2 C 0.154273 -0.054761 -0.065186 -0.036977 -0.004171 -0.005956 3 H -0.035680 -0.021526 -0.007131 0.002760 0.000678 0.001114 4 H 0.010253 -0.004295 0.003050 -0.000886 -0.000704 0.000058 5 C -0.116496 -0.049692 0.077146 0.016258 -0.005253 -0.011940 6 H -0.192935 0.016953 -0.021138 0.086483 0.002565 0.005634 7 C 6.306118 0.338295 0.212140 -0.221050 -0.028236 0.043251 8 H 0.338295 0.545485 -0.082313 0.062319 -0.008876 -0.015894 9 H 0.212140 -0.082313 0.647632 -0.165844 0.027371 -0.036828 10 C -0.221050 0.062319 -0.165844 5.948589 0.312708 -0.297786 11 H -0.028236 -0.008876 0.027371 0.312708 0.526704 -0.105493 12 C 0.043251 -0.015894 -0.036828 -0.297786 -0.105493 6.312682 13 H 0.007120 -0.023078 0.008784 -0.013073 0.007387 0.383700 14 H -0.030681 0.000850 -0.023957 -0.015005 -0.018838 0.432675 15 H 0.011140 0.005594 -0.007005 -0.041708 -0.022030 0.414984 16 O 0.062590 0.016210 -0.010227 0.033718 -0.003349 -0.001236 17 O -0.050989 -0.033190 0.017816 0.014485 0.007778 0.003412 18 H 0.017745 0.005167 -0.001636 -0.004411 -0.000548 -0.000531 19 O 0.090726 -0.000725 0.019329 -0.070869 -0.094767 0.037112 20 O 0.007797 -0.002184 0.006381 -0.071099 -0.005046 0.004735 13 14 15 16 17 18 1 H -0.000187 0.000300 0.000049 -0.004008 -0.001703 0.000627 2 C 0.001362 0.000524 0.000090 0.059467 -0.022735 0.013600 3 H 0.000776 -0.000194 -0.000027 0.003899 0.014255 0.004700 4 H 0.000088 0.000075 -0.000016 0.004977 -0.002746 -0.001482 5 C 0.006385 -0.001666 -0.001708 -0.323863 -0.070850 -0.014544 6 H -0.000839 0.002684 -0.001242 0.001926 0.003725 0.001845 7 C 0.007120 -0.030681 0.011140 0.062590 -0.050989 0.017745 8 H -0.023078 0.000850 0.005594 0.016210 -0.033190 0.005167 9 H 0.008784 -0.023957 -0.007005 -0.010227 0.017816 -0.001636 10 C -0.013073 -0.015005 -0.041708 0.033718 0.014485 -0.004411 11 H 0.007387 -0.018838 -0.022030 -0.003349 0.007778 -0.000548 12 C 0.383700 0.432675 0.414984 -0.001236 0.003412 -0.000531 13 H 0.352460 -0.008941 -0.003185 -0.002220 0.002979 -0.000328 14 H -0.008941 0.414696 -0.015241 -0.000246 0.000389 -0.000053 15 H -0.003185 -0.015241 0.391004 0.000581 -0.000144 0.000004 16 O -0.002220 -0.000246 0.000581 8.797363 -0.106295 0.007565 17 O 0.002979 0.000389 -0.000144 -0.106295 8.375540 0.153567 18 H -0.000328 -0.000053 0.000004 0.007565 0.153567 0.668451 19 O -0.005450 0.016971 0.020585 0.005086 -0.002494 0.000194 20 O -0.000610 -0.001656 -0.003483 -0.006983 0.001140 -0.000097 19 20 1 H -0.000753 -0.000906 2 C 0.001172 -0.007755 3 H 0.000001 0.000453 4 H 0.000161 -0.000503 5 C 0.009385 0.036617 6 H -0.022949 -0.028901 7 C 0.090726 0.007797 8 H -0.000725 -0.002184 9 H 0.019329 0.006381 10 C -0.070869 -0.071099 11 H -0.094767 -0.005046 12 C 0.037112 0.004735 13 H -0.005450 -0.000610 14 H 0.016971 -0.001656 15 H 0.020585 -0.003483 16 O 0.005086 -0.006983 17 O -0.002494 0.001140 18 H 0.000194 -0.000097 19 O 8.521496 -0.255983 20 O -0.255983 8.687475 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000356 -0.000526 0.000587 -0.000220 0.001412 -0.000189 2 C -0.000526 0.006678 0.001021 0.000119 -0.002090 -0.004683 3 H 0.000587 0.001021 0.001654 -0.000807 -0.000838 -0.001113 4 H -0.000220 0.000119 -0.000807 0.000610 -0.000431 0.000101 5 C 0.001412 -0.002090 -0.000838 -0.000431 -0.002235 0.007724 6 H -0.000189 -0.004683 -0.001113 0.000101 0.007724 0.012608 7 C -0.000174 0.007675 0.001245 0.000095 -0.023501 -0.018316 8 H 0.000103 -0.000581 0.000121 -0.000096 0.005314 -0.001721 9 H -0.000286 -0.001576 -0.001348 0.000220 0.000920 0.005368 10 C -0.000371 -0.003042 -0.000510 0.000127 0.014286 0.003454 11 H -0.000059 0.000059 0.000048 0.000045 0.003164 -0.001741 12 C -0.000065 -0.000262 0.000099 -0.000006 -0.000716 -0.001583 13 H 0.000034 0.000097 -0.000030 -0.000010 -0.000497 0.000311 14 H -0.000044 -0.000176 0.000062 -0.000015 0.000658 -0.000168 15 H -0.000012 0.000052 -0.000017 0.000019 -0.000646 -0.000258 16 O -0.000098 -0.000682 -0.000368 0.000182 -0.000691 0.001810 17 O -0.000082 -0.000805 0.000038 -0.000008 0.002011 -0.000007 18 H 0.000019 0.000200 -0.000093 -0.000005 -0.000835 0.000201 19 O 0.000142 -0.000045 -0.000291 -0.000048 -0.003626 0.011014 20 O 0.000141 0.000934 0.000122 0.000173 -0.002796 -0.013309 7 8 9 10 11 12 1 H -0.000174 0.000103 -0.000286 -0.000371 -0.000059 -0.000065 2 C 0.007675 -0.000581 -0.001576 -0.003042 0.000059 -0.000262 3 H 0.001245 0.000121 -0.001348 -0.000510 0.000048 0.000099 4 H 0.000095 -0.000096 0.000220 0.000127 0.000045 -0.000006 5 C -0.023501 0.005314 0.000920 0.014286 0.003164 -0.000716 6 H -0.018316 -0.001721 0.005368 0.003454 -0.001741 -0.001583 7 C 0.061492 0.009612 -0.031403 -0.004367 0.003769 0.013379 8 H 0.009612 -0.004156 0.002411 -0.008723 -0.001128 0.000395 9 H -0.031403 0.002411 0.015616 0.010418 0.001550 -0.006000 10 C -0.004367 -0.008723 0.010418 0.029193 0.005306 -0.036340 11 H 0.003769 -0.001128 0.001550 0.005306 0.004642 -0.008105 12 C 0.013379 0.000395 -0.006000 -0.036340 -0.008105 0.029313 13 H -0.005363 0.000861 0.000743 0.009963 0.000976 -0.005285 14 H 0.003939 -0.001299 0.001191 0.002922 -0.000124 -0.003237 15 H 0.003789 0.000744 -0.002171 -0.030030 -0.001726 0.016824 16 O -0.003628 0.000455 0.000350 0.001955 0.000383 -0.000416 17 O 0.000257 -0.000927 0.000506 -0.000361 -0.000269 -0.000050 18 H -0.000392 0.000213 0.000000 0.000328 0.000109 -0.000064 19 O -0.024412 0.000043 0.015031 -0.034045 -0.002589 0.010244 20 O 0.014452 0.000577 -0.006905 0.022566 -0.003917 -0.003374 13 14 15 16 17 18 1 H 0.000034 -0.000044 -0.000012 -0.000098 -0.000082 0.000019 2 C 0.000097 -0.000176 0.000052 -0.000682 -0.000805 0.000200 3 H -0.000030 0.000062 -0.000017 -0.000368 0.000038 -0.000093 4 H -0.000010 -0.000015 0.000019 0.000182 -0.000008 -0.000005 5 C -0.000497 0.000658 -0.000646 -0.000691 0.002011 -0.000835 6 H 0.000311 -0.000168 -0.000258 0.001810 -0.000007 0.000201 7 C -0.005363 0.003939 0.003789 -0.003628 0.000257 -0.000392 8 H 0.000861 -0.001299 0.000744 0.000455 -0.000927 0.000213 9 H 0.000743 0.001191 -0.002171 0.000350 0.000506 0.000000 10 C 0.009963 0.002922 -0.030030 0.001955 -0.000361 0.000328 11 H 0.000976 -0.000124 -0.001726 0.000383 -0.000269 0.000109 12 C -0.005285 -0.003237 0.016824 -0.000416 -0.000050 -0.000064 13 H 0.000798 0.002227 -0.003873 -0.000069 0.000114 -0.000010 14 H 0.002227 -0.003780 -0.001023 0.000060 -0.000043 0.000006 15 H -0.003873 -0.001023 0.011528 -0.000083 -0.000029 -0.000019 16 O -0.000069 0.000060 -0.000083 0.000293 -0.000274 0.000186 17 O 0.000114 -0.000043 -0.000029 -0.000274 -0.000174 0.000442 18 H -0.000010 0.000006 -0.000019 0.000186 0.000442 -0.000240 19 O -0.001192 -0.002114 0.011824 -0.000118 0.000137 0.000010 20 O 0.000506 -0.000152 -0.002067 0.000442 -0.000001 -0.000053 19 20 1 H 0.000142 0.000141 2 C -0.000045 0.000934 3 H -0.000291 0.000122 4 H -0.000048 0.000173 5 C -0.003626 -0.002796 6 H 0.011014 -0.013309 7 C -0.024412 0.014452 8 H 0.000043 0.000577 9 H 0.015031 -0.006905 10 C -0.034045 0.022566 11 H -0.002589 -0.003917 12 C 0.010244 -0.003374 13 H -0.001192 0.000506 14 H -0.002114 -0.000152 15 H 0.011824 -0.002067 16 O -0.000118 0.000442 17 O 0.000137 -0.000001 18 H 0.000010 -0.000053 19 O 0.474992 -0.159666 20 O -0.159666 0.853941 Mulliken charges and spin densities: 1 2 1 H 0.227211 -0.000043 2 C -1.241948 0.002368 3 H 0.275134 -0.000418 4 H 0.259086 0.000046 5 C 0.719963 -0.003414 6 H 0.466821 -0.000497 7 C -0.598881 0.008148 8 H 0.303118 0.002217 9 H 0.413444 0.004633 10 C 0.457193 -0.017271 11 H 0.412010 0.000392 12 C -1.162750 0.004750 13 H 0.286870 0.000301 14 H 0.247316 -0.001110 15 H 0.251758 0.002827 16 O -0.534954 -0.000311 17 O -0.303939 0.000475 18 H 0.150166 0.000003 19 O -0.268228 0.295292 20 O -0.359391 0.701613 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.480517 0.001952 5 C 1.186784 -0.003911 7 C 0.117681 0.014997 10 C 0.869203 -0.016878 12 C -0.376806 0.006767 16 O -0.534954 -0.000311 17 O -0.153773 0.000478 19 O -0.268228 0.295292 20 O -0.359391 0.701613 Electronic spatial extent (au): = 1450.8965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9815 Y= 1.8371 Z= 1.6870 Tot= 3.1854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3550 YY= -56.5836 ZZ= -55.1429 XY= -5.3902 XZ= -1.4828 YZ= -1.8303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6721 YY= -2.5564 ZZ= -1.1157 XY= -5.3902 XZ= -1.4828 YZ= -1.8303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4566 YYY= 0.9122 ZZZ= -6.7952 XYY= 6.5654 XXY= 16.7961 XXZ= -12.2581 XZZ= 1.3370 YZZ= 0.4369 YYZ= -0.2010 XYZ= -0.7295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1001.7175 YYYY= -435.9077 ZZZZ= -271.6401 XXXY= 32.3579 XXXZ= -49.8285 YYYX= 9.5305 YYYZ= -0.8599 ZZZX= -14.4512 ZZZY= -4.2233 XXYY= -259.5476 XXZZ= -217.5966 YYZZ= -118.6475 XXYZ= -15.9637 YYXZ= -8.0640 ZZXY= 10.8595 N-N= 4.958074026549D+02 E-N=-2.158598738428D+03 KE= 4.946882126626D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.07994 -0.02853 -0.02667 2 C(13) 0.00123 1.38584 0.49450 0.46227 3 H(1) -0.00001 -0.02740 -0.00978 -0.00914 4 H(1) 0.00000 -0.00582 -0.00208 -0.00194 5 C(13) 0.00113 1.27211 0.45392 0.42433 6 H(1) 0.00041 1.81319 0.64699 0.60482 7 C(13) 0.01036 11.64269 4.15440 3.88358 8 H(1) 0.00096 4.28914 1.53047 1.43070 9 H(1) 0.00002 0.11018 0.03932 0.03675 10 C(13) -0.00958 -10.76711 -3.84197 -3.59152 11 H(1) 0.00121 5.40706 1.92937 1.80360 12 C(13) 0.00272 3.06135 1.09237 1.02116 13 H(1) 0.00010 0.43125 0.15388 0.14385 14 H(1) -0.00012 -0.53577 -0.19118 -0.17871 15 H(1) -0.00007 -0.33402 -0.11919 -0.11142 16 O(17) 0.00044 -0.26796 -0.09561 -0.08938 17 O(17) -0.00018 0.10850 0.03872 0.03619 18 H(1) -0.00001 -0.03246 -0.01158 -0.01083 19 O(17) 0.04232 -25.65562 -9.15456 -8.55779 20 O(17) 0.03819 -23.15295 -8.26155 -7.72299 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001522 -0.001534 0.000013 2 Atom 0.003097 -0.002155 -0.000942 3 Atom 0.001438 -0.000803 -0.000635 4 Atom 0.002150 -0.001160 -0.000990 5 Atom 0.007909 -0.003228 -0.004682 6 Atom 0.015120 -0.007323 -0.007796 7 Atom 0.017189 -0.009495 -0.007694 8 Atom 0.000028 0.002343 -0.002371 9 Atom -0.000841 -0.003599 0.004439 10 Atom 0.000244 0.010040 -0.010284 11 Atom -0.004093 0.011843 -0.007749 12 Atom -0.007096 0.011713 -0.004617 13 Atom -0.002311 0.004533 -0.002222 14 Atom -0.003752 0.003953 -0.000201 15 Atom -0.002604 0.007408 -0.004804 16 Atom 0.003568 -0.001252 -0.002315 17 Atom 0.000781 0.000922 -0.001703 18 Atom 0.001170 -0.000350 -0.000820 19 Atom 0.388566 -0.434626 0.046061 20 Atom 0.763336 -0.866807 0.103470 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000143 0.002194 -0.000145 2 Atom -0.000119 0.002747 -0.000179 3 Atom 0.000729 0.001165 0.000399 4 Atom -0.000162 0.000798 0.000065 5 Atom 0.005553 0.003580 0.002144 6 Atom 0.001244 0.004736 0.001415 7 Atom 0.009881 0.013954 0.005146 8 Atom 0.003487 0.001812 0.002076 9 Atom 0.003238 0.006602 0.003434 10 Atom 0.007496 0.002180 0.002916 11 Atom 0.010433 -0.004051 -0.006226 12 Atom -0.001848 -0.000714 0.006678 13 Atom 0.000699 0.000005 0.001023 14 Atom -0.001638 -0.001018 0.005361 15 Atom -0.005011 0.000076 0.000440 16 Atom 0.002353 -0.001371 -0.000493 17 Atom 0.002186 0.000007 0.000785 18 Atom 0.001005 -0.000321 -0.000111 19 Atom -0.633489 1.055329 -0.597704 20 Atom -1.198928 1.906008 -1.033333 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 -0.845 -0.301 -0.282 -0.4163 0.6539 0.6317 1 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.4070 0.7553 -0.5137 Bcc 0.0031 1.652 0.590 0.551 0.8131 -0.0432 0.5806 Baa -0.0024 -0.320 -0.114 -0.107 -0.3972 0.4296 0.8110 2 C(13) Bbb -0.0021 -0.283 -0.101 -0.094 0.2168 0.9026 -0.3719 Bcc 0.0045 0.603 0.215 0.201 0.8917 -0.0281 0.4517 Baa -0.0012 -0.632 -0.226 -0.211 -0.2889 -0.3710 0.8826 3 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 -0.3836 0.8895 0.2483 Bcc 0.0022 1.169 0.417 0.390 0.8771 0.2669 0.3993 Baa -0.0013 -0.680 -0.243 -0.227 -0.1967 -0.6789 0.7074 4 H(1) Bbb -0.0011 -0.572 -0.204 -0.191 -0.1285 0.7331 0.6679 Bcc 0.0023 1.252 0.447 0.418 0.9720 -0.0405 0.2315 Baa -0.0062 -0.838 -0.299 -0.279 0.0705 -0.6612 0.7469 5 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 -0.4483 0.6479 0.6158 Bcc 0.0113 1.513 0.540 0.505 0.8911 0.3783 0.2508 Baa -0.0094 -5.014 -1.789 -1.672 -0.1398 -0.4994 0.8550 6 H(1) Bbb -0.0068 -3.606 -1.287 -1.203 -0.1529 0.8640 0.4796 Bcc 0.0162 8.620 3.076 2.875 0.9783 0.0637 0.1972 Baa -0.0142 -1.911 -0.682 -0.637 -0.2613 -0.4057 0.8759 7 C(13) Bbb -0.0126 -1.692 -0.604 -0.564 -0.4167 0.8659 0.2767 Bcc 0.0268 3.603 1.285 1.202 0.8707 0.2927 0.3953 Baa -0.0034 -1.793 -0.640 -0.598 -0.3950 -0.0912 0.9142 8 H(1) Bbb -0.0024 -1.293 -0.461 -0.431 0.7263 -0.6403 0.2499 Bcc 0.0058 3.086 1.101 1.029 0.5626 0.7627 0.3192 Baa -0.0060 -3.175 -1.133 -1.059 0.7306 -0.6335 -0.2548 9 H(1) Bbb -0.0045 -2.404 -0.858 -0.802 0.4120 0.7066 -0.5753 Bcc 0.0105 5.580 1.991 1.861 0.5445 0.3153 0.7772 Baa -0.0108 -1.455 -0.519 -0.485 -0.1331 -0.0900 0.9870 10 C(13) Bbb -0.0038 -0.506 -0.181 -0.169 0.8701 -0.4875 0.0729 Bcc 0.0146 1.962 0.700 0.654 0.4746 0.8685 0.1432 Baa -0.0104 -5.548 -1.980 -1.851 0.6236 -0.0747 0.7782 11 H(1) Bbb -0.0086 -4.609 -1.645 -1.537 0.6497 -0.5040 -0.5691 Bcc 0.0190 10.157 3.624 3.388 0.4347 0.8605 -0.2657 Baa -0.0073 -0.978 -0.349 -0.326 0.9804 0.0267 0.1952 12 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 -0.1741 -0.3463 0.9218 Bcc 0.0143 1.916 0.684 0.639 -0.0922 0.9377 0.3349 Baa -0.0025 -1.320 -0.471 -0.440 0.7130 -0.1704 0.6801 13 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.6943 -0.0366 0.7187 Bcc 0.0048 2.535 0.905 0.846 0.0975 0.9847 0.1444 Baa -0.0041 -2.188 -0.781 -0.730 0.9245 0.3229 -0.2026 14 H(1) Bbb -0.0038 -2.050 -0.731 -0.684 0.3447 -0.4817 0.8057 Bcc 0.0079 4.238 1.512 1.414 -0.1626 0.8147 0.5566 Baa -0.0050 -2.665 -0.951 -0.889 -0.5511 -0.2509 0.7958 15 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 0.7417 0.2897 0.6050 Bcc 0.0095 5.066 1.808 1.690 -0.3823 0.9236 0.0264 Baa -0.0026 0.190 0.068 0.063 0.2366 -0.0570 0.9699 16 O(17) Bbb -0.0022 0.159 0.057 0.053 -0.3455 0.9281 0.1388 Bcc 0.0048 -0.349 -0.125 -0.116 0.9081 0.3679 -0.1999 Baa -0.0021 0.154 0.055 0.051 0.3385 -0.4540 0.8242 17 O(17) Bbb -0.0010 0.070 0.025 0.024 0.6501 -0.5204 -0.5537 Bcc 0.0031 -0.225 -0.080 -0.075 0.6802 0.7233 0.1190 Baa -0.0009 -0.481 -0.172 -0.160 0.3761 -0.5332 0.7578 18 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 -0.2626 0.7230 0.6390 Bcc 0.0017 0.915 0.326 0.305 0.8886 0.4394 -0.1319 Baa -0.8742 63.256 22.571 21.100 -0.4354 0.4403 0.7852 19 O(17) Bbb -0.7754 56.106 20.020 18.715 0.5681 0.8110 -0.1398 Bcc 1.6496 -119.363 -42.592 -39.815 0.6984 -0.3853 0.6032 Baa -1.5247 110.324 39.366 36.800 -0.1426 0.7517 0.6440 20 O(17) Bbb -1.4887 107.718 38.437 35.931 0.6923 0.5407 -0.4778 Bcc 3.0133 -218.042 -77.803 -72.731 0.7074 -0.3777 0.5975 --------------------------------------------------------------------------------- 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 0.000837497 0.002202114 -0.003358650 2 6 -0.000799961 0.000211057 -0.000547568 3 1 -0.001997671 -0.002709720 -0.001637109 4 1 -0.003119490 0.002382545 0.001416343 5 6 0.001424482 0.002507093 -0.004146682 6 1 0.000995473 0.002756384 0.001652473 7 6 -0.000186418 0.000103403 -0.000705121 8 1 -0.001332636 -0.003214260 -0.000798863 9 1 0.000925199 0.001102506 -0.003516401 10 6 -0.002267889 -0.005274917 0.001277548 11 1 -0.000407517 0.000054126 0.003032603 12 6 0.000918968 -0.000284858 -0.000271188 13 1 -0.001441627 -0.003803492 0.000325767 14 1 0.001475066 -0.000039413 -0.003570021 15 1 0.003580318 -0.000512685 0.002010584 16 8 0.004236215 0.011956501 0.010319022 17 8 0.003133767 -0.017083992 -0.006587906 18 1 -0.010728573 0.001381502 0.004615710 19 8 0.008491429 -0.007099091 -0.013787008 20 8 -0.003736631 0.015365197 0.014276470 ------------------------------------------------------------------- Cartesian Forces: Max 0.017083992 RMS 0.005361430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021245904 RMS 0.003915833 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 --- 0.00315 0.00360 0.00403 0.00433 0.00475 Eigenvalues --- 0.00628 0.01158 0.03361 0.03742 0.03910 Eigenvalues --- 0.04565 0.04791 0.05056 0.05545 0.05591 Eigenvalues --- 0.05704 0.05775 0.07763 0.07776 0.08608 Eigenvalues --- 0.12405 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16625 0.17502 Eigenvalues --- 0.19136 0.20354 0.21966 0.25000 0.25000 Eigenvalues --- 0.29046 0.29361 0.29665 0.30175 0.33912 Eigenvalues --- 0.33982 0.34069 0.34106 0.34111 0.34169 Eigenvalues --- 0.34190 0.34233 0.34280 0.34491 0.34524 Eigenvalues --- 0.36330 0.39539 0.52687 0.61020 RFO step: Lambda=-3.75119542D-03 EMin= 3.14644949D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03793966 RMS(Int)= 0.00143626 Iteration 2 RMS(Cart)= 0.00138221 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07152 -0.00406 0.00000 -0.01178 -0.01178 2.05974 R2 2.06939 -0.00368 0.00000 -0.01062 -0.01062 2.05877 R3 2.07046 -0.00414 0.00000 -0.01199 -0.01199 2.05847 R4 2.88637 -0.00683 0.00000 -0.02272 -0.02272 2.86365 R5 2.07361 -0.00329 0.00000 -0.00958 -0.00958 2.06403 R6 2.89906 -0.00705 0.00000 -0.02395 -0.02395 2.87512 R7 2.72185 -0.00974 0.00000 -0.02441 -0.02441 2.69744 R8 2.07214 -0.00356 0.00000 -0.01034 -0.01034 2.06180 R9 2.07478 -0.00379 0.00000 -0.01104 -0.01104 2.06374 R10 2.89256 -0.00744 0.00000 -0.02503 -0.02503 2.86753 R11 2.06510 -0.00303 0.00000 -0.00868 -0.00868 2.05642 R12 2.87615 -0.00661 0.00000 -0.02165 -0.02165 2.85450 R13 2.79755 -0.00946 0.00000 -0.02711 -0.02711 2.77045 R14 2.07010 -0.00404 0.00000 -0.01170 -0.01170 2.05840 R15 2.07143 -0.00380 0.00000 -0.01103 -0.01103 2.06040 R16 2.06859 -0.00411 0.00000 -0.01185 -0.01185 2.05674 R17 2.76868 -0.01752 0.00000 -0.04773 -0.04773 2.72095 R18 1.83947 -0.01174 0.00000 -0.02212 -0.02212 1.81735 R19 2.50142 -0.02125 0.00000 -0.03461 -0.03461 2.46682 A1 1.88758 0.00064 0.00000 0.00334 0.00333 1.89090 A2 1.88591 0.00060 0.00000 0.00471 0.00471 1.89062 A3 1.92042 -0.00053 0.00000 -0.00303 -0.00303 1.91739 A4 1.89907 0.00060 0.00000 0.00326 0.00325 1.90232 A5 1.94285 -0.00084 0.00000 -0.00563 -0.00564 1.93721 A6 1.92663 -0.00040 0.00000 -0.00217 -0.00218 1.92445 A7 1.91620 0.00046 0.00000 0.00471 0.00472 1.92093 A8 1.97335 -0.00084 0.00000 -0.00754 -0.00757 1.96579 A9 1.96217 -0.00020 0.00000 -0.00418 -0.00422 1.95795 A10 1.91732 0.00006 0.00000 0.00134 0.00136 1.91867 A11 1.74435 0.00028 0.00000 0.00905 0.00906 1.75340 A12 1.93697 0.00040 0.00000 -0.00112 -0.00118 1.93579 A13 1.89216 0.00054 0.00000 0.00252 0.00252 1.89468 A14 1.91028 0.00033 0.00000 -0.00011 -0.00012 1.91016 A15 1.99847 -0.00163 0.00000 -0.00857 -0.00858 1.98989 A16 1.86620 -0.00009 0.00000 0.00399 0.00398 1.87019 A17 1.89466 0.00039 0.00000 0.00140 0.00140 1.89606 A18 1.89758 0.00055 0.00000 0.00161 0.00159 1.89917 A19 1.93754 0.00021 0.00000 -0.00098 -0.00099 1.93656 A20 1.98407 -0.00103 0.00000 -0.00662 -0.00662 1.97745 A21 1.89422 -0.00003 0.00000 -0.00088 -0.00088 1.89334 A22 1.95264 0.00035 0.00000 0.00217 0.00215 1.95479 A23 1.84596 -0.00004 0.00000 0.00372 0.00371 1.84967 A24 1.84046 0.00063 0.00000 0.00353 0.00352 1.84398 A25 1.91107 -0.00052 0.00000 -0.00333 -0.00333 1.90773 A26 1.94067 -0.00075 0.00000 -0.00491 -0.00492 1.93575 A27 1.93483 -0.00041 0.00000 -0.00203 -0.00203 1.93279 A28 1.88998 0.00053 0.00000 0.00226 0.00225 1.89223 A29 1.89169 0.00056 0.00000 0.00408 0.00408 1.89576 A30 1.89439 0.00066 0.00000 0.00431 0.00430 1.89869 A31 1.89215 -0.00285 0.00000 -0.01124 -0.01124 1.88092 A32 1.74221 -0.00076 0.00000 -0.00465 -0.00465 1.73757 A33 1.97180 -0.00393 0.00000 -0.01549 -0.01549 1.95630 D1 -1.04194 0.00015 0.00000 0.00315 0.00315 -1.03879 D2 1.10588 -0.00003 0.00000 0.00306 0.00305 1.10892 D3 -2.96712 -0.00035 0.00000 -0.00824 -0.00823 -2.97535 D4 -3.13425 0.00023 0.00000 0.00459 0.00459 -3.12966 D5 -0.98643 0.00006 0.00000 0.00450 0.00449 -0.98195 D6 1.22375 -0.00026 0.00000 -0.00680 -0.00679 1.21696 D7 1.03801 0.00030 0.00000 0.00570 0.00570 1.04371 D8 -3.09736 0.00013 0.00000 0.00561 0.00560 -3.09176 D9 -0.88718 -0.00019 0.00000 -0.00569 -0.00568 -0.89286 D10 1.16724 -0.00011 0.00000 -0.01256 -0.01255 1.15468 D11 -0.86248 -0.00048 0.00000 -0.01867 -0.01866 -0.88114 D12 -2.99790 -0.00029 0.00000 -0.01462 -0.01462 -3.01252 D13 -2.96875 -0.00006 0.00000 -0.01079 -0.01078 -2.97953 D14 1.28472 -0.00043 0.00000 -0.01689 -0.01689 1.26783 D15 -0.85070 -0.00025 0.00000 -0.01285 -0.01285 -0.86355 D16 -1.05625 0.00051 0.00000 0.00013 0.00012 -1.05612 D17 -3.08596 0.00014 0.00000 -0.00598 -0.00598 -3.09194 D18 1.06180 0.00033 0.00000 -0.00194 -0.00195 1.05986 D19 -1.13909 0.00054 0.00000 0.00890 0.00889 -1.13020 D20 3.11301 -0.00006 0.00000 0.00018 0.00018 3.11319 D21 1.09048 -0.00043 0.00000 -0.00555 -0.00556 1.08493 D22 -0.68844 -0.00022 0.00000 -0.01351 -0.01351 -0.70195 D23 -2.90816 -0.00002 0.00000 -0.01024 -0.01024 -2.91840 D24 1.33321 -0.00017 0.00000 -0.01009 -0.01009 1.32312 D25 1.42824 -0.00032 0.00000 -0.01498 -0.01497 1.41327 D26 -0.79148 -0.00013 0.00000 -0.01171 -0.01171 -0.80318 D27 -2.83330 -0.00028 0.00000 -0.01155 -0.01155 -2.84485 D28 -2.83074 0.00007 0.00000 -0.00863 -0.00862 -2.83937 D29 1.23273 0.00027 0.00000 -0.00536 -0.00536 1.22737 D30 -0.80910 0.00012 0.00000 -0.00520 -0.00520 -0.81430 D31 1.11711 -0.00011 0.00000 -0.00217 -0.00217 1.11494 D32 -0.97070 0.00004 0.00000 0.00025 0.00025 -0.97045 D33 -3.07980 -0.00001 0.00000 -0.00051 -0.00051 -3.08031 D34 -1.09473 0.00017 0.00000 0.00283 0.00284 -1.09189 D35 3.10065 0.00032 0.00000 0.00525 0.00526 3.10590 D36 0.99155 0.00027 0.00000 0.00449 0.00449 0.99604 D37 -3.09320 -0.00031 0.00000 -0.00463 -0.00463 -3.09783 D38 1.10218 -0.00016 0.00000 -0.00221 -0.00222 1.09996 D39 -1.00692 -0.00020 0.00000 -0.00297 -0.00298 -1.00990 D40 -1.57733 -0.00021 0.00000 0.01283 0.01283 -1.56450 D41 0.50281 0.00000 0.00000 0.01324 0.01324 0.51605 D42 2.57397 0.00067 0.00000 0.01913 0.01914 2.59311 D43 2.12377 -0.00103 0.00000 -0.12782 -0.12782 1.99596 Item Value Threshold Converged? Maximum Force 0.021246 0.000450 NO RMS Force 0.003916 0.000300 NO Maximum Displacement 0.211561 0.001800 NO RMS Displacement 0.038035 0.001200 NO Predicted change in Energy=-1.930709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.829244 -1.407933 2.006197 2 6 0 2.192315 -0.854189 1.140415 3 1 0 2.641420 0.074389 1.491071 4 1 0 2.956405 -1.453222 0.646558 5 6 0 1.046023 -0.577367 0.188704 6 1 0 0.599646 -1.517214 -0.143583 7 6 0 -0.021957 0.315592 0.802577 8 1 0 0.407953 1.303644 0.973853 9 1 0 -0.312610 -0.082545 1.777080 10 6 0 -1.265174 0.469513 -0.053765 11 1 0 -1.003637 0.567506 -1.105523 12 6 0 -2.175442 1.582575 0.409083 13 1 0 -1.657041 2.535626 0.311928 14 1 0 -2.454950 1.447472 1.454270 15 1 0 -3.080640 1.616279 -0.194284 16 8 0 1.496615 -0.049176 -1.058502 17 8 0 2.090817 1.237042 -0.802018 18 1 0 3.002507 1.041535 -1.037528 19 8 0 -2.057565 -0.759389 0.052252 20 8 0 -1.723740 -1.638350 -0.853293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089969 0.000000 3 H 1.766993 1.089455 0.000000 4 H 1.766681 1.089297 1.773700 0.000000 5 C 2.146289 1.515378 2.160147 2.150887 0.000000 6 H 2.478993 2.150546 3.061721 2.486510 1.092237 7 C 2.801105 2.526959 2.761482 3.467519 1.521446 8 H 3.230859 2.804983 2.601337 3.768559 2.135835 9 H 2.529167 2.697300 2.971989 3.720658 2.147945 10 C 4.164573 3.890049 4.219492 4.691385 2.548799 11 H 4.648696 4.156869 4.502433 4.778605 2.680832 12 C 5.247039 5.054697 5.162120 5.967270 3.884810 13 H 5.529591 5.195649 5.091643 6.107927 4.124616 14 H 5.178057 5.195500 5.278229 6.192672 4.237740 15 H 6.172109 5.974001 6.161154 6.824571 4.689148 16 O 3.368864 2.442801 2.797529 2.647558 1.427425 17 O 3.866573 2.855976 2.629294 3.175711 2.316291 18 H 4.079302 2.998936 2.731221 3.010330 2.819986 19 O 4.398385 4.388002 4.984561 5.096519 3.111914 20 O 4.566559 4.463772 5.242531 4.918087 3.143728 6 7 8 9 10 6 H 0.000000 7 C 2.154249 0.000000 8 H 3.040172 1.091056 0.000000 9 H 2.565040 1.092085 1.756674 0.000000 10 C 2.726298 1.517432 2.133337 2.136385 0.000000 11 H 2.800340 2.160555 2.618833 3.034713 1.088209 12 C 4.197052 2.529343 2.659078 2.848541 1.510538 13 H 4.661077 2.800497 2.494018 3.287702 2.134506 14 H 4.546763 2.761396 2.906493 2.652316 2.155491 15 H 4.833824 3.470023 3.692231 3.799246 2.151915 16 O 1.948530 2.429554 2.673158 3.363768 2.984294 17 O 3.200478 2.808489 2.447486 3.764242 3.523018 18 H 3.622165 3.613912 3.293336 4.491723 4.416797 19 O 2.770094 2.421213 3.344284 2.545195 1.466057 20 O 2.432382 3.075038 4.066682 3.366107 2.300568 11 12 13 14 15 11 H 0.000000 12 C 2.167377 0.000000 13 H 2.511891 1.089259 0.000000 14 H 3.071350 1.090318 1.767961 0.000000 15 H 2.498844 1.088380 1.768639 1.771360 0.000000 16 O 2.575610 4.277899 4.301723 4.916182 4.946906 17 O 3.180572 4.448272 4.119907 5.079283 5.220836 18 H 4.034664 5.403384 5.075896 6.013126 6.168149 19 O 2.052282 2.371923 3.329411 2.644580 2.598319 20 O 2.334089 3.488838 4.334082 3.921966 3.587211 16 17 18 19 20 16 O 0.000000 17 O 1.439867 0.000000 18 H 1.859516 0.961700 0.000000 19 O 3.790828 4.682370 5.480445 0.000000 20 O 3.596981 4.777170 5.436280 1.305383 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 1.836598 -1.355793 2.037959 2 6 0 2.196681 -0.816145 1.162088 3 1 0 2.638257 0.122419 1.495287 4 1 0 2.965972 -1.418792 0.680864 5 6 0 1.049661 -0.566475 0.203767 6 1 0 0.610873 -1.515930 -0.110845 7 6 0 -0.025902 0.330048 0.798920 8 1 0 0.396281 1.324459 0.951599 9 1 0 -0.314898 -0.051378 1.780574 10 6 0 -1.269047 0.457949 -0.061795 11 1 0 -1.006787 0.537581 -1.114923 12 6 0 -2.188357 1.572806 0.378304 13 1 0 -1.677045 2.527709 0.263389 14 1 0 -2.468298 1.455809 1.425556 15 1 0 -3.092938 1.587971 -0.226737 16 8 0 1.497991 -0.059080 -1.052853 17 8 0 2.082085 1.236328 -0.820542 18 1 0 2.995557 1.043232 -1.051084 19 8 0 -2.052267 -0.774654 0.066970 20 8 0 -1.710534 -1.668392 -0.820992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2558443 1.0156170 0.9020032 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 501.8939818374 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 = 501.8820253843 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010013 -0.000169 -0.004146 Ang= 1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.865523515 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0057 = 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 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 0.000373134 0.000099514 0.000030626 2 6 0.000317887 -0.000810070 0.000484931 3 1 -0.000037427 -0.000075885 0.000341654 4 1 0.000267409 -0.000193482 0.000220237 5 6 0.000057142 -0.001016562 -0.002270793 6 1 -0.000076549 -0.000158557 0.000978495 7 6 -0.000057550 0.000137795 0.000324543 8 1 0.000063434 -0.000292920 0.000145671 9 1 -0.000132559 0.000144479 0.000059111 10 6 -0.002840607 -0.001603146 0.001843207 11 1 -0.000008212 0.000248261 -0.000018181 12 6 0.000043397 0.000979180 -0.000267335 13 1 -0.000249189 0.000079984 0.000108195 14 1 -0.000019310 0.000076712 0.000052514 15 1 -0.000148195 0.000255332 0.000135078 16 8 0.000514718 0.005488614 0.003459998 17 8 0.000455335 -0.005814894 -0.004200434 18 1 0.000384319 0.002503595 0.000615748 19 8 0.003339453 -0.001100743 -0.005055687 20 8 -0.002246629 0.001052793 0.003012421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814894 RMS 0.001723299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007105529 RMS 0.001218597 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= -1.86D-03 DEPred=-1.93D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1480D-01 Trust test= 9.62D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00361 0.00403 0.00447 0.00475 Eigenvalues --- 0.00630 0.01158 0.03413 0.03864 0.03936 Eigenvalues --- 0.04559 0.04821 0.05091 0.05593 0.05627 Eigenvalues --- 0.05731 0.05810 0.07705 0.07717 0.08519 Eigenvalues --- 0.12344 0.15654 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.16565 0.17331 Eigenvalues --- 0.19036 0.20272 0.22010 0.23639 0.25064 Eigenvalues --- 0.29152 0.29515 0.29960 0.31107 0.33924 Eigenvalues --- 0.33994 0.34070 0.34104 0.34134 0.34172 Eigenvalues --- 0.34215 0.34257 0.34314 0.34483 0.35096 Eigenvalues --- 0.36430 0.41890 0.52769 0.58233 RFO step: Lambda=-6.03359379D-04 EMin= 3.14382655D-03 Quartic linear search produced a step of -0.02700. Iteration 1 RMS(Cart)= 0.01928809 RMS(Int)= 0.00019574 Iteration 2 RMS(Cart)= 0.00023046 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 -0.00015 0.00032 -0.00264 -0.00233 2.05742 R2 2.05877 0.00003 0.00029 -0.00191 -0.00163 2.05715 R3 2.05847 0.00019 0.00032 -0.00170 -0.00138 2.05709 R4 2.86365 0.00155 0.00061 0.00080 0.00141 2.86506 R5 2.06403 -0.00013 0.00026 -0.00217 -0.00191 2.06211 R6 2.87512 0.00171 0.00065 0.00120 0.00184 2.87696 R7 2.69744 0.00134 0.00066 -0.00129 -0.00063 2.69681 R8 2.06180 -0.00022 0.00028 -0.00257 -0.00229 2.05951 R9 2.06374 0.00004 0.00030 -0.00198 -0.00168 2.06206 R10 2.86753 0.00185 0.00068 0.00141 0.00208 2.86961 R11 2.05642 0.00004 0.00023 -0.00153 -0.00129 2.05513 R12 2.85450 0.00126 0.00058 -0.00003 0.00056 2.85506 R13 2.77045 -0.00070 0.00073 -0.00706 -0.00633 2.76412 R14 2.05840 -0.00006 0.00032 -0.00237 -0.00205 2.05635 R15 2.06040 0.00005 0.00030 -0.00194 -0.00165 2.05876 R16 2.05674 0.00006 0.00032 -0.00207 -0.00175 2.05499 R17 2.72095 -0.00325 0.00129 -0.01766 -0.01637 2.70459 R18 1.81735 -0.00030 0.00060 -0.00470 -0.00410 1.81324 R19 2.46682 -0.00337 0.00093 -0.01187 -0.01094 2.45588 A1 1.89090 -0.00037 -0.00009 -0.00268 -0.00277 1.88814 A2 1.89062 -0.00037 -0.00013 -0.00132 -0.00145 1.88916 A3 1.91739 0.00035 0.00008 0.00102 0.00110 1.91849 A4 1.90232 -0.00017 -0.00009 0.00056 0.00047 1.90279 A5 1.93721 0.00014 0.00015 -0.00025 -0.00010 1.93711 A6 1.92445 0.00040 0.00006 0.00255 0.00260 1.92706 A7 1.92093 -0.00028 -0.00013 -0.00719 -0.00735 1.91358 A8 1.96579 -0.00001 0.00020 -0.00062 -0.00046 1.96533 A9 1.95795 -0.00003 0.00011 0.00326 0.00336 1.96131 A10 1.91867 -0.00032 -0.00004 -0.00700 -0.00707 1.91160 A11 1.75340 0.00013 -0.00024 0.00454 0.00433 1.75773 A12 1.93579 0.00050 0.00003 0.00703 0.00706 1.94285 A13 1.89468 -0.00068 -0.00007 -0.00281 -0.00288 1.89180 A14 1.91016 -0.00041 0.00000 -0.00050 -0.00050 1.90966 A15 1.98989 0.00189 0.00023 0.00783 0.00806 1.99796 A16 1.87019 0.00021 -0.00011 -0.00219 -0.00231 1.86788 A17 1.89606 -0.00042 -0.00004 -0.00087 -0.00091 1.89515 A18 1.89917 -0.00067 -0.00004 -0.00203 -0.00208 1.89709 A19 1.93656 0.00006 0.00003 -0.00260 -0.00260 1.93396 A20 1.97745 -0.00059 0.00018 -0.00341 -0.00326 1.97419 A21 1.89334 0.00067 0.00002 0.00696 0.00698 1.90033 A22 1.95479 -0.00001 -0.00006 -0.00406 -0.00414 1.95065 A23 1.84967 -0.00028 -0.00010 -0.00044 -0.00053 1.84914 A24 1.84398 0.00022 -0.00010 0.00464 0.00455 1.84853 A25 1.90773 0.00031 0.00009 0.00128 0.00137 1.90910 A26 1.93575 -0.00005 0.00013 -0.00143 -0.00130 1.93445 A27 1.93279 0.00040 0.00005 0.00225 0.00230 1.93509 A28 1.89223 -0.00019 -0.00006 -0.00114 -0.00120 1.89103 A29 1.89576 -0.00031 -0.00011 -0.00067 -0.00078 1.89498 A30 1.89869 -0.00019 -0.00012 -0.00036 -0.00048 1.89822 A31 1.88092 0.00711 0.00030 0.02545 0.02576 1.90667 A32 1.73757 0.00471 0.00013 0.02762 0.02775 1.76531 A33 1.95630 0.00484 0.00042 0.01586 0.01628 1.97258 D1 -1.03879 0.00018 -0.00009 0.01159 0.01150 -1.02729 D2 1.10892 -0.00045 -0.00008 -0.00318 -0.00326 1.10567 D3 -2.97535 0.00020 0.00022 0.00846 0.00868 -2.96667 D4 -3.12966 0.00033 -0.00012 0.01443 0.01429 -3.11536 D5 -0.98195 -0.00030 -0.00012 -0.00035 -0.00046 -0.98241 D6 1.21696 0.00035 0.00018 0.01129 0.01148 1.22844 D7 1.04371 0.00019 -0.00015 0.01218 0.01202 1.05573 D8 -3.09176 -0.00044 -0.00015 -0.00259 -0.00273 -3.09450 D9 -0.89286 0.00021 0.00015 0.00905 0.00920 -0.88365 D10 1.15468 0.00008 0.00034 -0.01004 -0.00970 1.14499 D11 -0.88114 0.00044 0.00050 -0.00555 -0.00505 -0.88619 D12 -3.01252 0.00029 0.00039 -0.00800 -0.00761 -3.02013 D13 -2.97953 -0.00053 0.00029 -0.02490 -0.02460 -3.00413 D14 1.26783 -0.00017 0.00046 -0.02042 -0.01995 1.24788 D15 -0.86355 -0.00031 0.00035 -0.02287 -0.02251 -0.88606 D16 -1.05612 -0.00029 0.00000 -0.01956 -0.01957 -1.07570 D17 -3.09194 0.00008 0.00016 -0.01508 -0.01493 -3.10687 D18 1.05986 -0.00007 0.00005 -0.01753 -0.01749 1.04237 D19 -1.13020 -0.00009 -0.00024 0.00580 0.00555 -1.12465 D20 3.11319 0.00017 0.00000 0.01027 0.01027 3.12346 D21 1.08493 0.00028 0.00015 0.01314 0.01329 1.09822 D22 -0.70195 -0.00011 0.00036 -0.00669 -0.00632 -0.70827 D23 -2.91840 0.00033 0.00028 0.00370 0.00397 -2.91442 D24 1.32312 -0.00003 0.00027 -0.00457 -0.00430 1.31881 D25 1.41327 -0.00004 0.00040 -0.00572 -0.00531 1.40795 D26 -0.80318 0.00040 0.00032 0.00467 0.00498 -0.79820 D27 -2.84485 0.00004 0.00031 -0.00361 -0.00330 -2.84815 D28 -2.83937 -0.00038 0.00023 -0.00991 -0.00967 -2.84904 D29 1.22737 0.00006 0.00014 0.00048 0.00062 1.22799 D30 -0.81430 -0.00030 0.00014 -0.00780 -0.00766 -0.82195 D31 1.11494 -0.00038 0.00006 -0.00635 -0.00629 1.10865 D32 -0.97045 -0.00032 -0.00001 -0.00488 -0.00488 -0.97533 D33 -3.08031 -0.00032 0.00001 -0.00497 -0.00495 -3.08526 D34 -1.09189 0.00003 -0.00008 0.00338 0.00330 -1.08860 D35 3.10590 0.00009 -0.00014 0.00485 0.00470 3.11061 D36 0.99604 0.00009 -0.00012 0.00476 0.00463 1.00067 D37 -3.09783 0.00025 0.00013 0.00325 0.00337 -3.09446 D38 1.09996 0.00031 0.00006 0.00472 0.00478 1.10474 D39 -1.00990 0.00031 0.00008 0.00462 0.00470 -1.00520 D40 -1.56450 -0.00020 -0.00035 -0.00178 -0.00212 -1.56662 D41 0.51605 0.00006 -0.00036 -0.00150 -0.00185 0.51420 D42 2.59311 0.00002 -0.00052 -0.00412 -0.00465 2.58847 D43 1.99596 0.00006 0.00345 -0.01716 -0.01370 1.98225 Item Value Threshold Converged? Maximum Force 0.007106 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.088537 0.001800 NO RMS Displacement 0.019305 0.001200 NO Predicted change in Energy=-3.044052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.833188 -1.398913 2.016363 2 6 0 2.195225 -0.845243 1.151650 3 1 0 2.635204 0.085906 1.504379 4 1 0 2.966141 -1.439832 0.664688 5 6 0 1.050860 -0.576645 0.194089 6 1 0 0.609515 -1.522424 -0.124475 7 6 0 -0.027387 0.308092 0.804326 8 1 0 0.399265 1.294323 0.986206 9 1 0 -0.322398 -0.096105 1.774019 10 6 0 -1.269532 0.468993 -0.054238 11 1 0 -1.002604 0.583373 -1.102273 12 6 0 -2.176505 1.581425 0.417475 13 1 0 -1.654594 2.532653 0.334431 14 1 0 -2.459396 1.435279 1.459353 15 1 0 -3.079378 1.627783 -0.186866 16 8 0 1.500026 -0.058663 -1.057521 17 8 0 2.102578 1.222642 -0.848870 18 1 0 3.016803 1.036364 -1.072894 19 8 0 -2.063074 -0.757067 0.026892 20 8 0 -1.743747 -1.630153 -0.881238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088738 0.000000 3 H 1.763532 1.088595 0.000000 4 H 1.764166 1.088567 1.772704 0.000000 5 C 2.146822 1.516126 2.160088 2.152871 0.000000 6 H 2.468971 2.145121 3.056683 2.486621 1.091223 7 C 2.800829 2.528008 2.762035 3.469286 1.522420 8 H 3.220385 2.798319 2.593878 3.764018 2.133670 9 H 2.530334 2.699440 2.975440 3.721653 2.147774 10 C 4.171730 3.896912 4.221730 4.701212 2.557195 11 H 4.658011 4.165000 4.502862 4.792332 2.691266 12 C 5.245617 5.053688 5.154657 5.969582 3.888837 13 H 5.518218 5.186438 5.075206 6.102532 4.123943 14 H 5.173895 5.192395 5.270464 6.191463 4.239178 15 H 6.176440 5.977368 6.155822 6.832547 4.697180 16 O 3.369871 2.445904 2.805863 2.650118 1.427089 17 O 3.892902 2.878683 2.667142 3.182039 2.330517 18 H 4.107923 3.027215 2.773324 3.025443 2.841122 19 O 4.421632 4.405221 4.996739 5.115267 3.123635 20 O 4.609125 4.501580 5.273637 4.960762 3.174278 6 7 8 9 10 6 H 0.000000 7 C 2.149210 0.000000 8 H 3.035109 1.089846 0.000000 9 H 2.550907 1.091197 1.753493 0.000000 10 C 2.738886 1.518533 2.132739 2.135163 0.000000 11 H 2.826553 2.159154 2.613892 3.032726 1.087525 12 C 4.205889 2.527793 2.653389 2.844650 1.510833 13 H 4.666951 2.795939 2.485278 3.279867 2.134954 14 H 4.546948 2.759399 2.900979 2.647813 2.154169 15 H 4.851354 3.469682 3.686224 3.797078 2.153120 16 O 1.950944 2.435975 2.686833 3.367529 2.992566 17 O 3.207706 2.847141 2.504780 3.807775 3.545498 18 H 3.638947 3.649853 3.340351 4.531850 4.442098 19 O 2.784137 2.425487 3.345385 2.553288 1.462708 20 O 2.474296 3.089306 4.078285 3.379931 2.305477 11 12 13 14 15 11 H 0.000000 12 C 2.164205 0.000000 13 H 2.507768 1.088174 0.000000 14 H 3.067559 1.089447 1.765611 0.000000 15 H 2.498350 1.087454 1.766508 1.769597 0.000000 16 O 2.584061 4.287468 4.313244 4.923773 4.957124 17 O 3.180414 4.476930 4.151225 5.117100 5.239757 18 H 4.044959 5.430353 5.103077 6.046500 6.188557 19 O 2.048509 2.373597 3.329218 2.648659 2.601168 20 O 2.344749 3.491156 4.337598 3.922677 3.588901 16 17 18 19 20 16 O 0.000000 17 O 1.431205 0.000000 18 H 1.870811 0.959528 0.000000 19 O 3.789380 4.694557 5.498279 0.000000 20 O 3.608701 4.788915 5.459843 1.299596 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 1.841807 -1.331560 2.064320 2 6 0 2.200781 -0.797918 1.185847 3 1 0 2.633403 0.145356 1.514648 4 1 0 2.976685 -1.399227 0.715337 5 6 0 1.055626 -0.562890 0.220435 6 1 0 0.621705 -1.519910 -0.073832 7 6 0 -0.029906 0.329380 0.806301 8 1 0 0.389190 1.323167 0.962862 9 1 0 -0.323094 -0.051609 1.785893 10 6 0 -1.272159 0.458601 -0.057442 11 1 0 -1.004806 0.547629 -1.107827 12 6 0 -2.187943 1.576151 0.384191 13 1 0 -1.673007 2.528757 0.276928 14 1 0 -2.471016 1.455089 1.429231 15 1 0 -3.090395 1.600021 -0.222083 16 8 0 1.502465 -0.074352 -1.043784 17 8 0 2.095232 1.216409 -0.867969 18 1 0 3.011088 1.031178 -1.086121 19 8 0 -2.056676 -0.770810 0.054789 20 8 0 -1.729765 -1.664851 -0.829955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2450106 1.0046144 0.8993666 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 501.1355706039 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 = 501.1236163018 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003616 0.000057 0.001071 Ang= 0.43 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) = -497.865762661 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000132049 -0.000315856 0.000591823 2 6 0.000053245 0.000215118 0.000037656 3 1 0.000455696 0.000602205 0.000346349 4 1 0.000465042 -0.000320209 -0.000244379 5 6 0.000138647 -0.000091072 -0.000611800 6 1 -0.000004396 -0.000391259 -0.000591943 7 6 0.000425982 0.000175074 -0.000133282 8 1 0.000193923 0.000882359 0.000147366 9 1 -0.000059205 -0.000271147 0.000659141 10 6 -0.000349170 -0.000639178 -0.000440839 11 1 0.000316277 0.000192968 -0.000730837 12 6 -0.000117036 0.000000692 0.000136726 13 1 0.000267922 0.000522447 -0.000069412 14 1 -0.000292679 0.000021690 0.000655947 15 1 -0.000592537 0.000080296 -0.000290059 16 8 0.000233714 0.000461674 -0.000563681 17 8 -0.002914934 -0.000505916 0.001051738 18 1 0.001825213 -0.000766789 -0.000210609 19 8 -0.000347350 0.000920418 0.001072179 20 8 0.000433695 -0.000773514 -0.000812085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914934 RMS 0.000642638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002887617 RMS 0.000533228 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= -2.39D-04 DEPred=-3.04D-04 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 8.4853D-01 2.5095D-01 Trust test= 7.86D-01 RLast= 8.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00360 0.00401 0.00425 0.00475 Eigenvalues --- 0.00630 0.01169 0.03368 0.03912 0.04044 Eigenvalues --- 0.04596 0.04804 0.05065 0.05581 0.05620 Eigenvalues --- 0.05719 0.05801 0.07659 0.07665 0.08599 Eigenvalues --- 0.12405 0.15657 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16065 0.16593 0.17474 Eigenvalues --- 0.19161 0.20309 0.21847 0.24182 0.26794 Eigenvalues --- 0.29127 0.29460 0.29883 0.30701 0.33930 Eigenvalues --- 0.33995 0.34070 0.34105 0.34135 0.34179 Eigenvalues --- 0.34215 0.34266 0.34445 0.34751 0.36294 Eigenvalues --- 0.36501 0.42878 0.54110 0.59549 RFO step: Lambda=-1.04414600D-04 EMin= 3.16000427D-03 Quartic linear search produced a step of -0.17200. Iteration 1 RMS(Cart)= 0.01968348 RMS(Int)= 0.00101756 Iteration 2 RMS(Cart)= 0.00101309 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 0.00067 0.00040 0.00095 0.00135 2.05877 R2 2.05715 0.00081 0.00028 0.00150 0.00178 2.05893 R3 2.05709 0.00061 0.00024 0.00113 0.00137 2.05846 R4 2.86506 0.00106 -0.00024 0.00368 0.00344 2.86850 R5 2.06211 0.00051 0.00033 0.00069 0.00102 2.06313 R6 2.87696 0.00081 -0.00032 0.00319 0.00287 2.87983 R7 2.69681 -0.00081 0.00011 -0.00160 -0.00149 2.69531 R8 2.05951 0.00090 0.00039 0.00149 0.00188 2.06139 R9 2.06206 0.00070 0.00029 0.00124 0.00153 2.06360 R10 2.86961 0.00086 -0.00036 0.00340 0.00304 2.87265 R11 2.05513 0.00080 0.00022 0.00156 0.00178 2.05690 R12 2.85506 0.00104 -0.00010 0.00325 0.00315 2.85821 R13 2.76412 -0.00016 0.00109 -0.00223 -0.00114 2.76298 R14 2.05635 0.00059 0.00035 0.00084 0.00120 2.05755 R15 2.05876 0.00070 0.00028 0.00124 0.00152 2.06028 R16 2.05499 0.00066 0.00030 0.00110 0.00140 2.05639 R17 2.70459 -0.00148 0.00282 -0.00839 -0.00557 2.69901 R18 1.81324 0.00194 0.00071 0.00185 0.00255 1.81580 R19 2.45588 0.00119 0.00188 -0.00176 0.00012 2.45600 A1 1.88814 -0.00015 0.00048 -0.00162 -0.00114 1.88700 A2 1.88916 -0.00006 0.00025 -0.00091 -0.00066 1.88850 A3 1.91849 0.00011 -0.00019 0.00102 0.00083 1.91932 A4 1.90279 -0.00012 -0.00008 -0.00059 -0.00067 1.90212 A5 1.93711 0.00022 0.00002 0.00120 0.00121 1.93832 A6 1.92706 -0.00001 -0.00045 0.00079 0.00035 1.92741 A7 1.91358 0.00008 0.00126 0.00026 0.00153 1.91511 A8 1.96533 -0.00022 0.00008 -0.00160 -0.00151 1.96381 A9 1.96131 0.00019 -0.00058 -0.00016 -0.00074 1.96056 A10 1.91160 0.00037 0.00122 0.00229 0.00352 1.91512 A11 1.75773 -0.00010 -0.00074 0.00053 -0.00021 1.75752 A12 1.94285 -0.00027 -0.00121 -0.00095 -0.00217 1.94068 A13 1.89180 0.00016 0.00050 0.00035 0.00084 1.89264 A14 1.90966 -0.00012 0.00009 -0.00116 -0.00108 1.90858 A15 1.99796 -0.00001 -0.00139 0.00288 0.00149 1.99945 A16 1.86788 -0.00002 0.00040 -0.00110 -0.00070 1.86718 A17 1.89515 -0.00012 0.00016 -0.00092 -0.00076 1.89439 A18 1.89709 0.00011 0.00036 -0.00029 0.00007 1.89716 A19 1.93396 -0.00008 0.00045 -0.00126 -0.00081 1.93315 A20 1.97419 0.00020 0.00056 -0.00058 -0.00002 1.97417 A21 1.90033 -0.00021 -0.00120 0.00081 -0.00040 1.89993 A22 1.95065 -0.00002 0.00071 -0.00081 -0.00009 1.95056 A23 1.84914 0.00015 0.00009 0.00117 0.00126 1.85040 A24 1.84853 -0.00004 -0.00078 0.00098 0.00019 1.84873 A25 1.90910 -0.00005 -0.00024 0.00025 0.00001 1.90912 A26 1.93445 0.00021 0.00022 0.00077 0.00099 1.93545 A27 1.93509 0.00009 -0.00040 0.00123 0.00084 1.93593 A28 1.89103 -0.00007 0.00021 -0.00066 -0.00045 1.89058 A29 1.89498 -0.00005 0.00013 -0.00073 -0.00059 1.89439 A30 1.89822 -0.00015 0.00008 -0.00095 -0.00087 1.89735 A31 1.90667 -0.00289 -0.00443 -0.00046 -0.00489 1.90178 A32 1.76531 -0.00060 -0.00477 0.00652 0.00174 1.76706 A33 1.97258 -0.00026 -0.00280 0.00491 0.00211 1.97469 D1 -1.02729 -0.00011 -0.00198 0.00003 -0.00195 -1.02923 D2 1.10567 0.00026 0.00056 0.00206 0.00262 1.10829 D3 -2.96667 -0.00014 -0.00149 -0.00068 -0.00217 -2.96884 D4 -3.11536 -0.00014 -0.00246 0.00062 -0.00183 -3.11720 D5 -0.98241 0.00024 0.00008 0.00266 0.00273 -0.97967 D6 1.22844 -0.00016 -0.00197 -0.00008 -0.00206 1.22638 D7 1.05573 -0.00012 -0.00207 0.00004 -0.00203 1.05371 D8 -3.09450 0.00025 0.00047 0.00207 0.00254 -3.09196 D9 -0.88365 -0.00015 -0.00158 -0.00067 -0.00225 -0.88590 D10 1.14499 -0.00009 0.00167 -0.00127 0.00040 1.14539 D11 -0.88619 -0.00009 0.00087 0.00048 0.00135 -0.88483 D12 -3.02013 -0.00013 0.00131 -0.00027 0.00104 -3.01909 D13 -3.00413 0.00013 0.00423 -0.00038 0.00385 -3.00028 D14 1.24788 0.00013 0.00343 0.00137 0.00480 1.25268 D15 -0.88606 0.00009 0.00387 0.00061 0.00448 -0.88158 D16 -1.07570 0.00007 0.00337 0.00102 0.00438 -1.07131 D17 -3.10687 0.00006 0.00257 0.00277 0.00533 -3.10154 D18 1.04237 0.00002 0.00301 0.00201 0.00502 1.04739 D19 -1.12465 0.00004 -0.00095 -0.00427 -0.00523 -1.12988 D20 3.12346 -0.00008 -0.00177 -0.00480 -0.00657 3.11689 D21 1.09822 -0.00034 -0.00229 -0.00733 -0.00962 1.08860 D22 -0.70827 -0.00006 0.00109 -0.00576 -0.00467 -0.71294 D23 -2.91442 -0.00013 -0.00068 -0.00319 -0.00387 -2.91830 D24 1.31881 -0.00005 0.00074 -0.00459 -0.00384 1.31497 D25 1.40795 0.00005 0.00091 -0.00406 -0.00315 1.40481 D26 -0.79820 -0.00001 -0.00086 -0.00150 -0.00235 -0.80055 D27 -2.84815 0.00006 0.00057 -0.00289 -0.00232 -2.85047 D28 -2.84904 0.00002 0.00166 -0.00602 -0.00436 -2.85340 D29 1.22799 -0.00004 -0.00011 -0.00345 -0.00356 1.22443 D30 -0.82195 0.00003 0.00132 -0.00485 -0.00353 -0.82549 D31 1.10865 0.00009 0.00108 0.00007 0.00115 1.10981 D32 -0.97533 0.00007 0.00084 0.00025 0.00108 -0.97424 D33 -3.08526 0.00006 0.00085 0.00010 0.00095 -3.08432 D34 -1.08860 0.00006 -0.00057 0.00290 0.00234 -1.08626 D35 3.11061 0.00004 -0.00081 0.00308 0.00227 3.11288 D36 1.00067 0.00003 -0.00080 0.00293 0.00213 1.00280 D37 -3.09446 -0.00008 -0.00058 0.00136 0.00078 -3.09368 D38 1.10474 -0.00010 -0.00082 0.00154 0.00071 1.10546 D39 -1.00520 -0.00011 -0.00081 0.00139 0.00058 -1.00462 D40 -1.56662 0.00015 0.00036 0.00849 0.00886 -1.55776 D41 0.51420 0.00002 0.00032 0.00807 0.00839 0.52258 D42 2.58847 0.00005 0.00080 0.00818 0.00898 2.59744 D43 1.98225 -0.00057 0.00236 -0.10790 -0.10555 1.87671 Item Value Threshold Converged? Maximum Force 0.002888 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.169355 0.001800 NO RMS Displacement 0.019913 0.001200 NO Predicted change in Energy=-6.374647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.840889 -1.394183 2.010269 2 6 0 2.199566 -0.843149 1.141579 3 1 0 2.640732 0.089900 1.490694 4 1 0 2.970475 -1.439340 0.654945 5 6 0 1.051105 -0.579021 0.184799 6 1 0 0.609797 -1.526160 -0.131617 7 6 0 -0.024531 0.311041 0.795695 8 1 0 0.403554 1.298975 0.970816 9 1 0 -0.314346 -0.088225 1.769900 10 6 0 -1.272949 0.469442 -0.057062 11 1 0 -1.010916 0.582673 -1.107432 12 6 0 -2.179031 1.583437 0.418009 13 1 0 -1.658408 2.535545 0.328903 14 1 0 -2.455822 1.440633 1.462827 15 1 0 -3.086689 1.628035 -0.180602 16 8 0 1.497070 -0.063110 -1.067909 17 8 0 2.088478 1.219805 -0.857483 18 1 0 3.019833 1.019697 -0.983276 19 8 0 -2.064430 -0.756721 0.031446 20 8 0 -1.744187 -1.637485 -0.869006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089454 0.000000 3 H 1.764145 1.089536 0.000000 4 H 1.764909 1.089292 1.773636 0.000000 5 C 2.149555 1.517945 2.163269 2.155266 0.000000 6 H 2.474001 2.148231 3.060758 2.489783 1.091762 7 C 2.804063 2.529506 2.763251 3.471845 1.523941 8 H 3.224824 2.800628 2.595592 3.766594 2.136355 9 H 2.531471 2.698973 2.973579 3.722726 2.148926 10 C 4.176475 3.901025 4.225695 4.707128 2.561054 11 H 4.664848 4.171117 4.508615 4.800623 2.696539 12 C 5.249882 5.058061 5.158625 5.975845 3.894147 13 H 5.524023 5.192301 5.080703 6.110039 4.130708 14 H 5.176640 5.195335 5.272582 6.196097 4.243925 15 H 6.181808 5.983261 6.161367 6.840773 4.703823 16 O 3.371223 2.446181 2.806746 2.652011 1.426298 17 O 3.888217 2.874782 2.663758 3.183774 2.323418 18 H 4.022193 2.942455 2.669975 2.955177 2.792166 19 O 4.424208 4.406987 4.998472 5.119081 3.124364 20 O 4.604584 4.497401 5.270631 4.958803 3.169307 6 7 8 9 10 6 H 0.000000 7 C 2.153506 0.000000 8 H 3.039619 1.090843 0.000000 9 H 2.556847 1.092007 1.754490 0.000000 10 C 2.744580 1.520142 2.134320 2.137218 0.000000 11 H 2.833038 2.160701 2.613987 3.035514 1.088466 12 C 4.212985 2.530515 2.656362 2.845893 1.512502 13 H 4.674857 2.799262 2.488543 3.281332 2.136898 14 H 4.554354 2.762647 2.904853 2.649079 2.156958 15 H 4.859564 3.473390 3.689965 3.799459 2.155749 16 O 1.950489 2.434806 2.684670 3.366752 2.996403 17 O 3.202140 2.832606 2.487552 3.793105 3.535945 18 H 3.607628 3.596538 3.277406 4.463655 4.425905 19 O 2.787494 2.425980 3.346527 2.555758 1.462105 20 O 2.469287 3.086292 4.076829 3.377643 2.306612 11 12 13 14 15 11 H 0.000000 12 C 2.166331 0.000000 13 H 2.509185 1.088806 0.000000 14 H 3.070844 1.090253 1.766490 0.000000 15 H 2.502125 1.088195 1.767246 1.770303 0.000000 16 O 2.590095 4.293342 4.319853 4.928613 4.965696 17 O 3.174059 4.468863 4.144615 5.107178 5.235186 18 H 4.056272 5.413833 5.089749 6.011939 6.189021 19 O 2.049613 2.374637 3.330518 2.651491 2.603274 20 O 2.350242 3.495688 4.342410 3.926663 3.597198 16 17 18 19 20 16 O 0.000000 17 O 1.428255 0.000000 18 H 1.870412 0.960880 0.000000 19 O 3.791301 4.684388 5.480425 0.000000 20 O 3.608873 4.780539 5.456149 1.299660 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 1.850383 -1.317160 2.066644 2 6 0 2.206427 -0.787827 1.183498 3 1 0 2.637919 0.158895 1.506951 4 1 0 2.984223 -1.390437 0.716111 5 6 0 1.058316 -0.561875 0.216573 6 1 0 0.626719 -1.521748 -0.073793 7 6 0 -0.027274 0.335172 0.798979 8 1 0 0.391129 1.331662 0.946907 9 1 0 -0.316169 -0.038805 1.783439 10 6 0 -1.274654 0.457479 -0.061204 11 1 0 -1.010669 0.543117 -1.113695 12 6 0 -2.192385 1.576066 0.379475 13 1 0 -1.680357 2.530068 0.264549 14 1 0 -2.470837 1.460573 1.427223 15 1 0 -3.098696 1.595064 -0.222528 16 8 0 1.503072 -0.077798 -1.049203 17 8 0 2.081954 1.216075 -0.873990 18 1 0 3.015482 1.021174 -0.991586 19 8 0 -2.054984 -0.773002 0.060250 20 8 0 -1.724006 -1.676086 -0.813825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2467550 1.0065551 0.8993202 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 501.2514947746 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 = 501.2394965836 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002422 -0.000506 -0.001121 Ang= 0.31 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) = -497.865805486 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002461 -0.000021836 0.000152611 2 6 -0.000126012 0.000043269 -0.000126501 3 1 0.000070660 0.000211416 0.000258505 4 1 0.000121605 -0.000167071 -0.000120993 5 6 -0.000800370 -0.000295708 0.000005708 6 1 -0.000026159 -0.000115224 0.000045601 7 6 0.000074060 -0.000054420 0.000273451 8 1 0.000029094 0.000099814 -0.000082730 9 1 -0.000080569 -0.000096866 0.000172295 10 6 0.000271253 -0.000347534 -0.000428482 11 1 0.000100749 0.000116785 -0.000191572 12 6 0.000035876 -0.000208551 0.000127179 13 1 0.000129355 0.000117354 -0.000060047 14 1 -0.000058525 -0.000030298 0.000143517 15 1 -0.000124146 -0.000049263 -0.000108661 16 8 0.000238602 0.000403443 -0.000110597 17 8 -0.000564373 -0.000064312 -0.000090555 18 1 0.000914100 0.000138187 -0.000270603 19 8 -0.000776517 0.000777067 0.001225862 20 8 0.000568856 -0.000456252 -0.000813989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225862 RMS 0.000344107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058698 RMS 0.000247028 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= -4.28D-05 DEPred=-6.37D-05 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2891D-01 Trust test= 6.72D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00317 0.00359 0.00402 0.00474 0.00596 Eigenvalues --- 0.00655 0.01197 0.03360 0.03899 0.04051 Eigenvalues --- 0.04584 0.04822 0.05072 0.05572 0.05612 Eigenvalues --- 0.05711 0.05798 0.07638 0.07662 0.08614 Eigenvalues --- 0.12380 0.14722 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16057 0.16064 0.16590 0.17456 Eigenvalues --- 0.19192 0.20160 0.22150 0.24986 0.26713 Eigenvalues --- 0.29171 0.29589 0.29904 0.31756 0.33913 Eigenvalues --- 0.33992 0.34062 0.34105 0.34134 0.34180 Eigenvalues --- 0.34223 0.34257 0.34383 0.34562 0.35296 Eigenvalues --- 0.36124 0.44546 0.52702 0.59524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04514079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74104 0.25896 Iteration 1 RMS(Cart)= 0.00738621 RMS(Int)= 0.00014662 Iteration 2 RMS(Cart)= 0.00014320 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00013 -0.00035 0.00083 0.00047 2.05924 R2 2.05893 0.00029 -0.00046 0.00127 0.00081 2.05974 R3 2.05846 0.00023 -0.00035 0.00098 0.00063 2.05909 R4 2.86850 0.00014 -0.00089 0.00148 0.00059 2.86909 R5 2.06313 0.00010 -0.00026 0.00062 0.00036 2.06349 R6 2.87983 -0.00009 -0.00074 0.00070 -0.00004 2.87979 R7 2.69531 0.00077 0.00039 0.00065 0.00103 2.69635 R8 2.06139 0.00009 -0.00049 0.00095 0.00046 2.06185 R9 2.06360 0.00021 -0.00040 0.00102 0.00063 2.06422 R10 2.87265 -0.00007 -0.00079 0.00080 0.00002 2.87267 R11 2.05690 0.00022 -0.00046 0.00113 0.00067 2.05757 R12 2.85821 -0.00008 -0.00082 0.00091 0.00009 2.85830 R13 2.76298 -0.00013 0.00030 -0.00054 -0.00024 2.76273 R14 2.05755 0.00017 -0.00031 0.00083 0.00052 2.05806 R15 2.06028 0.00016 -0.00039 0.00091 0.00052 2.06080 R16 2.05639 0.00016 -0.00036 0.00087 0.00051 2.05690 R17 2.69901 0.00016 0.00144 -0.00136 0.00009 2.69910 R18 1.81580 0.00089 -0.00066 0.00219 0.00153 1.81733 R19 2.45600 0.00101 -0.00003 0.00148 0.00144 2.45745 A1 1.88700 -0.00013 0.00030 -0.00113 -0.00084 1.88616 A2 1.88850 -0.00001 0.00017 -0.00030 -0.00013 1.88837 A3 1.91932 0.00005 -0.00021 0.00028 0.00006 1.91938 A4 1.90212 0.00003 0.00017 0.00024 0.00042 1.90254 A5 1.93832 0.00012 -0.00031 0.00097 0.00066 1.93898 A6 1.92741 -0.00007 -0.00009 -0.00012 -0.00021 1.92720 A7 1.91511 0.00004 -0.00040 0.00064 0.00024 1.91535 A8 1.96381 -0.00017 0.00039 -0.00124 -0.00085 1.96296 A9 1.96056 -0.00004 0.00019 -0.00055 -0.00035 1.96021 A10 1.91512 0.00001 -0.00091 0.00151 0.00060 1.91572 A11 1.75752 -0.00002 0.00006 0.00014 0.00020 1.75771 A12 1.94068 0.00020 0.00056 -0.00025 0.00031 1.94100 A13 1.89264 0.00008 -0.00022 0.00053 0.00031 1.89295 A14 1.90858 0.00011 0.00028 0.00003 0.00031 1.90889 A15 1.99945 -0.00031 -0.00039 -0.00095 -0.00134 1.99811 A16 1.86718 -0.00001 0.00018 0.00049 0.00067 1.86785 A17 1.89439 0.00007 0.00020 -0.00033 -0.00013 1.89425 A18 1.89716 0.00008 -0.00002 0.00033 0.00031 1.89747 A19 1.93315 -0.00003 0.00021 -0.00007 0.00014 1.93329 A20 1.97417 0.00003 0.00000 -0.00015 -0.00015 1.97403 A21 1.89993 0.00002 0.00010 -0.00068 -0.00057 1.89936 A22 1.95056 0.00003 0.00002 0.00041 0.00044 1.95099 A23 1.85040 0.00009 -0.00033 0.00154 0.00122 1.85162 A24 1.84873 -0.00014 -0.00005 -0.00102 -0.00107 1.84766 A25 1.90912 -0.00009 0.00000 -0.00042 -0.00043 1.90869 A26 1.93545 0.00004 -0.00026 0.00062 0.00036 1.93581 A27 1.93593 -0.00008 -0.00022 -0.00016 -0.00038 1.93556 A28 1.89058 0.00005 0.00012 0.00020 0.00032 1.89090 A29 1.89439 0.00007 0.00015 0.00000 0.00015 1.89454 A30 1.89735 0.00002 0.00022 -0.00024 -0.00001 1.89734 A31 1.90178 0.00106 0.00127 -0.00022 0.00105 1.90283 A32 1.76706 0.00053 -0.00045 0.00167 0.00122 1.76828 A33 1.97469 -0.00100 -0.00055 -0.00262 -0.00316 1.97152 D1 -1.02923 0.00002 0.00050 0.00105 0.00156 -1.02768 D2 1.10829 -0.00006 -0.00068 0.00260 0.00192 1.11021 D3 -2.96884 0.00004 0.00056 0.00080 0.00137 -2.96748 D4 -3.11720 0.00007 0.00047 0.00166 0.00214 -3.11506 D5 -0.97967 0.00000 -0.00071 0.00321 0.00250 -0.97717 D6 1.22638 0.00009 0.00053 0.00142 0.00195 1.22833 D7 1.05371 0.00000 0.00052 0.00078 0.00131 1.05501 D8 -3.09196 -0.00008 -0.00066 0.00233 0.00167 -3.09028 D9 -0.88590 0.00002 0.00058 0.00054 0.00112 -0.88478 D10 1.14539 0.00007 -0.00010 0.00299 0.00289 1.14827 D11 -0.88483 -0.00002 -0.00035 0.00210 0.00175 -0.88309 D12 -3.01909 0.00001 -0.00027 0.00232 0.00205 -3.01705 D13 -3.00028 0.00001 -0.00100 0.00405 0.00305 -2.99723 D14 1.25268 -0.00008 -0.00124 0.00315 0.00191 1.25459 D15 -0.88158 -0.00005 -0.00116 0.00337 0.00221 -0.87937 D16 -1.07131 0.00010 -0.00113 0.00492 0.00378 -1.06753 D17 -3.10154 0.00001 -0.00138 0.00402 0.00264 -3.09889 D18 1.04739 0.00004 -0.00130 0.00424 0.00295 1.05034 D19 -1.12988 0.00011 0.00135 0.00183 0.00318 -1.12670 D20 3.11689 0.00009 0.00170 0.00123 0.00294 3.11982 D21 1.08860 0.00001 0.00249 -0.00048 0.00201 1.09061 D22 -0.71294 -0.00001 0.00121 -0.00211 -0.00090 -0.71384 D23 -2.91830 -0.00005 0.00100 -0.00249 -0.00149 -2.91978 D24 1.31497 0.00010 0.00100 -0.00069 0.00031 1.31528 D25 1.40481 -0.00006 0.00082 -0.00231 -0.00150 1.40331 D26 -0.80055 -0.00010 0.00061 -0.00269 -0.00208 -0.80263 D27 -2.85047 0.00004 0.00060 -0.00089 -0.00029 -2.85075 D28 -2.85340 0.00000 0.00113 -0.00174 -0.00061 -2.85400 D29 1.22443 -0.00003 0.00092 -0.00211 -0.00119 1.22324 D30 -0.82549 0.00011 0.00091 -0.00031 0.00060 -0.82488 D31 1.10981 0.00004 -0.00030 0.00186 0.00156 1.11137 D32 -0.97424 0.00001 -0.00028 0.00150 0.00122 -0.97303 D33 -3.08432 0.00001 -0.00025 0.00149 0.00124 -3.08307 D34 -1.08626 0.00003 -0.00061 0.00174 0.00113 -1.08512 D35 3.11288 0.00001 -0.00059 0.00138 0.00079 3.11366 D36 1.00280 0.00001 -0.00055 0.00137 0.00081 1.00362 D37 -3.09368 -0.00001 -0.00020 0.00029 0.00009 -3.09359 D38 1.10546 -0.00004 -0.00019 -0.00008 -0.00026 1.10520 D39 -1.00462 -0.00003 -0.00015 -0.00008 -0.00023 -1.00485 D40 -1.55776 0.00002 -0.00229 0.00770 0.00541 -1.55235 D41 0.52258 0.00005 -0.00217 0.00812 0.00595 0.52853 D42 2.59744 0.00006 -0.00233 0.00884 0.00652 2.60396 D43 1.87671 0.00038 0.02733 0.01364 0.04097 1.91768 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.059146 0.001800 NO RMS Displacement 0.007370 0.001200 NO Predicted change in Energy=-1.456456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.835877 -1.399388 2.011075 2 6 0 2.196499 -0.845555 1.144659 3 1 0 2.637034 0.086475 1.498603 4 1 0 2.968578 -1.440586 0.657716 5 6 0 1.049960 -0.578578 0.185873 6 1 0 0.608205 -1.524768 -0.133399 7 6 0 -0.025179 0.311765 0.797180 8 1 0 0.403025 1.299929 0.972234 9 1 0 -0.315811 -0.087905 1.771348 10 6 0 -1.272647 0.470150 -0.056984 11 1 0 -1.009457 0.584345 -1.107326 12 6 0 -2.180169 1.582875 0.418465 13 1 0 -1.660232 2.535686 0.329523 14 1 0 -2.457385 1.439463 1.463372 15 1 0 -3.087809 1.626447 -0.180741 16 8 0 1.499521 -0.060319 -1.065202 17 8 0 2.095687 1.219923 -0.851630 18 1 0 3.023343 1.025635 -1.014574 19 8 0 -2.063778 -0.756087 0.031478 20 8 0 -1.735073 -1.637719 -0.866175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089705 0.000000 3 H 1.764162 1.089967 0.000000 4 H 1.765301 1.089624 1.774522 0.000000 5 C 2.150060 1.518255 2.164339 2.155641 0.000000 6 H 2.474201 2.148823 3.061974 2.490845 1.091951 7 C 2.804481 2.529028 2.762268 3.471709 1.523919 8 H 3.227781 2.801674 2.596215 3.767148 2.136744 9 H 2.531248 2.697864 2.970537 3.722516 2.149376 10 C 4.175520 3.900000 4.225241 4.706346 2.559943 11 H 4.664284 4.170635 4.509505 4.800050 2.695542 12 C 5.249659 5.057652 5.158619 5.975629 3.893547 13 H 5.525867 5.193420 5.082508 6.111001 4.130910 14 H 5.176017 5.194374 5.271140 6.195549 4.243343 15 H 6.180811 5.982590 6.161618 6.840286 4.702942 16 O 3.371902 2.446601 2.808662 2.651737 1.426845 17 O 3.888878 2.874288 2.664838 3.180939 2.324772 18 H 4.055289 2.974443 2.710594 2.980235 2.812262 19 O 4.420402 4.404218 4.995999 5.117159 3.122613 20 O 4.592064 4.486450 5.261211 4.948276 3.159904 6 7 8 9 10 6 H 0.000000 7 C 2.154067 0.000000 8 H 3.040302 1.091087 0.000000 9 H 2.558601 1.092340 1.755389 0.000000 10 C 2.742834 1.520151 2.134408 2.137699 0.000000 11 H 2.830852 2.161075 2.613759 3.036417 1.088819 12 C 4.211535 2.530440 2.656992 2.845633 1.512549 13 H 4.674120 2.799631 2.489418 3.281701 2.136832 14 H 4.553481 2.762452 2.905620 2.648404 2.157465 15 H 4.857254 3.473388 3.690784 3.799162 2.155725 16 O 1.951234 2.435492 2.683976 3.367819 2.997135 17 O 3.203403 2.835736 2.489576 3.795491 3.541087 18 H 3.621314 3.617396 3.299806 4.489018 4.436336 19 O 2.785238 2.425385 3.346242 2.555191 1.461975 20 O 2.457777 3.080743 4.071976 3.372352 2.304721 11 12 13 14 15 11 H 0.000000 12 C 2.166948 0.000000 13 H 2.509139 1.089080 0.000000 14 H 3.071842 1.090526 1.767137 0.000000 15 H 2.502815 1.088465 1.767784 1.770736 0.000000 16 O 2.590818 4.294353 4.320711 4.929517 4.966996 17 O 3.179820 4.475245 4.151299 5.112523 5.242517 18 H 4.057932 5.425924 5.101248 6.029084 6.196970 19 O 2.050665 2.373615 3.329783 2.650602 2.601950 20 O 2.349945 3.495803 4.341959 3.926522 3.599235 16 17 18 19 20 16 O 0.000000 17 O 1.428302 0.000000 18 H 1.871869 0.961689 0.000000 19 O 3.792611 4.688885 5.490680 0.000000 20 O 3.604220 4.779232 5.455090 1.300424 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 1.842923 -1.327679 2.063785 2 6 0 2.201325 -0.793043 1.184485 3 1 0 2.631722 0.152029 1.515581 4 1 0 2.980746 -1.393052 0.715685 5 6 0 1.055699 -0.562012 0.215328 6 1 0 0.624095 -1.520353 -0.080744 7 6 0 -0.030013 0.333509 0.799792 8 1 0 0.388152 1.329941 0.950563 9 1 0 -0.320277 -0.043559 1.783038 10 6 0 -1.275901 0.457731 -0.062294 11 1 0 -1.010093 0.547197 -1.114372 12 6 0 -2.195640 1.573639 0.381142 13 1 0 -1.684476 2.528773 0.269225 14 1 0 -2.475175 1.454693 1.428500 15 1 0 -3.101527 1.592959 -0.221977 16 8 0 1.504737 -0.072049 -1.047283 17 8 0 2.087942 1.218959 -0.865032 18 1 0 3.017975 1.029427 -1.019828 19 8 0 -2.055644 -0.773339 0.055344 20 8 0 -1.715396 -1.674736 -0.818051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2469425 1.0068842 0.8993884 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 501.2290868263 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 = 501.2171085781 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001477 0.000775 -0.000207 Ang= -0.19 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) = -497.865819029 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013256 -0.000014384 0.000000391 2 6 0.000008807 0.000032234 -0.000014413 3 1 -0.000036021 -0.000030995 -0.000027251 4 1 -0.000010161 0.000009816 0.000000606 5 6 0.000009792 -0.000027237 0.000186431 6 1 0.000040986 0.000092318 0.000033083 7 6 0.000064602 0.000011255 0.000072238 8 1 0.000016437 -0.000054814 -0.000047130 9 1 -0.000010144 0.000017099 -0.000040380 10 6 -0.000005180 -0.000136652 0.000022096 11 1 -0.000018788 0.000031588 0.000053043 12 6 0.000019229 0.000016340 0.000034435 13 1 -0.000007660 -0.000001520 -0.000010235 14 1 0.000020688 -0.000016108 -0.000038538 15 1 0.000009507 -0.000014725 -0.000001477 16 8 0.000044821 -0.000027647 -0.000174193 17 8 0.000031877 0.000160845 0.000010272 18 1 -0.000059134 -0.000086926 0.000014202 19 8 -0.000217181 0.000411956 0.000264435 20 8 0.000110780 -0.000372443 -0.000337614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411956 RMS 0.000109529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513059 RMS 0.000069352 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= -1.35D-05 DEPred=-1.46D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 8.4853D-01 1.3252D-01 Trust test= 9.30D-01 RLast= 4.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00318 0.00363 0.00400 0.00473 0.00596 Eigenvalues --- 0.00684 0.01195 0.03360 0.03890 0.04083 Eigenvalues --- 0.04600 0.04817 0.05093 0.05568 0.05613 Eigenvalues --- 0.05712 0.05798 0.07635 0.07699 0.08604 Eigenvalues --- 0.12440 0.15646 0.15987 0.16000 0.16000 Eigenvalues --- 0.16011 0.16043 0.16078 0.16682 0.17469 Eigenvalues --- 0.19265 0.20168 0.22234 0.25776 0.27482 Eigenvalues --- 0.29143 0.29786 0.29959 0.31993 0.33765 Eigenvalues --- 0.33960 0.34068 0.34106 0.34147 0.34180 Eigenvalues --- 0.34229 0.34286 0.34417 0.34976 0.35368 Eigenvalues --- 0.36676 0.44346 0.51823 0.57853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.08717059D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92219 0.06675 0.01106 Iteration 1 RMS(Cart)= 0.00175466 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000210 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 2.05924 0.00001 -0.00005 0.00014 0.00009 2.05933 R2 2.05974 -0.00005 -0.00008 0.00004 -0.00005 2.05969 R3 2.05909 -0.00001 -0.00006 0.00010 0.00004 2.05913 R4 2.86909 -0.00006 -0.00008 -0.00004 -0.00013 2.86896 R5 2.06349 -0.00011 -0.00004 -0.00021 -0.00024 2.06324 R6 2.87979 -0.00006 -0.00003 -0.00016 -0.00019 2.87960 R7 2.69635 0.00015 -0.00006 0.00057 0.00050 2.69685 R8 2.06185 -0.00005 -0.00006 -0.00003 -0.00009 2.06177 R9 2.06422 -0.00004 -0.00007 0.00003 -0.00004 2.06419 R10 2.87267 0.00007 -0.00003 0.00027 0.00023 2.87290 R11 2.05757 -0.00005 -0.00007 0.00000 -0.00007 2.05750 R12 2.85830 -0.00004 -0.00004 -0.00007 -0.00011 2.85819 R13 2.76273 0.00002 0.00003 0.00002 0.00005 2.76279 R14 2.05806 0.00000 -0.00005 0.00010 0.00005 2.05811 R15 2.06080 -0.00004 -0.00006 0.00001 -0.00005 2.06075 R16 2.05690 -0.00001 -0.00006 0.00009 0.00004 2.05694 R17 2.69910 0.00006 0.00005 0.00016 0.00022 2.69932 R18 1.81733 -0.00004 -0.00015 0.00025 0.00010 1.81743 R19 2.45745 0.00051 -0.00011 0.00107 0.00095 2.45840 A1 1.88616 0.00002 0.00008 -0.00006 0.00002 1.88618 A2 1.88837 0.00001 0.00002 0.00001 0.00003 1.88840 A3 1.91938 -0.00001 -0.00001 -0.00004 -0.00005 1.91932 A4 1.90254 0.00001 -0.00003 0.00015 0.00012 1.90266 A5 1.93898 -0.00003 -0.00006 -0.00003 -0.00010 1.93888 A6 1.92720 0.00000 0.00001 -0.00003 -0.00002 1.92718 A7 1.91535 0.00000 -0.00004 0.00000 -0.00004 1.91532 A8 1.96296 0.00000 0.00008 -0.00011 -0.00003 1.96294 A9 1.96021 0.00001 0.00004 0.00005 0.00008 1.96030 A10 1.91572 0.00000 -0.00009 0.00005 -0.00004 1.91568 A11 1.75771 -0.00001 -0.00001 -0.00008 -0.00010 1.75762 A12 1.94100 0.00000 0.00000 0.00010 0.00010 1.94110 A13 1.89295 -0.00007 -0.00003 -0.00069 -0.00073 1.89223 A14 1.90889 0.00001 -0.00001 0.00046 0.00045 1.90934 A15 1.99811 0.00008 0.00009 0.00011 0.00019 1.99830 A16 1.86785 0.00003 -0.00004 0.00029 0.00024 1.86809 A17 1.89425 -0.00001 0.00002 -0.00030 -0.00028 1.89397 A18 1.89747 -0.00004 -0.00002 0.00015 0.00013 1.89759 A19 1.93329 -0.00001 0.00000 -0.00006 -0.00006 1.93322 A20 1.97403 -0.00007 0.00001 -0.00040 -0.00039 1.97364 A21 1.89936 0.00016 0.00005 0.00105 0.00110 1.90045 A22 1.95099 0.00002 -0.00003 -0.00035 -0.00038 1.95061 A23 1.85162 -0.00002 -0.00011 0.00037 0.00027 1.85188 A24 1.84766 -0.00008 0.00008 -0.00052 -0.00044 1.84722 A25 1.90869 0.00001 0.00003 0.00003 0.00006 1.90875 A26 1.93581 -0.00003 -0.00004 -0.00010 -0.00014 1.93567 A27 1.93556 -0.00002 0.00002 -0.00020 -0.00018 1.93538 A28 1.89090 0.00001 -0.00002 0.00019 0.00017 1.89107 A29 1.89454 0.00000 -0.00001 0.00005 0.00005 1.89459 A30 1.89734 0.00002 0.00001 0.00004 0.00005 1.89739 A31 1.90283 -0.00001 -0.00003 0.00016 0.00013 1.90297 A32 1.76828 -0.00017 -0.00011 -0.00072 -0.00083 1.76745 A33 1.97152 0.00009 0.00022 -0.00025 -0.00002 1.97150 D1 -1.02768 0.00000 -0.00010 0.00096 0.00086 -1.02681 D2 1.11021 0.00000 -0.00018 0.00095 0.00077 1.11098 D3 -2.96748 0.00001 -0.00008 0.00104 0.00096 -2.96652 D4 -3.11506 0.00000 -0.00015 0.00108 0.00093 -3.11413 D5 -0.97717 0.00000 -0.00023 0.00106 0.00084 -0.97633 D6 1.22833 0.00001 -0.00013 0.00115 0.00103 1.22935 D7 1.05501 0.00000 -0.00008 0.00094 0.00086 1.05587 D8 -3.09028 0.00000 -0.00016 0.00092 0.00076 -3.08952 D9 -0.88478 0.00001 -0.00006 0.00101 0.00095 -0.88383 D10 1.14827 0.00000 -0.00023 0.00006 -0.00017 1.14810 D11 -0.88309 0.00001 -0.00015 -0.00015 -0.00030 -0.88339 D12 -3.01705 -0.00001 -0.00017 -0.00077 -0.00094 -3.01798 D13 -2.99723 0.00000 -0.00028 0.00002 -0.00026 -2.99750 D14 1.25459 0.00001 -0.00020 -0.00019 -0.00039 1.25420 D15 -0.87937 -0.00001 -0.00022 -0.00081 -0.00103 -0.88040 D16 -1.06753 -0.00001 -0.00034 0.00000 -0.00034 -1.06788 D17 -3.09889 0.00000 -0.00026 -0.00021 -0.00047 -3.09937 D18 1.05034 -0.00002 -0.00028 -0.00083 -0.00111 1.04922 D19 -1.12670 0.00000 -0.00019 0.00067 0.00048 -1.12621 D20 3.11982 0.00000 -0.00016 0.00070 0.00054 3.12037 D21 1.09061 0.00001 -0.00005 0.00065 0.00060 1.09121 D22 -0.71384 0.00000 0.00012 0.00173 0.00185 -0.71199 D23 -2.91978 0.00004 0.00016 0.00256 0.00272 -2.91706 D24 1.31528 0.00007 0.00002 0.00277 0.00279 1.31806 D25 1.40331 -0.00004 0.00015 0.00069 0.00084 1.40415 D26 -0.80263 -0.00001 0.00019 0.00152 0.00171 -0.80092 D27 -2.85075 0.00003 0.00005 0.00172 0.00177 -2.84898 D28 -2.85400 -0.00004 0.00010 0.00094 0.00104 -2.85297 D29 1.22324 -0.00001 0.00013 0.00178 0.00191 1.22515 D30 -0.82488 0.00003 -0.00001 0.00198 0.00197 -0.82291 D31 1.11137 -0.00005 -0.00013 0.00031 0.00017 1.11154 D32 -0.97303 -0.00005 -0.00011 0.00012 0.00001 -0.97301 D33 -3.08307 -0.00005 -0.00011 0.00027 0.00016 -3.08291 D34 -1.08512 0.00000 -0.00011 0.00100 0.00089 -1.08424 D35 3.11366 0.00000 -0.00009 0.00081 0.00072 3.11439 D36 1.00362 0.00001 -0.00009 0.00096 0.00088 1.00449 D37 -3.09359 0.00006 -0.00002 0.00103 0.00101 -3.09258 D38 1.10520 0.00005 0.00001 0.00084 0.00085 1.10605 D39 -1.00485 0.00006 0.00001 0.00099 0.00100 -1.00385 D40 -1.55235 -0.00003 -0.00052 0.00168 0.00116 -1.55119 D41 0.52853 0.00003 -0.00056 0.00236 0.00180 0.53034 D42 2.60396 0.00001 -0.00061 0.00189 0.00128 2.60524 D43 1.91768 -0.00005 -0.00202 -0.00249 -0.00451 1.91316 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006416 0.001800 NO RMS Displacement 0.001755 0.001200 NO Predicted change in Energy=-9.494838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.837120 -1.400190 2.010021 2 6 0 2.197051 -0.844886 1.144201 3 1 0 2.636078 0.087445 1.499151 4 1 0 2.970029 -1.438286 0.656650 5 6 0 1.050229 -0.578578 0.185675 6 1 0 0.609391 -1.524950 -0.133885 7 6 0 -0.025638 0.310362 0.797489 8 1 0 0.402351 1.298513 0.972851 9 1 0 -0.316320 -0.089869 1.771390 10 6 0 -1.273035 0.469188 -0.056916 11 1 0 -1.009618 0.582937 -1.107212 12 6 0 -2.179006 1.583392 0.417836 13 1 0 -1.657998 2.535551 0.327854 14 1 0 -2.456046 1.441053 1.462909 15 1 0 -3.086766 1.627369 -0.181196 16 8 0 1.499178 -0.059406 -1.065544 17 8 0 2.094910 1.221128 -0.851736 18 1 0 3.022971 1.025606 -1.011179 19 8 0 -2.066576 -0.755502 0.031844 20 8 0 -1.738115 -1.639090 -0.864706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089751 0.000000 3 H 1.764194 1.089943 0.000000 4 H 1.765374 1.089644 1.774594 0.000000 5 C 2.149996 1.518187 2.164191 2.155585 0.000000 6 H 2.473704 2.148640 3.061712 2.490997 1.091822 7 C 2.804655 2.528864 2.761658 3.471545 1.523818 8 H 3.227582 2.800798 2.594844 3.766035 2.136086 9 H 2.532033 2.698231 2.970220 3.723031 2.149601 10 C 4.176106 3.900124 4.224718 4.706509 2.560121 11 H 4.664102 4.170164 4.508852 4.799390 2.695115 12 C 5.250341 5.057076 5.156757 5.974959 3.893068 13 H 5.525902 5.191838 5.079789 6.108856 4.129469 14 H 5.177188 5.194074 5.269089 6.195396 4.243136 15 H 6.181601 5.982261 6.160023 6.839955 4.702715 16 O 3.372092 2.446831 2.809229 2.651540 1.427110 17 O 3.889398 2.874475 2.665477 3.180180 2.325193 18 H 4.051960 2.970951 2.707690 2.975773 2.810263 19 O 4.423533 4.407249 4.997851 5.120934 3.125611 20 O 4.593847 4.489098 5.263299 4.951915 3.162728 6 7 8 9 10 6 H 0.000000 7 C 2.153855 0.000000 8 H 3.039683 1.091040 0.000000 9 H 2.558607 1.092320 1.755493 0.000000 10 C 2.743363 1.520274 2.134272 2.137885 0.000000 11 H 2.830503 2.161111 2.613880 3.036392 1.088783 12 C 4.212047 2.530165 2.655674 2.846315 1.512489 13 H 4.673534 2.799397 2.488237 3.282792 2.136843 14 H 4.554539 2.761907 2.903603 2.649021 2.157291 15 H 4.858079 3.473159 3.689703 3.799588 2.155562 16 O 1.951289 2.435711 2.683660 3.368257 2.996983 17 O 3.203595 2.836576 2.489952 3.796515 3.541215 18 H 3.619440 3.616196 3.298257 4.487520 4.435751 19 O 2.789322 2.426461 3.346652 2.555873 1.462003 20 O 2.461283 3.081532 4.072803 3.372031 2.305138 11 12 13 14 15 11 H 0.000000 12 C 2.166598 0.000000 13 H 2.508488 1.089106 0.000000 14 H 3.071487 1.090499 1.767245 0.000000 15 H 2.502576 1.088485 1.767853 1.770763 0.000000 16 O 2.590058 4.292813 4.317768 4.928311 4.965699 17 O 3.179725 4.473188 4.147706 5.110494 5.240651 18 H 4.057950 5.423447 5.097491 6.026055 6.195149 19 O 2.050861 2.373195 3.329503 2.650375 2.600817 20 O 2.350941 3.496239 4.342378 3.926894 3.599417 16 17 18 19 20 16 O 0.000000 17 O 1.428418 0.000000 18 H 1.871404 0.961742 0.000000 19 O 3.795183 4.691029 5.492152 0.000000 20 O 3.607743 4.782583 5.458022 1.300929 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 1.843952 -1.331779 2.061328 2 6 0 2.201973 -0.795121 1.183048 3 1 0 2.631573 0.149645 1.515969 4 1 0 2.981805 -1.393648 0.712992 5 6 0 1.056164 -0.563029 0.214467 6 1 0 0.624755 -1.520961 -0.082730 7 6 0 -0.029566 0.331356 0.800375 8 1 0 0.389125 1.327336 0.952333 9 1 0 -0.320074 -0.046968 1.783044 10 6 0 -1.275360 0.457715 -0.061753 11 1 0 -1.009337 0.547508 -1.113711 12 6 0 -2.192708 1.575364 0.382047 13 1 0 -1.679772 2.529557 0.269947 14 1 0 -2.472084 1.456741 1.429456 15 1 0 -3.098750 1.596308 -0.220819 16 8 0 1.504844 -0.071333 -1.047899 17 8 0 2.088571 1.219374 -0.864282 18 1 0 3.018856 1.028161 -1.015791 19 8 0 -2.058420 -0.771359 0.055068 20 8 0 -1.719129 -1.674133 -0.818027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2467917 1.0064189 0.8988522 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 501.1608933560 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 = 501.1489123827 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 -0.000138 0.000375 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.865820006 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001546 0.000004957 -0.000023445 2 6 0.000015350 0.000010874 -0.000013257 3 1 -0.000013072 -0.000022681 -0.000012066 4 1 -0.000012639 0.000014062 0.000015180 5 6 -0.000006397 -0.000043760 0.000079996 6 1 0.000008544 0.000012298 -0.000006756 7 6 0.000020383 0.000009245 -0.000032639 8 1 -0.000014147 -0.000007912 -0.000004641 9 1 0.000010092 0.000005898 -0.000038315 10 6 -0.000016266 -0.000091583 0.000025436 11 1 -0.000007202 -0.000008715 0.000027658 12 6 -0.000020538 0.000049187 0.000018511 13 1 -0.000019936 -0.000020683 -0.000000743 14 1 0.000006955 0.000002833 -0.000019536 15 1 0.000013363 -0.000000626 0.000014604 16 8 -0.000031069 -0.000003759 -0.000008368 17 8 0.000093449 -0.000021978 -0.000012286 18 1 -0.000075954 0.000037323 0.000020797 19 8 0.000017774 0.000114182 -0.000022795 20 8 0.000029763 -0.000039163 -0.000007334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114182 RMS 0.000032658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090548 RMS 0.000019083 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= -9.77D-07 DEPred=-9.49D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.07D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00318 0.00341 0.00385 0.00458 0.00532 Eigenvalues --- 0.00702 0.01200 0.03402 0.03838 0.04190 Eigenvalues --- 0.04586 0.04808 0.05125 0.05566 0.05612 Eigenvalues --- 0.05712 0.05797 0.07648 0.07810 0.08612 Eigenvalues --- 0.12508 0.15565 0.15976 0.16000 0.16003 Eigenvalues --- 0.16009 0.16042 0.16075 0.17238 0.17732 Eigenvalues --- 0.19515 0.20453 0.22141 0.25584 0.27422 Eigenvalues --- 0.29049 0.29694 0.30347 0.31890 0.33763 Eigenvalues --- 0.33969 0.34072 0.34096 0.34143 0.34185 Eigenvalues --- 0.34233 0.34279 0.34435 0.35025 0.35774 Eigenvalues --- 0.36281 0.44773 0.53708 0.55923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.21673041D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06104 -0.04611 -0.00518 -0.00975 Iteration 1 RMS(Cart)= 0.00116704 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 -0.00002 0.00003 -0.00005 -0.00002 2.05931 R2 2.05969 -0.00003 0.00003 -0.00009 -0.00006 2.05963 R3 2.05913 -0.00002 0.00003 -0.00006 -0.00003 2.05910 R4 2.86896 -0.00003 0.00003 -0.00011 -0.00008 2.86888 R5 2.06324 -0.00001 0.00000 -0.00009 -0.00009 2.06315 R6 2.87960 -0.00002 0.00002 -0.00011 -0.00010 2.87950 R7 2.69685 0.00000 0.00003 0.00013 0.00016 2.69701 R8 2.06177 -0.00001 0.00002 -0.00006 -0.00004 2.06172 R9 2.06419 -0.00004 0.00002 -0.00013 -0.00010 2.06408 R10 2.87290 -0.00002 0.00004 -0.00003 0.00002 2.87292 R11 2.05750 -0.00003 0.00002 -0.00010 -0.00007 2.05743 R12 2.85819 0.00004 0.00003 0.00012 0.00014 2.85833 R13 2.76279 -0.00009 -0.00001 -0.00030 -0.00032 2.76247 R14 2.05811 -0.00003 0.00002 -0.00007 -0.00005 2.05806 R15 2.06075 -0.00002 0.00002 -0.00007 -0.00005 2.06069 R16 2.05694 -0.00002 0.00002 -0.00005 -0.00003 2.05691 R17 2.69932 0.00002 -0.00004 0.00004 0.00000 2.69931 R18 1.81743 -0.00008 0.00005 -0.00014 -0.00008 1.81735 R19 2.45840 0.00004 0.00008 0.00025 0.00033 2.45873 A1 1.88618 0.00001 -0.00002 0.00003 0.00001 1.88619 A2 1.88840 0.00000 -0.00001 -0.00002 -0.00003 1.88837 A3 1.91932 -0.00001 0.00001 -0.00009 -0.00009 1.91924 A4 1.90266 0.00000 0.00001 0.00004 0.00004 1.90270 A5 1.93888 0.00000 0.00002 -0.00002 -0.00001 1.93888 A6 1.92718 0.00001 0.00000 0.00008 0.00008 1.92726 A7 1.91532 -0.00001 0.00002 0.00006 0.00008 1.91539 A8 1.96294 0.00002 -0.00003 0.00008 0.00005 1.96298 A9 1.96030 0.00000 -0.00001 -0.00003 -0.00004 1.96026 A10 1.91568 0.00000 0.00004 0.00012 0.00016 1.91585 A11 1.75762 0.00000 -0.00001 -0.00002 -0.00003 1.75759 A12 1.94110 -0.00003 -0.00001 -0.00021 -0.00022 1.94088 A13 1.89223 0.00000 -0.00003 -0.00006 -0.00009 1.89213 A14 1.90934 -0.00001 0.00002 0.00001 0.00003 1.90937 A15 1.99830 0.00001 0.00001 0.00010 0.00010 1.99841 A16 1.86809 0.00000 0.00002 0.00010 0.00012 1.86821 A17 1.89397 -0.00001 -0.00003 -0.00011 -0.00014 1.89383 A18 1.89759 0.00000 0.00001 -0.00004 -0.00002 1.89757 A19 1.93322 -0.00001 -0.00001 -0.00016 -0.00017 1.93305 A20 1.97364 0.00001 -0.00003 0.00000 -0.00002 1.97361 A21 1.90045 0.00000 0.00005 0.00029 0.00034 1.90080 A22 1.95061 0.00000 -0.00002 -0.00004 -0.00006 1.95055 A23 1.85188 -0.00001 0.00005 -0.00007 -0.00002 1.85186 A24 1.84722 0.00000 -0.00004 0.00000 -0.00004 1.84718 A25 1.90875 0.00001 0.00000 0.00007 0.00007 1.90882 A26 1.93567 0.00000 0.00001 -0.00005 -0.00004 1.93563 A27 1.93538 0.00000 -0.00001 -0.00002 -0.00003 1.93535 A28 1.89107 0.00000 0.00001 0.00004 0.00005 1.89111 A29 1.89459 -0.00001 0.00000 -0.00002 -0.00002 1.89456 A30 1.89739 0.00000 -0.00001 -0.00002 -0.00002 1.89737 A31 1.90297 -0.00002 -0.00002 0.00009 0.00007 1.90303 A32 1.76745 0.00004 -0.00002 0.00024 0.00023 1.76767 A33 1.97150 0.00000 -0.00003 0.00001 -0.00001 1.97149 D1 -1.02681 0.00000 0.00006 0.00055 0.00060 -1.02621 D2 1.11098 0.00001 0.00010 0.00080 0.00090 1.11188 D3 -2.96652 -0.00001 0.00006 0.00056 0.00062 -2.96590 D4 -3.11413 0.00000 0.00007 0.00059 0.00066 -3.11347 D5 -0.97633 0.00001 0.00012 0.00084 0.00096 -0.97537 D6 1.22935 -0.00001 0.00007 0.00060 0.00067 1.23002 D7 1.05587 0.00000 0.00005 0.00051 0.00056 1.05643 D8 -3.08952 0.00001 0.00010 0.00076 0.00086 -3.08866 D9 -0.88383 -0.00001 0.00005 0.00052 0.00057 -0.88326 D10 1.14810 0.00000 0.00004 0.00004 0.00008 1.14818 D11 -0.88339 -0.00001 0.00002 -0.00005 -0.00003 -0.88341 D12 -3.01798 0.00000 -0.00002 -0.00008 -0.00009 -3.01808 D13 -2.99750 0.00001 0.00007 0.00026 0.00033 -2.99717 D14 1.25420 0.00001 0.00005 0.00017 0.00022 1.25442 D15 -0.88040 0.00001 0.00001 0.00014 0.00016 -0.88024 D16 -1.06788 0.00000 0.00008 0.00019 0.00027 -1.06760 D17 -3.09937 0.00000 0.00006 0.00010 0.00016 -3.09920 D18 1.04922 0.00000 0.00002 0.00007 0.00010 1.04932 D19 -1.12621 -0.00001 0.00003 0.00004 0.00006 -1.12615 D20 3.12037 0.00000 0.00001 -0.00001 0.00001 3.12037 D21 1.09121 0.00000 -0.00003 -0.00005 -0.00008 1.09113 D22 -0.71199 0.00000 0.00005 0.00043 0.00048 -0.71151 D23 -2.91706 0.00000 0.00011 0.00062 0.00072 -2.91634 D24 1.31806 -0.00001 0.00014 0.00043 0.00056 1.31863 D25 1.40415 0.00001 0.00000 0.00034 0.00033 1.40448 D26 -0.80092 0.00001 0.00005 0.00052 0.00057 -0.80035 D27 -2.84898 0.00000 0.00008 0.00033 0.00041 -2.84857 D28 -2.85297 0.00001 0.00001 0.00038 0.00039 -2.85257 D29 1.22515 0.00000 0.00006 0.00056 0.00063 1.22578 D30 -0.82291 -0.00001 0.00010 0.00038 0.00047 -0.82244 D31 1.11154 0.00000 0.00005 0.00050 0.00055 1.11209 D32 -0.97301 0.00000 0.00003 0.00044 0.00047 -0.97254 D33 -3.08291 0.00000 0.00004 0.00050 0.00054 -3.08237 D34 -1.08424 0.00000 0.00009 0.00075 0.00085 -1.08339 D35 3.11439 0.00000 0.00008 0.00069 0.00077 3.11516 D36 1.00449 0.00000 0.00009 0.00076 0.00084 1.00534 D37 -3.09258 0.00001 0.00007 0.00086 0.00093 -3.09165 D38 1.10605 0.00000 0.00006 0.00080 0.00085 1.10690 D39 -1.00385 0.00001 0.00006 0.00086 0.00092 -1.00292 D40 -1.55119 0.00003 0.00024 0.00439 0.00463 -1.54656 D41 0.53034 0.00002 0.00028 0.00431 0.00459 0.53493 D42 2.60524 0.00002 0.00026 0.00423 0.00449 2.60973 D43 1.91316 0.00000 -0.00069 -0.00090 -0.00159 1.91157 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006154 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-2.306983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.837094 -1.401442 2.008986 2 6 0 2.196869 -0.845156 1.143748 3 1 0 2.635231 0.087104 1.499603 4 1 0 2.970277 -1.437680 0.655852 5 6 0 1.050028 -0.578705 0.185352 6 1 0 0.609374 -1.524957 -0.134652 7 6 0 -0.025851 0.310033 0.797310 8 1 0 0.402138 1.298148 0.972732 9 1 0 -0.316534 -0.090362 1.771081 10 6 0 -1.273278 0.469140 -0.057016 11 1 0 -1.009742 0.582679 -1.107263 12 6 0 -2.178740 1.583942 0.417545 13 1 0 -1.657588 2.535913 0.326730 14 1 0 -2.455301 1.442252 1.462803 15 1 0 -3.086779 1.627779 -0.181047 16 8 0 1.498953 -0.058877 -1.065700 17 8 0 2.094502 1.221658 -0.851401 18 1 0 3.022779 1.026222 -1.009424 19 8 0 -2.067485 -0.754922 0.031708 20 8 0 -1.735759 -1.640980 -0.861450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089738 0.000000 3 H 1.764160 1.089909 0.000000 4 H 1.765330 1.089627 1.774581 0.000000 5 C 2.149886 1.518145 2.164123 2.155589 0.000000 6 H 2.473406 2.148622 3.061638 2.491260 1.091774 7 C 2.804973 2.528828 2.761209 3.471497 1.523767 8 H 3.228112 2.800725 2.594403 3.765701 2.135956 9 H 2.532517 2.698232 2.969531 3.723188 2.149537 10 C 4.176345 3.900146 4.224389 4.706581 2.560171 11 H 4.663928 4.169907 4.508567 4.799060 2.694870 12 C 5.250916 5.057059 5.156132 5.974894 3.893058 13 H 5.526803 5.191916 5.079429 6.108592 4.129409 14 H 5.177795 5.193912 5.267950 6.195326 4.243051 15 H 6.181986 5.982260 6.159518 6.839983 4.702764 16 O 3.372020 2.446832 2.809487 2.651345 1.427195 17 O 3.889566 2.874512 2.665863 3.179760 2.325315 18 H 4.050951 2.969905 2.706908 2.974343 2.809809 19 O 4.424178 4.407890 4.997926 5.121988 3.126267 20 O 4.589342 4.485502 5.259886 4.948769 3.159879 6 7 8 9 10 6 H 0.000000 7 C 2.153893 0.000000 8 H 3.039600 1.091017 0.000000 9 H 2.558747 1.092265 1.755509 0.000000 10 C 2.743507 1.520284 2.134164 2.137836 0.000000 11 H 2.830131 2.160967 2.613748 3.036180 1.088743 12 C 4.212334 2.530216 2.655342 2.846606 1.512565 13 H 4.673613 2.799741 2.488343 3.283580 2.136938 14 H 4.555044 2.761707 2.902738 2.649200 2.157307 15 H 4.858338 3.473171 3.689499 3.799614 2.155600 16 O 1.951305 2.435555 2.683231 3.368132 2.996918 17 O 3.203627 2.836407 2.489459 3.796301 3.541083 18 H 3.619152 3.615433 3.297066 4.486533 4.435485 19 O 2.790377 2.426633 3.346590 2.555951 1.461836 20 O 2.457915 3.079241 4.071032 3.368803 2.305127 11 12 13 14 15 11 H 0.000000 12 C 2.166593 0.000000 13 H 2.508219 1.089080 0.000000 14 H 3.071440 1.090471 1.767230 0.000000 15 H 2.502837 1.088471 1.767805 1.770714 0.000000 16 O 2.589763 4.292353 4.316891 4.927762 4.965517 17 O 3.179636 4.472367 4.146497 5.109296 5.240227 18 H 4.058020 5.422461 5.096107 6.024478 6.194737 19 O 2.050672 2.373086 3.329362 2.650662 2.600286 20 O 2.352060 3.497454 4.343308 3.927621 3.601803 16 17 18 19 20 16 O 0.000000 17 O 1.428415 0.000000 18 H 1.871537 0.961699 0.000000 19 O 3.795822 4.691363 5.492469 0.000000 20 O 3.606679 4.781809 5.457064 1.301104 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 1.843413 -1.335354 2.059027 2 6 0 2.201478 -0.796627 1.182049 3 1 0 2.630249 0.147715 1.517125 4 1 0 2.981909 -1.393664 0.711134 5 6 0 1.055907 -0.563312 0.213547 6 1 0 0.624835 -1.520809 -0.085364 7 6 0 -0.030064 0.330095 0.800365 8 1 0 0.388512 1.325888 0.953693 9 1 0 -0.320823 -0.049592 1.782373 10 6 0 -1.275656 0.457679 -0.061892 11 1 0 -1.009220 0.548541 -1.113613 12 6 0 -2.192704 1.575329 0.382780 13 1 0 -1.679657 2.529485 0.271138 14 1 0 -2.471896 1.456091 1.430139 15 1 0 -3.098857 1.596797 -0.219876 16 8 0 1.504879 -0.069416 -1.047951 17 8 0 2.088275 1.221123 -0.862136 18 1 0 3.018827 1.030280 -1.012191 19 8 0 -2.059332 -0.770968 0.053184 20 8 0 -1.716455 -1.675034 -0.817433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2466323 1.0069241 0.8988589 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 501.1832628464 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 = 501.1712814072 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000458 0.000096 -0.000101 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.865820311 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002902 0.000002941 -0.000010697 2 6 0.000000567 0.000004812 0.000000159 3 1 0.000003620 -0.000005240 -0.000002276 4 1 -0.000008184 0.000007658 0.000005384 5 6 0.000032320 -0.000000069 0.000019765 6 1 -0.000005077 0.000001010 -0.000007869 7 6 -0.000001359 0.000001958 -0.000034960 8 1 -0.000008486 -0.000000378 0.000009449 9 1 0.000002334 0.000000981 -0.000001047 10 6 0.000006582 -0.000045099 0.000006640 11 1 0.000000741 0.000011023 -0.000006070 12 6 -0.000010832 -0.000006524 0.000001270 13 1 -0.000004467 -0.000016843 -0.000001869 14 1 0.000001485 0.000003505 -0.000001148 15 1 0.000005722 0.000000072 0.000007039 16 8 -0.000006404 -0.000011854 0.000002636 17 8 0.000033853 -0.000009363 0.000003922 18 1 -0.000035317 0.000010001 0.000004465 19 8 0.000009362 -0.000034148 -0.000084135 20 8 -0.000019364 0.000085554 0.000089342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089342 RMS 0.000023430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125048 RMS 0.000016238 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= -3.05D-07 DEPred=-2.31D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.87D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00222 0.00320 0.00400 0.00436 0.00511 Eigenvalues --- 0.00694 0.01201 0.03411 0.03815 0.04202 Eigenvalues --- 0.04576 0.04892 0.05263 0.05574 0.05632 Eigenvalues --- 0.05716 0.05798 0.07654 0.07877 0.08609 Eigenvalues --- 0.12512 0.15332 0.15935 0.16000 0.16001 Eigenvalues --- 0.16006 0.16068 0.16131 0.17074 0.17814 Eigenvalues --- 0.19532 0.20603 0.22016 0.25730 0.27491 Eigenvalues --- 0.29252 0.29645 0.30549 0.31980 0.33960 Eigenvalues --- 0.33996 0.34082 0.34110 0.34152 0.34203 Eigenvalues --- 0.34241 0.34268 0.34471 0.34947 0.35299 Eigenvalues --- 0.36663 0.45055 0.52782 0.69193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.26973381D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30427 -0.25424 -0.04730 -0.00368 0.00094 Iteration 1 RMS(Cart)= 0.00113113 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 -0.00001 0.00000 -0.00003 -0.00003 2.05928 R2 2.05963 0.00000 -0.00002 0.00000 -0.00003 2.05960 R3 2.05910 -0.00001 -0.00001 -0.00003 -0.00004 2.05906 R4 2.86888 -0.00001 -0.00003 -0.00001 -0.00005 2.86883 R5 2.06315 0.00000 -0.00004 -0.00001 -0.00005 2.06311 R6 2.87950 0.00001 -0.00004 0.00003 -0.00001 2.87949 R7 2.69701 -0.00002 0.00008 -0.00001 0.00007 2.69708 R8 2.06172 0.00000 -0.00002 0.00000 -0.00002 2.06170 R9 2.06408 0.00000 -0.00003 0.00000 -0.00004 2.06405 R10 2.87292 0.00000 0.00001 0.00005 0.00007 2.87299 R11 2.05743 0.00001 -0.00003 0.00003 0.00001 2.05743 R12 2.85833 -0.00001 0.00004 -0.00001 0.00002 2.85836 R13 2.76247 -0.00004 -0.00009 -0.00019 -0.00028 2.76219 R14 2.05806 -0.00002 -0.00001 -0.00005 -0.00006 2.05800 R15 2.06069 0.00000 -0.00002 0.00000 -0.00002 2.06067 R16 2.05691 -0.00001 -0.00001 -0.00002 -0.00003 2.05689 R17 2.69931 0.00000 0.00002 -0.00009 -0.00007 2.69924 R18 1.81735 -0.00004 -0.00002 -0.00006 -0.00008 1.81727 R19 2.45873 -0.00013 0.00015 -0.00018 -0.00002 2.45871 A1 1.88619 0.00000 0.00000 0.00001 0.00001 1.88620 A2 1.88837 0.00000 -0.00001 -0.00003 -0.00004 1.88834 A3 1.91924 0.00000 -0.00003 -0.00002 -0.00004 1.91919 A4 1.90270 0.00000 0.00002 -0.00002 0.00000 1.90270 A5 1.93888 0.00001 -0.00001 0.00007 0.00006 1.93894 A6 1.92726 0.00000 0.00002 -0.00002 0.00000 1.92726 A7 1.91539 0.00000 0.00002 0.00010 0.00012 1.91551 A8 1.96298 0.00000 0.00001 0.00001 0.00003 1.96301 A9 1.96026 0.00000 -0.00001 -0.00003 -0.00004 1.96022 A10 1.91585 0.00000 0.00005 0.00001 0.00006 1.91591 A11 1.75759 0.00000 -0.00001 -0.00006 -0.00007 1.75752 A12 1.94088 0.00000 -0.00006 -0.00004 -0.00010 1.94078 A13 1.89213 -0.00001 -0.00006 -0.00004 -0.00011 1.89202 A14 1.90937 -0.00001 0.00003 -0.00001 0.00002 1.90939 A15 1.99841 0.00003 0.00004 0.00027 0.00031 1.99872 A16 1.86821 0.00000 0.00005 -0.00009 -0.00004 1.86817 A17 1.89383 -0.00001 -0.00006 -0.00012 -0.00017 1.89366 A18 1.89757 -0.00001 0.00000 -0.00003 -0.00003 1.89754 A19 1.93305 0.00000 -0.00005 0.00001 -0.00004 1.93301 A20 1.97361 0.00000 -0.00003 -0.00012 -0.00014 1.97347 A21 1.90080 0.00002 0.00016 0.00030 0.00046 1.90126 A22 1.95055 0.00000 -0.00004 -0.00008 -0.00012 1.95043 A23 1.85186 0.00001 0.00001 0.00019 0.00020 1.85206 A24 1.84718 -0.00003 -0.00004 -0.00028 -0.00032 1.84686 A25 1.90882 -0.00001 0.00002 -0.00008 -0.00006 1.90875 A26 1.93563 0.00000 -0.00002 0.00004 0.00002 1.93565 A27 1.93535 0.00000 -0.00002 0.00003 0.00002 1.93537 A28 1.89111 0.00000 0.00002 0.00001 0.00003 1.89115 A29 1.89456 0.00000 0.00000 0.00000 0.00000 1.89456 A30 1.89737 0.00000 0.00000 0.00001 0.00000 1.89737 A31 1.90303 -0.00002 0.00003 -0.00006 -0.00003 1.90300 A32 1.76767 0.00000 0.00003 0.00005 0.00008 1.76776 A33 1.97149 -0.00002 -0.00002 -0.00008 -0.00009 1.97139 D1 -1.02621 0.00000 0.00023 0.00009 0.00033 -1.02588 D2 1.11188 0.00000 0.00032 0.00019 0.00051 1.11239 D3 -2.96590 0.00000 0.00024 0.00012 0.00036 -2.96554 D4 -3.11347 0.00000 0.00026 0.00004 0.00030 -3.11317 D5 -0.97537 0.00000 0.00034 0.00014 0.00048 -0.97490 D6 1.23002 0.00000 0.00026 0.00007 0.00033 1.23035 D7 1.05643 0.00000 0.00022 0.00004 0.00026 1.05669 D8 -3.08866 0.00000 0.00030 0.00013 0.00043 -3.08823 D9 -0.88326 0.00000 0.00023 0.00006 0.00029 -0.88298 D10 1.14818 -0.00001 0.00002 -0.00036 -0.00033 1.14785 D11 -0.88341 0.00000 -0.00002 -0.00021 -0.00023 -0.88365 D12 -3.01808 0.00000 -0.00007 -0.00036 -0.00043 -3.01850 D13 -2.99717 0.00000 0.00009 -0.00021 -0.00012 -2.99728 D14 1.25442 0.00001 0.00005 -0.00007 -0.00002 1.25440 D15 -0.88024 0.00000 0.00000 -0.00021 -0.00021 -0.88045 D16 -1.06760 0.00000 0.00007 -0.00029 -0.00022 -1.06782 D17 -3.09920 0.00000 0.00003 -0.00015 -0.00012 -3.09932 D18 1.04932 0.00000 -0.00002 -0.00029 -0.00032 1.04900 D19 -1.12615 0.00000 0.00006 0.00006 0.00011 -1.12604 D20 3.12037 0.00000 0.00004 -0.00002 0.00003 3.12040 D21 1.09113 0.00000 0.00002 0.00002 0.00004 1.09117 D22 -0.71151 -0.00001 0.00024 0.00080 0.00104 -0.71047 D23 -2.91634 -0.00001 0.00036 0.00099 0.00135 -2.91499 D24 1.31863 0.00001 0.00032 0.00122 0.00153 1.32016 D25 1.40448 0.00000 0.00014 0.00084 0.00098 1.40546 D26 -0.80035 0.00000 0.00026 0.00103 0.00129 -0.79906 D27 -2.84857 0.00002 0.00022 0.00125 0.00147 -2.84710 D28 -2.85257 -0.00001 0.00017 0.00065 0.00082 -2.85175 D29 1.22578 -0.00001 0.00029 0.00084 0.00113 1.22691 D30 -0.82244 0.00001 0.00025 0.00106 0.00131 -0.82113 D31 1.11209 0.00000 0.00018 0.00040 0.00057 1.11266 D32 -0.97254 0.00000 0.00015 0.00042 0.00056 -0.97198 D33 -3.08237 -0.00001 0.00018 0.00036 0.00054 -3.08183 D34 -1.08339 0.00000 0.00030 0.00054 0.00084 -1.08255 D35 3.11516 0.00000 0.00027 0.00056 0.00083 3.11599 D36 1.00534 0.00000 0.00030 0.00051 0.00081 1.00614 D37 -3.09165 0.00001 0.00033 0.00052 0.00085 -3.09081 D38 1.10690 0.00001 0.00030 0.00054 0.00084 1.10774 D39 -1.00292 0.00001 0.00033 0.00048 0.00081 -1.00211 D40 -1.54656 0.00000 0.00147 0.00192 0.00339 -1.54317 D41 0.53493 0.00001 0.00150 0.00220 0.00369 0.53862 D42 2.60973 0.00001 0.00144 0.00206 0.00350 2.61323 D43 1.91157 0.00000 -0.00050 0.00038 -0.00012 1.91145 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005453 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.020157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.837363 -1.402325 2.008248 2 6 0 2.196946 -0.845177 1.143504 3 1 0 2.634618 0.087103 1.500113 4 1 0 2.970833 -1.436844 0.655377 5 6 0 1.050119 -0.578887 0.185084 6 1 0 0.609925 -1.525133 -0.135483 7 6 0 -0.026206 0.309212 0.797176 8 1 0 0.401547 1.297304 0.973229 9 1 0 -0.317029 -0.091716 1.770665 10 6 0 -1.273564 0.468819 -0.057220 11 1 0 -1.009900 0.582105 -1.107467 12 6 0 -2.178165 1.584437 0.417102 13 1 0 -1.656494 2.535999 0.325381 14 1 0 -2.454273 1.443584 1.462581 15 1 0 -3.086470 1.628430 -0.181049 16 8 0 1.499013 -0.058280 -1.065696 17 8 0 2.094014 1.222346 -0.850682 18 1 0 3.022382 1.027412 -1.008541 19 8 0 -2.069067 -0.754209 0.031738 20 8 0 -1.735402 -1.642391 -0.858565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.764146 1.089896 0.000000 4 H 1.765278 1.089606 1.774552 0.000000 5 C 2.149821 1.518121 2.164135 2.155553 0.000000 6 H 2.473311 2.148670 3.061676 2.491414 1.091749 7 C 2.805163 2.528825 2.761057 3.471464 1.523762 8 H 3.228131 2.800477 2.593993 3.765345 2.135863 9 H 2.532893 2.698352 2.969410 3.723342 2.149534 10 C 4.176746 3.900354 4.224320 4.706831 2.560449 11 H 4.663962 4.169875 4.508548 4.798959 2.694859 12 C 5.251377 5.056904 5.155367 5.974705 3.893022 13 H 5.527157 5.191403 5.078457 6.107744 4.128916 14 H 5.178329 5.193657 5.266713 6.195177 4.243011 15 H 6.182445 5.982278 6.158965 6.840061 4.702943 16 O 3.371953 2.446811 2.809647 2.651186 1.427231 17 O 3.889505 2.874374 2.665946 3.179358 2.325289 18 H 4.050791 2.969719 2.707007 2.973859 2.809761 19 O 4.425702 4.409440 4.998858 5.124013 3.127870 20 O 4.587035 4.484103 5.258477 4.948021 3.159014 6 7 8 9 10 6 H 0.000000 7 C 2.153911 0.000000 8 H 3.039541 1.091005 0.000000 9 H 2.558775 1.092246 1.755457 0.000000 10 C 2.743993 1.520319 2.134059 2.137831 0.000000 11 H 2.830024 2.160969 2.613998 3.036074 1.088747 12 C 4.212864 2.530135 2.654550 2.847007 1.512577 13 H 4.673525 2.799823 2.487891 3.284493 2.136879 14 H 4.555918 2.761353 2.901133 2.649504 2.157321 15 H 4.859050 3.473108 3.688938 3.799723 2.155611 16 O 1.951264 2.435495 2.683143 3.368096 2.997005 17 O 3.203541 2.836298 2.489320 3.796228 3.540899 18 H 3.619070 3.615288 3.296820 4.486435 4.435334 19 O 2.792720 2.426941 3.346497 2.555856 1.461689 20 O 2.457062 3.077593 4.069867 3.365891 2.304919 11 12 13 14 15 11 H 0.000000 12 C 2.166524 0.000000 13 H 2.507755 1.089047 0.000000 14 H 3.071401 1.090459 1.767214 0.000000 15 H 2.503036 1.088457 1.767763 1.770695 0.000000 16 O 2.589687 4.291719 4.315391 4.927093 4.965304 17 O 3.179642 4.471007 4.144287 5.107548 5.239344 18 H 4.058002 5.421109 5.093825 6.022739 6.193871 19 O 2.050697 2.372694 3.328950 2.650658 2.599491 20 O 2.353017 3.497969 4.343604 3.927815 3.603149 16 17 18 19 20 16 O 0.000000 17 O 1.428377 0.000000 18 H 1.871537 0.961658 0.000000 19 O 3.797350 4.692193 5.493560 0.000000 20 O 3.607457 4.782385 5.457733 1.301091 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 1.843394 -1.339171 2.056559 2 6 0 2.201444 -0.798518 1.180780 3 1 0 2.629639 0.145358 1.517855 4 1 0 2.982304 -1.394229 0.708947 5 6 0 1.056036 -0.563946 0.212427 6 1 0 0.625302 -1.520994 -0.088309 7 6 0 -0.030295 0.328253 0.800404 8 1 0 0.388189 1.323770 0.955675 9 1 0 -0.321362 -0.053173 1.781625 10 6 0 -1.275704 0.457636 -0.061911 11 1 0 -1.009004 0.549538 -1.113480 12 6 0 -2.191764 1.575689 0.383824 13 1 0 -1.678021 2.529477 0.272556 14 1 0 -2.470649 1.456012 1.431201 15 1 0 -3.098115 1.598235 -0.218471 16 8 0 1.505192 -0.067738 -1.048138 17 8 0 2.088229 1.222572 -0.859908 18 1 0 3.018852 1.032272 -1.009946 19 8 0 -2.060900 -0.770000 0.051721 20 8 0 -1.716126 -1.675057 -0.817095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2468273 1.0070721 0.8986613 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 501.1868914990 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 = 501.1749099208 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000530 0.000015 0.000058 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.865820444 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001072 -0.000000037 0.000001423 2 6 -0.000010362 -0.000001096 0.000008413 3 1 0.000004956 0.000003023 -0.000001456 4 1 0.000000669 0.000000018 -0.000002948 5 6 0.000024045 0.000017934 -0.000023979 6 1 -0.000011840 -0.000010000 -0.000000446 7 6 -0.000008574 -0.000000749 -0.000025792 8 1 -0.000002967 0.000004580 0.000014427 9 1 -0.000001194 -0.000004326 0.000011174 10 6 0.000012042 0.000015161 0.000018666 11 1 -0.000001077 -0.000000270 -0.000011126 12 6 0.000001193 -0.000003720 -0.000003563 13 1 0.000000977 0.000003149 0.000000832 14 1 -0.000000760 0.000001324 0.000005868 15 1 -0.000001126 -0.000000840 0.000000249 16 8 -0.000007304 -0.000029234 0.000009601 17 8 0.000000608 0.000026409 0.000007741 18 1 0.000002924 -0.000004724 -0.000003442 19 8 0.000020577 -0.000077584 -0.000078616 20 8 -0.000023858 0.000060981 0.000072973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078616 RMS 0.000021613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098206 RMS 0.000011307 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= -1.33D-07 DEPred=-1.02D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.66D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00160 0.00327 0.00406 0.00426 0.00504 Eigenvalues --- 0.00682 0.01202 0.03456 0.03932 0.04212 Eigenvalues --- 0.04628 0.04868 0.05305 0.05581 0.05630 Eigenvalues --- 0.05716 0.05798 0.07647 0.07954 0.08610 Eigenvalues --- 0.12500 0.15906 0.15988 0.15999 0.16004 Eigenvalues --- 0.16073 0.16138 0.16412 0.17243 0.17958 Eigenvalues --- 0.19510 0.20695 0.22844 0.25877 0.27714 Eigenvalues --- 0.29206 0.29695 0.31005 0.32256 0.33944 Eigenvalues --- 0.33988 0.34074 0.34111 0.34138 0.34193 Eigenvalues --- 0.34257 0.34289 0.34486 0.35153 0.36356 Eigenvalues --- 0.38001 0.44987 0.52285 0.65738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.77560968D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26436 -0.21849 -0.10239 0.05350 0.00302 Iteration 1 RMS(Cart)= 0.00054150 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 -0.00002 0.00001 0.00000 2.05927 R2 2.05960 0.00000 -0.00001 0.00001 0.00000 2.05960 R3 2.05906 0.00000 -0.00002 0.00001 -0.00001 2.05905 R4 2.86883 0.00000 -0.00001 -0.00002 -0.00003 2.86880 R5 2.06311 0.00001 0.00000 0.00002 0.00002 2.06312 R6 2.87949 0.00001 0.00000 -0.00001 0.00000 2.87949 R7 2.69708 -0.00002 -0.00001 0.00000 -0.00001 2.69707 R8 2.06170 0.00001 0.00000 0.00001 0.00000 2.06171 R9 2.06405 0.00001 -0.00001 0.00003 0.00002 2.06407 R10 2.87299 -0.00001 0.00001 -0.00002 -0.00002 2.87297 R11 2.05743 0.00001 0.00000 0.00002 0.00002 2.05746 R12 2.85836 0.00000 0.00002 -0.00001 0.00001 2.85837 R13 2.76219 0.00002 -0.00009 0.00006 -0.00003 2.76216 R14 2.05800 0.00000 -0.00002 0.00002 0.00000 2.05800 R15 2.06067 0.00001 -0.00001 0.00001 0.00000 2.06067 R16 2.05689 0.00000 -0.00001 0.00000 -0.00001 2.05688 R17 2.69924 0.00002 -0.00003 0.00008 0.00005 2.69929 R18 1.81727 0.00000 -0.00003 0.00002 -0.00002 1.81725 R19 2.45871 -0.00010 -0.00005 -0.00008 -0.00013 2.45858 A1 1.88620 0.00000 0.00001 0.00002 0.00003 1.88623 A2 1.88834 0.00000 -0.00001 0.00001 0.00000 1.88834 A3 1.91919 0.00000 -0.00001 0.00003 0.00002 1.91921 A4 1.90270 0.00000 -0.00001 -0.00001 -0.00002 1.90268 A5 1.93894 0.00000 0.00002 -0.00001 0.00001 1.93895 A6 1.92726 0.00000 0.00001 -0.00004 -0.00004 1.92722 A7 1.91551 0.00000 0.00004 0.00000 0.00004 1.91555 A8 1.96301 0.00000 0.00001 -0.00003 -0.00001 1.96300 A9 1.96022 0.00000 -0.00002 0.00005 0.00003 1.96025 A10 1.91591 -0.00001 0.00002 -0.00011 -0.00009 1.91582 A11 1.75752 0.00000 -0.00001 0.00001 0.00000 1.75752 A12 1.94078 0.00001 -0.00004 0.00007 0.00003 1.94081 A13 1.89202 0.00001 0.00001 0.00004 0.00004 1.89207 A14 1.90939 0.00000 -0.00002 -0.00001 -0.00003 1.90936 A15 1.99872 0.00000 0.00008 0.00000 0.00008 1.99880 A16 1.86817 0.00000 -0.00002 -0.00006 -0.00008 1.86809 A17 1.89366 0.00000 -0.00004 0.00003 0.00000 1.89366 A18 1.89754 0.00000 -0.00002 -0.00001 -0.00002 1.89752 A19 1.93301 0.00000 -0.00002 0.00001 0.00000 1.93300 A20 1.97347 0.00000 -0.00002 -0.00004 -0.00005 1.97342 A21 1.90126 0.00000 0.00008 0.00006 0.00014 1.90140 A22 1.95043 0.00000 -0.00001 -0.00002 -0.00004 1.95040 A23 1.85206 0.00000 0.00003 -0.00001 0.00002 1.85208 A24 1.84686 0.00000 -0.00006 0.00000 -0.00006 1.84680 A25 1.90875 0.00000 -0.00002 0.00001 0.00000 1.90875 A26 1.93565 0.00000 0.00001 0.00000 0.00001 1.93565 A27 1.93537 0.00000 0.00001 -0.00002 0.00000 1.93537 A28 1.89115 0.00000 0.00000 0.00000 0.00000 1.89114 A29 1.89456 0.00000 -0.00001 0.00001 0.00000 1.89456 A30 1.89737 0.00000 0.00000 0.00001 0.00000 1.89737 A31 1.90300 0.00000 -0.00002 0.00001 -0.00001 1.90300 A32 1.76776 -0.00001 0.00008 -0.00017 -0.00009 1.76766 A33 1.97139 0.00001 -0.00001 0.00006 0.00005 1.97144 D1 -1.02588 0.00000 0.00006 -0.00010 -0.00004 -1.02592 D2 1.11239 0.00000 0.00013 -0.00026 -0.00013 1.11226 D3 -2.96554 0.00000 0.00006 -0.00014 -0.00007 -2.96562 D4 -3.11317 0.00000 0.00005 -0.00014 -0.00009 -3.11326 D5 -0.97490 -0.00001 0.00012 -0.00030 -0.00019 -0.97508 D6 1.23035 0.00000 0.00005 -0.00019 -0.00013 1.23022 D7 1.05669 0.00000 0.00004 -0.00009 -0.00005 1.05664 D8 -3.08823 0.00000 0.00011 -0.00025 -0.00014 -3.08837 D9 -0.88298 0.00000 0.00005 -0.00013 -0.00009 -0.88306 D10 1.14785 0.00000 -0.00008 -0.00041 -0.00049 1.14736 D11 -0.88365 0.00000 -0.00005 -0.00036 -0.00041 -0.88405 D12 -3.01850 0.00000 -0.00007 -0.00034 -0.00041 -3.01892 D13 -2.99728 0.00000 -0.00001 -0.00051 -0.00052 -2.99780 D14 1.25440 0.00000 0.00002 -0.00045 -0.00043 1.25397 D15 -0.88045 0.00000 0.00000 -0.00044 -0.00043 -0.88089 D16 -1.06782 0.00000 -0.00004 -0.00051 -0.00055 -1.06838 D17 -3.09932 0.00000 -0.00001 -0.00046 -0.00047 -3.09979 D18 1.04900 0.00000 -0.00003 -0.00044 -0.00047 1.04853 D19 -1.12604 0.00000 0.00000 -0.00008 -0.00009 -1.12612 D20 3.12040 0.00000 -0.00003 -0.00011 -0.00014 3.12026 D21 1.09117 0.00000 -0.00003 -0.00002 -0.00005 1.09111 D22 -0.71047 0.00000 0.00020 0.00027 0.00046 -0.71000 D23 -2.91499 0.00000 0.00024 0.00031 0.00055 -2.91444 D24 1.32016 0.00000 0.00027 0.00029 0.00057 1.32072 D25 1.40546 0.00001 0.00023 0.00034 0.00057 1.40603 D26 -0.79906 0.00000 0.00028 0.00039 0.00066 -0.79840 D27 -2.84710 0.00000 0.00031 0.00037 0.00067 -2.84642 D28 -2.85175 0.00000 0.00018 0.00028 0.00046 -2.85129 D29 1.22691 0.00000 0.00022 0.00033 0.00056 1.22747 D30 -0.82113 0.00000 0.00025 0.00031 0.00057 -0.82056 D31 1.11266 0.00000 0.00016 0.00016 0.00032 1.11298 D32 -0.97198 0.00000 0.00017 0.00016 0.00032 -0.97166 D33 -3.08183 0.00000 0.00015 0.00016 0.00031 -3.08152 D34 -1.08255 0.00000 0.00021 0.00019 0.00039 -1.08215 D35 3.11599 0.00000 0.00021 0.00019 0.00040 3.11639 D36 1.00614 0.00000 0.00020 0.00019 0.00039 1.00653 D37 -3.09081 0.00000 0.00021 0.00021 0.00042 -3.09038 D38 1.10774 0.00000 0.00021 0.00021 0.00043 1.10816 D39 -1.00211 0.00000 0.00020 0.00022 0.00042 -1.00169 D40 -1.54317 0.00001 0.00103 0.00108 0.00210 -1.54107 D41 0.53862 0.00000 0.00107 0.00111 0.00218 0.54080 D42 2.61323 0.00001 0.00104 0.00108 0.00212 2.61535 D43 1.91145 0.00000 0.00003 0.00038 0.00041 1.91186 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002415 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-3.112378D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.837428 -1.402408 2.008169 2 6 0 2.196939 -0.845169 1.143456 3 1 0 2.634529 0.087140 1.500086 4 1 0 2.970882 -1.436720 0.655284 5 6 0 1.050109 -0.578980 0.185035 6 1 0 0.610040 -1.525254 -0.135646 7 6 0 -0.026419 0.308799 0.797230 8 1 0 0.401225 1.296823 0.973937 9 1 0 -0.317470 -0.092603 1.770467 10 6 0 -1.273593 0.468807 -0.057343 11 1 0 -1.009726 0.582134 -1.107548 12 6 0 -2.177878 1.584711 0.416933 13 1 0 -1.655990 2.536132 0.325016 14 1 0 -2.453897 1.444077 1.462466 15 1 0 -3.086237 1.628834 -0.181120 16 8 0 1.498907 -0.058157 -1.065687 17 8 0 2.093571 1.222634 -0.850537 18 1 0 3.021921 1.027961 -1.008767 19 8 0 -2.069619 -0.753879 0.031350 20 8 0 -1.734532 -1.643093 -0.857286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.764163 1.089894 0.000000 4 H 1.765274 1.089602 1.774534 0.000000 5 C 2.149819 1.518106 2.164130 2.155509 0.000000 6 H 2.473361 2.148690 3.061697 2.491382 1.091757 7 C 2.805089 2.528801 2.761120 3.471426 1.523761 8 H 3.227717 2.800259 2.593802 3.765227 2.135896 9 H 2.532918 2.698472 2.969800 3.723378 2.149518 10 C 4.176869 3.900390 4.224296 4.706851 2.560508 11 H 4.663945 4.169762 4.508366 4.798811 2.694787 12 C 5.251436 5.056794 5.155113 5.974578 3.892972 13 H 5.527120 5.191155 5.078080 6.107419 4.128739 14 H 5.178390 5.193523 5.266381 6.195059 4.242953 15 H 6.182547 5.982235 6.158769 6.840021 4.702964 16 O 3.371972 2.446824 2.809615 2.651205 1.427228 17 O 3.889557 2.874456 2.665973 3.179518 2.325303 18 H 4.051126 2.970063 2.707316 2.974277 2.809887 19 O 4.426445 4.410060 4.999351 5.124668 3.128405 20 O 4.585593 4.482870 5.257338 4.946856 3.158006 6 7 8 9 10 6 H 0.000000 7 C 2.153854 0.000000 8 H 3.039555 1.091007 0.000000 9 H 2.558521 1.092256 1.755416 0.000000 10 C 2.744173 1.520309 2.134049 2.137812 0.000000 11 H 2.830074 2.160968 2.614219 3.036026 1.088760 12 C 4.213041 2.530089 2.654224 2.847200 1.512584 13 H 4.673538 2.799910 2.487794 3.284997 2.136880 14 H 4.556160 2.761167 2.900356 2.649635 2.157333 15 H 4.859301 3.473060 3.688737 3.799751 2.155611 16 O 1.951265 2.435515 2.683457 3.368112 2.996866 17 O 3.203564 2.836298 2.489627 3.796396 3.540509 18 H 3.619174 3.615411 3.297188 4.486796 4.435009 19 O 2.793471 2.427040 3.346479 2.555746 1.461673 20 O 2.455946 3.076517 4.069146 3.364100 2.304886 11 12 13 14 15 11 H 0.000000 12 C 2.166513 0.000000 13 H 2.507589 1.089044 0.000000 14 H 3.071408 1.090461 1.767210 0.000000 15 H 2.503148 1.088454 1.767759 1.770696 0.000000 16 O 2.589394 4.291378 4.314830 4.926756 4.965072 17 O 3.179111 4.470218 4.143236 5.106709 5.238657 18 H 4.057425 5.420378 5.092780 6.022020 6.193194 19 O 2.050706 2.372636 3.328889 2.650806 2.599227 20 O 2.353638 3.498416 4.343953 3.928022 3.604139 16 17 18 19 20 16 O 0.000000 17 O 1.428405 0.000000 18 H 1.871488 0.961649 0.000000 19 O 3.797618 4.692172 5.493686 0.000000 20 O 3.607018 4.781926 5.457227 1.301023 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 1.843414 -1.340264 2.055800 2 6 0 2.201421 -0.799057 1.180346 3 1 0 2.629494 0.144683 1.517951 4 1 0 2.982373 -1.394389 0.708195 5 6 0 1.056052 -0.564113 0.212061 6 1 0 0.625481 -1.521046 -0.089304 7 6 0 -0.030531 0.327435 0.800557 8 1 0 0.387811 1.322828 0.957018 9 1 0 -0.321858 -0.054988 1.781324 10 6 0 -1.275720 0.457633 -0.061936 11 1 0 -1.008770 0.550130 -1.113402 12 6 0 -2.191515 1.575720 0.384283 13 1 0 -1.677571 2.529435 0.273342 14 1 0 -2.470360 1.455715 1.431636 15 1 0 -3.097893 1.598688 -0.217948 16 8 0 1.505157 -0.067025 -1.048172 17 8 0 2.087815 1.223366 -0.859114 18 1 0 3.018432 1.033419 -1.009585 19 8 0 -2.061417 -0.769750 0.050750 20 8 0 -1.715155 -1.675331 -0.816825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2467116 1.0072862 0.8986924 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 501.1973490236 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 = 501.1853673650 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000017 -0.000036 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.865820493 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000267 0.000000727 0.000002325 2 6 -0.000002154 -0.000001634 0.000003050 3 1 0.000003630 0.000004444 0.000000646 4 1 0.000003940 -0.000002138 -0.000001842 5 6 0.000009851 0.000008585 -0.000029504 6 1 -0.000004122 -0.000003565 0.000000496 7 6 -0.000002817 0.000000025 -0.000008731 8 1 -0.000001359 0.000004424 0.000007491 9 1 -0.000000189 -0.000004330 0.000005931 10 6 0.000014944 0.000026741 0.000003419 11 1 -0.000000995 -0.000001144 -0.000006462 12 6 -0.000000773 -0.000011532 -0.000003742 13 1 0.000002430 0.000001939 -0.000000267 14 1 -0.000001546 0.000000224 0.000004377 15 1 -0.000003779 0.000000675 -0.000001010 16 8 -0.000008422 -0.000022314 0.000017612 17 8 -0.000005741 0.000013630 0.000005781 18 1 0.000011174 0.000000919 -0.000001933 19 8 -0.000004655 -0.000042288 -0.000023264 20 8 -0.000009684 0.000026613 0.000025626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042288 RMS 0.000011274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038720 RMS 0.000006068 Search for a local minimum. Step number 9 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 9 DE= -4.85D-08 DEPred=-3.11D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00142 0.00324 0.00396 0.00444 0.00531 Eigenvalues --- 0.00669 0.01203 0.03384 0.03866 0.04271 Eigenvalues --- 0.04617 0.04819 0.05318 0.05563 0.05633 Eigenvalues --- 0.05724 0.05797 0.07628 0.07970 0.08613 Eigenvalues --- 0.12467 0.15897 0.15990 0.16002 0.16003 Eigenvalues --- 0.16066 0.16122 0.16428 0.17255 0.17974 Eigenvalues --- 0.19617 0.20910 0.22960 0.26013 0.27432 Eigenvalues --- 0.29192 0.29741 0.31203 0.32188 0.33802 Eigenvalues --- 0.33984 0.34100 0.34112 0.34153 0.34204 Eigenvalues --- 0.34276 0.34308 0.34475 0.35268 0.36342 Eigenvalues --- 0.38090 0.45097 0.54015 0.57016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.91166970D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32090 -0.24510 -0.20926 0.11529 0.01818 Iteration 1 RMS(Cart)= 0.00029527 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05960 0.00001 0.00001 0.00000 0.00001 2.05961 R3 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R4 2.86880 0.00001 0.00000 0.00001 0.00001 2.86881 R5 2.06312 0.00000 0.00002 0.00000 0.00002 2.06314 R6 2.87949 0.00001 0.00001 0.00001 0.00003 2.87952 R7 2.69707 -0.00002 -0.00003 -0.00005 -0.00007 2.69700 R8 2.06171 0.00000 0.00001 0.00001 0.00001 2.06172 R9 2.06407 0.00001 0.00002 0.00000 0.00002 2.06409 R10 2.87297 0.00000 -0.00001 0.00001 0.00000 2.87297 R11 2.05746 0.00001 0.00002 0.00000 0.00002 2.05748 R12 2.85837 0.00000 -0.00001 0.00000 -0.00001 2.85835 R13 2.76216 0.00002 0.00001 0.00006 0.00007 2.76223 R14 2.05800 0.00000 0.00000 0.00001 0.00001 2.05800 R15 2.06067 0.00000 0.00001 0.00000 0.00001 2.06068 R16 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R17 2.69929 0.00001 0.00001 0.00007 0.00008 2.69937 R18 1.81725 0.00001 0.00000 0.00001 0.00001 1.81727 R19 2.45858 -0.00004 -0.00010 0.00001 -0.00009 2.45848 A1 1.88623 0.00000 0.00001 0.00000 0.00001 1.88624 A2 1.88834 0.00000 0.00000 0.00001 0.00001 1.88835 A3 1.91921 0.00000 0.00001 0.00000 0.00002 1.91922 A4 1.90268 0.00000 -0.00001 -0.00001 -0.00002 1.90266 A5 1.93895 0.00000 0.00001 -0.00002 -0.00001 1.93894 A6 1.92722 0.00000 -0.00002 0.00002 0.00000 1.92722 A7 1.91555 0.00000 0.00001 0.00001 0.00003 1.91558 A8 1.96300 0.00000 -0.00001 -0.00001 -0.00002 1.96297 A9 1.96025 0.00000 0.00001 -0.00003 -0.00002 1.96023 A10 1.91582 0.00000 -0.00004 0.00000 -0.00004 1.91578 A11 1.75752 0.00000 0.00000 0.00004 0.00004 1.75756 A12 1.94081 0.00001 0.00003 0.00000 0.00003 1.94084 A13 1.89207 0.00000 0.00003 0.00002 0.00005 1.89212 A14 1.90936 0.00000 -0.00002 -0.00004 -0.00006 1.90930 A15 1.99880 0.00001 0.00003 0.00003 0.00006 1.99886 A16 1.86809 0.00000 -0.00005 -0.00001 -0.00006 1.86804 A17 1.89366 0.00000 0.00001 0.00000 0.00001 1.89367 A18 1.89752 0.00000 -0.00001 -0.00001 -0.00002 1.89750 A19 1.93300 0.00000 0.00002 0.00002 0.00004 1.93304 A20 1.97342 0.00000 -0.00002 0.00003 0.00001 1.97342 A21 1.90140 0.00000 0.00001 0.00001 0.00003 1.90142 A22 1.95040 0.00000 -0.00001 0.00001 0.00000 1.95040 A23 1.85208 0.00000 0.00002 -0.00004 -0.00002 1.85206 A24 1.84680 0.00000 -0.00003 -0.00003 -0.00006 1.84674 A25 1.90875 0.00000 -0.00002 -0.00001 -0.00002 1.90873 A26 1.93565 0.00000 0.00001 0.00000 0.00001 1.93567 A27 1.93537 0.00000 0.00001 0.00001 0.00002 1.93538 A28 1.89114 0.00000 -0.00001 0.00000 -0.00001 1.89113 A29 1.89456 0.00000 0.00000 0.00000 0.00000 1.89456 A30 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A31 1.90300 0.00000 -0.00002 -0.00001 -0.00003 1.90297 A32 1.76766 0.00000 -0.00004 0.00004 0.00000 1.76766 A33 1.97144 0.00000 0.00001 0.00000 0.00001 1.97145 D1 -1.02592 0.00000 -0.00008 -0.00015 -0.00023 -1.02615 D2 1.11226 0.00000 -0.00014 -0.00015 -0.00029 1.11197 D3 -2.96562 0.00000 -0.00010 -0.00019 -0.00028 -2.96590 D4 -3.11326 0.00000 -0.00011 -0.00014 -0.00025 -3.11351 D5 -0.97508 0.00000 -0.00017 -0.00014 -0.00030 -0.97539 D6 1.23022 0.00000 -0.00013 -0.00017 -0.00030 1.22992 D7 1.05664 0.00000 -0.00009 -0.00013 -0.00022 1.05642 D8 -3.08837 0.00000 -0.00014 -0.00013 -0.00027 -3.08864 D9 -0.88306 0.00000 -0.00010 -0.00016 -0.00026 -0.88333 D10 1.14736 0.00000 -0.00019 -0.00021 -0.00040 1.14696 D11 -0.88405 0.00000 -0.00014 -0.00019 -0.00033 -0.88439 D12 -3.01892 0.00000 -0.00013 -0.00018 -0.00031 -3.01923 D13 -2.99780 0.00000 -0.00021 -0.00020 -0.00042 -2.99821 D14 1.25397 0.00000 -0.00016 -0.00019 -0.00035 1.25362 D15 -0.88089 0.00000 -0.00016 -0.00017 -0.00032 -0.88121 D16 -1.06838 0.00000 -0.00022 -0.00016 -0.00038 -1.06876 D17 -3.09979 0.00000 -0.00017 -0.00014 -0.00031 -3.10010 D18 1.04853 0.00000 -0.00017 -0.00012 -0.00029 1.04824 D19 -1.12612 0.00000 -0.00004 -0.00013 -0.00016 -1.12629 D20 3.12026 0.00000 -0.00005 -0.00015 -0.00020 3.12005 D21 1.09111 0.00000 -0.00001 -0.00017 -0.00018 1.09093 D22 -0.71000 0.00000 0.00013 0.00021 0.00034 -0.70967 D23 -2.91444 0.00000 0.00013 0.00017 0.00030 -2.91413 D24 1.32072 0.00000 0.00017 0.00018 0.00035 1.32108 D25 1.40603 0.00000 0.00020 0.00026 0.00046 1.40649 D26 -0.79840 0.00000 0.00020 0.00022 0.00042 -0.79798 D27 -2.84642 0.00000 0.00024 0.00023 0.00047 -2.84596 D28 -2.85129 0.00000 0.00014 0.00024 0.00038 -2.85090 D29 1.22747 0.00000 0.00015 0.00020 0.00035 1.22781 D30 -0.82056 0.00000 0.00018 0.00021 0.00040 -0.82016 D31 1.11298 0.00000 0.00007 0.00008 0.00015 1.11312 D32 -0.97166 0.00000 0.00008 0.00008 0.00016 -0.97150 D33 -3.08152 0.00000 0.00007 0.00007 0.00014 -3.08138 D34 -1.08215 0.00000 0.00006 0.00003 0.00009 -1.08207 D35 3.11639 0.00000 0.00007 0.00003 0.00011 3.11650 D36 1.00653 0.00000 0.00006 0.00003 0.00008 1.00662 D37 -3.09038 0.00000 0.00006 0.00009 0.00014 -3.09024 D38 1.10816 0.00000 0.00007 0.00009 0.00016 1.10832 D39 -1.00169 0.00000 0.00005 0.00009 0.00014 -1.00155 D40 -1.54107 0.00000 0.00029 0.00017 0.00047 -1.54060 D41 0.54080 0.00000 0.00033 0.00018 0.00051 0.54131 D42 2.61535 0.00000 0.00032 0.00015 0.00048 2.61583 D43 1.91186 0.00000 0.00042 0.00001 0.00043 1.91229 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001113 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-9.352662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5238 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.091 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5203 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5126 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4617 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4284 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9616 -DE/DX = 0.0 ! ! R19 R(19,20) 1.301 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0731 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1939 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9625 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0156 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0937 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4217 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.753 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.4715 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3143 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7684 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.6984 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.2003 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.4076 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.3982 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.5226 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.034 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4986 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.7196 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.753 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.0684 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.942 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.7495 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.1163 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.8139 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3633 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.9048 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8883 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3544 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5503 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7114 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.0337 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2796 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.9553 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.7809 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.7277 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -169.9175 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.3768 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8682 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.4866 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.5407 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.9506 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -50.5958 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.7389 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -50.6526 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -172.9711 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -171.7612 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 71.8473 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -50.4712 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.2134 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -177.6049 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 60.0765 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.5222 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.7776 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.5161 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -40.6803 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -166.9849 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 75.6719 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 80.5597 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -45.745 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -163.0881 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -163.3668 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 70.3286 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -47.0146 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 63.769 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -55.672 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -176.5579 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.0029 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.5561 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.6702 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.0659 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.4931 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.3928 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -88.2968 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 30.9856 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 149.8488 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 109.5416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.837428 -1.402408 2.008169 2 6 0 2.196939 -0.845169 1.143456 3 1 0 2.634529 0.087140 1.500086 4 1 0 2.970882 -1.436720 0.655284 5 6 0 1.050109 -0.578980 0.185035 6 1 0 0.610040 -1.525254 -0.135646 7 6 0 -0.026419 0.308799 0.797230 8 1 0 0.401225 1.296823 0.973937 9 1 0 -0.317470 -0.092603 1.770467 10 6 0 -1.273593 0.468807 -0.057343 11 1 0 -1.009726 0.582134 -1.107548 12 6 0 -2.177878 1.584711 0.416933 13 1 0 -1.655990 2.536132 0.325016 14 1 0 -2.453897 1.444077 1.462466 15 1 0 -3.086237 1.628834 -0.181120 16 8 0 1.498907 -0.058157 -1.065687 17 8 0 2.093571 1.222634 -0.850537 18 1 0 3.021921 1.027961 -1.008767 19 8 0 -2.069619 -0.753879 0.031350 20 8 0 -1.734532 -1.643093 -0.857286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.764163 1.089894 0.000000 4 H 1.765274 1.089602 1.774534 0.000000 5 C 2.149819 1.518106 2.164130 2.155509 0.000000 6 H 2.473361 2.148690 3.061697 2.491382 1.091757 7 C 2.805089 2.528801 2.761120 3.471426 1.523761 8 H 3.227717 2.800259 2.593802 3.765227 2.135896 9 H 2.532918 2.698472 2.969800 3.723378 2.149518 10 C 4.176869 3.900390 4.224296 4.706851 2.560508 11 H 4.663945 4.169762 4.508366 4.798811 2.694787 12 C 5.251436 5.056794 5.155113 5.974578 3.892972 13 H 5.527120 5.191155 5.078080 6.107419 4.128739 14 H 5.178390 5.193523 5.266381 6.195059 4.242953 15 H 6.182547 5.982235 6.158769 6.840021 4.702964 16 O 3.371972 2.446824 2.809615 2.651205 1.427228 17 O 3.889557 2.874456 2.665973 3.179518 2.325303 18 H 4.051126 2.970063 2.707316 2.974277 2.809887 19 O 4.426445 4.410060 4.999351 5.124668 3.128405 20 O 4.585593 4.482870 5.257338 4.946856 3.158006 6 7 8 9 10 6 H 0.000000 7 C 2.153854 0.000000 8 H 3.039555 1.091007 0.000000 9 H 2.558521 1.092256 1.755416 0.000000 10 C 2.744173 1.520309 2.134049 2.137812 0.000000 11 H 2.830074 2.160968 2.614219 3.036026 1.088760 12 C 4.213041 2.530089 2.654224 2.847200 1.512584 13 H 4.673538 2.799910 2.487794 3.284997 2.136880 14 H 4.556160 2.761167 2.900356 2.649635 2.157333 15 H 4.859301 3.473060 3.688737 3.799751 2.155611 16 O 1.951265 2.435515 2.683457 3.368112 2.996866 17 O 3.203564 2.836298 2.489627 3.796396 3.540509 18 H 3.619174 3.615411 3.297188 4.486796 4.435009 19 O 2.793471 2.427040 3.346479 2.555746 1.461673 20 O 2.455946 3.076517 4.069146 3.364100 2.304886 11 12 13 14 15 11 H 0.000000 12 C 2.166513 0.000000 13 H 2.507589 1.089044 0.000000 14 H 3.071408 1.090461 1.767210 0.000000 15 H 2.503148 1.088454 1.767759 1.770696 0.000000 16 O 2.589394 4.291378 4.314830 4.926756 4.965072 17 O 3.179111 4.470218 4.143236 5.106709 5.238657 18 H 4.057425 5.420378 5.092780 6.022020 6.193194 19 O 2.050706 2.372636 3.328889 2.650806 2.599227 20 O 2.353638 3.498416 4.343953 3.928022 3.604139 16 17 18 19 20 16 O 0.000000 17 O 1.428405 0.000000 18 H 1.871488 0.961649 0.000000 19 O 3.797618 4.692172 5.493686 0.000000 20 O 3.607018 4.781926 5.457227 1.301023 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 1.843414 -1.340264 2.055800 2 6 0 2.201421 -0.799057 1.180346 3 1 0 2.629494 0.144683 1.517951 4 1 0 2.982373 -1.394389 0.708195 5 6 0 1.056052 -0.564113 0.212061 6 1 0 0.625481 -1.521046 -0.089304 7 6 0 -0.030531 0.327435 0.800557 8 1 0 0.387811 1.322828 0.957018 9 1 0 -0.321858 -0.054988 1.781324 10 6 0 -1.275720 0.457633 -0.061936 11 1 0 -1.008770 0.550130 -1.113402 12 6 0 -2.191515 1.575720 0.384283 13 1 0 -1.677571 2.529435 0.273342 14 1 0 -2.470360 1.455715 1.431636 15 1 0 -3.097893 1.598688 -0.217948 16 8 0 1.505157 -0.067025 -1.048172 17 8 0 2.087815 1.223366 -0.859114 18 1 0 3.018432 1.033419 -1.009585 19 8 0 -2.061417 -0.769750 0.050750 20 8 0 -1.715155 -1.675331 -0.816825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2467116 1.0072862 0.8986924 ********************************************************************** 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 -- -19.36807 -19.31633 -19.31596 -19.31437 -10.35345 Alpha occ. eigenvalues -- -10.34784 -10.29642 -10.29033 -10.28488 -1.30229 Alpha occ. eigenvalues -- -1.23915 -1.02584 -0.99034 -0.88851 -0.85158 Alpha occ. eigenvalues -- -0.80356 -0.71179 -0.69972 -0.63101 -0.61720 Alpha occ. eigenvalues -- -0.60146 -0.58618 -0.56651 -0.55046 -0.53553 Alpha occ. eigenvalues -- -0.50763 -0.49843 -0.49531 -0.48201 -0.47709 Alpha occ. eigenvalues -- -0.45005 -0.43787 -0.43614 -0.39243 -0.36559 Alpha occ. eigenvalues -- -0.35921 -0.35372 Alpha virt. eigenvalues -- 0.02613 0.03353 0.03787 0.04283 0.05353 Alpha virt. eigenvalues -- 0.05555 0.05664 0.06624 0.07149 0.08045 Alpha virt. eigenvalues -- 0.08215 0.09087 0.10310 0.10758 0.11394 Alpha virt. eigenvalues -- 0.11738 0.12204 0.12530 0.13000 0.13135 Alpha virt. eigenvalues -- 0.13464 0.14107 0.14549 0.14668 0.15433 Alpha virt. eigenvalues -- 0.15984 0.16205 0.16764 0.17619 0.17727 Alpha virt. eigenvalues -- 0.18526 0.19005 0.19109 0.19628 0.20853 Alpha virt. eigenvalues -- 0.21292 0.21455 0.22067 0.22424 0.23200 Alpha virt. eigenvalues -- 0.23764 0.24247 0.24472 0.25289 0.25796 Alpha virt. eigenvalues -- 0.26255 0.26654 0.27241 0.27662 0.28047 Alpha virt. eigenvalues -- 0.28402 0.29029 0.29677 0.30129 0.30613 Alpha virt. eigenvalues -- 0.30956 0.31528 0.31683 0.32012 0.33020 Alpha virt. eigenvalues -- 0.33246 0.34423 0.34539 0.34892 0.35744 Alpha virt. eigenvalues -- 0.36025 0.36559 0.37303 0.37598 0.37980 Alpha virt. eigenvalues -- 0.38673 0.39209 0.39281 0.39528 0.40123 Alpha virt. eigenvalues -- 0.40423 0.40806 0.41650 0.42124 0.42329 Alpha virt. eigenvalues -- 0.42647 0.42940 0.43548 0.44148 0.44915 Alpha virt. eigenvalues -- 0.45398 0.45774 0.46501 0.46980 0.47469 Alpha virt. eigenvalues -- 0.47847 0.47887 0.48129 0.49273 0.49665 Alpha virt. eigenvalues -- 0.50355 0.50821 0.51709 0.51943 0.52544 Alpha virt. eigenvalues -- 0.53234 0.53588 0.53913 0.54372 0.54668 Alpha virt. eigenvalues -- 0.55628 0.56170 0.56932 0.57929 0.58327 Alpha virt. eigenvalues -- 0.58918 0.59602 0.59646 0.60638 0.61610 Alpha virt. eigenvalues -- 0.62040 0.62824 0.63972 0.64195 0.64730 Alpha virt. eigenvalues -- 0.65108 0.66147 0.68460 0.69040 0.70098 Alpha virt. eigenvalues -- 0.70901 0.71378 0.72527 0.72863 0.73627 Alpha virt. eigenvalues -- 0.73997 0.74900 0.75649 0.76196 0.77018 Alpha virt. eigenvalues -- 0.77447 0.78624 0.78879 0.79526 0.79982 Alpha virt. eigenvalues -- 0.80505 0.81338 0.81764 0.81901 0.82793 Alpha virt. eigenvalues -- 0.83103 0.84050 0.84559 0.85363 0.85473 Alpha virt. eigenvalues -- 0.86462 0.87260 0.87834 0.88171 0.89078 Alpha virt. eigenvalues -- 0.89653 0.90363 0.90895 0.91460 0.91919 Alpha virt. eigenvalues -- 0.92251 0.92884 0.93758 0.94493 0.94974 Alpha virt. eigenvalues -- 0.95301 0.95758 0.96717 0.96815 0.97397 Alpha virt. eigenvalues -- 0.98254 0.98360 0.99972 1.01158 1.01706 Alpha virt. eigenvalues -- 1.02545 1.03445 1.03738 1.04771 1.05167 Alpha virt. eigenvalues -- 1.05516 1.06152 1.06551 1.06953 1.07473 Alpha virt. eigenvalues -- 1.07941 1.08569 1.08945 1.09166 1.10864 Alpha virt. eigenvalues -- 1.11435 1.12152 1.12785 1.14052 1.14956 Alpha virt. eigenvalues -- 1.15218 1.15788 1.16505 1.17519 1.17801 Alpha virt. eigenvalues -- 1.18729 1.19172 1.19509 1.21042 1.21648 Alpha virt. eigenvalues -- 1.21993 1.23346 1.23790 1.24829 1.25343 Alpha virt. eigenvalues -- 1.25764 1.27562 1.28128 1.28996 1.30286 Alpha virt. eigenvalues -- 1.30498 1.30626 1.31896 1.32937 1.33265 Alpha virt. eigenvalues -- 1.34402 1.35319 1.36413 1.36516 1.37138 Alpha virt. eigenvalues -- 1.39041 1.39788 1.40058 1.41724 1.42400 Alpha virt. eigenvalues -- 1.42614 1.43451 1.44659 1.45841 1.46205 Alpha virt. eigenvalues -- 1.46527 1.47608 1.48354 1.49403 1.50231 Alpha virt. eigenvalues -- 1.50961 1.51607 1.52381 1.53514 1.54998 Alpha virt. eigenvalues -- 1.55560 1.55983 1.56868 1.58164 1.58329 Alpha virt. eigenvalues -- 1.58691 1.59436 1.59832 1.60246 1.60611 Alpha virt. eigenvalues -- 1.61427 1.62328 1.62797 1.64365 1.64612 Alpha virt. eigenvalues -- 1.65871 1.66224 1.67298 1.67664 1.68675 Alpha virt. eigenvalues -- 1.69131 1.70139 1.70204 1.71358 1.72562 Alpha virt. eigenvalues -- 1.73806 1.74224 1.74982 1.75917 1.76310 Alpha virt. eigenvalues -- 1.77182 1.78320 1.78816 1.80070 1.80811 Alpha virt. eigenvalues -- 1.81637 1.82047 1.83019 1.84532 1.84901 Alpha virt. eigenvalues -- 1.86191 1.87244 1.87541 1.89057 1.89608 Alpha virt. eigenvalues -- 1.90141 1.91058 1.91181 1.91890 1.95143 Alpha virt. eigenvalues -- 1.95730 1.97145 1.98900 1.99306 1.99700 Alpha virt. eigenvalues -- 2.00366 2.00756 2.02481 2.04558 2.05090 Alpha virt. eigenvalues -- 2.06374 2.06898 2.07579 2.09144 2.09530 Alpha virt. eigenvalues -- 2.10348 2.11366 2.11919 2.13357 2.14225 Alpha virt. eigenvalues -- 2.15510 2.16275 2.16712 2.18179 2.19223 Alpha virt. eigenvalues -- 2.20265 2.21287 2.22869 2.23525 2.25011 Alpha virt. eigenvalues -- 2.26736 2.27309 2.27716 2.28459 2.29208 Alpha virt. eigenvalues -- 2.31810 2.32659 2.35371 2.36041 2.38188 Alpha virt. eigenvalues -- 2.38717 2.39811 2.40141 2.41309 2.43661 Alpha virt. eigenvalues -- 2.44240 2.45303 2.46065 2.47400 2.49234 Alpha virt. eigenvalues -- 2.50759 2.52132 2.52555 2.53675 2.56604 Alpha virt. eigenvalues -- 2.58620 2.59867 2.61628 2.63220 2.64584 Alpha virt. eigenvalues -- 2.66025 2.68277 2.69566 2.71437 2.72362 Alpha virt. eigenvalues -- 2.75327 2.76900 2.78100 2.79327 2.81306 Alpha virt. eigenvalues -- 2.83059 2.85862 2.87137 2.87855 2.89652 Alpha virt. eigenvalues -- 2.90702 2.92493 2.94668 2.98017 2.99205 Alpha virt. eigenvalues -- 2.99936 3.03670 3.05321 3.07279 3.08771 Alpha virt. eigenvalues -- 3.12966 3.13727 3.16380 3.16910 3.20976 Alpha virt. eigenvalues -- 3.21829 3.23083 3.24780 3.27558 3.28230 Alpha virt. eigenvalues -- 3.29494 3.31113 3.32671 3.33258 3.36218 Alpha virt. eigenvalues -- 3.36874 3.38554 3.38698 3.41878 3.43936 Alpha virt. eigenvalues -- 3.44708 3.45293 3.45997 3.47471 3.47850 Alpha virt. eigenvalues -- 3.49857 3.51140 3.52037 3.53820 3.55237 Alpha virt. eigenvalues -- 3.56218 3.57559 3.58453 3.60488 3.60608 Alpha virt. eigenvalues -- 3.61966 3.63049 3.64082 3.65843 3.66861 Alpha virt. eigenvalues -- 3.68681 3.69889 3.71008 3.71774 3.72175 Alpha virt. eigenvalues -- 3.73446 3.74747 3.75547 3.78182 3.79867 Alpha virt. eigenvalues -- 3.81109 3.83314 3.84653 3.86924 3.87965 Alpha virt. eigenvalues -- 3.89704 3.90377 3.91338 3.92693 3.94855 Alpha virt. eigenvalues -- 3.95427 3.98544 3.98919 3.99769 4.01015 Alpha virt. eigenvalues -- 4.01852 4.02823 4.04744 4.06170 4.06867 Alpha virt. eigenvalues -- 4.07943 4.08780 4.10099 4.11159 4.12289 Alpha virt. eigenvalues -- 4.12887 4.14511 4.15650 4.18308 4.18902 Alpha virt. eigenvalues -- 4.19613 4.21222 4.23065 4.23527 4.27046 Alpha virt. eigenvalues -- 4.28564 4.30769 4.31744 4.33949 4.34540 Alpha virt. eigenvalues -- 4.35853 4.38790 4.39957 4.40517 4.42050 Alpha virt. eigenvalues -- 4.45450 4.45865 4.47526 4.47756 4.50185 Alpha virt. eigenvalues -- 4.50298 4.51319 4.51648 4.54906 4.57106 Alpha virt. eigenvalues -- 4.57621 4.57960 4.60876 4.61706 4.62396 Alpha virt. eigenvalues -- 4.63322 4.65821 4.67400 4.68410 4.71221 Alpha virt. eigenvalues -- 4.73102 4.73945 4.76489 4.78934 4.79637 Alpha virt. eigenvalues -- 4.82239 4.83610 4.85057 4.86321 4.87367 Alpha virt. eigenvalues -- 4.91979 4.92655 4.94285 4.98222 5.00061 Alpha virt. eigenvalues -- 5.00484 5.01445 5.02617 5.03818 5.05089 Alpha virt. eigenvalues -- 5.06205 5.07153 5.10204 5.11786 5.13505 Alpha virt. eigenvalues -- 5.14397 5.16087 5.16564 5.18333 5.19695 Alpha virt. eigenvalues -- 5.21403 5.23334 5.24079 5.26279 5.26388 Alpha virt. eigenvalues -- 5.29990 5.31964 5.32007 5.33793 5.36896 Alpha virt. eigenvalues -- 5.38811 5.43147 5.44066 5.45267 5.48866 Alpha virt. eigenvalues -- 5.51583 5.52614 5.54267 5.56576 5.56904 Alpha virt. eigenvalues -- 5.61593 5.63879 5.65005 5.68789 5.74571 Alpha virt. eigenvalues -- 5.79041 5.80293 5.84801 5.85236 5.86800 Alpha virt. eigenvalues -- 5.89308 5.90993 5.93492 5.94964 5.97266 Alpha virt. eigenvalues -- 5.97940 6.01322 6.07323 6.11122 6.11680 Alpha virt. eigenvalues -- 6.18775 6.21399 6.23054 6.26864 6.29468 Alpha virt. eigenvalues -- 6.32675 6.34439 6.35252 6.39265 6.43301 Alpha virt. eigenvalues -- 6.44614 6.46752 6.51045 6.52425 6.53417 Alpha virt. eigenvalues -- 6.55941 6.58258 6.59966 6.62512 6.65461 Alpha virt. eigenvalues -- 6.66039 6.70916 6.72060 6.72764 6.76179 Alpha virt. eigenvalues -- 6.80071 6.82310 6.82951 6.89868 6.91444 Alpha virt. eigenvalues -- 6.92660 6.98675 6.99119 7.00582 7.03094 Alpha virt. eigenvalues -- 7.03947 7.09215 7.11188 7.15810 7.18223 Alpha virt. eigenvalues -- 7.20381 7.24835 7.26680 7.30159 7.36855 Alpha virt. eigenvalues -- 7.39820 7.47145 7.51631 7.59568 7.74199 Alpha virt. eigenvalues -- 7.82613 7.84479 7.93059 8.20409 8.34594 Alpha virt. eigenvalues -- 8.36280 13.67101 15.13663 15.31646 15.44969 Alpha virt. eigenvalues -- 17.39210 17.72778 17.87483 18.19965 19.21418 Beta occ. eigenvalues -- -19.35889 -19.31597 -19.31436 -19.29970 -10.35376 Beta occ. eigenvalues -- -10.34780 -10.29612 -10.29027 -10.28485 -1.27370 Beta occ. eigenvalues -- -1.23913 -1.02554 -0.96595 -0.88071 -0.84113 Beta occ. eigenvalues -- -0.80278 -0.70838 -0.69652 -0.62451 -0.60875 Beta occ. eigenvalues -- -0.58853 -0.56934 -0.55473 -0.54541 -0.52123 Beta occ. eigenvalues -- -0.49901 -0.49393 -0.48913 -0.47708 -0.46696 Beta occ. eigenvalues -- -0.44755 -0.43540 -0.42322 -0.39225 -0.36023 Beta occ. eigenvalues -- -0.34210 Beta virt. eigenvalues -- -0.02604 0.02617 0.03354 0.03791 0.04304 Beta virt. eigenvalues -- 0.05353 0.05575 0.05681 0.06649 0.07215 Beta virt. eigenvalues -- 0.08047 0.08210 0.09087 0.10320 0.10756 Beta virt. eigenvalues -- 0.11433 0.11840 0.12264 0.12543 0.13015 Beta virt. eigenvalues -- 0.13160 0.13469 0.14212 0.14617 0.14688 Beta virt. eigenvalues -- 0.15534 0.16037 0.16348 0.16811 0.17721 Beta virt. eigenvalues -- 0.17821 0.18549 0.19064 0.19274 0.19653 Beta virt. eigenvalues -- 0.21046 0.21331 0.21692 0.22096 0.22486 Beta virt. eigenvalues -- 0.23230 0.24062 0.24296 0.24533 0.25728 Beta virt. eigenvalues -- 0.25902 0.26294 0.26711 0.27229 0.27777 Beta virt. eigenvalues -- 0.28112 0.28463 0.29105 0.29795 0.30181 Beta virt. eigenvalues -- 0.30786 0.31017 0.31600 0.31794 0.32123 Beta virt. eigenvalues -- 0.33161 0.33284 0.34447 0.34549 0.34909 Beta virt. eigenvalues -- 0.35769 0.36122 0.36610 0.37347 0.37668 Beta virt. eigenvalues -- 0.37998 0.38705 0.39306 0.39345 0.39557 Beta virt. eigenvalues -- 0.40167 0.40431 0.40861 0.41681 0.42152 Beta virt. eigenvalues -- 0.42435 0.42657 0.42961 0.43544 0.44218 Beta virt. eigenvalues -- 0.44941 0.45428 0.45779 0.46544 0.46997 Beta virt. eigenvalues -- 0.47533 0.47857 0.47931 0.48157 0.49317 Beta virt. eigenvalues -- 0.49701 0.50359 0.50845 0.51727 0.51974 Beta virt. eigenvalues -- 0.52563 0.53273 0.53602 0.53940 0.54416 Beta virt. eigenvalues -- 0.54681 0.55693 0.56179 0.56948 0.57999 Beta virt. eigenvalues -- 0.58345 0.59016 0.59640 0.59719 0.60697 Beta virt. eigenvalues -- 0.61684 0.62062 0.62910 0.64030 0.64330 Beta virt. eigenvalues -- 0.64808 0.65136 0.66246 0.68485 0.69119 Beta virt. eigenvalues -- 0.70165 0.70988 0.71405 0.72616 0.72881 Beta virt. eigenvalues -- 0.73648 0.74063 0.74943 0.75707 0.76254 Beta virt. eigenvalues -- 0.77081 0.77541 0.78758 0.78910 0.79589 Beta virt. eigenvalues -- 0.80034 0.80589 0.81422 0.81823 0.81934 Beta virt. eigenvalues -- 0.82902 0.83340 0.84126 0.84675 0.85418 Beta virt. eigenvalues -- 0.85533 0.86484 0.87388 0.87914 0.88233 Beta virt. eigenvalues -- 0.89161 0.89682 0.90549 0.90933 0.91551 Beta virt. eigenvalues -- 0.92051 0.92279 0.93276 0.93882 0.94577 Beta virt. eigenvalues -- 0.94982 0.95377 0.95831 0.96775 0.96899 Beta virt. eigenvalues -- 0.97459 0.98286 0.98460 1.00003 1.01253 Beta virt. eigenvalues -- 1.01835 1.02572 1.03514 1.03851 1.04858 Beta virt. eigenvalues -- 1.05306 1.05556 1.06346 1.06612 1.07034 Beta virt. eigenvalues -- 1.07635 1.08025 1.08690 1.08993 1.09215 Beta virt. eigenvalues -- 1.10908 1.11513 1.12175 1.12828 1.14098 Beta virt. eigenvalues -- 1.15030 1.15329 1.15851 1.16510 1.17561 Beta virt. eigenvalues -- 1.17860 1.18752 1.19179 1.19554 1.21123 Beta virt. eigenvalues -- 1.21701 1.22018 1.23459 1.23832 1.24869 Beta virt. eigenvalues -- 1.25397 1.25812 1.27608 1.28251 1.29082 Beta virt. eigenvalues -- 1.30309 1.30551 1.30650 1.31954 1.33055 Beta virt. eigenvalues -- 1.33353 1.34496 1.35388 1.36452 1.36568 Beta virt. eigenvalues -- 1.37168 1.39379 1.39851 1.40100 1.41766 Beta virt. eigenvalues -- 1.42561 1.42654 1.43624 1.44767 1.45990 Beta virt. eigenvalues -- 1.46270 1.46595 1.47771 1.48496 1.49446 Beta virt. eigenvalues -- 1.50323 1.50993 1.51687 1.52480 1.53548 Beta virt. eigenvalues -- 1.55123 1.55590 1.56031 1.56946 1.58237 Beta virt. eigenvalues -- 1.58363 1.58728 1.59490 1.59900 1.60289 Beta virt. eigenvalues -- 1.60709 1.61518 1.62376 1.62880 1.64402 Beta virt. eigenvalues -- 1.64666 1.65922 1.66259 1.67379 1.67700 Beta virt. eigenvalues -- 1.68731 1.69167 1.70201 1.70276 1.71387 Beta virt. eigenvalues -- 1.72668 1.73894 1.74329 1.75093 1.75993 Beta virt. eigenvalues -- 1.76367 1.77261 1.78392 1.78874 1.80163 Beta virt. eigenvalues -- 1.80946 1.81688 1.82103 1.83118 1.84612 Beta virt. eigenvalues -- 1.84981 1.86228 1.87363 1.87620 1.89148 Beta virt. eigenvalues -- 1.89749 1.90215 1.91095 1.91295 1.91957 Beta virt. eigenvalues -- 1.95214 1.95885 1.97266 1.99038 1.99348 Beta virt. eigenvalues -- 1.99963 2.00455 2.01094 2.02653 2.04717 Beta virt. eigenvalues -- 2.05190 2.06485 2.07252 2.07744 2.09336 Beta virt. eigenvalues -- 2.09690 2.10597 2.11556 2.12303 2.13504 Beta virt. eigenvalues -- 2.14450 2.15852 2.16977 2.17147 2.18675 Beta virt. eigenvalues -- 2.19623 2.20520 2.21381 2.23163 2.23736 Beta virt. eigenvalues -- 2.25621 2.26963 2.27825 2.28130 2.28617 Beta virt. eigenvalues -- 2.29524 2.32235 2.32810 2.35545 2.36298 Beta virt. eigenvalues -- 2.38447 2.38913 2.40305 2.40657 2.41852 Beta virt. eigenvalues -- 2.43819 2.44366 2.45473 2.46267 2.47474 Beta virt. eigenvalues -- 2.49559 2.51109 2.52444 2.52807 2.53820 Beta virt. eigenvalues -- 2.56952 2.59017 2.60121 2.62162 2.63372 Beta virt. eigenvalues -- 2.64723 2.66190 2.68485 2.69813 2.71677 Beta virt. eigenvalues -- 2.72591 2.75461 2.77165 2.78369 2.79553 Beta virt. eigenvalues -- 2.81574 2.83376 2.86159 2.87290 2.88047 Beta virt. eigenvalues -- 2.89900 2.90965 2.92634 2.95091 2.98079 Beta virt. eigenvalues -- 2.99540 3.00110 3.03834 3.05602 3.07599 Beta virt. eigenvalues -- 3.09065 3.13068 3.13811 3.16450 3.17073 Beta virt. eigenvalues -- 3.21268 3.21984 3.23330 3.24943 3.27684 Beta virt. eigenvalues -- 3.28310 3.30560 3.31225 3.32907 3.33595 Beta virt. eigenvalues -- 3.36367 3.37121 3.38679 3.39120 3.42072 Beta virt. eigenvalues -- 3.43968 3.44751 3.45341 3.46120 3.47507 Beta virt. eigenvalues -- 3.47911 3.49958 3.51187 3.52205 3.53939 Beta virt. eigenvalues -- 3.55294 3.56266 3.57658 3.58525 3.60545 Beta virt. eigenvalues -- 3.60710 3.62102 3.63079 3.64140 3.65904 Beta virt. eigenvalues -- 3.66891 3.68726 3.69924 3.71134 3.71945 Beta virt. eigenvalues -- 3.72220 3.73482 3.74765 3.75604 3.78235 Beta virt. eigenvalues -- 3.79921 3.81145 3.83371 3.84711 3.86965 Beta virt. eigenvalues -- 3.88056 3.89733 3.90423 3.91408 3.92777 Beta virt. eigenvalues -- 3.94941 3.95543 3.98648 3.98953 3.99801 Beta virt. eigenvalues -- 4.01127 4.01963 4.02912 4.04805 4.06226 Beta virt. eigenvalues -- 4.06942 4.07991 4.08925 4.10186 4.11212 Beta virt. eigenvalues -- 4.12336 4.12952 4.14663 4.15784 4.18447 Beta virt. eigenvalues -- 4.19004 4.19717 4.21314 4.23147 4.23678 Beta virt. eigenvalues -- 4.27222 4.28743 4.31081 4.31990 4.34012 Beta virt. eigenvalues -- 4.34650 4.36099 4.39132 4.40071 4.40736 Beta virt. eigenvalues -- 4.42256 4.45689 4.45968 4.47673 4.48551 Beta virt. eigenvalues -- 4.50255 4.50538 4.51433 4.52924 4.54972 Beta virt. eigenvalues -- 4.57194 4.57664 4.58154 4.61094 4.61827 Beta virt. eigenvalues -- 4.62636 4.63503 4.65931 4.67567 4.68668 Beta virt. eigenvalues -- 4.71556 4.73436 4.74573 4.76984 4.79048 Beta virt. eigenvalues -- 4.79717 4.82346 4.83787 4.85603 4.86461 Beta virt. eigenvalues -- 4.87956 4.92058 4.92689 4.94532 4.98292 Beta virt. eigenvalues -- 5.00152 5.00563 5.01557 5.02690 5.03851 Beta virt. eigenvalues -- 5.05140 5.06326 5.07190 5.10252 5.11814 Beta virt. eigenvalues -- 5.13672 5.14490 5.16196 5.16803 5.18392 Beta virt. eigenvalues -- 5.19726 5.21429 5.23377 5.24197 5.26347 Beta virt. eigenvalues -- 5.26473 5.30024 5.32012 5.32067 5.33841 Beta virt. eigenvalues -- 5.36943 5.38864 5.43187 5.44283 5.45359 Beta virt. eigenvalues -- 5.48967 5.51624 5.52677 5.54303 5.56654 Beta virt. eigenvalues -- 5.56989 5.61665 5.63914 5.65076 5.68847 Beta virt. eigenvalues -- 5.74854 5.79613 5.80512 5.84927 5.85499 Beta virt. eigenvalues -- 5.86912 5.89796 5.91078 5.93566 5.95716 Beta virt. eigenvalues -- 5.97951 5.98832 6.01942 6.08148 6.11282 Beta virt. eigenvalues -- 6.11833 6.19128 6.22379 6.25460 6.27725 Beta virt. eigenvalues -- 6.31098 6.33426 6.35657 6.37009 6.40186 Beta virt. eigenvalues -- 6.43646 6.44865 6.48722 6.51528 6.52865 Beta virt. eigenvalues -- 6.55194 6.56437 6.58634 6.60215 6.64343 Beta virt. eigenvalues -- 6.65970 6.67813 6.71646 6.72773 6.74154 Beta virt. eigenvalues -- 6.76344 6.81733 6.85652 6.87957 6.90182 Beta virt. eigenvalues -- 6.91696 6.94247 6.98837 6.99929 7.02195 Beta virt. eigenvalues -- 7.04176 7.06579 7.09583 7.11531 7.17291 Beta virt. eigenvalues -- 7.20676 7.22315 7.26025 7.27759 7.31870 Beta virt. eigenvalues -- 7.37124 7.41390 7.48757 7.52934 7.59687 Beta virt. eigenvalues -- 7.74213 7.83532 7.84511 7.94362 8.20415 Beta virt. eigenvalues -- 8.35321 8.36578 13.69889 15.13887 15.32880 Beta virt. eigenvalues -- 15.44971 17.39212 17.72791 17.87488 18.19972 Beta virt. eigenvalues -- 19.21440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381388 0.460026 -0.008457 0.000955 -0.030523 -0.008013 2 C 0.460026 6.564138 0.393780 0.414717 -0.421973 -0.190538 3 H -0.008457 0.393780 0.413690 -0.016653 -0.028528 0.000914 4 H 0.000955 0.414717 -0.016653 0.369309 -0.019834 -0.025001 5 C -0.030523 -0.421973 -0.028528 -0.019834 6.009069 0.251007 6 H -0.008013 -0.190538 0.000914 -0.025001 0.251007 0.634934 7 C 0.012486 0.182436 -0.035188 0.012028 -0.157333 -0.194794 8 H 0.002737 -0.071339 -0.026864 -0.003963 -0.029423 0.013379 9 H -0.017877 -0.068163 -0.006969 0.002840 0.072438 -0.011147 10 C 0.005740 -0.043243 0.002758 -0.001764 0.011740 0.091581 11 H 0.000220 -0.003265 0.000739 -0.000859 -0.009567 0.007341 12 C -0.001128 -0.004868 0.001578 0.000069 -0.016176 0.006321 13 H -0.000198 0.001772 0.000978 0.000091 0.007725 -0.000852 14 H 0.000300 0.000725 -0.000210 0.000079 -0.003142 0.002905 15 H 0.000060 -0.000007 -0.000037 -0.000028 -0.002186 -0.001251 16 O -0.000997 0.067052 0.004009 0.001731 -0.346294 0.002778 17 O -0.004320 -0.025579 0.014162 0.000944 -0.062777 0.005170 18 H 0.000803 0.012199 0.007048 -0.000696 -0.011843 0.002097 19 O -0.000748 0.000115 -0.000018 0.000173 0.013344 -0.023875 20 O -0.001211 -0.008652 0.000452 -0.000321 0.037021 -0.039101 7 8 9 10 11 12 1 H 0.012486 0.002737 -0.017877 0.005740 0.000220 -0.001128 2 C 0.182436 -0.071339 -0.068163 -0.043243 -0.003265 -0.004868 3 H -0.035188 -0.026864 -0.006969 0.002758 0.000739 0.001578 4 H 0.012028 -0.003963 0.002840 -0.001764 -0.000859 0.000069 5 C -0.157333 -0.029423 0.072438 0.011740 -0.009567 -0.016176 6 H -0.194794 0.013379 -0.011147 0.091581 0.007341 0.006321 7 C 6.398768 0.312596 0.185996 -0.264581 -0.032998 0.051122 8 H 0.312596 0.575402 -0.080059 0.063117 -0.006890 -0.014211 9 H 0.185996 -0.080059 0.672919 -0.166616 0.024183 -0.042868 10 C -0.264581 0.063117 -0.166616 6.008387 0.326884 -0.331848 11 H -0.032998 -0.006890 0.024183 0.326884 0.525320 -0.109389 12 C 0.051122 -0.014211 -0.042868 -0.331848 -0.109389 6.347394 13 H 0.007550 -0.026335 0.010022 -0.013700 0.008663 0.385103 14 H -0.029690 0.000145 -0.026405 -0.007979 -0.020157 0.429671 15 H 0.013174 0.006829 -0.008026 -0.047449 -0.022974 0.419414 16 O 0.064623 0.012763 -0.013208 0.035516 0.000486 -0.001496 17 O -0.049629 -0.028281 0.023710 0.009101 0.004909 0.002548 18 H 0.013088 0.002588 -0.001760 -0.001397 -0.000174 -0.000466 19 O 0.098046 -0.001922 0.020481 -0.080253 -0.101284 0.039614 20 O 0.007835 -0.001801 0.006235 -0.066644 -0.003011 0.004982 13 14 15 16 17 18 1 H -0.000198 0.000300 0.000060 -0.000997 -0.004320 0.000803 2 C 0.001772 0.000725 -0.000007 0.067052 -0.025579 0.012199 3 H 0.000978 -0.000210 -0.000037 0.004009 0.014162 0.007048 4 H 0.000091 0.000079 -0.000028 0.001731 0.000944 -0.000696 5 C 0.007725 -0.003142 -0.002186 -0.346294 -0.062777 -0.011843 6 H -0.000852 0.002905 -0.001251 0.002778 0.005170 0.002097 7 C 0.007550 -0.029690 0.013174 0.064623 -0.049629 0.013088 8 H -0.026335 0.000145 0.006829 0.012763 -0.028281 0.002588 9 H 0.010022 -0.026405 -0.008026 -0.013208 0.023710 -0.001760 10 C -0.013700 -0.007979 -0.047449 0.035516 0.009101 -0.001397 11 H 0.008663 -0.020157 -0.022974 0.000486 0.004909 -0.000174 12 C 0.385103 0.429671 0.419414 -0.001496 0.002548 -0.000466 13 H 0.358527 -0.009225 -0.004806 -0.002567 0.003376 -0.000373 14 H -0.009225 0.415364 -0.014630 -0.000256 0.000472 -0.000016 15 H -0.004806 -0.014630 0.398835 0.000599 -0.000172 -0.000010 16 O -0.002567 -0.000256 0.000599 8.858599 -0.171172 0.016147 17 O 0.003376 0.000472 -0.000172 -0.171172 8.418033 0.156180 18 H -0.000373 -0.000016 -0.000010 0.016147 0.156180 0.677517 19 O -0.005800 0.015487 0.024696 0.005359 -0.003006 0.000129 20 O -0.000727 -0.001425 -0.004269 -0.006991 0.001489 -0.000126 19 20 1 H -0.000748 -0.001211 2 C 0.000115 -0.008652 3 H -0.000018 0.000452 4 H 0.000173 -0.000321 5 C 0.013344 0.037021 6 H -0.023875 -0.039101 7 C 0.098046 0.007835 8 H -0.001922 -0.001801 9 H 0.020481 0.006235 10 C -0.080253 -0.066644 11 H -0.101284 -0.003011 12 C 0.039614 0.004982 13 H -0.005800 -0.000727 14 H 0.015487 -0.001425 15 H 0.024696 -0.004269 16 O 0.005359 -0.006991 17 O -0.003006 0.001489 18 H 0.000129 -0.000126 19 O 8.576805 -0.313551 20 O -0.313551 8.763462 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000393 -0.000767 0.000651 -0.000191 0.001559 -0.000047 2 C -0.000767 0.006176 0.001347 0.000295 -0.000699 -0.005643 3 H 0.000651 0.001347 0.001144 -0.000477 -0.001422 -0.001140 4 H -0.000191 0.000295 -0.000477 0.000283 -0.000211 -0.000314 5 C 0.001559 -0.000699 -0.001422 -0.000211 -0.004408 0.009288 6 H -0.000047 -0.005643 -0.001140 -0.000314 0.009288 0.016772 7 C -0.000460 0.008310 0.001451 0.000348 -0.027350 -0.023171 8 H 0.000178 -0.000358 0.000126 -0.000061 0.005598 -0.002266 9 H -0.000358 -0.001826 -0.001255 0.000117 0.002231 0.006141 10 C -0.000214 -0.003467 -0.000432 -0.000036 0.017538 0.004748 11 H -0.000066 0.000108 0.000071 0.000053 0.003669 -0.002354 12 C -0.000060 -0.000250 0.000086 0.000010 -0.002389 -0.001831 13 H 0.000033 0.000076 -0.000033 -0.000015 -0.000282 0.000395 14 H -0.000039 -0.000160 0.000064 -0.000012 0.000599 -0.000205 15 H -0.000010 0.000074 -0.000016 0.000021 -0.001104 -0.000318 16 O -0.000101 -0.001027 -0.000385 0.000084 -0.000577 0.002165 17 O -0.000092 -0.000872 0.000139 -0.000017 0.002557 -0.000105 18 H 0.000027 0.000232 -0.000113 -0.000032 -0.001109 0.000307 19 O 0.000164 -0.000189 -0.000274 -0.000124 -0.002904 0.012535 20 O 0.000123 0.001371 0.000118 0.000280 -0.003489 -0.016110 7 8 9 10 11 12 1 H -0.000460 0.000178 -0.000358 -0.000214 -0.000066 -0.000060 2 C 0.008310 -0.000358 -0.001826 -0.003467 0.000108 -0.000250 3 H 0.001451 0.000126 -0.001255 -0.000432 0.000071 0.000086 4 H 0.000348 -0.000061 0.000117 -0.000036 0.000053 0.000010 5 C -0.027350 0.005598 0.002231 0.017538 0.003669 -0.002389 6 H -0.023171 -0.002266 0.006141 0.004748 -0.002354 -0.001831 7 C 0.072989 0.012413 -0.034457 -0.010735 0.005858 0.015906 8 H 0.012413 -0.005241 0.001907 -0.010707 -0.001607 0.001232 9 H -0.034457 0.001907 0.016661 0.012053 0.001396 -0.006833 10 C -0.010735 -0.010707 0.012053 0.039978 0.003620 -0.039803 11 H 0.005858 -0.001607 0.001396 0.003620 0.003769 -0.007739 12 C 0.015906 0.001232 -0.006833 -0.039803 -0.007739 0.031674 13 H -0.006658 0.000977 0.000976 0.012276 0.000952 -0.006618 14 H 0.003990 -0.001490 0.001080 0.002705 -0.000230 -0.002698 15 H 0.005212 0.000993 -0.002369 -0.033104 -0.001173 0.017555 16 O -0.004144 0.000606 0.000275 0.002267 0.000398 -0.000366 17 O 0.000230 -0.001097 0.000527 -0.000455 -0.000366 -0.000029 18 H -0.000527 0.000239 0.000016 0.000458 0.000120 -0.000093 19 O -0.025958 -0.000015 0.015671 -0.038836 -0.001988 0.011130 20 O 0.016538 0.000711 -0.007296 0.025363 -0.004382 -0.003713 13 14 15 16 17 18 1 H 0.000033 -0.000039 -0.000010 -0.000101 -0.000092 0.000027 2 C 0.000076 -0.000160 0.000074 -0.001027 -0.000872 0.000232 3 H -0.000033 0.000064 -0.000016 -0.000385 0.000139 -0.000113 4 H -0.000015 -0.000012 0.000021 0.000084 -0.000017 -0.000032 5 C -0.000282 0.000599 -0.001104 -0.000577 0.002557 -0.001109 6 H 0.000395 -0.000205 -0.000318 0.002165 -0.000105 0.000307 7 C -0.006658 0.003990 0.005212 -0.004144 0.000230 -0.000527 8 H 0.000977 -0.001490 0.000993 0.000606 -0.001097 0.000239 9 H 0.000976 0.001080 -0.002369 0.000275 0.000527 0.000016 10 C 0.012276 0.002705 -0.033104 0.002267 -0.000455 0.000458 11 H 0.000952 -0.000230 -0.001173 0.000398 -0.000366 0.000120 12 C -0.006618 -0.002698 0.017555 -0.000366 -0.000029 -0.000093 13 H 0.001046 0.002596 -0.004699 -0.000101 0.000137 -0.000004 14 H 0.002596 -0.003856 -0.001283 0.000071 -0.000046 0.000004 15 H -0.004699 -0.001283 0.012893 -0.000066 -0.000034 -0.000025 16 O -0.000101 0.000071 -0.000066 0.000338 -0.000370 0.000286 17 O 0.000137 -0.000046 -0.000034 -0.000370 -0.000271 0.000485 18 H -0.000004 0.000004 -0.000025 0.000286 0.000485 -0.000197 19 O -0.001385 -0.002077 0.012402 -0.000223 0.000152 0.000019 20 O 0.000570 -0.000154 -0.002210 0.000560 0.000000 -0.000077 19 20 1 H 0.000164 0.000123 2 C -0.000189 0.001371 3 H -0.000274 0.000118 4 H -0.000124 0.000280 5 C -0.002904 -0.003489 6 H 0.012535 -0.016110 7 C -0.025958 0.016538 8 H -0.000015 0.000711 9 H 0.015671 -0.007296 10 C -0.038836 0.025363 11 H -0.001988 -0.004382 12 C 0.011130 -0.003713 13 H -0.001385 0.000570 14 H -0.002077 -0.000154 15 H 0.012402 -0.002210 16 O -0.000223 0.000560 17 O 0.000152 0.000000 18 H 0.000019 -0.000077 19 O 0.491500 -0.169893 20 O -0.169893 0.856614 Mulliken charges and spin densities: 1 2 1 H 0.208758 -0.000062 2 C -1.259333 0.002730 3 H 0.282818 -0.000349 4 H 0.266184 0.000001 5 C 0.737256 -0.002904 6 H 0.476147 -0.001152 7 C -0.595535 0.009785 8 H 0.301535 0.002139 9 H 0.424274 0.004658 10 C 0.470650 -0.016782 11 H 0.411822 0.000110 12 C -1.165366 0.005171 13 H 0.280776 0.000239 14 H 0.247989 -0.001139 15 H 0.242238 0.002738 16 O -0.526683 -0.000310 17 O -0.295161 0.000475 18 H 0.129065 0.000018 19 O -0.263790 0.299709 20 O -0.373644 0.694924 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.501573 0.002320 5 C 1.213402 -0.004057 7 C 0.130274 0.016582 10 C 0.882472 -0.016672 12 C -0.394363 0.007010 16 O -0.526683 -0.000310 17 O -0.166095 0.000493 19 O -0.263790 0.299709 20 O -0.373644 0.694924 Electronic spatial extent (au): = 1421.8777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9718 Y= 1.8307 Z= 1.9460 Tot= 3.3206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7637 YY= -56.7899 ZZ= -55.7139 XY= -5.2663 XZ= -0.4872 YZ= -1.5393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3254 YY= -2.7007 ZZ= -1.6247 XY= -5.2663 XZ= -0.4872 YZ= -1.5393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.7268 YYY= 0.7196 ZZZ= -5.6805 XYY= 6.2528 XXY= 15.5244 XXZ= -9.9895 XZZ= -0.9340 YZZ= -0.6069 YYZ= 0.3894 XYZ= 0.4901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -974.4889 YYYY= -423.0133 ZZZZ= -272.3105 XXXY= 31.4667 XXXZ= -41.2609 YYYX= 8.2822 YYYZ= -0.9162 ZZZX= -10.7602 ZZZY= -3.0687 XXYY= -254.8525 XXZZ= -220.2044 YYZZ= -117.5085 XXYZ= -11.6348 YYXZ= -5.9808 ZZXY= 7.8743 N-N= 5.011853673650D+02 E-N=-2.169501849877D+03 KE= 4.950211187097D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08334 -0.02974 -0.02780 2 C(13) 0.00146 1.63666 0.58400 0.54593 3 H(1) -0.00001 -0.02608 -0.00931 -0.00870 4 H(1) 0.00000 0.00108 0.00039 0.00036 5 C(13) 0.00141 1.58612 0.56597 0.52907 6 H(1) 0.00046 2.07285 0.73964 0.69143 7 C(13) 0.01112 12.50119 4.46073 4.16995 8 H(1) 0.00101 4.53535 1.61832 1.51283 9 H(1) 0.00002 0.06870 0.02452 0.02292 10 C(13) -0.01005 -11.30294 -4.03317 -3.77025 11 H(1) 0.00153 6.84633 2.44294 2.28369 12 C(13) 0.00257 2.88452 1.02927 0.96217 13 H(1) 0.00006 0.28883 0.10306 0.09634 14 H(1) -0.00013 -0.57704 -0.20590 -0.19248 15 H(1) -0.00008 -0.34738 -0.12395 -0.11587 16 O(17) 0.00052 -0.31821 -0.11354 -0.10614 17 O(17) -0.00016 0.09891 0.03529 0.03299 18 H(1) -0.00001 -0.03096 -0.01105 -0.01033 19 O(17) 0.04235 -25.67539 -9.16162 -8.56439 20 O(17) 0.03955 -23.97348 -8.55433 -7.99669 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001517 -0.001580 0.000063 2 Atom 0.003262 -0.002326 -0.000937 3 Atom 0.001468 -0.000787 -0.000681 4 Atom 0.002215 -0.001193 -0.001021 5 Atom 0.008129 -0.002925 -0.005204 6 Atom 0.015628 -0.007440 -0.008188 7 Atom 0.018341 -0.010035 -0.008306 8 Atom -0.000072 0.002640 -0.002569 9 Atom -0.001077 -0.003573 0.004650 10 Atom -0.000048 0.011543 -0.011495 11 Atom -0.004462 0.012134 -0.007672 12 Atom -0.007235 0.011925 -0.004690 13 Atom -0.002404 0.004712 -0.002308 14 Atom -0.003814 0.004145 -0.000331 15 Atom -0.002510 0.007447 -0.004937 16 Atom 0.003818 -0.001351 -0.002467 17 Atom 0.000753 0.001125 -0.001878 18 Atom 0.001267 -0.000379 -0.000888 19 Atom 0.332739 -0.489308 0.156569 20 Atom 0.658605 -0.945380 0.286775 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000058 0.002262 -0.000101 2 Atom -0.000030 0.002984 -0.000148 3 Atom 0.000823 0.001202 0.000447 4 Atom -0.000121 0.000832 0.000083 5 Atom 0.006348 0.003724 0.002423 6 Atom 0.001477 0.005296 0.001481 7 Atom 0.010569 0.014910 0.005517 8 Atom 0.003632 0.001831 0.002089 9 Atom 0.003409 0.006680 0.003692 10 Atom 0.008680 0.002072 0.002759 11 Atom 0.010327 -0.004274 -0.006722 12 Atom -0.001953 -0.000730 0.006689 13 Atom 0.000630 -0.000012 0.000981 14 Atom -0.001792 -0.001089 0.005453 15 Atom -0.005248 0.000112 0.000327 16 Atom 0.002545 -0.001391 -0.000565 17 Atom 0.002214 -0.000097 0.000716 18 Atom 0.001044 -0.000286 -0.000100 19 Atom -0.587734 1.102270 -0.594723 20 Atom -1.079431 1.951794 -1.010825 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 -0.871 -0.311 -0.290 -0.4110 0.6949 0.5901 1 H(1) Bbb -0.0015 -0.820 -0.293 -0.273 0.4227 0.7187 -0.5521 Bcc 0.0032 1.690 0.603 0.564 0.8077 -0.0225 0.5891 Baa -0.0025 -0.342 -0.122 -0.114 -0.4016 0.4687 0.7867 2 C(13) Bbb -0.0023 -0.304 -0.108 -0.101 0.2265 0.8832 -0.4106 Bcc 0.0048 0.646 0.230 0.215 0.8873 -0.0133 0.4609 Baa -0.0012 -0.665 -0.237 -0.222 -0.2885 -0.3502 0.8911 3 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 -0.3977 0.8905 0.2212 Bcc 0.0023 1.222 0.436 0.408 0.8710 0.2905 0.3962 Baa -0.0013 -0.704 -0.251 -0.235 -0.1930 -0.6630 0.7233 4 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 -0.1356 0.7481 0.6496 Bcc 0.0024 1.290 0.460 0.430 0.9718 -0.0273 0.2343 Baa -0.0068 -0.907 -0.323 -0.302 0.0535 -0.5956 0.8015 5 C(13) Bbb -0.0054 -0.722 -0.258 -0.241 -0.4750 0.6909 0.5451 Bcc 0.0121 1.628 0.581 0.543 0.8784 0.4098 0.2459 Baa -0.0099 -5.269 -1.880 -1.758 -0.1578 -0.4416 0.8832 6 H(1) Bbb -0.0070 -3.737 -1.334 -1.247 -0.1565 0.8943 0.4192 Bcc 0.0169 9.006 3.214 3.004 0.9750 0.0720 0.2103 Baa -0.0153 -2.050 -0.732 -0.684 -0.2718 -0.3816 0.8834 7 C(13) Bbb -0.0134 -1.798 -0.641 -0.600 -0.4104 0.8763 0.2523 Bcc 0.0287 3.848 1.373 1.283 0.8705 0.2939 0.3948 Baa -0.0035 -1.892 -0.675 -0.631 -0.4098 -0.0666 0.9098 8 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.7262 -0.6273 0.2812 Bcc 0.0060 3.226 1.151 1.076 0.5520 0.7759 0.3054 Baa -0.0062 -3.288 -1.173 -1.097 0.7396 -0.6279 -0.2425 9 H(1) Bbb -0.0046 -2.460 -0.878 -0.821 0.4101 0.7061 -0.5773 Bcc 0.0108 5.748 2.051 1.917 0.5337 0.3275 0.7797 Baa -0.0119 -1.603 -0.572 -0.535 -0.1199 -0.0720 0.9902 10 C(13) Bbb -0.0047 -0.624 -0.223 -0.208 0.8741 -0.4806 0.0709 Bcc 0.0166 2.227 0.795 0.743 0.4707 0.8740 0.1206 Baa -0.0107 -5.684 -2.028 -1.896 0.6296 -0.0568 0.7748 11 H(1) Bbb -0.0087 -4.666 -1.665 -1.556 0.6516 -0.5046 -0.5664 Bcc 0.0194 10.349 3.693 3.452 0.4232 0.8615 -0.2807 Baa -0.0074 -0.998 -0.356 -0.333 0.9905 0.0566 0.1255 12 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 -0.0991 -0.3400 0.9352 Bcc 0.0145 1.944 0.694 0.648 -0.0956 0.9387 0.3311 Baa -0.0025 -1.359 -0.485 -0.453 0.7304 -0.1533 0.6656 13 H(1) Bbb -0.0024 -1.255 -0.448 -0.419 -0.6777 -0.0416 0.7342 Bcc 0.0049 2.614 0.933 0.872 0.0849 0.9873 0.1343 Baa -0.0042 -2.250 -0.803 -0.751 0.9145 0.3395 -0.2200 14 H(1) Bbb -0.0040 -2.108 -0.752 -0.703 0.3661 -0.4628 0.8074 Bcc 0.0082 4.358 1.555 1.454 -0.1723 0.8189 0.5475 Baa -0.0051 -2.722 -0.971 -0.908 -0.5158 -0.2372 0.8233 15 H(1) Bbb -0.0046 -2.457 -0.877 -0.820 0.7605 0.3158 0.5674 Bcc 0.0097 5.179 1.848 1.727 -0.3945 0.9187 0.0175 Baa -0.0028 0.200 0.071 0.067 0.1830 0.0630 0.9811 16 O(17) Bbb -0.0024 0.173 0.062 0.058 -0.3770 0.9262 0.0109 Bcc 0.0052 -0.373 -0.133 -0.124 0.9080 0.3719 -0.1932 Baa -0.0022 0.162 0.058 0.054 0.3187 -0.3931 0.8625 17 O(17) Bbb -0.0010 0.070 0.025 0.023 0.6748 -0.5449 -0.4977 Bcc 0.0032 -0.232 -0.083 -0.077 0.6656 0.7407 0.0916 Baa -0.0009 -0.503 -0.179 -0.168 0.3122 -0.4280 0.8482 18 H(1) Bbb -0.0009 -0.461 -0.165 -0.154 -0.3192 0.7936 0.5180 Bcc 0.0018 0.964 0.344 0.322 0.8948 0.4325 -0.1112 Baa -0.8799 63.672 22.720 21.239 -0.4809 0.4353 0.7611 19 O(17) Bbb -0.7932 57.396 20.480 19.145 0.5515 0.8250 -0.1234 Bcc 1.6731 -121.068 -43.200 -40.384 0.6817 -0.3604 0.6368 Baa -1.5159 109.688 39.139 36.588 -0.1859 0.7574 0.6260 20 O(17) Bbb -1.4732 106.598 38.037 35.557 0.6981 0.5501 -0.4583 Bcc 2.9891 -216.286 -77.176 -72.145 0.6914 -0.3518 0.6310 --------------------------------------------------------------------------------- 1\1\GINC-NODE356\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.8374276 174,-1.4024075186,2.0081690074\C,2.1969388816,-0.845168573,1.143456006 8\H,2.6345287729,0.0871398137,1.5000859992\H,2.9708820055,-1.436719958 ,0.6552843661\C,1.0501093019,-0.5789797461,0.1850350175\H,0.6100396012 ,-1.5252543732,-0.1356459537\C,-0.0264192339,0.3087985053,0.797229585\ H,0.401225266,1.2968227718,0.9739367435\H,-0.3174701595,-0.092602973,1 .7704665202\C,-1.2735933164,0.4688073129,-0.0573432021\H,-1.0097259104 ,0.582134375,-1.1075478479\C,-2.1778775033,1.5847110578,0.4169330607\H ,-1.6559895158,2.5361316718,0.3250159719\H,-2.4538965178,1.4440769704, 1.4624663839\H,-3.0862371264,1.6288342075,-0.1811196676\O,1.4989067759 ,-0.0581574006,-1.0656867969\O,2.0935706697,1.2226339434,-0.8505369137 \H,3.0219212426,1.0279608047,-1.008767243\O,-2.069619473,-0.7538794197 ,0.0313503642\O,-1.7345323781,-1.6430934722,-0.8572864016\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8658205\S2=0.754726\S2-1=0.\S2A=0.7500 14\RMSD=4.384e-09\RMSF=1.127e-05\Dipole=0.7848677,0.6964429,0.7782539\ Quadrupole=3.1438565,-1.8887013,-1.2551552,-3.9553436,-0.4756588,-1.14 16162\PG=C01 [X(C5H11O4)]\\@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 2 days 18 hours 7 minutes 48.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:03:04 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-ss-r033.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8374276174,-1.4024075186,2.0081690074 C,0,2.1969388816,-0.845168573,1.1434560068 H,0,2.6345287729,0.0871398137,1.5000859992 H,0,2.9708820055,-1.436719958,0.6552843661 C,0,1.0501093019,-0.5789797461,0.1850350175 H,0,0.6100396012,-1.5252543732,-0.1356459537 C,0,-0.0264192339,0.3087985053,0.797229585 H,0,0.401225266,1.2968227718,0.9739367435 H,0,-0.3174701595,-0.092602973,1.7704665202 C,0,-1.2735933164,0.4688073129,-0.0573432021 H,0,-1.0097259104,0.582134375,-1.1075478479 C,0,-2.1778775033,1.5847110578,0.4169330607 H,0,-1.6559895158,2.5361316718,0.3250159719 H,0,-2.4538965178,1.4440769704,1.4624663839 H,0,-3.0862371264,1.6288342075,-0.1811196676 O,0,1.4989067759,-0.0581574006,-1.0656867969 O,0,2.0935706697,1.2226339434,-0.8505369137 H,0,3.0219212426,1.0279608047,-1.008767243 O,0,-2.069619473,-0.7538794197,0.0313503642 O,0,-1.7345323781,-1.6430934722,-0.8572864016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5238 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.091 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5203 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5126 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4617 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4284 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9616 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.301 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0731 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1939 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9625 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0156 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0937 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4217 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.753 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.4715 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.3143 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7684 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.6984 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.2003 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.4076 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.3982 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.5226 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.034 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4986 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.7196 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.753 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.0684 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.942 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.7495 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.1163 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.8139 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.3633 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.9048 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8883 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.3544 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.5503 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.7114 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.0337 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2796 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.9553 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.7809 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.7277 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -169.9175 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.3768 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.8682 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 70.4866 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.5407 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.9506 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -50.5958 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 65.7389 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -50.6526 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -172.9711 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -171.7612 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 71.8473 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -50.4712 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -61.2134 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -177.6049 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 60.0765 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -64.5222 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 178.7776 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.5161 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -40.6803 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -166.9849 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 75.6719 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 80.5597 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -45.745 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -163.0881 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -163.3668 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 70.3286 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -47.0146 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 63.769 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -55.672 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -176.5579 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -62.0029 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 178.5561 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 57.6702 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -177.0659 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 63.4931 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -57.3928 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -88.2968 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 30.9856 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 149.8488 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 109.5416 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 1.837428 -1.402408 2.008169 2 6 0 2.196939 -0.845169 1.143456 3 1 0 2.634529 0.087140 1.500086 4 1 0 2.970882 -1.436720 0.655284 5 6 0 1.050109 -0.578980 0.185035 6 1 0 0.610040 -1.525254 -0.135646 7 6 0 -0.026419 0.308799 0.797230 8 1 0 0.401225 1.296823 0.973937 9 1 0 -0.317470 -0.092603 1.770467 10 6 0 -1.273593 0.468807 -0.057343 11 1 0 -1.009726 0.582134 -1.107548 12 6 0 -2.177878 1.584711 0.416933 13 1 0 -1.655990 2.536132 0.325016 14 1 0 -2.453897 1.444077 1.462466 15 1 0 -3.086237 1.628834 -0.181120 16 8 0 1.498907 -0.058157 -1.065687 17 8 0 2.093571 1.222634 -0.850537 18 1 0 3.021921 1.027961 -1.008767 19 8 0 -2.069619 -0.753879 0.031350 20 8 0 -1.734532 -1.643093 -0.857286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.764163 1.089894 0.000000 4 H 1.765274 1.089602 1.774534 0.000000 5 C 2.149819 1.518106 2.164130 2.155509 0.000000 6 H 2.473361 2.148690 3.061697 2.491382 1.091757 7 C 2.805089 2.528801 2.761120 3.471426 1.523761 8 H 3.227717 2.800259 2.593802 3.765227 2.135896 9 H 2.532918 2.698472 2.969800 3.723378 2.149518 10 C 4.176869 3.900390 4.224296 4.706851 2.560508 11 H 4.663945 4.169762 4.508366 4.798811 2.694787 12 C 5.251436 5.056794 5.155113 5.974578 3.892972 13 H 5.527120 5.191155 5.078080 6.107419 4.128739 14 H 5.178390 5.193523 5.266381 6.195059 4.242953 15 H 6.182547 5.982235 6.158769 6.840021 4.702964 16 O 3.371972 2.446824 2.809615 2.651205 1.427228 17 O 3.889557 2.874456 2.665973 3.179518 2.325303 18 H 4.051126 2.970063 2.707316 2.974277 2.809887 19 O 4.426445 4.410060 4.999351 5.124668 3.128405 20 O 4.585593 4.482870 5.257338 4.946856 3.158006 6 7 8 9 10 6 H 0.000000 7 C 2.153854 0.000000 8 H 3.039555 1.091007 0.000000 9 H 2.558521 1.092256 1.755416 0.000000 10 C 2.744173 1.520309 2.134049 2.137812 0.000000 11 H 2.830074 2.160968 2.614219 3.036026 1.088760 12 C 4.213041 2.530089 2.654224 2.847200 1.512584 13 H 4.673538 2.799910 2.487794 3.284997 2.136880 14 H 4.556160 2.761167 2.900356 2.649635 2.157333 15 H 4.859301 3.473060 3.688737 3.799751 2.155611 16 O 1.951265 2.435515 2.683457 3.368112 2.996866 17 O 3.203564 2.836298 2.489627 3.796396 3.540509 18 H 3.619174 3.615411 3.297188 4.486796 4.435009 19 O 2.793471 2.427040 3.346479 2.555746 1.461673 20 O 2.455946 3.076517 4.069146 3.364100 2.304886 11 12 13 14 15 11 H 0.000000 12 C 2.166513 0.000000 13 H 2.507589 1.089044 0.000000 14 H 3.071408 1.090461 1.767210 0.000000 15 H 2.503148 1.088454 1.767759 1.770696 0.000000 16 O 2.589394 4.291378 4.314830 4.926756 4.965072 17 O 3.179111 4.470218 4.143236 5.106709 5.238657 18 H 4.057425 5.420378 5.092780 6.022020 6.193194 19 O 2.050706 2.372636 3.328889 2.650806 2.599227 20 O 2.353638 3.498416 4.343953 3.928022 3.604139 16 17 18 19 20 16 O 0.000000 17 O 1.428405 0.000000 18 H 1.871488 0.961649 0.000000 19 O 3.797618 4.692172 5.493686 0.000000 20 O 3.607018 4.781926 5.457227 1.301023 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 1.843414 -1.340264 2.055800 2 6 0 2.201421 -0.799057 1.180346 3 1 0 2.629494 0.144683 1.517951 4 1 0 2.982373 -1.394389 0.708195 5 6 0 1.056052 -0.564113 0.212061 6 1 0 0.625481 -1.521046 -0.089304 7 6 0 -0.030531 0.327435 0.800557 8 1 0 0.387811 1.322828 0.957018 9 1 0 -0.321858 -0.054988 1.781324 10 6 0 -1.275720 0.457633 -0.061936 11 1 0 -1.008770 0.550130 -1.113402 12 6 0 -2.191515 1.575720 0.384283 13 1 0 -1.677571 2.529435 0.273342 14 1 0 -2.470360 1.455715 1.431636 15 1 0 -3.097893 1.598688 -0.217948 16 8 0 1.505157 -0.067025 -1.048172 17 8 0 2.087815 1.223366 -0.859114 18 1 0 3.018432 1.033419 -1.009585 19 8 0 -2.061417 -0.769750 0.050750 20 8 0 -1.715155 -1.675331 -0.816825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2467116 1.0072862 0.8986924 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 501.1973490236 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 = 501.1853673650 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r033.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 = 0.7547 S= 0.5024 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) = -497.865820493 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.81390340D+02 **** Warning!!: The largest beta MO coefficient is 0.69350961D+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= 6.53D+01 1.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D+01 4.80D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.59D-01 1.73D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-02 2.13D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-04 1.24D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.08D-06 1.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-08 1.14D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-10 9.81D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.96D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.03D-14 1.40D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.76D-15 2.97D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 6.79D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.17D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 82.77 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 -- -19.36807 -19.31633 -19.31597 -19.31437 -10.35345 Alpha occ. eigenvalues -- -10.34784 -10.29642 -10.29033 -10.28488 -1.30229 Alpha occ. eigenvalues -- -1.23915 -1.02584 -0.99034 -0.88851 -0.85158 Alpha occ. eigenvalues -- -0.80356 -0.71179 -0.69972 -0.63101 -0.61720 Alpha occ. eigenvalues -- -0.60146 -0.58618 -0.56651 -0.55046 -0.53553 Alpha occ. eigenvalues -- -0.50763 -0.49843 -0.49531 -0.48201 -0.47709 Alpha occ. eigenvalues -- -0.45005 -0.43787 -0.43614 -0.39243 -0.36559 Alpha occ. eigenvalues -- -0.35921 -0.35372 Alpha virt. eigenvalues -- 0.02613 0.03353 0.03787 0.04283 0.05353 Alpha virt. eigenvalues -- 0.05555 0.05664 0.06624 0.07149 0.08045 Alpha virt. eigenvalues -- 0.08215 0.09087 0.10310 0.10758 0.11394 Alpha virt. eigenvalues -- 0.11738 0.12204 0.12530 0.13000 0.13135 Alpha virt. eigenvalues -- 0.13464 0.14107 0.14549 0.14668 0.15433 Alpha virt. eigenvalues -- 0.15984 0.16205 0.16764 0.17619 0.17727 Alpha virt. eigenvalues -- 0.18526 0.19005 0.19109 0.19628 0.20853 Alpha virt. eigenvalues -- 0.21292 0.21455 0.22067 0.22424 0.23200 Alpha virt. eigenvalues -- 0.23764 0.24247 0.24472 0.25289 0.25796 Alpha virt. eigenvalues -- 0.26255 0.26654 0.27241 0.27662 0.28047 Alpha virt. eigenvalues -- 0.28402 0.29029 0.29677 0.30129 0.30613 Alpha virt. eigenvalues -- 0.30956 0.31528 0.31683 0.32012 0.33020 Alpha virt. eigenvalues -- 0.33246 0.34423 0.34539 0.34892 0.35744 Alpha virt. eigenvalues -- 0.36025 0.36559 0.37303 0.37598 0.37980 Alpha virt. eigenvalues -- 0.38673 0.39209 0.39281 0.39528 0.40123 Alpha virt. eigenvalues -- 0.40423 0.40806 0.41650 0.42124 0.42329 Alpha virt. eigenvalues -- 0.42647 0.42940 0.43548 0.44148 0.44915 Alpha virt. eigenvalues -- 0.45398 0.45774 0.46501 0.46980 0.47469 Alpha virt. eigenvalues -- 0.47847 0.47887 0.48129 0.49273 0.49665 Alpha virt. eigenvalues -- 0.50355 0.50821 0.51709 0.51943 0.52544 Alpha virt. eigenvalues -- 0.53234 0.53588 0.53913 0.54372 0.54668 Alpha virt. eigenvalues -- 0.55628 0.56170 0.56932 0.57929 0.58327 Alpha virt. eigenvalues -- 0.58918 0.59602 0.59646 0.60638 0.61610 Alpha virt. eigenvalues -- 0.62040 0.62824 0.63972 0.64195 0.64730 Alpha virt. eigenvalues -- 0.65108 0.66147 0.68460 0.69040 0.70098 Alpha virt. eigenvalues -- 0.70901 0.71378 0.72527 0.72863 0.73627 Alpha virt. eigenvalues -- 0.73997 0.74900 0.75649 0.76196 0.77018 Alpha virt. eigenvalues -- 0.77447 0.78624 0.78879 0.79526 0.79982 Alpha virt. eigenvalues -- 0.80505 0.81338 0.81764 0.81901 0.82793 Alpha virt. eigenvalues -- 0.83103 0.84050 0.84559 0.85363 0.85473 Alpha virt. eigenvalues -- 0.86462 0.87260 0.87834 0.88171 0.89078 Alpha virt. eigenvalues -- 0.89653 0.90363 0.90895 0.91460 0.91919 Alpha virt. eigenvalues -- 0.92251 0.92884 0.93758 0.94493 0.94974 Alpha virt. eigenvalues -- 0.95301 0.95758 0.96717 0.96815 0.97397 Alpha virt. eigenvalues -- 0.98254 0.98360 0.99972 1.01158 1.01706 Alpha virt. eigenvalues -- 1.02545 1.03445 1.03738 1.04771 1.05167 Alpha virt. eigenvalues -- 1.05516 1.06152 1.06551 1.06953 1.07473 Alpha virt. eigenvalues -- 1.07941 1.08569 1.08945 1.09166 1.10864 Alpha virt. eigenvalues -- 1.11435 1.12152 1.12785 1.14052 1.14956 Alpha virt. eigenvalues -- 1.15218 1.15788 1.16505 1.17519 1.17801 Alpha virt. eigenvalues -- 1.18729 1.19172 1.19509 1.21042 1.21648 Alpha virt. eigenvalues -- 1.21993 1.23346 1.23790 1.24829 1.25343 Alpha virt. eigenvalues -- 1.25764 1.27562 1.28128 1.28996 1.30286 Alpha virt. eigenvalues -- 1.30498 1.30626 1.31896 1.32937 1.33265 Alpha virt. eigenvalues -- 1.34402 1.35319 1.36413 1.36515 1.37138 Alpha virt. eigenvalues -- 1.39041 1.39788 1.40058 1.41724 1.42400 Alpha virt. eigenvalues -- 1.42614 1.43451 1.44659 1.45841 1.46205 Alpha virt. eigenvalues -- 1.46527 1.47608 1.48354 1.49403 1.50231 Alpha virt. eigenvalues -- 1.50961 1.51607 1.52381 1.53514 1.54998 Alpha virt. eigenvalues -- 1.55560 1.55983 1.56868 1.58164 1.58329 Alpha virt. eigenvalues -- 1.58691 1.59436 1.59832 1.60246 1.60611 Alpha virt. eigenvalues -- 1.61427 1.62328 1.62797 1.64365 1.64612 Alpha virt. eigenvalues -- 1.65871 1.66224 1.67298 1.67664 1.68675 Alpha virt. eigenvalues -- 1.69131 1.70139 1.70204 1.71358 1.72562 Alpha virt. eigenvalues -- 1.73806 1.74224 1.74982 1.75917 1.76310 Alpha virt. eigenvalues -- 1.77182 1.78320 1.78816 1.80070 1.80811 Alpha virt. eigenvalues -- 1.81637 1.82047 1.83019 1.84532 1.84901 Alpha virt. eigenvalues -- 1.86191 1.87244 1.87541 1.89057 1.89608 Alpha virt. eigenvalues -- 1.90141 1.91058 1.91181 1.91890 1.95143 Alpha virt. eigenvalues -- 1.95730 1.97145 1.98900 1.99306 1.99700 Alpha virt. eigenvalues -- 2.00366 2.00756 2.02481 2.04558 2.05090 Alpha virt. eigenvalues -- 2.06374 2.06898 2.07579 2.09144 2.09530 Alpha virt. eigenvalues -- 2.10348 2.11366 2.11919 2.13357 2.14225 Alpha virt. eigenvalues -- 2.15510 2.16275 2.16712 2.18179 2.19223 Alpha virt. eigenvalues -- 2.20265 2.21287 2.22869 2.23525 2.25011 Alpha virt. eigenvalues -- 2.26736 2.27309 2.27716 2.28459 2.29208 Alpha virt. eigenvalues -- 2.31810 2.32659 2.35371 2.36041 2.38188 Alpha virt. eigenvalues -- 2.38717 2.39811 2.40141 2.41309 2.43661 Alpha virt. eigenvalues -- 2.44240 2.45303 2.46065 2.47400 2.49234 Alpha virt. eigenvalues -- 2.50759 2.52132 2.52555 2.53675 2.56604 Alpha virt. eigenvalues -- 2.58620 2.59867 2.61628 2.63220 2.64584 Alpha virt. eigenvalues -- 2.66025 2.68277 2.69566 2.71437 2.72362 Alpha virt. eigenvalues -- 2.75327 2.76900 2.78100 2.79327 2.81306 Alpha virt. eigenvalues -- 2.83059 2.85862 2.87137 2.87855 2.89652 Alpha virt. eigenvalues -- 2.90702 2.92493 2.94668 2.98017 2.99205 Alpha virt. eigenvalues -- 2.99936 3.03670 3.05321 3.07279 3.08771 Alpha virt. eigenvalues -- 3.12966 3.13727 3.16380 3.16910 3.20976 Alpha virt. eigenvalues -- 3.21829 3.23083 3.24780 3.27558 3.28230 Alpha virt. eigenvalues -- 3.29494 3.31113 3.32671 3.33258 3.36218 Alpha virt. eigenvalues -- 3.36874 3.38554 3.38698 3.41878 3.43936 Alpha virt. eigenvalues -- 3.44708 3.45293 3.45997 3.47471 3.47850 Alpha virt. eigenvalues -- 3.49857 3.51140 3.52037 3.53820 3.55237 Alpha virt. eigenvalues -- 3.56218 3.57559 3.58453 3.60488 3.60608 Alpha virt. eigenvalues -- 3.61966 3.63049 3.64082 3.65843 3.66861 Alpha virt. eigenvalues -- 3.68681 3.69889 3.71008 3.71774 3.72175 Alpha virt. eigenvalues -- 3.73446 3.74747 3.75547 3.78182 3.79867 Alpha virt. eigenvalues -- 3.81109 3.83314 3.84653 3.86924 3.87965 Alpha virt. eigenvalues -- 3.89704 3.90377 3.91338 3.92693 3.94855 Alpha virt. eigenvalues -- 3.95427 3.98544 3.98919 3.99769 4.01015 Alpha virt. eigenvalues -- 4.01852 4.02823 4.04744 4.06170 4.06867 Alpha virt. eigenvalues -- 4.07943 4.08780 4.10099 4.11159 4.12289 Alpha virt. eigenvalues -- 4.12887 4.14511 4.15650 4.18308 4.18902 Alpha virt. eigenvalues -- 4.19613 4.21222 4.23065 4.23527 4.27046 Alpha virt. eigenvalues -- 4.28564 4.30769 4.31744 4.33949 4.34540 Alpha virt. eigenvalues -- 4.35853 4.38790 4.39957 4.40517 4.42050 Alpha virt. eigenvalues -- 4.45450 4.45865 4.47526 4.47756 4.50185 Alpha virt. eigenvalues -- 4.50298 4.51319 4.51648 4.54906 4.57106 Alpha virt. eigenvalues -- 4.57621 4.57960 4.60876 4.61706 4.62396 Alpha virt. eigenvalues -- 4.63322 4.65821 4.67400 4.68410 4.71221 Alpha virt. eigenvalues -- 4.73102 4.73945 4.76489 4.78934 4.79637 Alpha virt. eigenvalues -- 4.82239 4.83610 4.85057 4.86321 4.87367 Alpha virt. eigenvalues -- 4.91979 4.92655 4.94285 4.98222 5.00061 Alpha virt. eigenvalues -- 5.00484 5.01445 5.02617 5.03818 5.05089 Alpha virt. eigenvalues -- 5.06205 5.07153 5.10204 5.11786 5.13505 Alpha virt. eigenvalues -- 5.14397 5.16087 5.16564 5.18333 5.19695 Alpha virt. eigenvalues -- 5.21403 5.23334 5.24079 5.26279 5.26388 Alpha virt. eigenvalues -- 5.29990 5.31964 5.32007 5.33793 5.36896 Alpha virt. eigenvalues -- 5.38811 5.43147 5.44066 5.45267 5.48866 Alpha virt. eigenvalues -- 5.51583 5.52614 5.54267 5.56576 5.56904 Alpha virt. eigenvalues -- 5.61593 5.63879 5.65005 5.68789 5.74571 Alpha virt. eigenvalues -- 5.79041 5.80293 5.84801 5.85236 5.86800 Alpha virt. eigenvalues -- 5.89308 5.90993 5.93492 5.94964 5.97266 Alpha virt. eigenvalues -- 5.97940 6.01322 6.07323 6.11122 6.11680 Alpha virt. eigenvalues -- 6.18775 6.21399 6.23054 6.26864 6.29468 Alpha virt. eigenvalues -- 6.32675 6.34439 6.35252 6.39265 6.43301 Alpha virt. eigenvalues -- 6.44614 6.46752 6.51045 6.52425 6.53417 Alpha virt. eigenvalues -- 6.55941 6.58258 6.59966 6.62512 6.65461 Alpha virt. eigenvalues -- 6.66039 6.70916 6.72060 6.72764 6.76179 Alpha virt. eigenvalues -- 6.80071 6.82310 6.82951 6.89868 6.91444 Alpha virt. eigenvalues -- 6.92660 6.98675 6.99119 7.00582 7.03094 Alpha virt. eigenvalues -- 7.03947 7.09215 7.11188 7.15810 7.18222 Alpha virt. eigenvalues -- 7.20381 7.24835 7.26680 7.30159 7.36855 Alpha virt. eigenvalues -- 7.39820 7.47145 7.51631 7.59568 7.74199 Alpha virt. eigenvalues -- 7.82613 7.84479 7.93059 8.20409 8.34594 Alpha virt. eigenvalues -- 8.36280 13.67101 15.13663 15.31646 15.44969 Alpha virt. eigenvalues -- 17.39210 17.72778 17.87483 18.19965 19.21418 Beta occ. eigenvalues -- -19.35889 -19.31597 -19.31436 -19.29970 -10.35376 Beta occ. eigenvalues -- -10.34780 -10.29612 -10.29027 -10.28485 -1.27370 Beta occ. eigenvalues -- -1.23913 -1.02554 -0.96595 -0.88071 -0.84113 Beta occ. eigenvalues -- -0.80278 -0.70838 -0.69652 -0.62451 -0.60875 Beta occ. eigenvalues -- -0.58853 -0.56934 -0.55473 -0.54541 -0.52123 Beta occ. eigenvalues -- -0.49901 -0.49393 -0.48913 -0.47708 -0.46696 Beta occ. eigenvalues -- -0.44755 -0.43540 -0.42322 -0.39225 -0.36023 Beta occ. eigenvalues -- -0.34210 Beta virt. eigenvalues -- -0.02604 0.02617 0.03354 0.03791 0.04304 Beta virt. eigenvalues -- 0.05353 0.05575 0.05681 0.06649 0.07215 Beta virt. eigenvalues -- 0.08047 0.08210 0.09087 0.10320 0.10756 Beta virt. eigenvalues -- 0.11433 0.11840 0.12264 0.12543 0.13015 Beta virt. eigenvalues -- 0.13160 0.13469 0.14212 0.14617 0.14688 Beta virt. eigenvalues -- 0.15534 0.16037 0.16348 0.16811 0.17721 Beta virt. eigenvalues -- 0.17821 0.18549 0.19064 0.19274 0.19653 Beta virt. eigenvalues -- 0.21046 0.21331 0.21692 0.22096 0.22486 Beta virt. eigenvalues -- 0.23230 0.24062 0.24296 0.24533 0.25728 Beta virt. eigenvalues -- 0.25902 0.26294 0.26711 0.27229 0.27777 Beta virt. eigenvalues -- 0.28112 0.28463 0.29105 0.29795 0.30181 Beta virt. eigenvalues -- 0.30786 0.31017 0.31600 0.31794 0.32123 Beta virt. eigenvalues -- 0.33161 0.33284 0.34447 0.34549 0.34909 Beta virt. eigenvalues -- 0.35769 0.36122 0.36610 0.37347 0.37668 Beta virt. eigenvalues -- 0.37998 0.38705 0.39306 0.39345 0.39557 Beta virt. eigenvalues -- 0.40167 0.40431 0.40861 0.41681 0.42152 Beta virt. eigenvalues -- 0.42435 0.42657 0.42961 0.43544 0.44218 Beta virt. eigenvalues -- 0.44941 0.45428 0.45779 0.46544 0.46997 Beta virt. eigenvalues -- 0.47533 0.47857 0.47931 0.48157 0.49317 Beta virt. eigenvalues -- 0.49701 0.50359 0.50845 0.51727 0.51974 Beta virt. eigenvalues -- 0.52563 0.53273 0.53602 0.53940 0.54416 Beta virt. eigenvalues -- 0.54681 0.55693 0.56179 0.56948 0.57999 Beta virt. eigenvalues -- 0.58345 0.59016 0.59640 0.59719 0.60697 Beta virt. eigenvalues -- 0.61684 0.62062 0.62910 0.64030 0.64330 Beta virt. eigenvalues -- 0.64808 0.65136 0.66246 0.68485 0.69119 Beta virt. eigenvalues -- 0.70165 0.70988 0.71405 0.72616 0.72881 Beta virt. eigenvalues -- 0.73648 0.74063 0.74943 0.75707 0.76254 Beta virt. eigenvalues -- 0.77081 0.77541 0.78758 0.78910 0.79589 Beta virt. eigenvalues -- 0.80034 0.80589 0.81422 0.81823 0.81934 Beta virt. eigenvalues -- 0.82902 0.83340 0.84126 0.84675 0.85418 Beta virt. eigenvalues -- 0.85533 0.86484 0.87388 0.87914 0.88233 Beta virt. eigenvalues -- 0.89161 0.89682 0.90549 0.90933 0.91551 Beta virt. eigenvalues -- 0.92051 0.92279 0.93276 0.93882 0.94577 Beta virt. eigenvalues -- 0.94982 0.95377 0.95831 0.96775 0.96899 Beta virt. eigenvalues -- 0.97459 0.98286 0.98460 1.00003 1.01253 Beta virt. eigenvalues -- 1.01835 1.02572 1.03514 1.03851 1.04858 Beta virt. eigenvalues -- 1.05306 1.05556 1.06346 1.06612 1.07034 Beta virt. eigenvalues -- 1.07635 1.08025 1.08690 1.08993 1.09215 Beta virt. eigenvalues -- 1.10908 1.11513 1.12175 1.12828 1.14098 Beta virt. eigenvalues -- 1.15030 1.15329 1.15851 1.16510 1.17561 Beta virt. eigenvalues -- 1.17860 1.18752 1.19179 1.19554 1.21123 Beta virt. eigenvalues -- 1.21701 1.22018 1.23459 1.23832 1.24869 Beta virt. eigenvalues -- 1.25397 1.25812 1.27608 1.28251 1.29082 Beta virt. eigenvalues -- 1.30309 1.30551 1.30650 1.31954 1.33055 Beta virt. eigenvalues -- 1.33353 1.34496 1.35388 1.36452 1.36568 Beta virt. eigenvalues -- 1.37168 1.39379 1.39851 1.40100 1.41766 Beta virt. eigenvalues -- 1.42561 1.42654 1.43624 1.44767 1.45990 Beta virt. eigenvalues -- 1.46270 1.46595 1.47771 1.48496 1.49446 Beta virt. eigenvalues -- 1.50323 1.50993 1.51687 1.52480 1.53548 Beta virt. eigenvalues -- 1.55122 1.55590 1.56031 1.56946 1.58237 Beta virt. eigenvalues -- 1.58363 1.58728 1.59490 1.59900 1.60289 Beta virt. eigenvalues -- 1.60709 1.61518 1.62376 1.62880 1.64402 Beta virt. eigenvalues -- 1.64666 1.65922 1.66259 1.67379 1.67700 Beta virt. eigenvalues -- 1.68731 1.69167 1.70201 1.70276 1.71387 Beta virt. eigenvalues -- 1.72668 1.73894 1.74329 1.75093 1.75993 Beta virt. eigenvalues -- 1.76367 1.77261 1.78392 1.78874 1.80163 Beta virt. eigenvalues -- 1.80946 1.81688 1.82103 1.83118 1.84612 Beta virt. eigenvalues -- 1.84981 1.86228 1.87363 1.87620 1.89148 Beta virt. eigenvalues -- 1.89749 1.90215 1.91095 1.91295 1.91957 Beta virt. eigenvalues -- 1.95214 1.95885 1.97266 1.99038 1.99348 Beta virt. eigenvalues -- 1.99963 2.00455 2.01094 2.02653 2.04717 Beta virt. eigenvalues -- 2.05190 2.06485 2.07252 2.07744 2.09336 Beta virt. eigenvalues -- 2.09690 2.10597 2.11556 2.12303 2.13504 Beta virt. eigenvalues -- 2.14450 2.15852 2.16977 2.17147 2.18675 Beta virt. eigenvalues -- 2.19623 2.20520 2.21381 2.23163 2.23736 Beta virt. eigenvalues -- 2.25621 2.26963 2.27825 2.28130 2.28617 Beta virt. eigenvalues -- 2.29524 2.32235 2.32810 2.35545 2.36298 Beta virt. eigenvalues -- 2.38447 2.38913 2.40305 2.40657 2.41852 Beta virt. eigenvalues -- 2.43819 2.44366 2.45473 2.46267 2.47474 Beta virt. eigenvalues -- 2.49559 2.51109 2.52444 2.52807 2.53820 Beta virt. eigenvalues -- 2.56952 2.59017 2.60121 2.62162 2.63372 Beta virt. eigenvalues -- 2.64723 2.66190 2.68485 2.69813 2.71677 Beta virt. eigenvalues -- 2.72591 2.75461 2.77165 2.78369 2.79553 Beta virt. eigenvalues -- 2.81573 2.83376 2.86159 2.87290 2.88047 Beta virt. eigenvalues -- 2.89900 2.90965 2.92634 2.95091 2.98079 Beta virt. eigenvalues -- 2.99540 3.00110 3.03834 3.05602 3.07599 Beta virt. eigenvalues -- 3.09065 3.13068 3.13811 3.16450 3.17073 Beta virt. eigenvalues -- 3.21268 3.21984 3.23330 3.24943 3.27684 Beta virt. eigenvalues -- 3.28310 3.30560 3.31225 3.32907 3.33595 Beta virt. eigenvalues -- 3.36367 3.37121 3.38679 3.39120 3.42072 Beta virt. eigenvalues -- 3.43968 3.44751 3.45341 3.46120 3.47507 Beta virt. eigenvalues -- 3.47911 3.49958 3.51187 3.52205 3.53939 Beta virt. eigenvalues -- 3.55294 3.56266 3.57658 3.58525 3.60545 Beta virt. eigenvalues -- 3.60710 3.62102 3.63079 3.64140 3.65904 Beta virt. eigenvalues -- 3.66891 3.68726 3.69924 3.71134 3.71945 Beta virt. eigenvalues -- 3.72220 3.73482 3.74765 3.75604 3.78235 Beta virt. eigenvalues -- 3.79921 3.81145 3.83371 3.84711 3.86965 Beta virt. eigenvalues -- 3.88056 3.89733 3.90423 3.91408 3.92777 Beta virt. eigenvalues -- 3.94941 3.95543 3.98648 3.98953 3.99801 Beta virt. eigenvalues -- 4.01127 4.01963 4.02912 4.04805 4.06226 Beta virt. eigenvalues -- 4.06942 4.07991 4.08925 4.10186 4.11212 Beta virt. eigenvalues -- 4.12336 4.12952 4.14663 4.15784 4.18447 Beta virt. eigenvalues -- 4.19004 4.19717 4.21314 4.23147 4.23678 Beta virt. eigenvalues -- 4.27222 4.28743 4.31081 4.31990 4.34012 Beta virt. eigenvalues -- 4.34650 4.36099 4.39132 4.40071 4.40736 Beta virt. eigenvalues -- 4.42256 4.45689 4.45968 4.47673 4.48551 Beta virt. eigenvalues -- 4.50255 4.50538 4.51433 4.52924 4.54972 Beta virt. eigenvalues -- 4.57194 4.57664 4.58154 4.61094 4.61827 Beta virt. eigenvalues -- 4.62636 4.63503 4.65931 4.67567 4.68668 Beta virt. eigenvalues -- 4.71556 4.73436 4.74573 4.76984 4.79048 Beta virt. eigenvalues -- 4.79717 4.82346 4.83787 4.85603 4.86461 Beta virt. eigenvalues -- 4.87956 4.92058 4.92689 4.94532 4.98292 Beta virt. eigenvalues -- 5.00152 5.00563 5.01557 5.02690 5.03851 Beta virt. eigenvalues -- 5.05140 5.06326 5.07190 5.10252 5.11814 Beta virt. eigenvalues -- 5.13672 5.14490 5.16196 5.16803 5.18392 Beta virt. eigenvalues -- 5.19726 5.21429 5.23377 5.24197 5.26347 Beta virt. eigenvalues -- 5.26473 5.30024 5.32012 5.32067 5.33841 Beta virt. eigenvalues -- 5.36943 5.38864 5.43187 5.44283 5.45359 Beta virt. eigenvalues -- 5.48967 5.51624 5.52677 5.54303 5.56654 Beta virt. eigenvalues -- 5.56989 5.61665 5.63914 5.65076 5.68847 Beta virt. eigenvalues -- 5.74854 5.79613 5.80512 5.84927 5.85499 Beta virt. eigenvalues -- 5.86912 5.89796 5.91078 5.93566 5.95716 Beta virt. eigenvalues -- 5.97951 5.98832 6.01942 6.08148 6.11282 Beta virt. eigenvalues -- 6.11833 6.19128 6.22379 6.25460 6.27725 Beta virt. eigenvalues -- 6.31098 6.33426 6.35657 6.37009 6.40186 Beta virt. eigenvalues -- 6.43646 6.44865 6.48722 6.51528 6.52865 Beta virt. eigenvalues -- 6.55194 6.56437 6.58634 6.60215 6.64343 Beta virt. eigenvalues -- 6.65970 6.67813 6.71646 6.72773 6.74154 Beta virt. eigenvalues -- 6.76344 6.81733 6.85652 6.87957 6.90182 Beta virt. eigenvalues -- 6.91696 6.94247 6.98837 6.99929 7.02195 Beta virt. eigenvalues -- 7.04176 7.06579 7.09583 7.11531 7.17291 Beta virt. eigenvalues -- 7.20676 7.22315 7.26025 7.27759 7.31870 Beta virt. eigenvalues -- 7.37124 7.41390 7.48757 7.52934 7.59687 Beta virt. eigenvalues -- 7.74213 7.83532 7.84511 7.94362 8.20415 Beta virt. eigenvalues -- 8.35321 8.36578 13.69889 15.13887 15.32880 Beta virt. eigenvalues -- 15.44971 17.39212 17.72791 17.87488 18.19972 Beta virt. eigenvalues -- 19.21440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381388 0.460026 -0.008457 0.000955 -0.030523 -0.008013 2 C 0.460026 6.564138 0.393780 0.414717 -0.421973 -0.190538 3 H -0.008457 0.393780 0.413690 -0.016653 -0.028528 0.000914 4 H 0.000955 0.414717 -0.016653 0.369309 -0.019834 -0.025001 5 C -0.030523 -0.421973 -0.028528 -0.019834 6.009069 0.251007 6 H -0.008013 -0.190538 0.000914 -0.025001 0.251007 0.634934 7 C 0.012486 0.182436 -0.035188 0.012028 -0.157333 -0.194794 8 H 0.002737 -0.071339 -0.026864 -0.003963 -0.029423 0.013379 9 H -0.017877 -0.068163 -0.006969 0.002840 0.072438 -0.011147 10 C 0.005740 -0.043243 0.002758 -0.001764 0.011740 0.091581 11 H 0.000220 -0.003265 0.000739 -0.000859 -0.009567 0.007341 12 C -0.001128 -0.004868 0.001578 0.000069 -0.016176 0.006321 13 H -0.000198 0.001772 0.000978 0.000091 0.007725 -0.000852 14 H 0.000300 0.000725 -0.000210 0.000079 -0.003142 0.002905 15 H 0.000060 -0.000007 -0.000037 -0.000028 -0.002186 -0.001251 16 O -0.000997 0.067052 0.004009 0.001731 -0.346294 0.002779 17 O -0.004320 -0.025579 0.014162 0.000944 -0.062777 0.005170 18 H 0.000803 0.012199 0.007048 -0.000696 -0.011843 0.002097 19 O -0.000748 0.000115 -0.000018 0.000173 0.013344 -0.023875 20 O -0.001211 -0.008652 0.000452 -0.000321 0.037021 -0.039101 7 8 9 10 11 12 1 H 0.012486 0.002737 -0.017877 0.005740 0.000220 -0.001128 2 C 0.182436 -0.071339 -0.068163 -0.043243 -0.003265 -0.004868 3 H -0.035188 -0.026864 -0.006969 0.002758 0.000739 0.001578 4 H 0.012028 -0.003963 0.002840 -0.001764 -0.000859 0.000069 5 C -0.157333 -0.029423 0.072438 0.011740 -0.009567 -0.016176 6 H -0.194794 0.013379 -0.011147 0.091581 0.007341 0.006321 7 C 6.398769 0.312596 0.185996 -0.264581 -0.032998 0.051122 8 H 0.312596 0.575402 -0.080059 0.063117 -0.006890 -0.014211 9 H 0.185996 -0.080059 0.672919 -0.166616 0.024183 -0.042867 10 C -0.264581 0.063117 -0.166616 6.008387 0.326884 -0.331848 11 H -0.032998 -0.006890 0.024183 0.326884 0.525320 -0.109389 12 C 0.051122 -0.014211 -0.042867 -0.331848 -0.109389 6.347394 13 H 0.007550 -0.026335 0.010022 -0.013700 0.008663 0.385103 14 H -0.029690 0.000145 -0.026405 -0.007979 -0.020157 0.429671 15 H 0.013174 0.006829 -0.008026 -0.047449 -0.022974 0.419414 16 O 0.064623 0.012763 -0.013208 0.035516 0.000486 -0.001496 17 O -0.049629 -0.028281 0.023710 0.009101 0.004909 0.002548 18 H 0.013088 0.002588 -0.001760 -0.001397 -0.000174 -0.000466 19 O 0.098046 -0.001922 0.020481 -0.080253 -0.101284 0.039614 20 O 0.007835 -0.001801 0.006235 -0.066644 -0.003011 0.004982 13 14 15 16 17 18 1 H -0.000198 0.000300 0.000060 -0.000997 -0.004320 0.000803 2 C 0.001772 0.000725 -0.000007 0.067052 -0.025579 0.012199 3 H 0.000978 -0.000210 -0.000037 0.004009 0.014162 0.007048 4 H 0.000091 0.000079 -0.000028 0.001731 0.000944 -0.000696 5 C 0.007725 -0.003142 -0.002186 -0.346294 -0.062777 -0.011843 6 H -0.000852 0.002905 -0.001251 0.002779 0.005170 0.002097 7 C 0.007550 -0.029690 0.013174 0.064623 -0.049629 0.013088 8 H -0.026335 0.000145 0.006829 0.012763 -0.028281 0.002588 9 H 0.010022 -0.026405 -0.008026 -0.013208 0.023710 -0.001760 10 C -0.013700 -0.007979 -0.047449 0.035516 0.009101 -0.001397 11 H 0.008663 -0.020157 -0.022974 0.000486 0.004909 -0.000174 12 C 0.385103 0.429671 0.419414 -0.001496 0.002548 -0.000466 13 H 0.358527 -0.009225 -0.004806 -0.002567 0.003376 -0.000373 14 H -0.009225 0.415364 -0.014630 -0.000256 0.000472 -0.000016 15 H -0.004806 -0.014630 0.398835 0.000599 -0.000172 -0.000010 16 O -0.002567 -0.000256 0.000599 8.858599 -0.171172 0.016147 17 O 0.003376 0.000472 -0.000172 -0.171172 8.418033 0.156180 18 H -0.000373 -0.000016 -0.000010 0.016147 0.156180 0.677517 19 O -0.005800 0.015487 0.024696 0.005359 -0.003006 0.000129 20 O -0.000727 -0.001425 -0.004269 -0.006991 0.001489 -0.000126 19 20 1 H -0.000748 -0.001211 2 C 0.000115 -0.008652 3 H -0.000018 0.000452 4 H 0.000173 -0.000321 5 C 0.013344 0.037021 6 H -0.023875 -0.039101 7 C 0.098046 0.007835 8 H -0.001922 -0.001801 9 H 0.020481 0.006235 10 C -0.080253 -0.066644 11 H -0.101284 -0.003011 12 C 0.039614 0.004982 13 H -0.005800 -0.000727 14 H 0.015487 -0.001425 15 H 0.024696 -0.004269 16 O 0.005359 -0.006991 17 O -0.003006 0.001489 18 H 0.000129 -0.000126 19 O 8.576805 -0.313551 20 O -0.313551 8.763462 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000393 -0.000767 0.000651 -0.000191 0.001559 -0.000047 2 C -0.000767 0.006176 0.001347 0.000295 -0.000699 -0.005643 3 H 0.000651 0.001347 0.001144 -0.000477 -0.001422 -0.001140 4 H -0.000191 0.000295 -0.000477 0.000283 -0.000211 -0.000314 5 C 0.001559 -0.000699 -0.001422 -0.000211 -0.004407 0.009288 6 H -0.000047 -0.005643 -0.001140 -0.000314 0.009288 0.016772 7 C -0.000460 0.008310 0.001451 0.000348 -0.027350 -0.023171 8 H 0.000178 -0.000358 0.000126 -0.000061 0.005598 -0.002266 9 H -0.000358 -0.001826 -0.001255 0.000117 0.002231 0.006141 10 C -0.000214 -0.003467 -0.000432 -0.000036 0.017538 0.004748 11 H -0.000066 0.000108 0.000071 0.000053 0.003669 -0.002354 12 C -0.000060 -0.000250 0.000086 0.000010 -0.002389 -0.001831 13 H 0.000033 0.000076 -0.000033 -0.000015 -0.000282 0.000395 14 H -0.000039 -0.000160 0.000064 -0.000012 0.000599 -0.000205 15 H -0.000010 0.000074 -0.000016 0.000021 -0.001104 -0.000318 16 O -0.000101 -0.001027 -0.000385 0.000084 -0.000577 0.002165 17 O -0.000092 -0.000872 0.000139 -0.000017 0.002557 -0.000105 18 H 0.000027 0.000232 -0.000113 -0.000032 -0.001109 0.000307 19 O 0.000164 -0.000189 -0.000274 -0.000124 -0.002904 0.012535 20 O 0.000123 0.001371 0.000118 0.000280 -0.003489 -0.016110 7 8 9 10 11 12 1 H -0.000460 0.000178 -0.000358 -0.000214 -0.000066 -0.000060 2 C 0.008310 -0.000358 -0.001826 -0.003467 0.000108 -0.000250 3 H 0.001451 0.000126 -0.001255 -0.000432 0.000071 0.000086 4 H 0.000348 -0.000061 0.000117 -0.000036 0.000053 0.000010 5 C -0.027350 0.005598 0.002231 0.017538 0.003669 -0.002389 6 H -0.023171 -0.002266 0.006141 0.004748 -0.002354 -0.001831 7 C 0.072989 0.012413 -0.034457 -0.010735 0.005858 0.015906 8 H 0.012413 -0.005241 0.001907 -0.010707 -0.001607 0.001232 9 H -0.034457 0.001907 0.016661 0.012053 0.001396 -0.006833 10 C -0.010735 -0.010707 0.012053 0.039978 0.003620 -0.039802 11 H 0.005858 -0.001607 0.001396 0.003620 0.003769 -0.007739 12 C 0.015906 0.001232 -0.006833 -0.039802 -0.007739 0.031674 13 H -0.006658 0.000977 0.000976 0.012276 0.000952 -0.006618 14 H 0.003990 -0.001490 0.001080 0.002705 -0.000230 -0.002698 15 H 0.005212 0.000993 -0.002369 -0.033104 -0.001173 0.017555 16 O -0.004144 0.000606 0.000275 0.002267 0.000398 -0.000366 17 O 0.000230 -0.001097 0.000527 -0.000455 -0.000366 -0.000029 18 H -0.000527 0.000239 0.000016 0.000458 0.000120 -0.000093 19 O -0.025958 -0.000015 0.015671 -0.038836 -0.001988 0.011130 20 O 0.016538 0.000711 -0.007296 0.025363 -0.004382 -0.003713 13 14 15 16 17 18 1 H 0.000033 -0.000039 -0.000010 -0.000101 -0.000092 0.000027 2 C 0.000076 -0.000160 0.000074 -0.001027 -0.000872 0.000232 3 H -0.000033 0.000064 -0.000016 -0.000385 0.000139 -0.000113 4 H -0.000015 -0.000012 0.000021 0.000084 -0.000017 -0.000032 5 C -0.000282 0.000599 -0.001104 -0.000577 0.002557 -0.001109 6 H 0.000395 -0.000205 -0.000318 0.002165 -0.000105 0.000307 7 C -0.006658 0.003990 0.005212 -0.004144 0.000230 -0.000527 8 H 0.000977 -0.001490 0.000993 0.000606 -0.001097 0.000239 9 H 0.000976 0.001080 -0.002369 0.000275 0.000527 0.000016 10 C 0.012276 0.002705 -0.033104 0.002267 -0.000455 0.000458 11 H 0.000952 -0.000230 -0.001173 0.000398 -0.000366 0.000120 12 C -0.006618 -0.002698 0.017555 -0.000366 -0.000029 -0.000093 13 H 0.001046 0.002596 -0.004699 -0.000101 0.000137 -0.000004 14 H 0.002596 -0.003856 -0.001283 0.000071 -0.000046 0.000004 15 H -0.004699 -0.001283 0.012893 -0.000066 -0.000034 -0.000025 16 O -0.000101 0.000071 -0.000066 0.000338 -0.000370 0.000286 17 O 0.000137 -0.000046 -0.000034 -0.000370 -0.000271 0.000485 18 H -0.000004 0.000004 -0.000025 0.000286 0.000485 -0.000197 19 O -0.001385 -0.002077 0.012402 -0.000223 0.000152 0.000019 20 O 0.000570 -0.000154 -0.002210 0.000560 0.000000 -0.000077 19 20 1 H 0.000164 0.000123 2 C -0.000189 0.001371 3 H -0.000274 0.000118 4 H -0.000124 0.000280 5 C -0.002904 -0.003489 6 H 0.012535 -0.016110 7 C -0.025958 0.016538 8 H -0.000015 0.000711 9 H 0.015671 -0.007296 10 C -0.038836 0.025363 11 H -0.001988 -0.004382 12 C 0.011130 -0.003713 13 H -0.001385 0.000570 14 H -0.002077 -0.000154 15 H 0.012402 -0.002210 16 O -0.000223 0.000560 17 O 0.000152 0.000000 18 H 0.000019 -0.000077 19 O 0.491500 -0.169893 20 O -0.169893 0.856615 Mulliken charges and spin densities: 1 2 1 H 0.208758 -0.000062 2 C -1.259333 0.002730 3 H 0.282818 -0.000349 4 H 0.266184 0.000001 5 C 0.737256 -0.002904 6 H 0.476146 -0.001152 7 C -0.595535 0.009785 8 H 0.301535 0.002139 9 H 0.424274 0.004658 10 C 0.470650 -0.016782 11 H 0.411822 0.000110 12 C -1.165366 0.005171 13 H 0.280776 0.000239 14 H 0.247989 -0.001139 15 H 0.242238 0.002738 16 O -0.526683 -0.000310 17 O -0.295161 0.000475 18 H 0.129066 0.000018 19 O -0.263790 0.299709 20 O -0.373644 0.694924 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.501573 0.002320 5 C 1.213402 -0.004057 7 C 0.130274 0.016582 10 C 0.882472 -0.016672 12 C -0.394363 0.007010 16 O -0.526683 -0.000310 17 O -0.166095 0.000493 19 O -0.263790 0.299709 20 O -0.373644 0.694924 APT charges: 1 1 H 0.007198 2 C -0.014362 3 H 0.002920 4 H -0.014720 5 C 0.426460 6 H 0.000300 7 C -0.039323 8 H 0.014571 9 H -0.002264 10 C 0.402398 11 H 0.000091 12 C 0.005809 13 H 0.010623 14 H 0.003164 15 H -0.003205 16 O -0.321329 17 O -0.307473 18 H 0.250503 19 O -0.292863 20 O -0.128494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.018965 5 C 0.426760 7 C -0.027017 10 C 0.402488 12 C 0.016390 16 O -0.321329 17 O -0.056970 19 O -0.292863 20 O -0.128494 Electronic spatial extent (au): = 1421.8776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9718 Y= 1.8307 Z= 1.9460 Tot= 3.3206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7637 YY= -56.7899 ZZ= -55.7139 XY= -5.2663 XZ= -0.4872 YZ= -1.5393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3254 YY= -2.7007 ZZ= -1.6247 XY= -5.2663 XZ= -0.4872 YZ= -1.5393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.7268 YYY= 0.7196 ZZZ= -5.6805 XYY= 6.2528 XXY= 15.5244 XXZ= -9.9895 XZZ= -0.9340 YZZ= -0.6069 YYZ= 0.3894 XYZ= 0.4901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -974.4889 YYYY= -423.0133 ZZZZ= -272.3105 XXXY= 31.4667 XXXZ= -41.2609 YYYX= 8.2822 YYYZ= -0.9162 ZZZX= -10.7602 ZZZY= -3.0687 XXYY= -254.8525 XXZZ= -220.2044 YYZZ= -117.5085 XXYZ= -11.6348 YYXZ= -5.9808 ZZXY= 7.8743 N-N= 5.011853673650D+02 E-N=-2.169501856800D+03 KE= 4.950211213894D+02 Exact polarizability: 87.953 -0.493 85.051 0.229 2.681 75.319 Approx polarizability: 84.107 3.203 93.535 -1.904 4.888 84.465 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08334 -0.02974 -0.02780 2 C(13) 0.00146 1.63667 0.58400 0.54593 3 H(1) -0.00001 -0.02608 -0.00931 -0.00870 4 H(1) 0.00000 0.00108 0.00038 0.00036 5 C(13) 0.00141 1.58613 0.56597 0.52908 6 H(1) 0.00046 2.07283 0.73964 0.69142 7 C(13) 0.01112 12.50117 4.46073 4.16994 8 H(1) 0.00101 4.53534 1.61832 1.51283 9 H(1) 0.00002 0.06871 0.02452 0.02292 10 C(13) -0.01005 -11.30292 -4.03316 -3.77025 11 H(1) 0.00153 6.84629 2.44293 2.28368 12 C(13) 0.00257 2.88453 1.02927 0.96218 13 H(1) 0.00006 0.28882 0.10306 0.09634 14 H(1) -0.00013 -0.57704 -0.20590 -0.19248 15 H(1) -0.00008 -0.34739 -0.12396 -0.11588 16 O(17) 0.00052 -0.31820 -0.11354 -0.10614 17 O(17) -0.00016 0.09891 0.03529 0.03299 18 H(1) -0.00001 -0.03096 -0.01105 -0.01033 19 O(17) 0.04235 -25.67537 -9.16161 -8.56438 20 O(17) 0.03955 -23.97348 -8.55433 -7.99669 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001517 -0.001580 0.000063 2 Atom 0.003262 -0.002326 -0.000936 3 Atom 0.001468 -0.000787 -0.000681 4 Atom 0.002215 -0.001193 -0.001021 5 Atom 0.008129 -0.002925 -0.005204 6 Atom 0.015628 -0.007440 -0.008188 7 Atom 0.018341 -0.010035 -0.008306 8 Atom -0.000072 0.002640 -0.002569 9 Atom -0.001077 -0.003573 0.004650 10 Atom -0.000048 0.011543 -0.011495 11 Atom -0.004462 0.012134 -0.007672 12 Atom -0.007235 0.011925 -0.004690 13 Atom -0.002404 0.004712 -0.002308 14 Atom -0.003814 0.004145 -0.000331 15 Atom -0.002510 0.007447 -0.004937 16 Atom 0.003818 -0.001351 -0.002467 17 Atom 0.000753 0.001125 -0.001878 18 Atom 0.001267 -0.000379 -0.000888 19 Atom 0.332740 -0.489307 0.156568 20 Atom 0.658605 -0.945381 0.286776 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000058 0.002262 -0.000101 2 Atom -0.000030 0.002984 -0.000148 3 Atom 0.000823 0.001202 0.000447 4 Atom -0.000121 0.000832 0.000083 5 Atom 0.006348 0.003724 0.002423 6 Atom 0.001477 0.005296 0.001481 7 Atom 0.010569 0.014910 0.005517 8 Atom 0.003632 0.001831 0.002089 9 Atom 0.003409 0.006680 0.003692 10 Atom 0.008680 0.002072 0.002759 11 Atom 0.010327 -0.004274 -0.006722 12 Atom -0.001953 -0.000730 0.006689 13 Atom 0.000630 -0.000012 0.000981 14 Atom -0.001792 -0.001089 0.005453 15 Atom -0.005248 0.000112 0.000327 16 Atom 0.002545 -0.001391 -0.000565 17 Atom 0.002214 -0.000097 0.000716 18 Atom 0.001044 -0.000286 -0.000100 19 Atom -0.587735 1.102270 -0.594723 20 Atom -1.079431 1.951794 -1.010826 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 -0.871 -0.311 -0.290 -0.4110 0.6949 0.5901 1 H(1) Bbb -0.0015 -0.820 -0.293 -0.273 0.4227 0.7187 -0.5521 Bcc 0.0032 1.690 0.603 0.564 0.8077 -0.0225 0.5891 Baa -0.0025 -0.342 -0.122 -0.114 -0.4016 0.4688 0.7867 2 C(13) Bbb -0.0023 -0.304 -0.108 -0.101 0.2265 0.8832 -0.4106 Bcc 0.0048 0.646 0.230 0.215 0.8873 -0.0133 0.4609 Baa -0.0012 -0.665 -0.237 -0.222 -0.2885 -0.3502 0.8911 3 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 -0.3977 0.8905 0.2212 Bcc 0.0023 1.222 0.436 0.408 0.8710 0.2905 0.3962 Baa -0.0013 -0.704 -0.251 -0.235 -0.1930 -0.6630 0.7233 4 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 -0.1356 0.7481 0.6496 Bcc 0.0024 1.290 0.460 0.430 0.9718 -0.0273 0.2343 Baa -0.0068 -0.907 -0.323 -0.302 0.0535 -0.5956 0.8015 5 C(13) Bbb -0.0054 -0.722 -0.258 -0.241 -0.4750 0.6909 0.5451 Bcc 0.0121 1.628 0.581 0.543 0.8784 0.4098 0.2459 Baa -0.0099 -5.269 -1.880 -1.758 -0.1578 -0.4416 0.8832 6 H(1) Bbb -0.0070 -3.737 -1.334 -1.247 -0.1565 0.8943 0.4192 Bcc 0.0169 9.006 3.214 3.004 0.9750 0.0720 0.2103 Baa -0.0153 -2.050 -0.732 -0.684 -0.2718 -0.3816 0.8834 7 C(13) Bbb -0.0134 -1.798 -0.641 -0.600 -0.4104 0.8763 0.2523 Bcc 0.0287 3.848 1.373 1.283 0.8705 0.2939 0.3948 Baa -0.0035 -1.892 -0.675 -0.631 -0.4098 -0.0666 0.9098 8 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.7262 -0.6273 0.2812 Bcc 0.0060 3.226 1.151 1.076 0.5520 0.7759 0.3054 Baa -0.0062 -3.288 -1.173 -1.097 0.7396 -0.6279 -0.2425 9 H(1) Bbb -0.0046 -2.460 -0.878 -0.821 0.4101 0.7061 -0.5773 Bcc 0.0108 5.748 2.051 1.917 0.5337 0.3275 0.7797 Baa -0.0119 -1.603 -0.572 -0.535 -0.1199 -0.0720 0.9902 10 C(13) Bbb -0.0047 -0.624 -0.223 -0.208 0.8741 -0.4806 0.0709 Bcc 0.0166 2.227 0.795 0.743 0.4707 0.8740 0.1206 Baa -0.0107 -5.684 -2.028 -1.896 0.6296 -0.0568 0.7748 11 H(1) Bbb -0.0087 -4.666 -1.665 -1.556 0.6516 -0.5046 -0.5664 Bcc 0.0194 10.349 3.693 3.452 0.4232 0.8615 -0.2807 Baa -0.0074 -0.998 -0.356 -0.333 0.9905 0.0566 0.1255 12 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 -0.0991 -0.3400 0.9352 Bcc 0.0145 1.944 0.694 0.648 -0.0956 0.9387 0.3311 Baa -0.0025 -1.359 -0.485 -0.453 0.7304 -0.1533 0.6656 13 H(1) Bbb -0.0024 -1.255 -0.448 -0.419 -0.6777 -0.0416 0.7342 Bcc 0.0049 2.614 0.933 0.872 0.0849 0.9873 0.1343 Baa -0.0042 -2.250 -0.803 -0.751 0.9145 0.3395 -0.2200 14 H(1) Bbb -0.0040 -2.108 -0.752 -0.703 0.3660 -0.4628 0.8074 Bcc 0.0082 4.358 1.555 1.454 -0.1723 0.8189 0.5475 Baa -0.0051 -2.722 -0.971 -0.908 -0.5158 -0.2372 0.8233 15 H(1) Bbb -0.0046 -2.457 -0.877 -0.820 0.7605 0.3158 0.5674 Bcc 0.0097 5.179 1.848 1.727 -0.3945 0.9187 0.0175 Baa -0.0028 0.200 0.071 0.067 0.1830 0.0629 0.9811 16 O(17) Bbb -0.0024 0.173 0.062 0.058 -0.3770 0.9262 0.0109 Bcc 0.0052 -0.373 -0.133 -0.124 0.9080 0.3719 -0.1932 Baa -0.0022 0.162 0.058 0.054 0.3187 -0.3931 0.8625 17 O(17) Bbb -0.0010 0.070 0.025 0.023 0.6748 -0.5449 -0.4977 Bcc 0.0032 -0.232 -0.083 -0.077 0.6656 0.7407 0.0916 Baa -0.0009 -0.503 -0.179 -0.168 0.3122 -0.4280 0.8482 18 H(1) Bbb -0.0009 -0.461 -0.165 -0.154 -0.3192 0.7936 0.5180 Bcc 0.0018 0.964 0.344 0.322 0.8948 0.4325 -0.1112 Baa -0.8799 63.672 22.720 21.239 -0.4809 0.4353 0.7611 19 O(17) Bbb -0.7932 57.396 20.480 19.145 0.5515 0.8250 -0.1234 Bcc 1.6731 -121.068 -43.200 -40.384 0.6817 -0.3604 0.6368 Baa -1.5159 109.688 39.139 36.588 -0.1859 0.7574 0.6260 20 O(17) Bbb -1.4732 106.598 38.037 35.557 0.6981 0.5501 -0.4583 Bcc 2.9891 -216.286 -77.176 -72.145 0.6914 -0.3518 0.6310 --------------------------------------------------------------------------------- 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 --- -7.1987 -6.1132 -0.0015 -0.0012 -0.0003 0.9905 Low frequencies --- 40.3047 61.2803 85.3329 Diagonal vibrational polarizability: 20.2662010 14.4368703 72.4896710 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 -- 40.3002 61.2645 85.3179 Red. masses -- 5.5968 4.8906 6.6813 Frc consts -- 0.0054 0.0108 0.0287 IR Inten -- 1.3810 0.7068 3.5492 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.28 0.21 -0.17 -0.08 -0.07 0.19 0.09 0.07 2 6 0.03 0.14 0.11 -0.09 -0.04 -0.01 0.14 0.08 0.04 3 1 0.06 0.18 -0.07 -0.06 -0.08 0.07 0.09 0.12 0.00 4 1 -0.01 0.05 0.16 -0.10 -0.05 -0.01 0.16 0.11 0.04 5 6 -0.02 0.01 0.13 -0.03 0.09 -0.06 0.10 -0.01 0.06 6 1 -0.03 -0.04 0.28 -0.10 0.13 -0.09 0.16 -0.05 0.07 7 6 0.02 0.09 0.06 0.02 0.17 -0.09 0.05 -0.08 0.06 8 1 0.04 0.10 -0.03 0.02 0.20 -0.30 0.01 -0.07 0.11 9 1 0.02 0.18 0.10 0.12 0.33 0.00 0.03 -0.12 0.04 10 6 0.01 0.05 0.07 -0.07 -0.02 0.01 0.09 -0.11 0.01 11 1 0.01 0.16 0.08 -0.18 -0.07 -0.02 0.12 -0.26 0.00 12 6 -0.09 -0.07 0.17 -0.16 -0.09 0.02 0.14 0.00 -0.17 13 1 -0.16 -0.01 0.29 -0.27 -0.04 -0.07 0.20 -0.05 -0.29 14 1 -0.11 -0.21 0.15 -0.07 -0.07 0.04 0.10 0.17 -0.16 15 1 -0.07 -0.07 0.14 -0.21 -0.22 0.08 0.16 -0.03 -0.21 16 8 -0.07 -0.18 0.03 0.06 0.07 -0.03 0.05 0.01 0.05 17 8 -0.07 -0.15 -0.18 0.30 -0.05 0.04 -0.14 0.10 0.02 18 1 -0.07 -0.17 -0.21 0.27 -0.22 0.08 -0.11 0.24 0.00 19 8 0.13 -0.03 -0.04 0.10 -0.11 0.18 0.05 -0.08 0.14 20 8 0.06 0.17 -0.28 -0.16 0.02 -0.06 -0.43 0.06 -0.20 4 5 6 A A A Frequencies -- 144.8009 166.2211 217.9474 Red. masses -- 3.7840 3.5404 1.0958 Frc consts -- 0.0467 0.0576 0.0307 IR Inten -- 1.0886 4.8322 0.0876 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.14 0.01 -0.29 0.07 0.13 -0.03 0.13 0.07 2 6 0.06 0.24 0.05 -0.11 -0.05 0.12 0.01 -0.01 0.00 3 1 -0.18 0.33 0.09 -0.07 -0.06 0.10 0.12 -0.02 -0.12 4 1 0.23 0.43 0.09 -0.10 -0.17 0.30 -0.07 -0.15 0.05 5 6 0.07 0.00 -0.02 0.04 -0.03 -0.06 0.01 0.01 0.00 6 1 0.21 -0.07 0.01 0.04 -0.02 -0.09 0.01 0.01 -0.01 7 6 -0.05 -0.13 -0.04 0.04 0.04 -0.16 0.01 0.01 0.00 8 1 -0.10 -0.12 0.07 0.06 0.04 -0.26 0.01 0.01 -0.01 9 1 -0.05 -0.22 -0.08 0.08 0.13 -0.11 0.02 0.01 0.00 10 6 -0.06 -0.04 -0.02 -0.03 0.02 -0.06 0.01 0.01 -0.01 11 1 -0.09 0.05 -0.02 -0.15 0.06 -0.09 0.02 0.01 0.00 12 6 0.03 -0.02 0.15 0.02 -0.02 0.14 -0.03 -0.03 0.00 13 1 0.08 -0.04 0.20 -0.04 0.01 0.05 0.11 -0.04 0.53 14 1 0.11 -0.10 0.16 0.25 -0.05 0.19 -0.46 -0.37 -0.16 15 1 -0.02 0.09 0.22 -0.11 -0.04 0.33 0.20 0.28 -0.35 16 8 0.06 0.00 -0.02 0.24 -0.09 -0.01 0.03 0.00 0.00 17 8 0.17 -0.06 -0.02 -0.15 0.09 -0.06 0.01 0.02 -0.01 18 1 0.16 -0.15 0.02 -0.05 0.32 0.26 0.01 0.04 -0.03 19 8 -0.19 0.04 -0.10 -0.01 0.02 0.00 -0.01 0.02 0.00 20 8 -0.11 -0.04 0.01 -0.04 -0.01 0.02 -0.03 -0.01 0.03 7 8 9 A A A Frequencies -- 223.9206 255.0717 293.8317 Red. masses -- 1.0797 1.1007 3.7269 Frc consts -- 0.0319 0.0422 0.1896 IR Inten -- 9.8052 107.4023 1.7119 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.46 0.23 -0.04 -0.14 -0.06 -0.26 -0.21 0.01 2 6 0.02 0.00 -0.02 -0.02 0.00 0.03 -0.07 -0.13 0.12 3 1 0.35 0.00 -0.43 -0.13 0.00 0.15 0.00 -0.23 0.31 4 1 -0.21 -0.43 0.14 0.06 0.12 0.01 -0.08 -0.17 0.16 5 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.04 0.08 0.04 6 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.04 0.12 -0.07 7 6 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.04 -0.07 0.15 8 1 -0.03 -0.01 0.03 0.02 0.01 -0.06 -0.13 -0.06 0.38 9 1 -0.03 -0.03 -0.01 0.02 0.04 -0.02 -0.06 -0.30 0.05 10 6 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 0.08 11 1 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.09 -0.03 0.10 12 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 13 1 -0.05 0.00 -0.15 0.02 0.00 0.05 -0.03 -0.01 -0.13 14 1 0.14 0.09 0.06 0.00 -0.04 0.00 -0.02 0.11 -0.01 15 1 -0.08 -0.10 0.12 0.01 0.03 0.01 -0.01 -0.09 -0.04 16 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.04 0.08 0.03 17 8 0.03 0.01 0.03 0.00 0.00 0.06 0.10 0.10 -0.29 18 1 -0.01 0.03 -0.27 -0.13 0.16 -0.93 0.07 0.03 -0.36 19 8 -0.03 0.00 -0.02 0.01 0.00 0.00 -0.05 -0.01 -0.02 20 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 296.9883 335.6130 379.3399 Red. masses -- 2.7902 3.7176 2.7234 Frc consts -- 0.1450 0.2467 0.2309 IR Inten -- 1.0666 4.4815 2.0065 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.25 -0.10 0.06 -0.18 -0.03 -0.21 0.12 0.04 2 6 0.17 -0.08 -0.06 0.04 -0.07 0.03 -0.08 0.04 0.04 3 1 0.20 -0.12 0.03 0.13 -0.15 0.14 -0.16 0.09 0.03 4 1 0.13 0.04 -0.29 -0.04 -0.07 -0.11 0.01 0.02 0.23 5 6 0.07 0.00 0.06 -0.01 0.08 0.12 0.00 -0.04 -0.06 6 1 0.03 0.01 0.09 -0.09 0.11 0.15 0.02 -0.04 -0.07 7 6 0.03 0.05 0.03 0.04 0.17 -0.01 0.04 -0.07 0.03 8 1 0.01 0.06 -0.01 0.02 0.22 -0.28 0.09 -0.14 0.32 9 1 0.04 0.08 0.04 0.01 0.43 0.08 -0.11 -0.30 -0.11 10 6 0.00 0.05 0.01 0.09 -0.02 -0.11 0.16 0.09 -0.07 11 1 0.03 0.09 0.02 0.11 0.04 -0.10 0.20 0.13 -0.06 12 6 -0.19 -0.07 -0.04 0.14 -0.07 0.09 -0.05 -0.13 -0.01 13 1 -0.46 0.06 -0.18 0.13 -0.06 0.16 -0.36 0.04 0.00 14 1 -0.13 -0.03 -0.02 0.31 -0.22 0.12 0.05 -0.27 0.00 15 1 -0.23 -0.39 0.00 0.04 0.02 0.25 -0.10 -0.41 0.06 16 8 0.10 -0.07 0.05 -0.14 0.07 0.07 -0.07 0.03 -0.06 17 8 -0.02 0.00 0.01 0.00 0.02 -0.04 0.00 -0.02 0.02 18 1 -0.01 0.10 -0.10 -0.01 -0.12 0.10 -0.01 -0.07 0.07 19 8 -0.09 0.10 -0.07 -0.01 0.02 -0.15 0.13 0.13 -0.01 20 8 -0.05 0.02 0.04 -0.11 -0.18 0.00 -0.08 -0.01 0.07 13 14 15 A A A Frequencies -- 449.7527 504.5335 547.7288 Red. masses -- 2.3590 4.1717 3.9977 Frc consts -- 0.2811 0.6257 0.7066 IR Inten -- 10.8034 6.8342 5.1476 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.09 0.06 -0.10 0.11 -0.10 -0.12 -0.01 0.05 2 6 -0.01 0.00 0.08 -0.16 0.09 -0.14 0.11 -0.04 0.12 3 1 -0.08 0.03 0.09 -0.24 0.14 -0.18 0.11 -0.08 0.22 4 1 0.08 -0.06 0.30 -0.12 0.15 -0.13 0.16 -0.12 0.30 5 6 0.06 -0.07 -0.04 -0.11 0.07 -0.07 0.13 -0.03 -0.04 6 1 0.08 -0.07 -0.05 -0.27 0.14 -0.05 0.18 -0.07 0.01 7 6 0.14 0.00 -0.01 0.07 0.10 0.20 0.07 -0.01 -0.02 8 1 0.21 0.04 -0.46 0.07 0.11 0.16 0.13 -0.05 0.07 9 1 0.38 0.35 0.19 0.28 0.02 0.22 0.08 -0.08 -0.04 10 6 0.04 -0.08 0.13 0.10 0.01 0.21 -0.05 0.15 0.06 11 1 0.07 -0.08 0.13 0.29 0.11 0.26 -0.10 0.30 0.06 12 6 0.00 -0.07 -0.04 0.02 0.03 0.01 -0.16 0.25 0.05 13 1 -0.05 -0.05 -0.12 0.02 0.01 -0.11 -0.10 0.21 -0.04 14 1 -0.12 0.05 -0.06 -0.09 0.22 0.00 -0.25 0.41 0.04 15 1 0.07 -0.20 -0.15 0.09 -0.08 -0.10 -0.10 0.25 -0.04 16 8 -0.09 0.06 -0.07 0.15 -0.09 -0.04 -0.07 0.03 -0.09 17 8 -0.01 0.01 0.02 -0.02 -0.02 0.04 -0.02 -0.03 0.03 18 1 -0.01 -0.06 0.07 0.00 0.13 -0.03 -0.02 -0.06 0.07 19 8 -0.13 0.03 -0.03 -0.01 -0.03 -0.12 0.08 -0.08 -0.06 20 8 0.03 0.07 -0.01 -0.05 -0.15 -0.03 -0.06 -0.19 -0.04 16 17 18 A A A Frequencies -- 600.4381 824.0700 835.6624 Red. masses -- 2.6629 3.0045 3.0048 Frc consts -- 0.5656 1.2021 1.2363 IR Inten -- 0.1136 1.8321 6.2408 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.08 -0.15 0.04 0.05 0.04 0.25 0.06 0.24 2 6 0.04 0.00 0.04 -0.04 -0.01 -0.03 0.09 -0.08 0.08 3 1 0.25 -0.20 0.33 -0.16 0.09 -0.13 -0.18 0.12 -0.11 4 1 -0.06 -0.17 0.09 0.04 0.07 0.01 0.30 0.08 0.24 5 6 0.10 0.23 -0.05 0.01 -0.02 0.00 -0.07 -0.13 0.01 6 1 0.01 0.19 0.18 -0.15 0.06 -0.02 -0.23 -0.04 -0.03 7 6 0.00 0.09 0.02 0.18 0.06 -0.04 -0.08 0.11 0.18 8 1 -0.28 0.14 0.41 0.26 -0.04 0.42 -0.01 0.09 0.11 9 1 -0.02 -0.32 -0.14 -0.02 -0.28 -0.23 -0.21 0.21 0.18 10 6 -0.01 -0.05 -0.01 0.10 0.13 -0.07 -0.01 0.03 -0.07 11 1 -0.04 -0.11 -0.02 -0.10 -0.19 -0.13 0.16 -0.18 -0.04 12 6 0.04 -0.06 -0.01 0.02 0.06 -0.02 0.01 0.00 -0.04 13 1 0.08 -0.07 0.02 -0.32 0.27 0.19 -0.02 0.04 0.15 14 1 0.07 -0.09 -0.01 0.08 -0.27 -0.04 0.25 -0.27 0.00 15 1 0.02 0.00 0.02 -0.04 -0.14 0.06 -0.15 0.13 0.20 16 8 -0.01 -0.05 -0.14 -0.03 0.01 0.09 0.03 -0.01 -0.22 17 8 -0.06 -0.10 0.09 0.00 0.00 -0.01 0.03 0.06 0.02 18 1 -0.04 -0.01 0.08 -0.01 -0.05 0.00 0.04 0.11 0.01 19 8 -0.06 -0.01 0.02 -0.18 -0.16 0.07 -0.04 -0.04 0.02 20 8 0.02 0.04 0.00 0.04 0.00 -0.04 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 898.1402 912.2609 957.4378 Red. masses -- 1.5364 2.0850 2.6036 Frc consts -- 0.7302 1.0223 1.4062 IR Inten -- 4.1715 4.5930 15.1124 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.01 0.23 -0.17 0.15 -0.02 0.04 0.10 0.10 2 6 0.02 -0.05 0.07 0.01 -0.04 -0.07 0.08 -0.06 0.01 3 1 -0.09 0.09 -0.16 -0.32 0.13 -0.11 -0.17 0.09 -0.08 4 1 0.08 0.11 -0.03 0.30 0.04 0.31 0.31 0.04 0.26 5 6 -0.06 -0.02 0.01 0.07 -0.02 -0.07 0.01 0.01 -0.09 6 1 -0.26 0.07 0.01 -0.09 0.10 -0.21 -0.02 0.11 -0.37 7 6 0.07 0.08 -0.09 0.09 0.06 0.09 -0.16 0.05 -0.02 8 1 -0.01 0.04 0.32 0.04 0.07 0.17 -0.23 0.09 -0.09 9 1 -0.03 -0.30 -0.26 0.11 -0.08 0.04 -0.27 0.17 -0.01 10 6 -0.04 -0.01 0.05 -0.09 -0.08 -0.06 0.04 0.08 0.06 11 1 -0.25 0.18 0.01 -0.03 -0.12 -0.05 -0.02 0.19 0.05 12 6 0.01 -0.08 0.03 -0.09 -0.02 -0.03 0.10 -0.03 0.03 13 1 0.23 -0.23 -0.21 0.26 -0.20 0.01 -0.12 0.07 -0.07 14 1 -0.16 0.27 0.02 0.18 0.00 0.04 -0.15 0.03 -0.03 15 1 0.15 -0.02 -0.18 -0.22 0.41 0.19 0.24 -0.35 -0.20 16 8 -0.02 -0.01 -0.02 0.00 0.04 0.12 0.06 0.13 0.06 17 8 0.02 0.04 0.00 -0.03 -0.06 -0.02 -0.07 -0.16 -0.03 18 1 0.01 -0.01 0.01 -0.03 -0.05 -0.01 -0.04 0.01 -0.04 19 8 0.01 0.03 -0.02 0.04 0.05 -0.02 -0.02 -0.03 0.01 20 8 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 984.8660 1027.5409 1077.5172 Red. masses -- 2.2145 1.8587 2.5719 Frc consts -- 1.2655 1.1563 1.7593 IR Inten -- 1.0840 5.9523 14.0123 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.12 0.27 -0.13 -0.08 -0.14 -0.17 0.07 -0.08 2 6 -0.04 0.00 0.13 -0.03 0.06 -0.02 -0.07 -0.02 -0.09 3 1 0.18 -0.01 -0.13 0.17 -0.09 0.13 -0.27 0.08 -0.12 4 1 -0.24 0.12 -0.37 -0.21 -0.08 -0.14 0.01 0.02 0.01 5 6 -0.07 0.05 0.02 0.01 -0.08 0.06 0.08 -0.07 0.20 6 1 -0.04 0.09 -0.13 0.27 -0.18 0.06 -0.01 -0.05 0.29 7 6 0.06 -0.06 -0.01 0.03 0.02 0.06 0.05 0.02 0.01 8 1 0.08 -0.06 -0.05 0.40 -0.14 0.12 -0.19 0.11 0.12 9 1 0.30 -0.12 0.03 -0.22 0.14 0.04 -0.35 0.08 -0.08 10 6 0.00 -0.06 -0.01 -0.03 0.13 -0.03 0.03 -0.16 -0.07 11 1 0.13 -0.18 0.01 -0.18 0.25 -0.06 -0.21 -0.18 -0.13 12 6 -0.04 0.05 -0.03 -0.01 -0.12 -0.01 -0.01 0.08 0.10 13 1 -0.05 0.07 0.12 0.34 -0.31 -0.17 -0.23 0.18 -0.05 14 1 0.11 -0.12 0.00 0.07 0.13 0.03 -0.36 0.23 0.02 15 1 -0.16 0.14 0.15 0.03 0.16 -0.06 0.13 -0.18 -0.13 16 8 0.06 0.14 -0.05 0.05 0.08 -0.03 0.04 0.09 -0.08 17 8 -0.06 -0.14 -0.01 -0.02 -0.06 -0.01 -0.02 -0.05 -0.01 18 1 -0.02 0.05 -0.03 0.00 0.07 -0.02 0.02 0.12 0.00 19 8 0.01 0.02 -0.01 -0.03 -0.04 0.01 0.01 0.03 -0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1145.9590 1152.0324 1163.5097 Red. masses -- 2.2203 2.0496 2.3087 Frc consts -- 1.7179 1.6027 1.8414 IR Inten -- 14.2199 26.4984 5.6196 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.05 0.25 0.08 -0.07 0.01 -0.05 0.03 -0.02 2 6 -0.12 -0.09 0.01 -0.06 0.01 0.01 0.06 0.01 0.00 3 1 -0.30 0.16 -0.45 0.02 0.01 -0.12 0.04 -0.03 0.13 4 1 -0.02 0.23 -0.22 -0.16 0.03 -0.20 0.09 -0.04 0.13 5 6 0.20 0.11 0.02 0.11 -0.11 -0.02 -0.09 0.05 -0.01 6 1 0.20 0.14 -0.06 0.36 -0.22 -0.01 -0.25 0.14 -0.06 7 6 -0.01 -0.07 0.05 -0.08 0.12 -0.10 -0.01 -0.06 -0.03 8 1 -0.19 0.05 -0.18 -0.24 0.14 0.18 0.00 -0.04 -0.15 9 1 0.06 0.17 0.16 -0.30 -0.04 -0.22 -0.17 0.08 -0.03 10 6 0.02 0.09 -0.07 0.10 -0.03 0.14 0.23 -0.02 -0.09 11 1 0.01 0.26 -0.06 0.36 -0.21 0.19 0.37 -0.10 -0.06 12 6 -0.01 -0.04 0.01 -0.06 0.00 -0.04 -0.14 -0.02 0.09 13 1 0.11 -0.11 -0.09 0.12 -0.07 0.11 0.21 -0.21 -0.15 14 1 -0.01 0.11 0.03 0.17 -0.02 0.03 -0.15 0.49 0.14 15 1 0.04 0.08 -0.06 -0.17 0.23 0.15 -0.04 0.38 -0.05 16 8 -0.04 -0.06 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.00 17 8 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.04 -0.01 -0.04 0.01 0.00 0.01 -0.01 19 8 -0.02 -0.04 0.02 -0.01 0.00 -0.01 -0.05 -0.06 0.01 20 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.05 0.02 28 29 30 A A A Frequencies -- 1183.3021 1266.0522 1287.0651 Red. masses -- 1.9802 1.7468 4.3099 Frc consts -- 1.6336 1.6496 4.2064 IR Inten -- 12.0033 0.3457 10.5140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.13 -0.05 0.00 -0.10 -0.07 -0.01 0.10 0.06 2 6 0.02 -0.04 -0.08 -0.01 0.04 0.01 0.01 -0.04 -0.02 3 1 -0.28 0.07 -0.01 0.10 -0.03 0.05 -0.10 0.02 -0.03 4 1 0.19 -0.03 0.21 -0.11 -0.07 -0.03 0.11 0.06 0.05 5 6 -0.02 0.03 0.17 0.01 -0.12 -0.03 -0.02 0.09 0.04 6 1 -0.27 0.07 0.41 -0.09 -0.14 0.16 0.18 0.06 -0.12 7 6 -0.01 -0.08 -0.11 0.00 0.05 0.03 0.00 0.00 -0.03 8 1 -0.20 0.01 -0.12 -0.50 0.26 0.00 0.54 -0.25 0.10 9 1 0.25 -0.14 -0.06 0.55 -0.25 0.08 -0.33 0.15 -0.06 10 6 0.00 0.09 0.09 -0.03 0.02 -0.09 -0.03 -0.03 0.09 11 1 0.20 0.22 0.16 0.26 0.23 0.00 -0.26 -0.25 0.02 12 6 -0.02 -0.03 -0.08 0.02 0.00 0.03 0.02 0.03 -0.03 13 1 0.13 -0.08 0.09 -0.07 0.03 -0.09 -0.06 0.09 0.12 14 1 0.27 -0.18 -0.02 -0.09 0.05 0.00 0.03 -0.10 -0.04 15 1 -0.13 0.13 0.11 0.09 -0.02 -0.07 -0.06 -0.07 0.08 16 8 0.03 0.05 -0.04 0.01 0.03 0.02 0.00 -0.02 -0.02 17 8 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.02 0.11 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.01 19 8 0.00 -0.02 0.01 0.02 -0.10 -0.05 0.10 -0.21 -0.24 20 8 0.00 0.00 0.00 -0.03 0.08 0.07 -0.09 0.20 0.20 31 32 33 A A A Frequencies -- 1304.9198 1358.3073 1364.6065 Red. masses -- 1.2746 1.3426 1.2244 Frc consts -- 1.2788 1.4594 1.3434 IR Inten -- 1.6953 4.0462 3.9485 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.09 0.07 0.09 0.06 0.09 -0.12 -0.01 -0.07 2 6 0.00 -0.05 -0.03 0.00 -0.03 -0.02 0.02 0.02 0.01 3 1 -0.13 0.02 -0.04 -0.02 -0.04 0.03 -0.02 0.04 0.00 4 1 0.14 0.04 0.09 0.12 0.03 0.11 -0.09 -0.03 -0.10 5 6 -0.04 0.05 0.03 -0.08 0.04 -0.03 0.03 -0.01 0.06 6 1 0.47 -0.21 0.13 0.45 -0.26 0.17 -0.10 0.21 -0.49 7 6 -0.07 0.06 -0.02 0.02 0.02 0.02 0.01 0.02 -0.03 8 1 0.38 -0.14 0.07 -0.04 0.05 -0.01 0.21 -0.07 0.06 9 1 0.35 -0.20 -0.01 -0.02 -0.05 -0.02 -0.13 -0.01 -0.08 10 6 -0.04 0.01 -0.05 0.07 -0.10 -0.01 -0.06 -0.07 -0.03 11 1 0.41 -0.26 0.04 -0.21 0.69 -0.01 0.51 0.49 0.16 12 6 0.01 0.00 0.06 0.00 0.01 -0.05 0.02 0.01 0.00 13 1 0.00 -0.02 -0.12 -0.11 0.10 0.14 -0.06 0.05 -0.01 14 1 -0.11 0.06 0.03 0.00 0.04 -0.04 -0.08 -0.04 -0.04 15 1 0.10 -0.08 -0.10 -0.13 0.12 0.15 -0.03 -0.03 0.06 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.02 0.00 -0.01 -0.03 -0.01 0.05 0.17 0.03 19 8 -0.01 0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.02 20 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1385.8068 1399.3618 1415.0050 Red. masses -- 1.1690 1.1985 1.3030 Frc consts -- 1.3227 1.3827 1.5372 IR Inten -- 23.9090 49.3195 17.8160 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.01 0.04 -0.14 0.03 -0.05 0.54 0.02 0.17 2 6 -0.03 -0.01 0.00 0.04 0.00 0.00 -0.10 0.04 -0.10 3 1 0.07 -0.04 -0.02 -0.14 0.08 0.01 0.28 -0.29 0.35 4 1 0.05 0.06 0.04 -0.08 -0.07 -0.08 0.19 -0.04 0.47 5 6 0.04 0.01 -0.05 -0.03 0.00 0.09 0.03 -0.01 0.06 6 1 -0.25 0.00 0.43 0.21 0.06 -0.48 0.01 0.09 -0.26 7 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.20 -0.09 0.00 -0.13 0.05 0.06 -0.05 0.02 0.02 9 1 -0.27 0.11 -0.04 0.18 -0.02 0.03 0.04 -0.01 0.00 10 6 -0.05 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 11 1 0.32 0.13 0.10 -0.14 -0.04 -0.04 0.00 0.00 0.00 12 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 13 1 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.10 -0.05 -0.04 14 1 -0.06 -0.03 -0.02 0.03 0.01 0.01 0.05 -0.10 0.01 15 1 0.00 -0.05 0.02 0.00 0.03 -0.01 0.02 -0.08 -0.05 16 8 0.04 0.03 0.00 0.04 -0.01 -0.03 0.00 -0.01 -0.01 17 8 -0.03 0.03 0.01 -0.03 0.03 0.01 0.00 0.00 0.00 18 1 -0.18 -0.63 -0.08 -0.21 -0.71 -0.08 -0.01 -0.03 -0.01 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.9405 1424.7281 1467.5339 Red. masses -- 1.4873 1.4585 1.0875 Frc consts -- 1.7717 1.7443 1.3799 IR Inten -- 3.4762 20.7733 5.7392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.07 0.04 -0.09 -0.05 -0.06 -0.01 -0.06 -0.04 2 6 0.02 -0.02 0.01 0.01 0.00 0.02 0.00 0.00 0.01 3 1 -0.06 0.01 0.03 -0.02 0.05 -0.09 0.06 0.00 -0.07 4 1 0.02 0.02 -0.04 -0.04 0.00 -0.07 0.04 0.02 0.05 5 6 -0.09 0.03 -0.02 0.04 -0.01 -0.01 -0.01 0.00 -0.01 6 1 0.33 -0.16 -0.03 -0.14 0.04 0.07 -0.02 -0.01 0.04 7 6 0.14 -0.05 0.00 -0.08 0.03 0.00 -0.02 -0.03 -0.07 8 1 -0.41 0.18 0.04 0.23 -0.09 -0.01 -0.07 -0.12 0.68 9 1 -0.35 0.20 -0.04 0.19 -0.10 0.03 0.26 0.58 0.26 10 6 -0.06 0.03 -0.01 0.08 -0.06 -0.01 0.01 -0.01 -0.01 11 1 0.27 -0.06 0.07 -0.21 0.23 -0.06 0.00 0.05 0.00 12 6 -0.03 0.06 0.03 -0.08 0.12 0.02 0.01 0.00 0.00 13 1 0.28 -0.15 -0.22 0.46 -0.20 -0.13 0.00 0.00 -0.06 14 1 0.08 -0.35 0.01 0.21 -0.42 0.03 -0.09 -0.03 -0.03 15 1 0.08 -0.24 -0.14 0.05 -0.41 -0.19 -0.04 0.04 0.07 16 8 0.00 -0.01 0.00 0.00 0.01 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 0.02 0.06 0.00 -0.01 -0.03 0.00 0.01 0.04 0.01 19 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.9950 1496.0604 1505.4126 Red. masses -- 1.0501 1.0446 1.0495 Frc consts -- 1.3828 1.3775 1.4014 IR Inten -- 4.5873 8.8240 7.8302 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.22 -0.11 -0.20 0.55 0.26 -0.10 -0.07 -0.07 2 6 0.00 0.02 0.01 0.00 -0.04 -0.02 -0.01 0.00 0.01 3 1 -0.02 0.08 -0.15 0.11 -0.20 0.35 0.19 -0.03 -0.16 4 1 -0.02 -0.12 0.15 0.07 0.35 -0.37 0.13 0.15 0.05 5 6 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.01 6 1 0.05 -0.01 0.00 -0.07 0.01 -0.02 0.01 0.00 -0.02 7 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 8 1 -0.04 0.01 0.04 -0.03 0.00 0.08 0.02 -0.01 0.05 9 1 -0.01 0.05 0.01 0.06 0.05 0.04 -0.02 0.04 0.00 10 6 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.03 0.01 11 1 0.10 -0.02 0.00 0.02 0.00 -0.01 0.02 0.07 0.03 12 6 -0.02 0.00 -0.04 -0.01 0.00 -0.01 -0.04 -0.02 0.02 13 1 0.21 -0.05 0.61 0.07 -0.01 0.24 -0.30 0.14 0.02 14 1 0.16 0.45 0.08 0.08 0.18 0.03 0.56 0.02 0.17 15 1 -0.01 -0.44 -0.04 0.00 -0.16 -0.03 0.32 0.23 -0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1509.9900 3055.7650 3058.5350 Red. masses -- 1.0559 1.0362 1.0371 Frc consts -- 1.4185 5.7008 5.7162 IR Inten -- 0.3804 13.0817 10.5359 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.13 -0.16 -0.19 -0.27 0.43 0.01 0.02 -0.03 2 6 -0.04 -0.01 0.03 -0.04 0.01 -0.03 0.00 0.00 0.00 3 1 0.50 -0.10 -0.39 0.22 0.51 0.17 -0.02 -0.04 -0.01 4 1 0.35 0.43 0.09 0.40 -0.31 -0.26 -0.03 0.02 0.02 5 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.01 -0.09 0.00 0.01 0.00 0.01 0.02 0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 8 1 -0.05 0.04 -0.09 -0.04 -0.10 -0.01 -0.05 -0.13 -0.02 9 1 0.01 -0.10 -0.04 0.05 0.06 -0.15 0.04 0.06 -0.14 10 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.04 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 0.11 -0.05 -0.03 0.01 0.01 0.00 0.25 0.45 -0.06 14 1 -0.21 -0.02 -0.06 0.00 0.00 0.02 -0.16 -0.08 0.63 15 1 -0.12 -0.07 0.18 -0.01 0.00 -0.01 -0.41 0.00 -0.29 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.2071 3085.0839 3110.2004 Red. masses -- 1.0596 1.0862 1.0936 Frc consts -- 5.8620 6.0912 6.2327 IR Inten -- 16.8763 0.9922 1.5011 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 0.07 -0.03 -0.03 0.05 -0.02 -0.03 0.06 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 3 1 0.05 0.11 0.04 -0.05 -0.11 -0.04 -0.03 -0.08 -0.03 4 1 0.09 -0.07 -0.05 0.06 -0.04 -0.04 0.02 -0.01 -0.01 5 6 0.00 0.01 0.00 -0.03 -0.07 -0.02 -0.01 -0.02 -0.01 6 1 -0.03 -0.08 -0.02 0.37 0.83 0.25 0.08 0.19 0.06 7 6 0.00 -0.02 -0.06 0.01 0.02 -0.01 -0.03 -0.06 0.02 8 1 0.22 0.52 0.07 -0.06 -0.13 -0.02 0.23 0.56 0.09 9 1 -0.20 -0.27 0.68 -0.05 -0.08 0.19 0.10 0.12 -0.33 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.05 11 1 0.02 0.01 -0.07 0.02 0.01 -0.08 -0.15 -0.05 0.61 12 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 13 1 0.05 0.09 -0.01 0.00 0.00 0.00 0.03 0.06 0.00 14 1 -0.04 -0.02 0.15 0.00 0.00 0.00 0.03 0.01 -0.10 15 1 -0.10 0.00 -0.07 0.01 0.00 0.00 -0.11 0.00 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3117.3073 3135.4151 3137.1794 Red. masses -- 1.0958 1.1015 1.1030 Frc consts -- 6.2742 6.3802 6.3961 IR Inten -- 1.8160 14.9218 18.6883 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 -0.07 -0.27 -0.40 0.65 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 0.06 0.04 -0.06 0.02 -0.08 -0.04 3 1 0.03 0.07 0.03 -0.14 -0.33 -0.13 0.27 0.59 0.20 4 1 0.01 -0.01 0.00 -0.27 0.22 0.16 -0.51 0.38 0.31 5 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 6 1 -0.04 -0.08 -0.03 -0.04 -0.09 -0.03 0.07 0.14 0.05 7 6 0.02 0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.18 -0.44 -0.07 -0.02 -0.06 -0.01 0.02 0.05 0.01 9 1 -0.10 -0.14 0.36 -0.02 -0.02 0.07 0.00 0.01 -0.02 10 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.15 -0.06 0.64 0.01 0.00 -0.02 0.00 0.00 0.01 12 6 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.11 0.19 -0.02 0.04 0.08 -0.01 -0.01 -0.02 0.00 14 1 0.07 0.03 -0.26 0.03 0.01 -0.10 0.00 0.00 0.01 15 1 -0.12 0.00 -0.08 -0.03 0.00 -0.02 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3139.6878 3147.6585 3841.4953 Red. masses -- 1.0998 1.1030 1.0685 Frc consts -- 6.3873 6.4387 9.2899 IR Inten -- 22.4950 15.1139 41.5561 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.05 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 4 1 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.10 -0.02 0.02 0.05 0.01 0.00 0.00 0.00 9 1 -0.02 -0.04 0.09 0.01 0.01 -0.02 0.00 0.00 0.00 10 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 -0.03 0.38 -0.01 0.00 0.05 0.00 0.00 0.00 12 6 0.01 0.04 -0.07 -0.07 -0.04 -0.04 0.00 0.00 0.00 13 1 -0.25 -0.45 0.04 0.29 0.55 -0.07 0.00 0.00 0.00 14 1 -0.17 -0.07 0.63 -0.04 -0.02 0.09 0.00 0.00 0.00 15 1 0.27 0.00 0.17 0.64 -0.02 0.43 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 -0.06 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 -0.21 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 803.281191791.686662008.18567 X 0.99810 -0.05981 0.01450 Y 0.06015 0.99790 -0.02400 Z -0.01303 0.02483 0.99961 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10783 0.04834 0.04313 Rotational constants (GHZ): 2.24671 1.00729 0.89869 Zero-point vibrational energy 435199.6 (Joules/Mol) 104.01520 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.98 88.15 122.75 208.34 239.15 (Kelvin) 313.58 322.17 366.99 422.76 427.30 482.87 545.78 647.09 725.91 788.06 863.90 1185.65 1202.33 1292.22 1312.54 1377.54 1417.00 1478.40 1550.30 1648.78 1657.52 1674.03 1702.51 1821.56 1851.80 1877.49 1954.30 1963.36 1993.86 2013.37 2035.87 2045.85 2049.86 2111.45 2150.96 2152.49 2165.95 2172.54 4396.56 4400.54 4408.71 4438.74 4474.88 4485.10 4511.16 4513.70 4517.30 4528.77 5527.05 Zero-point correction= 0.165759 (Hartree/Particle) Thermal correction to Energy= 0.176803 Thermal correction to Enthalpy= 0.177747 Thermal correction to Gibbs Free Energy= 0.127973 Sum of electronic and zero-point Energies= -497.700062 Sum of electronic and thermal Energies= -497.689018 Sum of electronic and thermal Enthalpies= -497.688074 Sum of electronic and thermal Free Energies= -497.737847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.945 38.490 104.757 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.448 Vibrational 109.168 32.528 33.318 Vibration 1 0.594 1.981 5.244 Vibration 2 0.597 1.973 4.416 Vibration 3 0.601 1.959 3.765 Vibration 4 0.616 1.908 2.739 Vibration 5 0.624 1.884 2.478 Vibration 6 0.646 1.814 1.976 Vibration 7 0.649 1.805 1.927 Vibration 8 0.665 1.754 1.695 Vibration 9 0.689 1.685 1.452 Vibration 10 0.691 1.679 1.434 Vibration 11 0.717 1.604 1.233 Vibration 12 0.749 1.514 1.042 Vibration 13 0.809 1.361 0.797 Vibration 14 0.860 1.240 0.647 Vibration 15 0.903 1.145 0.549 Vibration 16 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.136943D-58 -58.863461 -135.538128 Total V=0 0.239947D+18 17.380116 40.019196 Vib (Bot) 0.182357D-72 -72.739077 -167.487914 Vib (Bot) 1 0.513394D+01 0.710451 1.635873 Vib (Bot) 2 0.337018D+01 0.527653 1.214965 Vib (Bot) 3 0.241179D+01 0.382339 0.880367 Vib (Bot) 4 0.140240D+01 0.146871 0.338183 Vib (Bot) 5 0.121388D+01 0.084175 0.193819 Vib (Bot) 6 0.908353D+00 -0.041745 -0.096122 Vib (Bot) 7 0.881903D+00 -0.054579 -0.125673 Vib (Bot) 8 0.763310D+00 -0.117299 -0.270091 Vib (Bot) 9 0.649460D+00 -0.187448 -0.431615 Vib (Bot) 10 0.641432D+00 -0.192849 -0.444052 Vib (Bot) 11 0.554798D+00 -0.255865 -0.589151 Vib (Bot) 12 0.476852D+00 -0.321616 -0.740549 Vib (Bot) 13 0.381369D+00 -0.418655 -0.963988 Vib (Bot) 14 0.324440D+00 -0.488866 -1.125656 Vib (Bot) 15 0.287139D+00 -0.541907 -1.247788 Vib (Bot) 16 0.248573D+00 -0.604547 -1.392020 Vib (V=0) 0.319521D+04 3.504500 8.069410 Vib (V=0) 1 0.565823D+01 0.752681 1.733111 Vib (V=0) 2 0.390706D+01 0.591851 1.362786 Vib (V=0) 3 0.296307D+01 0.471742 1.086226 Vib (V=0) 4 0.198886D+01 0.298605 0.687564 Vib (V=0) 5 0.181282D+01 0.258355 0.594884 Vib (V=0) 6 0.153687D+01 0.186638 0.429750 Vib (V=0) 7 0.151378D+01 0.180063 0.414611 Vib (V=0) 8 0.141249D+01 0.149986 0.345356 Vib (V=0) 9 0.131963D+01 0.120453 0.277353 Vib (V=0) 10 0.131329D+01 0.118360 0.272533 Vib (V=0) 11 0.124686D+01 0.095818 0.220629 Vib (V=0) 12 0.119093D+01 0.075887 0.174737 Vib (V=0) 13 0.112884D+01 0.052633 0.121192 Vib (V=0) 14 0.109604D+01 0.039826 0.091702 Vib (V=0) 15 0.107658D+01 0.032048 0.073793 Vib (V=0) 16 0.105838D+01 0.024642 0.056740 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.608574D+06 5.784313 13.318873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000269 0.000000741 0.000002305 2 6 -0.000002191 -0.000001639 0.000003077 3 1 0.000003628 0.000004451 0.000000647 4 1 0.000003934 -0.000002135 -0.000001844 5 6 0.000009864 0.000008548 -0.000029518 6 1 -0.000004117 -0.000003554 0.000000489 7 6 -0.000002823 -0.000000013 -0.000008731 8 1 -0.000001338 0.000004469 0.000007503 9 1 -0.000000192 -0.000004327 0.000005927 10 6 0.000014910 0.000026755 0.000003474 11 1 -0.000000989 -0.000001136 -0.000006519 12 6 -0.000000738 -0.000011537 -0.000003714 13 1 0.000002436 0.000001938 -0.000000268 14 1 -0.000001543 0.000000223 0.000004375 15 1 -0.000003786 0.000000673 -0.000001019 16 8 -0.000008433 -0.000022300 0.000017615 17 8 -0.000005742 0.000013615 0.000005785 18 1 0.000011183 0.000000931 -0.000001940 19 8 -0.000004655 -0.000042321 -0.000023280 20 8 -0.000009676 0.000026617 0.000025635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042321 RMS 0.000011278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038728 RMS 0.000006070 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 --- 0.00132 0.00215 0.00244 0.00336 0.00365 Eigenvalues --- 0.00723 0.01392 0.03301 0.03659 0.03761 Eigenvalues --- 0.04020 0.04376 0.04487 0.04535 0.04558 Eigenvalues --- 0.05493 0.05668 0.06665 0.06808 0.07470 Eigenvalues --- 0.10870 0.12312 0.12520 0.13005 0.13294 Eigenvalues --- 0.14244 0.14398 0.17091 0.17858 0.18504 Eigenvalues --- 0.18758 0.20245 0.21324 0.24211 0.27686 Eigenvalues --- 0.28682 0.30189 0.30565 0.31456 0.32724 Eigenvalues --- 0.33655 0.34050 0.34105 0.34201 0.34247 Eigenvalues --- 0.34498 0.34558 0.34730 0.34880 0.34976 Eigenvalues --- 0.35186 0.44681 0.52907 0.53441 Angle between quadratic step and forces= 80.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037059 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00000 0.00000 2.05928 R2 2.05960 0.00001 0.00000 0.00002 0.00002 2.05962 R3 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R4 2.86880 0.00001 0.00000 0.00003 0.00003 2.86883 R5 2.06312 0.00000 0.00000 0.00002 0.00002 2.06314 R6 2.87949 0.00001 0.00000 0.00004 0.00004 2.87953 R7 2.69707 -0.00002 0.00000 -0.00011 -0.00011 2.69697 R8 2.06171 0.00000 0.00000 0.00001 0.00001 2.06172 R9 2.06407 0.00001 0.00000 0.00002 0.00002 2.06409 R10 2.87297 0.00000 0.00000 0.00000 0.00000 2.87297 R11 2.05746 0.00001 0.00000 0.00002 0.00002 2.05747 R12 2.85837 0.00000 0.00000 -0.00003 -0.00003 2.85834 R13 2.76216 0.00002 0.00000 0.00012 0.00012 2.76229 R14 2.05800 0.00000 0.00000 0.00001 0.00001 2.05801 R15 2.06067 0.00000 0.00000 0.00001 0.00001 2.06068 R16 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R17 2.69929 0.00001 0.00000 0.00006 0.00006 2.69936 R18 1.81725 0.00001 0.00000 0.00002 0.00002 1.81727 R19 2.45858 -0.00004 0.00000 -0.00009 -0.00009 2.45849 A1 1.88623 0.00000 0.00000 -0.00001 -0.00001 1.88622 A2 1.88834 0.00000 0.00000 0.00002 0.00002 1.88836 A3 1.91921 0.00000 0.00000 0.00004 0.00004 1.91925 A4 1.90268 0.00000 0.00000 -0.00002 -0.00002 1.90266 A5 1.93895 0.00000 0.00000 -0.00003 -0.00003 1.93892 A6 1.92722 0.00000 0.00000 0.00000 0.00000 1.92723 A7 1.91555 0.00000 0.00000 0.00002 0.00002 1.91557 A8 1.96300 0.00000 0.00000 -0.00004 -0.00004 1.96296 A9 1.96025 0.00000 0.00000 -0.00002 -0.00002 1.96024 A10 1.91582 0.00000 0.00000 -0.00007 -0.00007 1.91575 A11 1.75752 0.00000 0.00000 0.00004 0.00004 1.75756 A12 1.94081 0.00001 0.00000 0.00008 0.00008 1.94089 A13 1.89207 0.00000 0.00000 0.00008 0.00008 1.89215 A14 1.90936 0.00000 0.00000 -0.00008 -0.00008 1.90928 A15 1.99880 0.00001 0.00000 0.00005 0.00005 1.99884 A16 1.86809 0.00000 0.00000 -0.00005 -0.00005 1.86805 A17 1.89366 0.00000 0.00000 0.00002 0.00002 1.89368 A18 1.89752 0.00000 0.00000 -0.00003 -0.00003 1.89749 A19 1.93300 0.00000 0.00000 0.00005 0.00005 1.93305 A20 1.97342 0.00000 0.00000 0.00003 0.00003 1.97344 A21 1.90140 0.00000 0.00000 0.00000 0.00000 1.90139 A22 1.95040 0.00000 0.00000 0.00002 0.00002 1.95041 A23 1.85208 0.00000 0.00000 -0.00004 -0.00004 1.85204 A24 1.84680 0.00000 0.00000 -0.00006 -0.00006 1.84674 A25 1.90875 0.00000 0.00000 -0.00003 -0.00003 1.90873 A26 1.93565 0.00000 0.00000 0.00002 0.00002 1.93567 A27 1.93537 0.00000 0.00000 0.00002 0.00002 1.93538 A28 1.89114 0.00000 0.00000 -0.00001 -0.00001 1.89113 A29 1.89456 0.00000 0.00000 0.00000 0.00000 1.89456 A30 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A31 1.90300 0.00000 0.00000 -0.00002 -0.00002 1.90298 A32 1.76766 0.00000 0.00000 -0.00001 -0.00001 1.76765 A33 1.97144 0.00000 0.00000 0.00000 0.00000 1.97144 D1 -1.02592 0.00000 0.00000 -0.00039 -0.00039 -1.02632 D2 1.11226 0.00000 0.00000 -0.00050 -0.00050 1.11176 D3 -2.96562 0.00000 0.00000 -0.00044 -0.00044 -2.96606 D4 -3.11326 0.00000 0.00000 -0.00039 -0.00039 -3.11365 D5 -0.97508 0.00000 0.00000 -0.00049 -0.00049 -0.97558 D6 1.23022 0.00000 0.00000 -0.00044 -0.00044 1.22978 D7 1.05664 0.00000 0.00000 -0.00035 -0.00035 1.05629 D8 -3.08837 0.00000 0.00000 -0.00045 -0.00045 -3.08882 D9 -0.88306 0.00000 0.00000 -0.00040 -0.00040 -0.88346 D10 1.14736 0.00000 0.00000 -0.00052 -0.00052 1.14684 D11 -0.88405 0.00000 0.00000 -0.00046 -0.00046 -0.88451 D12 -3.01892 0.00000 0.00000 -0.00040 -0.00040 -3.01932 D13 -2.99780 0.00000 0.00000 -0.00057 -0.00057 -2.99837 D14 1.25397 0.00000 0.00000 -0.00051 -0.00051 1.25346 D15 -0.88089 0.00000 0.00000 -0.00045 -0.00045 -0.88134 D16 -1.06838 0.00000 0.00000 -0.00052 -0.00052 -1.06890 D17 -3.09979 0.00000 0.00000 -0.00047 -0.00047 -3.10026 D18 1.04853 0.00000 0.00000 -0.00041 -0.00041 1.04813 D19 -1.12612 0.00000 0.00000 -0.00024 -0.00024 -1.12636 D20 3.12026 0.00000 0.00000 -0.00027 -0.00027 3.11998 D21 1.09111 0.00000 0.00000 -0.00024 -0.00024 1.09087 D22 -0.71000 0.00000 0.00000 0.00045 0.00045 -0.70955 D23 -2.91444 0.00000 0.00000 0.00037 0.00037 -2.91407 D24 1.32072 0.00000 0.00000 0.00043 0.00043 1.32115 D25 1.40603 0.00000 0.00000 0.00060 0.00060 1.40663 D26 -0.79840 0.00000 0.00000 0.00051 0.00051 -0.79789 D27 -2.84642 0.00000 0.00000 0.00057 0.00057 -2.84585 D28 -2.85129 0.00000 0.00000 0.00054 0.00054 -2.85075 D29 1.22747 0.00000 0.00000 0.00045 0.00045 1.22792 D30 -0.82056 0.00000 0.00000 0.00051 0.00051 -0.82005 D31 1.11298 0.00000 0.00000 0.00017 0.00017 1.11315 D32 -0.97166 0.00000 0.00000 0.00019 0.00019 -0.97147 D33 -3.08152 0.00000 0.00000 0.00017 0.00017 -3.08135 D34 -1.08215 0.00000 0.00000 0.00007 0.00007 -1.08208 D35 3.11639 0.00000 0.00000 0.00009 0.00009 3.11648 D36 1.00653 0.00000 0.00000 0.00006 0.00006 1.00660 D37 -3.09038 0.00000 0.00000 0.00015 0.00015 -3.09024 D38 1.10816 0.00000 0.00000 0.00017 0.00017 1.10833 D39 -1.00169 0.00000 0.00000 0.00014 0.00014 -1.00155 D40 -1.54107 0.00000 0.00000 0.00045 0.00045 -1.54062 D41 0.54080 0.00000 0.00000 0.00048 0.00048 0.54128 D42 2.61535 0.00000 0.00000 0.00045 0.00045 2.61580 D43 1.91186 0.00000 0.00000 0.00045 0.00045 1.91231 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.324345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5238 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.091 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5203 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5126 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4617 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4284 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9616 -DE/DX = 0.0 ! ! R19 R(19,20) 1.301 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0731 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1939 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9625 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0156 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0937 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4217 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.753 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.4715 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3143 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7684 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.6984 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.2003 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.4076 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.3982 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.5226 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.034 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4986 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.7196 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.753 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.0684 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.942 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.7495 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.1163 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.8139 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3633 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.9048 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8883 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3544 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5503 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7114 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.0337 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2796 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.9553 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.7809 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.7277 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -169.9175 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.3768 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8682 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.4866 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.5407 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.9506 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -50.5958 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.7389 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -50.6526 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -172.9711 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -171.7612 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 71.8473 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -50.4712 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.2134 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -177.6049 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 60.0765 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.5222 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.7776 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.5161 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -40.6803 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -166.9849 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 75.6719 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 80.5597 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -45.745 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -163.0881 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -163.3668 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 70.3286 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -47.0146 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 63.769 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -55.672 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -176.5579 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.0029 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.5561 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.6702 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.0659 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.4931 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.3928 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -88.2968 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 30.9856 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 149.8488 -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 Sat Aug 12 01:25:16 2017.