Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224566/Gau-116036.inp" -scrdir="/scratch/7224566/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 116053. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r009.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 -2.39396 -2.24921 0.78327 6 -2.61145 -1.40593 0.11906 1 -2.65944 -1.7817 -0.90904 1 -3.59036 -0.99577 0.38561 6 -1.52389 -0.33908 0.25788 1 -1.53298 0.07124 1.27559 6 -0.13915 -0.89854 -0.10172 1 -0.17261 -1.24821 -1.14109 1 0.04427 -1.77916 0.5295 6 1.04667 0.0557 0.0559 1 0.97071 0.90858 -0.62049 6 1.34352 0.50722 1.4782 1 1.41904 -0.35102 2.15698 1 0.55009 1.17188 1.83338 1 2.28736 1.06008 1.50372 8 -1.94266 0.70412 -0.64002 8 -1.21497 1.92375 -0.28895 1 -1.96351 2.54129 -0.20686 8 2.19608 -0.74331 -0.43945 8 3.25495 0.00742 -0.68738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5298 estimate D2E/DX2 ! ! R5 R(5,6) 1.0974 estimate D2E/DX2 ! ! R6 R(5,7) 1.5362 estimate D2E/DX2 ! ! R7 R(5,16) 1.4387 estimate D2E/DX2 ! ! R8 R(7,8) 1.0971 estimate D2E/DX2 ! ! R9 R(7,9) 1.0989 estimate D2E/DX2 ! ! R10 R(7,10) 1.5302 estimate D2E/DX2 ! ! R11 R(10,11) 1.0912 estimate D2E/DX2 ! ! R12 R(10,12) 1.5215 estimate D2E/DX2 ! ! R13 R(10,19) 1.4849 estimate D2E/DX2 ! ! R14 R(12,13) 1.0968 estimate D2E/DX2 ! ! R15 R(12,14) 1.0943 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.463 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3215 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2811 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5718 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9216 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5374 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8219 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6378 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.818 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.4459 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0107 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.1458 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7749 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.3561 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.0799 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.9295 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.572 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.0893 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.6609 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.1326 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.6917 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.6289 estimate D2E/DX2 ! ! A21 A(7,10,19) 103.2933 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.1669 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5267 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.6933 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.0845 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.0108 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.8804 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.9248 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7569 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.1186 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.0557 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.5874 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1568 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.9507 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.6596 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.0614 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.3936 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.9961 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.2829 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.9497 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.5599 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.1611 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.9263 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -55.5751 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -177.4161 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.2206 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 67.278 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -54.5629 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -56.357 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -171.8584 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 66.3007 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 162.9113 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 46.3639 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -76.4193 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -63.7433 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 64.7074 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -176.698 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 58.6116 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -172.9377 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -54.3431 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 174.5225 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -57.0268 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 61.5678 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 51.2597 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -69.4273 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 171.6499 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.9686 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.2817 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.6412 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.3063 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 175.0068 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 56.0839 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 164.6449 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 47.2698 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.0469 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -128.1654 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 -2.393957 -2.249212 0.783267 2 6 0 -2.611454 -1.405928 0.119055 3 1 0 -2.659444 -1.781697 -0.909038 4 1 0 -3.590359 -0.995771 0.385613 5 6 0 -1.523889 -0.339079 0.257877 6 1 0 -1.532979 0.071235 1.275592 7 6 0 -0.139146 -0.898540 -0.101723 8 1 0 -0.172611 -1.248206 -1.141090 9 1 0 0.044272 -1.779160 0.529498 10 6 0 1.046671 0.055698 0.055896 11 1 0 0.970705 0.908578 -0.620487 12 6 0 1.343522 0.507217 1.478200 13 1 0 1.419043 -0.351016 2.156980 14 1 0 0.550087 1.171877 1.833375 15 1 0 2.287359 1.060083 1.503717 16 8 0 -1.942660 0.704116 -0.640022 17 8 0 -1.214974 1.923749 -0.288950 18 1 0 -1.963513 2.541291 -0.206862 19 8 0 2.196078 -0.743311 -0.439450 20 8 0 3.254953 0.007420 -0.687377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095267 0.000000 3 H 1.775655 1.095664 0.000000 4 H 1.777813 1.094320 1.777752 0.000000 5 C 2.163715 1.529783 2.175390 2.172063 0.000000 6 H 2.523518 2.163954 3.078131 2.482615 1.097353 7 C 2.773390 2.533474 2.789915 3.486807 1.536171 8 H 3.104761 2.749690 2.553977 3.751739 2.146992 9 H 2.496059 2.713051 3.062592 3.720879 2.146332 10 C 4.204712 3.939825 4.247635 4.766167 2.608529 11 H 4.823185 4.328478 4.527563 5.044015 2.924238 12 C 4.695698 4.598830 5.192472 5.272182 3.229156 13 H 4.475400 4.637983 5.299186 5.352341 3.502511 14 H 4.634002 4.424852 5.152234 4.892648 3.011073 15 H 5.777993 5.656577 6.194188 6.326473 4.246809 16 O 3.309315 2.340036 2.601041 2.580011 1.438696 17 O 4.466907 3.633645 4.025088 3.823753 2.348369 18 H 4.910657 4.013301 4.434591 3.938078 2.950556 19 O 4.983091 4.885013 4.987470 5.850412 3.806287 20 O 6.258224 6.087907 6.183055 7.001142 4.883738 6 7 8 9 10 6 H 0.000000 7 C 2.186374 0.000000 8 H 3.071136 1.097119 0.000000 9 H 2.543293 1.098897 1.766300 0.000000 10 C 2.853506 1.530221 2.149323 2.143783 0.000000 11 H 3.250337 2.183245 2.495980 3.066705 1.091178 12 C 2.916400 2.582753 3.498693 2.795641 1.521492 13 H 3.109594 2.798120 3.770355 2.564817 2.172241 14 H 2.421095 2.916552 3.902119 3.265664 2.156822 15 H 3.952827 3.507359 4.286567 3.747245 2.155060 16 O 2.058629 2.472031 2.682481 3.388560 3.137013 17 O 2.445552 3.026182 3.445862 3.995884 2.953569 18 H 2.912766 3.895100 4.294229 4.820760 3.912598 19 O 4.184581 2.364620 2.521489 2.577230 1.484897 20 O 5.175095 3.561413 3.678403 3.870546 2.330514 11 12 13 14 15 11 H 0.000000 12 C 2.169002 0.000000 13 H 3.082516 1.096818 0.000000 14 H 2.503534 1.094286 1.782977 0.000000 15 H 2.503752 1.094139 1.780990 1.771803 0.000000 16 O 2.920596 3.914668 4.498619 3.542638 4.755564 17 O 2.432629 3.416911 4.253842 2.860947 4.028140 18 H 3.383264 4.232419 5.039333 3.515117 4.815597 19 O 2.064716 2.442960 2.738453 3.397494 2.652633 20 O 2.456491 2.931397 3.404322 3.876397 2.616339 16 17 18 19 20 16 O 0.000000 17 O 1.462971 0.000000 18 H 1.887664 0.973862 0.000000 19 O 4.389126 4.332567 5.305177 0.000000 20 O 5.244312 4.879683 5.820978 1.321469 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 -2.393957 -2.249212 0.783267 2 6 0 -2.611454 -1.405928 0.119055 3 1 0 -2.659444 -1.781697 -0.909038 4 1 0 -3.590359 -0.995771 0.385613 5 6 0 -1.523889 -0.339079 0.257877 6 1 0 -1.532979 0.071235 1.275592 7 6 0 -0.139146 -0.898540 -0.101723 8 1 0 -0.172611 -1.248206 -1.141090 9 1 0 0.044272 -1.779160 0.529498 10 6 0 1.046671 0.055698 0.055896 11 1 0 0.970705 0.908578 -0.620487 12 6 0 1.343522 0.507217 1.478200 13 1 0 1.419043 -0.351016 2.156980 14 1 0 0.550087 1.171877 1.833375 15 1 0 2.287359 1.060083 1.503717 16 8 0 -1.942660 0.704116 -0.640022 17 8 0 -1.214974 1.923749 -0.288950 18 1 0 -1.963513 2.541291 -0.206862 19 8 0 2.196078 -0.743311 -0.439450 20 8 0 3.254953 0.007420 -0.687377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5432697 0.8753886 0.7731574 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 491.1458452492 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 = 491.1339191173 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-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) = -497.862726955 A.U. after 20 cycles NFock= 20 Conv=0.49D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36280 -19.32469 -19.32341 -19.31646 -10.36229 Alpha occ. eigenvalues -- -10.35440 -10.30238 -10.29595 -10.28691 -1.28319 Alpha occ. eigenvalues -- -1.23000 -1.03412 -0.98322 -0.88681 -0.84871 Alpha occ. eigenvalues -- -0.80175 -0.71664 -0.68338 -0.63494 -0.61692 Alpha occ. eigenvalues -- -0.59006 -0.58349 -0.57830 -0.53585 -0.52585 Alpha occ. eigenvalues -- -0.51348 -0.49884 -0.48929 -0.48378 -0.47602 Alpha occ. eigenvalues -- -0.45693 -0.43343 -0.42822 -0.41464 -0.36606 Alpha occ. eigenvalues -- -0.36043 -0.35728 Alpha virt. eigenvalues -- 0.02502 0.03103 0.03723 0.04259 0.05173 Alpha virt. eigenvalues -- 0.05750 0.05897 0.06101 0.06845 0.07314 Alpha virt. eigenvalues -- 0.08083 0.08465 0.10612 0.10640 0.10852 Alpha virt. eigenvalues -- 0.11619 0.12097 0.12705 0.12829 0.13089 Alpha virt. eigenvalues -- 0.13584 0.14015 0.14253 0.14542 0.14830 Alpha virt. eigenvalues -- 0.15206 0.15719 0.16167 0.16414 0.17420 Alpha virt. eigenvalues -- 0.17877 0.19115 0.19857 0.20069 0.20733 Alpha virt. eigenvalues -- 0.21076 0.21613 0.22109 0.22722 0.23190 Alpha virt. eigenvalues -- 0.23717 0.23988 0.24353 0.24974 0.25603 Alpha virt. eigenvalues -- 0.25983 0.26434 0.26915 0.27452 0.27781 Alpha virt. eigenvalues -- 0.27990 0.29040 0.29282 0.29662 0.30298 Alpha virt. eigenvalues -- 0.31016 0.31501 0.31748 0.32374 0.32827 Alpha virt. eigenvalues -- 0.33490 0.34223 0.34718 0.34993 0.35312 Alpha virt. eigenvalues -- 0.35856 0.36763 0.37071 0.37481 0.37716 Alpha virt. eigenvalues -- 0.38090 0.38779 0.39083 0.39277 0.40249 Alpha virt. eigenvalues -- 0.40385 0.40561 0.40787 0.41356 0.42073 Alpha virt. eigenvalues -- 0.42879 0.42945 0.43700 0.43988 0.44515 Alpha virt. eigenvalues -- 0.44947 0.45168 0.45303 0.45801 0.46932 Alpha virt. eigenvalues -- 0.47295 0.47693 0.48900 0.49235 0.49813 Alpha virt. eigenvalues -- 0.50283 0.50664 0.51842 0.52323 0.52665 Alpha virt. eigenvalues -- 0.53048 0.53622 0.54302 0.54755 0.55159 Alpha virt. eigenvalues -- 0.56538 0.56907 0.57104 0.58396 0.58692 Alpha virt. eigenvalues -- 0.59293 0.59784 0.60564 0.60835 0.61598 Alpha virt. eigenvalues -- 0.62110 0.63326 0.63809 0.64456 0.66009 Alpha virt. eigenvalues -- 0.66286 0.66574 0.67563 0.68287 0.68857 Alpha virt. eigenvalues -- 0.70000 0.70813 0.71244 0.72034 0.73605 Alpha virt. eigenvalues -- 0.73981 0.74202 0.75414 0.75496 0.76854 Alpha virt. eigenvalues -- 0.77452 0.77796 0.78241 0.79093 0.79544 Alpha virt. eigenvalues -- 0.79697 0.80472 0.80876 0.81740 0.82432 Alpha virt. eigenvalues -- 0.82970 0.84037 0.84485 0.84899 0.85352 Alpha virt. eigenvalues -- 0.85878 0.86845 0.87430 0.88057 0.88264 Alpha virt. eigenvalues -- 0.88747 0.89486 0.90021 0.90731 0.91703 Alpha virt. eigenvalues -- 0.91798 0.92496 0.92698 0.93996 0.94518 Alpha virt. eigenvalues -- 0.94864 0.95432 0.95944 0.96500 0.97304 Alpha virt. eigenvalues -- 0.97463 0.98638 0.99005 0.99755 1.00591 Alpha virt. eigenvalues -- 1.00888 1.01585 1.02536 1.02705 1.03697 Alpha virt. eigenvalues -- 1.04975 1.05320 1.05809 1.07084 1.07581 Alpha virt. eigenvalues -- 1.08052 1.08938 1.09646 1.09979 1.11312 Alpha virt. eigenvalues -- 1.11660 1.11947 1.12358 1.12991 1.14519 Alpha virt. eigenvalues -- 1.15017 1.15426 1.16270 1.16858 1.17121 Alpha virt. eigenvalues -- 1.17762 1.18186 1.19720 1.21043 1.21504 Alpha virt. eigenvalues -- 1.22817 1.22972 1.23288 1.24605 1.25137 Alpha virt. eigenvalues -- 1.26695 1.27336 1.27951 1.28561 1.29917 Alpha virt. eigenvalues -- 1.30521 1.31263 1.32048 1.33080 1.34082 Alpha virt. eigenvalues -- 1.34621 1.35143 1.35873 1.36959 1.37528 Alpha virt. eigenvalues -- 1.39834 1.40471 1.41223 1.41329 1.41799 Alpha virt. eigenvalues -- 1.42796 1.43527 1.44743 1.45617 1.46995 Alpha virt. eigenvalues -- 1.47336 1.48392 1.48689 1.49440 1.49838 Alpha virt. eigenvalues -- 1.51261 1.52358 1.53165 1.53399 1.54018 Alpha virt. eigenvalues -- 1.55486 1.55524 1.56212 1.56812 1.57366 Alpha virt. eigenvalues -- 1.57647 1.58831 1.59007 1.60174 1.61249 Alpha virt. eigenvalues -- 1.61434 1.61533 1.63306 1.63338 1.64317 Alpha virt. eigenvalues -- 1.64755 1.66264 1.66480 1.67056 1.68664 Alpha virt. eigenvalues -- 1.69189 1.69299 1.70999 1.72013 1.73411 Alpha virt. eigenvalues -- 1.73624 1.73925 1.74236 1.75567 1.76523 Alpha virt. eigenvalues -- 1.76831 1.77125 1.78482 1.79523 1.80257 Alpha virt. eigenvalues -- 1.80864 1.82215 1.82917 1.84060 1.85176 Alpha virt. eigenvalues -- 1.86110 1.86805 1.87302 1.87883 1.88719 Alpha virt. eigenvalues -- 1.89307 1.89895 1.91514 1.92932 1.93694 Alpha virt. eigenvalues -- 1.94842 1.96475 1.96951 1.98362 1.98883 Alpha virt. eigenvalues -- 2.00056 2.01469 2.02271 2.04207 2.05525 Alpha virt. eigenvalues -- 2.06252 2.07486 2.07719 2.07931 2.09474 Alpha virt. eigenvalues -- 2.09840 2.11643 2.12511 2.12968 2.13578 Alpha virt. eigenvalues -- 2.15310 2.15783 2.16005 2.17147 2.17552 Alpha virt. eigenvalues -- 2.18906 2.20382 2.21155 2.21666 2.22487 Alpha virt. eigenvalues -- 2.24255 2.25684 2.26073 2.26634 2.29020 Alpha virt. eigenvalues -- 2.29116 2.30857 2.32900 2.33849 2.35102 Alpha virt. eigenvalues -- 2.35965 2.37050 2.38997 2.39952 2.41344 Alpha virt. eigenvalues -- 2.42035 2.43185 2.44429 2.45041 2.46791 Alpha virt. eigenvalues -- 2.48926 2.49710 2.50445 2.52585 2.54174 Alpha virt. eigenvalues -- 2.55221 2.58302 2.59556 2.59674 2.61734 Alpha virt. eigenvalues -- 2.64100 2.65302 2.66960 2.68419 2.70638 Alpha virt. eigenvalues -- 2.72433 2.74418 2.75849 2.77284 2.79517 Alpha virt. eigenvalues -- 2.80842 2.84083 2.85509 2.87467 2.88188 Alpha virt. eigenvalues -- 2.91195 2.92032 2.93911 2.95009 2.97357 Alpha virt. eigenvalues -- 3.00299 3.02444 3.05418 3.06611 3.07397 Alpha virt. eigenvalues -- 3.11657 3.13144 3.15247 3.18222 3.18947 Alpha virt. eigenvalues -- 3.20025 3.21996 3.24022 3.25568 3.27950 Alpha virt. eigenvalues -- 3.28549 3.29922 3.31577 3.33652 3.33923 Alpha virt. eigenvalues -- 3.35086 3.36327 3.37739 3.39647 3.42507 Alpha virt. eigenvalues -- 3.43463 3.43944 3.45516 3.46274 3.47777 Alpha virt. eigenvalues -- 3.49258 3.49658 3.51462 3.52102 3.53335 Alpha virt. eigenvalues -- 3.55112 3.56577 3.57793 3.59082 3.60949 Alpha virt. eigenvalues -- 3.61178 3.63008 3.64743 3.65605 3.66662 Alpha virt. eigenvalues -- 3.67701 3.69656 3.70004 3.70933 3.72875 Alpha virt. eigenvalues -- 3.73891 3.75393 3.75741 3.77883 3.79428 Alpha virt. eigenvalues -- 3.80394 3.82301 3.83355 3.84462 3.85493 Alpha virt. eigenvalues -- 3.86421 3.88824 3.90546 3.91658 3.93611 Alpha virt. eigenvalues -- 3.94376 3.95370 3.96308 3.97280 3.99487 Alpha virt. eigenvalues -- 3.99979 4.01759 4.02766 4.03354 4.04778 Alpha virt. eigenvalues -- 4.05172 4.06766 4.08662 4.09698 4.10934 Alpha virt. eigenvalues -- 4.12001 4.12456 4.13584 4.14632 4.15952 Alpha virt. eigenvalues -- 4.19091 4.20951 4.21280 4.23874 4.25253 Alpha virt. eigenvalues -- 4.28075 4.29092 4.29998 4.31827 4.33374 Alpha virt. eigenvalues -- 4.34333 4.35214 4.38189 4.39614 4.40878 Alpha virt. eigenvalues -- 4.42245 4.43375 4.44908 4.45665 4.47168 Alpha virt. eigenvalues -- 4.48485 4.51007 4.52973 4.53793 4.56067 Alpha virt. eigenvalues -- 4.56598 4.58302 4.59976 4.61244 4.62965 Alpha virt. eigenvalues -- 4.64935 4.66100 4.66884 4.67753 4.69834 Alpha virt. eigenvalues -- 4.71723 4.72914 4.74990 4.75623 4.75819 Alpha virt. eigenvalues -- 4.80261 4.80893 4.81740 4.84870 4.86845 Alpha virt. eigenvalues -- 4.88054 4.91529 4.92756 4.93746 4.94466 Alpha virt. eigenvalues -- 4.97690 4.98934 5.00176 5.01577 5.02869 Alpha virt. eigenvalues -- 5.04400 5.05506 5.07542 5.09119 5.11070 Alpha virt. eigenvalues -- 5.11546 5.12258 5.15530 5.18748 5.18990 Alpha virt. eigenvalues -- 5.19758 5.20656 5.23831 5.24809 5.26266 Alpha virt. eigenvalues -- 5.27951 5.28362 5.30357 5.31598 5.32257 Alpha virt. eigenvalues -- 5.33881 5.36277 5.40269 5.41883 5.43881 Alpha virt. eigenvalues -- 5.48699 5.51809 5.52115 5.54729 5.55633 Alpha virt. eigenvalues -- 5.57400 5.61534 5.62802 5.65382 5.68498 Alpha virt. eigenvalues -- 5.73548 5.77730 5.79467 5.82893 5.83996 Alpha virt. eigenvalues -- 5.88796 5.89734 5.91818 5.92729 5.95158 Alpha virt. eigenvalues -- 5.97826 6.01012 6.02181 6.05184 6.08977 Alpha virt. eigenvalues -- 6.17627 6.19938 6.23459 6.25925 6.26686 Alpha virt. eigenvalues -- 6.29172 6.30921 6.34587 6.41197 6.42239 Alpha virt. eigenvalues -- 6.42648 6.44657 6.49358 6.51229 6.54303 Alpha virt. eigenvalues -- 6.56686 6.58094 6.59232 6.60947 6.62379 Alpha virt. eigenvalues -- 6.64638 6.66790 6.69274 6.71440 6.75054 Alpha virt. eigenvalues -- 6.76910 6.79289 6.82009 6.83113 6.88107 Alpha virt. eigenvalues -- 6.90691 6.92487 6.94150 6.96311 6.99837 Alpha virt. eigenvalues -- 7.00961 7.05006 7.09630 7.12957 7.15123 Alpha virt. eigenvalues -- 7.15987 7.20195 7.21651 7.26492 7.29884 Alpha virt. eigenvalues -- 7.36151 7.46288 7.48589 7.53894 7.66461 Alpha virt. eigenvalues -- 7.80460 7.83476 7.93552 8.15606 8.28683 Alpha virt. eigenvalues -- 8.34373 13.26107 14.64931 14.70131 15.48041 Alpha virt. eigenvalues -- 17.22469 17.24690 17.42750 17.84485 18.96530 Beta occ. eigenvalues -- -19.35397 -19.32469 -19.32340 -19.29950 -10.36231 Beta occ. eigenvalues -- -10.35474 -10.30236 -10.29595 -10.28669 -1.25439 Beta occ. eigenvalues -- -1.22999 -1.03405 -0.95789 -0.87812 -0.83960 Beta occ. eigenvalues -- -0.80095 -0.71188 -0.68133 -0.63387 -0.60977 Beta occ. eigenvalues -- -0.57952 -0.57691 -0.55099 -0.52906 -0.51358 Beta occ. eigenvalues -- -0.50391 -0.49520 -0.48907 -0.47741 -0.46632 Beta occ. eigenvalues -- -0.44736 -0.42710 -0.42333 -0.41272 -0.36180 Beta occ. eigenvalues -- -0.34200 Beta virt. eigenvalues -- -0.02673 0.02510 0.03110 0.03738 0.04271 Beta virt. eigenvalues -- 0.05208 0.05757 0.05912 0.06172 0.06851 Beta virt. eigenvalues -- 0.07332 0.08138 0.08498 0.10630 0.10657 Beta virt. eigenvalues -- 0.10887 0.11640 0.12103 0.12721 0.12937 Beta virt. eigenvalues -- 0.13244 0.13608 0.14174 0.14261 0.14545 Beta virt. eigenvalues -- 0.15014 0.15257 0.15756 0.16196 0.16429 Beta virt. eigenvalues -- 0.17483 0.18027 0.19290 0.19884 0.20087 Beta virt. eigenvalues -- 0.20812 0.21248 0.21722 0.22335 0.23112 Beta virt. eigenvalues -- 0.23398 0.23822 0.24124 0.24384 0.25098 Beta virt. eigenvalues -- 0.25665 0.26109 0.26574 0.27005 0.27466 Beta virt. eigenvalues -- 0.27852 0.28077 0.29139 0.29367 0.29727 Beta virt. eigenvalues -- 0.30381 0.31061 0.31537 0.31902 0.32411 Beta virt. eigenvalues -- 0.32858 0.33594 0.34250 0.34843 0.35009 Beta virt. eigenvalues -- 0.35347 0.35864 0.36744 0.37089 0.37525 Beta virt. eigenvalues -- 0.37715 0.38101 0.38810 0.39112 0.39314 Beta virt. eigenvalues -- 0.40313 0.40407 0.40576 0.40806 0.41370 Beta virt. eigenvalues -- 0.42120 0.42901 0.42988 0.43712 0.44022 Beta virt. eigenvalues -- 0.44539 0.44991 0.45197 0.45349 0.45827 Beta virt. eigenvalues -- 0.47004 0.47295 0.47704 0.48933 0.49230 Beta virt. eigenvalues -- 0.49874 0.50290 0.50706 0.51865 0.52329 Beta virt. eigenvalues -- 0.52667 0.53059 0.53659 0.54321 0.54761 Beta virt. eigenvalues -- 0.55188 0.56577 0.56915 0.57135 0.58414 Beta virt. eigenvalues -- 0.58719 0.59317 0.59812 0.60594 0.60908 Beta virt. eigenvalues -- 0.61664 0.62174 0.63355 0.63829 0.64547 Beta virt. eigenvalues -- 0.66036 0.66342 0.66626 0.67661 0.68319 Beta virt. eigenvalues -- 0.69012 0.70045 0.70918 0.71355 0.72113 Beta virt. eigenvalues -- 0.73681 0.74046 0.74246 0.75443 0.75590 Beta virt. eigenvalues -- 0.76930 0.77576 0.77920 0.78343 0.79225 Beta virt. eigenvalues -- 0.79579 0.80196 0.80541 0.80981 0.81822 Beta virt. eigenvalues -- 0.82499 0.83006 0.84121 0.84507 0.84999 Beta virt. eigenvalues -- 0.85489 0.86052 0.86985 0.87485 0.88131 Beta virt. eigenvalues -- 0.88348 0.88842 0.89524 0.90125 0.90806 Beta virt. eigenvalues -- 0.91730 0.91848 0.92511 0.92796 0.94083 Beta virt. eigenvalues -- 0.94564 0.94909 0.95463 0.96051 0.96561 Beta virt. eigenvalues -- 0.97390 0.97620 0.98672 0.99051 0.99800 Beta virt. eigenvalues -- 1.00666 1.00929 1.01658 1.02555 1.02754 Beta virt. eigenvalues -- 1.03723 1.05016 1.05397 1.05941 1.07153 Beta virt. eigenvalues -- 1.07702 1.08066 1.08950 1.09687 1.10039 Beta virt. eigenvalues -- 1.11372 1.11691 1.12021 1.12360 1.13175 Beta virt. eigenvalues -- 1.14542 1.15062 1.15426 1.16327 1.16858 Beta virt. eigenvalues -- 1.17180 1.17865 1.18283 1.19779 1.21081 Beta virt. eigenvalues -- 1.21579 1.22837 1.23026 1.23317 1.24646 Beta virt. eigenvalues -- 1.25168 1.26783 1.27368 1.27974 1.28635 Beta virt. eigenvalues -- 1.29959 1.30544 1.31338 1.32049 1.33103 Beta virt. eigenvalues -- 1.34154 1.34739 1.35239 1.35885 1.37182 Beta virt. eigenvalues -- 1.37570 1.39886 1.40517 1.41379 1.41769 Beta virt. eigenvalues -- 1.42080 1.42887 1.43582 1.44772 1.45672 Beta virt. eigenvalues -- 1.47055 1.47421 1.48529 1.48782 1.49462 Beta virt. eigenvalues -- 1.50037 1.51313 1.52399 1.53245 1.53436 Beta virt. eigenvalues -- 1.54075 1.55551 1.55631 1.56257 1.56870 Beta virt. eigenvalues -- 1.57434 1.57695 1.58879 1.59071 1.60335 Beta virt. eigenvalues -- 1.61322 1.61464 1.61654 1.63333 1.63383 Beta virt. eigenvalues -- 1.64356 1.64800 1.66328 1.66561 1.67179 Beta virt. eigenvalues -- 1.68722 1.69236 1.69337 1.71094 1.72093 Beta virt. eigenvalues -- 1.73518 1.73698 1.73976 1.74315 1.75594 Beta virt. eigenvalues -- 1.76590 1.76874 1.77214 1.78547 1.79658 Beta virt. eigenvalues -- 1.80295 1.80948 1.82257 1.82936 1.84126 Beta virt. eigenvalues -- 1.85226 1.86166 1.86865 1.87325 1.87962 Beta virt. eigenvalues -- 1.88874 1.89456 1.89977 1.91652 1.92972 Beta virt. eigenvalues -- 1.93820 1.94902 1.96654 1.97152 1.98508 Beta virt. eigenvalues -- 1.99069 2.00245 2.01610 2.02418 2.04332 Beta virt. eigenvalues -- 2.05940 2.06510 2.07797 2.07956 2.08390 Beta virt. eigenvalues -- 2.09939 2.10498 2.11933 2.12718 2.13639 Beta virt. eigenvalues -- 2.13857 2.15566 2.16290 2.16446 2.17247 Beta virt. eigenvalues -- 2.18090 2.19050 2.20575 2.21522 2.21975 Beta virt. eigenvalues -- 2.22703 2.24740 2.25827 2.26430 2.27092 Beta virt. eigenvalues -- 2.29266 2.29438 2.31181 2.33147 2.34206 Beta virt. eigenvalues -- 2.35205 2.36206 2.37169 2.39108 2.40068 Beta virt. eigenvalues -- 2.41625 2.42460 2.43361 2.44547 2.45603 Beta virt. eigenvalues -- 2.46920 2.49044 2.49868 2.50570 2.52701 Beta virt. eigenvalues -- 2.54481 2.55467 2.58473 2.59780 2.60038 Beta virt. eigenvalues -- 2.61910 2.64246 2.65439 2.67178 2.68812 Beta virt. eigenvalues -- 2.70862 2.72676 2.74590 2.76189 2.77473 Beta virt. eigenvalues -- 2.79644 2.81090 2.84258 2.85714 2.87506 Beta virt. eigenvalues -- 2.88334 2.91391 2.92384 2.94095 2.95278 Beta virt. eigenvalues -- 2.97579 3.00420 3.02979 3.05653 3.06979 Beta virt. eigenvalues -- 3.07610 3.11877 3.13331 3.15432 3.18486 Beta virt. eigenvalues -- 3.18985 3.20139 3.22232 3.24104 3.26144 Beta virt. eigenvalues -- 3.28098 3.28892 3.30048 3.31968 3.33803 Beta virt. eigenvalues -- 3.34410 3.35182 3.36378 3.38105 3.40102 Beta virt. eigenvalues -- 3.42550 3.43537 3.44049 3.45546 3.46327 Beta virt. eigenvalues -- 3.47809 3.49381 3.49709 3.51486 3.52151 Beta virt. eigenvalues -- 3.53389 3.55185 3.56608 3.57809 3.59150 Beta virt. eigenvalues -- 3.60990 3.61265 3.63056 3.64814 3.65675 Beta virt. eigenvalues -- 3.66691 3.67727 3.69702 3.70074 3.70989 Beta virt. eigenvalues -- 3.72944 3.73931 3.75422 3.75781 3.77913 Beta virt. eigenvalues -- 3.79468 3.80457 3.82347 3.83381 3.84508 Beta virt. eigenvalues -- 3.85561 3.86487 3.88884 3.90615 3.91691 Beta virt. eigenvalues -- 3.93644 3.94489 3.95420 3.96399 3.97342 Beta virt. eigenvalues -- 3.99537 4.00018 4.01800 4.02879 4.03377 Beta virt. eigenvalues -- 4.04851 4.05300 4.06805 4.08691 4.09729 Beta virt. eigenvalues -- 4.10983 4.12035 4.12622 4.13728 4.14733 Beta virt. eigenvalues -- 4.16052 4.19173 4.21028 4.21369 4.24090 Beta virt. eigenvalues -- 4.25332 4.28174 4.29208 4.30084 4.31999 Beta virt. eigenvalues -- 4.34428 4.34531 4.35631 4.38369 4.39847 Beta virt. eigenvalues -- 4.41866 4.42486 4.43780 4.45333 4.46175 Beta virt. eigenvalues -- 4.47348 4.48585 4.51358 4.53088 4.54197 Beta virt. eigenvalues -- 4.56099 4.56732 4.58317 4.60136 4.61800 Beta virt. eigenvalues -- 4.63119 4.65135 4.66208 4.67045 4.68110 Beta virt. eigenvalues -- 4.69943 4.72016 4.73108 4.75281 4.75680 Beta virt. eigenvalues -- 4.76554 4.80314 4.81028 4.82223 4.85140 Beta virt. eigenvalues -- 4.86914 4.88197 4.91663 4.92845 4.93935 Beta virt. eigenvalues -- 4.94550 4.97754 4.99014 5.00254 5.01618 Beta virt. eigenvalues -- 5.02959 5.04505 5.05589 5.07565 5.09137 Beta virt. eigenvalues -- 5.11102 5.11597 5.12347 5.15655 5.18764 Beta virt. eigenvalues -- 5.19046 5.19829 5.20700 5.23882 5.24860 Beta virt. eigenvalues -- 5.26294 5.27965 5.28399 5.30422 5.31663 Beta virt. eigenvalues -- 5.32302 5.33908 5.36330 5.40304 5.41902 Beta virt. eigenvalues -- 5.43940 5.48746 5.51853 5.52163 5.54779 Beta virt. eigenvalues -- 5.55679 5.57507 5.61563 5.63155 5.65431 Beta virt. eigenvalues -- 5.68643 5.74179 5.77801 5.79543 5.82917 Beta virt. eigenvalues -- 5.84154 5.89403 5.89949 5.92258 5.92865 Beta virt. eigenvalues -- 5.95767 5.98764 6.01839 6.02288 6.05308 Beta virt. eigenvalues -- 6.10076 6.17705 6.23040 6.25933 6.26876 Beta virt. eigenvalues -- 6.29158 6.29637 6.32584 6.34954 6.41329 Beta virt. eigenvalues -- 6.42794 6.43106 6.46310 6.51271 6.51285 Beta virt. eigenvalues -- 6.55125 6.56763 6.59460 6.59848 6.61707 Beta virt. eigenvalues -- 6.64146 6.65000 6.66977 6.70880 6.71626 Beta virt. eigenvalues -- 6.76226 6.81530 6.82111 6.83202 6.84394 Beta virt. eigenvalues -- 6.88188 6.91972 6.93321 6.96716 6.98369 Beta virt. eigenvalues -- 6.99983 7.02663 7.05123 7.09923 7.15102 Beta virt. eigenvalues -- 7.16657 7.17726 7.20291 7.22729 7.28580 Beta virt. eigenvalues -- 7.30690 7.37720 7.48555 7.49425 7.53908 Beta virt. eigenvalues -- 7.66484 7.81442 7.83555 7.94735 8.15617 Beta virt. eigenvalues -- 8.29535 8.34525 13.29057 14.65616 14.70872 Beta virt. eigenvalues -- 15.48047 17.22480 17.24682 17.42748 17.84498 Beta virt. eigenvalues -- 18.96529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360338 0.382590 -0.003305 -0.006810 -0.000314 0.001649 2 C 0.382590 6.306038 0.410581 0.450944 -0.275847 -0.142467 3 H -0.003305 0.410581 0.405986 -0.003015 -0.037641 -0.006070 4 H -0.006810 0.450944 -0.003015 0.374731 -0.052928 -0.032683 5 C -0.000314 -0.275847 -0.037641 -0.052928 5.632776 0.410190 6 H 0.001649 -0.142467 -0.006070 -0.032683 0.410190 0.586423 7 C 0.011814 0.021198 -0.034614 -0.000648 -0.008027 -0.032042 8 H 0.001175 -0.046524 -0.028952 -0.003188 -0.066161 0.023794 9 H -0.019425 0.011295 -0.003036 0.006011 0.026963 -0.044816 10 C 0.000703 0.010607 0.015618 0.002481 -0.114045 -0.029918 11 H -0.000875 0.004293 0.000584 0.000538 0.002540 -0.010032 12 C 0.001081 -0.010651 -0.001015 -0.001414 -0.020733 0.027305 13 H 0.001159 0.002090 -0.000168 -0.000085 -0.006668 0.006478 14 H 0.000818 -0.002207 -0.000548 -0.000412 -0.001846 -0.012245 15 H -0.000164 -0.001125 -0.000026 -0.000028 -0.001974 0.004561 16 O -0.008221 0.040914 0.023337 0.018393 -0.233160 -0.078198 17 O -0.000800 -0.008071 -0.002032 0.001188 -0.077511 -0.014629 18 H 0.000605 0.003129 -0.000883 -0.000094 0.008055 0.017250 19 O -0.000273 -0.001694 -0.000304 0.000318 0.014103 0.000320 20 O -0.000053 -0.000546 -0.000040 -0.000012 0.000641 0.000430 7 8 9 10 11 12 1 H 0.011814 0.001175 -0.019425 0.000703 -0.000875 0.001081 2 C 0.021198 -0.046524 0.011295 0.010607 0.004293 -0.010651 3 H -0.034614 -0.028952 -0.003036 0.015618 0.000584 -0.001015 4 H -0.000648 -0.003188 0.006011 0.002481 0.000538 -0.001414 5 C -0.008027 -0.066161 0.026963 -0.114045 0.002540 -0.020733 6 H -0.032042 0.023794 -0.044816 -0.029918 -0.010032 0.027305 7 C 5.879912 0.519498 0.213904 -0.157339 -0.045817 0.070550 8 H 0.519498 0.653258 -0.156681 -0.146224 -0.043908 0.036005 9 H 0.213904 -0.156681 0.846278 -0.076283 0.052064 -0.104711 10 C -0.157339 -0.146224 -0.076283 6.212158 0.211465 -0.175982 11 H -0.045817 -0.043908 0.052064 0.211465 0.719705 -0.148107 12 C 0.070550 0.036005 -0.104711 -0.175982 -0.148107 6.147776 13 H 0.003904 0.008494 -0.049071 -0.060551 -0.018088 0.425549 14 H 0.014370 0.000856 0.013335 0.066692 0.026746 0.265168 15 H -0.008963 0.003681 -0.013167 -0.074427 -0.065399 0.510103 16 O 0.126618 0.018451 -0.009081 0.019417 0.020948 0.004568 17 O 0.044015 -0.008758 0.013786 -0.031721 -0.014507 -0.020307 18 H -0.019819 0.002308 -0.001610 0.009239 0.001416 0.003164 19 O -0.064756 -0.001537 -0.000175 -0.072406 -0.024071 0.057900 20 O -0.037613 -0.004597 0.000677 -0.138261 0.092521 0.015422 13 14 15 16 17 18 1 H 0.001159 0.000818 -0.000164 -0.008221 -0.000800 0.000605 2 C 0.002090 -0.002207 -0.001125 0.040914 -0.008071 0.003129 3 H -0.000168 -0.000548 -0.000026 0.023337 -0.002032 -0.000883 4 H -0.000085 -0.000412 -0.000028 0.018393 0.001188 -0.000094 5 C -0.006668 -0.001846 -0.001974 -0.233160 -0.077511 0.008055 6 H 0.006478 -0.012245 0.004561 -0.078198 -0.014629 0.017250 7 C 0.003904 0.014370 -0.008963 0.126618 0.044015 -0.019819 8 H 0.008494 0.000856 0.003681 0.018451 -0.008758 0.002308 9 H -0.049071 0.013335 -0.013167 -0.009081 0.013786 -0.001610 10 C -0.060551 0.066692 -0.074427 0.019417 -0.031721 0.009239 11 H -0.018088 0.026746 -0.065399 0.020948 -0.014507 0.001416 12 C 0.425549 0.265168 0.510103 0.004568 -0.020307 0.003164 13 H 0.407714 -0.036890 0.022501 0.001330 -0.003625 0.000354 14 H -0.036890 0.401649 -0.044660 -0.000140 -0.001244 -0.001214 15 H 0.022501 -0.044660 0.424302 -0.000781 -0.003427 0.000568 16 O 0.001330 -0.000140 -0.000781 8.710356 -0.125951 0.002293 17 O -0.003625 -0.001244 -0.003427 -0.125951 8.410662 0.095660 18 H 0.000354 -0.001214 0.000568 0.002293 0.095660 0.754094 19 O 0.030664 -0.011045 0.021442 -0.002831 0.003788 -0.000427 20 O 0.003768 -0.001781 -0.009624 -0.000209 0.002837 -0.000084 19 20 1 H -0.000273 -0.000053 2 C -0.001694 -0.000546 3 H -0.000304 -0.000040 4 H 0.000318 -0.000012 5 C 0.014103 0.000641 6 H 0.000320 0.000430 7 C -0.064756 -0.037613 8 H -0.001537 -0.004597 9 H -0.000175 0.000677 10 C -0.072406 -0.138261 11 H -0.024071 0.092521 12 C 0.057900 0.015422 13 H 0.030664 0.003768 14 H -0.011045 -0.001781 15 H 0.021442 -0.009624 16 O -0.002831 -0.000209 17 O 0.003788 0.002837 18 H -0.000427 -0.000084 19 O 8.534577 -0.229373 20 O -0.229373 8.696626 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000222 0.000818 -0.000372 0.000383 -0.000457 -0.000431 2 C 0.000818 -0.000084 0.001095 -0.000890 -0.002138 0.000808 3 H -0.000372 0.001095 0.000242 -0.000401 -0.001157 -0.000365 4 H 0.000383 -0.000890 -0.000401 0.000510 0.000976 -0.000372 5 C -0.000457 -0.002138 -0.001157 0.000976 0.005416 -0.002299 6 H -0.000431 0.000808 -0.000365 -0.000372 -0.002299 0.000686 7 C 0.000272 0.001735 -0.000032 -0.000236 -0.010163 0.000031 8 H -0.000757 -0.000758 0.000940 0.000188 0.003627 -0.001433 9 H 0.001254 -0.001830 0.000033 -0.000212 0.004230 0.005009 10 C -0.000320 0.002101 0.000149 -0.000077 0.001258 0.000722 11 H 0.000076 -0.000458 -0.000024 0.000004 -0.000675 0.000872 12 C -0.000177 -0.000093 -0.000259 0.000048 0.000181 -0.002318 13 H -0.000068 0.000087 -0.000033 0.000007 -0.000361 -0.000059 14 H 0.000026 -0.000047 -0.000009 0.000037 -0.000078 -0.000004 15 H -0.000029 0.000084 0.000005 -0.000005 0.000645 -0.000244 16 O 0.000004 -0.000090 0.000065 -0.000013 -0.000081 -0.000289 17 O 0.000062 -0.000273 0.000035 0.000048 -0.000322 -0.000033 18 H -0.000015 0.000093 -0.000013 -0.000012 0.000026 0.000005 19 O -0.000033 -0.000100 0.000113 0.000023 0.000317 0.000012 20 O 0.000020 0.000000 -0.000025 -0.000009 0.000141 0.000083 7 8 9 10 11 12 1 H 0.000272 -0.000757 0.001254 -0.000320 0.000076 -0.000177 2 C 0.001735 -0.000758 -0.001830 0.002101 -0.000458 -0.000093 3 H -0.000032 0.000940 0.000033 0.000149 -0.000024 -0.000259 4 H -0.000236 0.000188 -0.000212 -0.000077 0.000004 0.000048 5 C -0.010163 0.003627 0.004230 0.001258 -0.000675 0.000181 6 H 0.000031 -0.001433 0.005009 0.000722 0.000872 -0.002318 7 C 0.034656 0.005126 -0.001389 -0.025199 -0.007490 -0.003639 8 H 0.005126 0.020342 -0.012426 -0.014998 -0.002592 -0.001100 9 H -0.001389 -0.012426 -0.001928 -0.006791 -0.001338 0.011751 10 C -0.025199 -0.014998 -0.006791 0.003009 -0.002888 0.023352 11 H -0.007490 -0.002592 -0.001338 -0.002888 0.013612 0.007365 12 C -0.003639 -0.001100 0.011751 0.023352 0.007365 -0.008483 13 H 0.000796 -0.000585 0.002957 0.003074 0.001963 -0.007924 14 H 0.001364 0.000469 -0.001903 -0.008762 -0.004045 0.010671 15 H -0.002281 -0.000275 0.001583 0.012878 0.004387 -0.009414 16 O 0.000203 0.000448 -0.000408 -0.000124 -0.000121 -0.000169 17 O 0.000714 0.000271 -0.000498 -0.000622 -0.000736 0.001354 18 H -0.000073 -0.000082 0.000121 0.000202 0.000140 -0.000302 19 O 0.022774 0.005166 0.001745 -0.012029 -0.009393 -0.016557 20 O -0.008869 -0.000837 -0.000207 0.009602 0.003100 0.001610 13 14 15 16 17 18 1 H -0.000068 0.000026 -0.000029 0.000004 0.000062 -0.000015 2 C 0.000087 -0.000047 0.000084 -0.000090 -0.000273 0.000093 3 H -0.000033 -0.000009 0.000005 0.000065 0.000035 -0.000013 4 H 0.000007 0.000037 -0.000005 -0.000013 0.000048 -0.000012 5 C -0.000361 -0.000078 0.000645 -0.000081 -0.000322 0.000026 6 H -0.000059 -0.000004 -0.000244 -0.000289 -0.000033 0.000005 7 C 0.000796 0.001364 -0.002281 0.000203 0.000714 -0.000073 8 H -0.000585 0.000469 -0.000275 0.000448 0.000271 -0.000082 9 H 0.002957 -0.001903 0.001583 -0.000408 -0.000498 0.000121 10 C 0.003074 -0.008762 0.012878 -0.000124 -0.000622 0.000202 11 H 0.001963 -0.004045 0.004387 -0.000121 -0.000736 0.000140 12 C -0.007924 0.010671 -0.009414 -0.000169 0.001354 -0.000302 13 H 0.001236 0.001818 -0.002446 -0.000030 0.000070 -0.000025 14 H 0.001818 -0.006457 0.005708 0.000057 -0.000233 0.000017 15 H -0.002446 0.005708 -0.009896 -0.000023 0.000264 -0.000022 16 O -0.000030 0.000057 -0.000023 0.000150 0.000102 -0.000027 17 O 0.000070 -0.000233 0.000264 0.000102 -0.000059 0.000153 18 H -0.000025 0.000017 -0.000022 -0.000027 0.000153 -0.000150 19 O 0.004086 0.000933 -0.006915 0.000179 0.000004 -0.000014 20 O -0.004195 0.001032 0.002663 -0.000002 -0.000287 0.000034 19 20 1 H -0.000033 0.000020 2 C -0.000100 0.000000 3 H 0.000113 -0.000025 4 H 0.000023 -0.000009 5 C 0.000317 0.000141 6 H 0.000012 0.000083 7 C 0.022774 -0.008869 8 H 0.005166 -0.000837 9 H 0.001745 -0.000207 10 C -0.012029 0.009602 11 H -0.009393 0.003100 12 C -0.016557 0.001610 13 H 0.004086 -0.004195 14 H 0.000933 0.001032 15 H -0.006915 0.002663 16 O 0.000179 -0.000002 17 O 0.000004 -0.000287 18 H -0.000014 0.000034 19 O 0.453990 -0.156296 20 O -0.156296 0.866383 Mulliken charges and spin densities: 1 2 1 H 0.278310 0.000035 2 C -1.154545 0.000061 3 H 0.265541 -0.000012 4 H 0.246714 -0.000004 5 C 0.801587 -0.000913 6 H 0.324698 0.000381 7 C -0.496143 0.008300 8 H 0.239011 0.000734 9 H 0.293744 -0.000246 10 C 0.528777 -0.015462 11 H 0.237985 0.001759 12 C -1.081672 0.005895 13 H 0.261142 0.000367 14 H 0.324598 0.000595 15 H 0.236608 -0.003335 16 O -0.528052 -0.000168 17 O -0.259352 0.000013 18 H 0.125996 0.000054 19 O -0.254219 0.288004 20 O -0.390727 0.713942 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.363980 0.000079 5 C 1.126285 -0.000532 7 C 0.036612 0.008788 10 C 0.766762 -0.013703 12 C -0.259324 0.003522 16 O -0.528052 -0.000168 17 O -0.133357 0.000067 19 O -0.254219 0.288004 20 O -0.390727 0.713942 Electronic spatial extent (au): = 1543.0597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8262 Y= 0.2595 Z= 2.1918 Tot= 4.4172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9902 YY= -49.8776 ZZ= -54.8712 XY= -0.1127 XZ= 1.3146 YZ= 0.4547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4105 YY= 5.7020 ZZ= 0.7085 XY= -0.1127 XZ= 1.3146 YZ= 0.4547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6369 YYY= 23.5110 ZZZ= -6.5057 XYY= -14.9647 XXY= 14.0767 XXZ= 11.9955 XZZ= 2.9550 YZZ= 0.4206 YYZ= -0.7237 XYZ= -1.9013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1363.2786 YYYY= -349.3526 ZZZZ= -232.2172 XXXY= -25.4388 XXXZ= 19.2686 YYYX= -62.6855 YYYZ= -7.0671 ZZZX= -6.5905 ZZZY= -1.1437 XXYY= -246.2814 XXZZ= -255.5843 YYZZ= -104.1923 XXYZ= -1.2681 YYXZ= 1.7796 ZZXY= -3.6049 N-N= 4.911339191173D+02 E-N=-2.149107517815D+03 KE= 4.946822264230D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00529 0.00189 0.00176 2 C(13) -0.00005 -0.05604 -0.02000 -0.01869 3 H(1) 0.00000 0.00033 0.00012 0.00011 4 H(1) -0.00001 -0.02575 -0.00919 -0.00859 5 C(13) -0.00070 -0.78873 -0.28144 -0.26309 6 H(1) 0.00004 0.16735 0.05971 0.05582 7 C(13) 0.00032 0.36513 0.13029 0.12179 8 H(1) -0.00006 -0.27915 -0.09961 -0.09311 9 H(1) -0.00013 -0.56221 -0.20061 -0.18753 10 C(13) -0.00956 -10.75045 -3.83603 -3.58597 11 H(1) 0.00272 12.17597 4.34469 4.06147 12 C(13) 0.00447 5.02414 1.79274 1.67587 13 H(1) -0.00018 -0.79248 -0.28278 -0.26434 14 H(1) -0.00014 -0.60558 -0.21609 -0.20200 15 H(1) -0.00030 -1.35963 -0.48515 -0.45352 16 O(17) 0.00004 -0.02545 -0.00908 -0.00849 17 O(17) 0.00041 -0.25069 -0.08945 -0.08362 18 H(1) 0.00001 0.03174 0.01133 0.01059 19 O(17) 0.04005 -24.27963 -8.66358 -8.09881 20 O(17) 0.03836 -23.25537 -8.29809 -7.75715 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001176 -0.000536 -0.000641 2 Atom 0.001540 -0.000798 -0.000743 3 Atom 0.001441 -0.000651 -0.000790 4 Atom 0.000991 -0.000512 -0.000479 5 Atom 0.002282 -0.001249 -0.001033 6 Atom 0.002096 -0.001297 -0.000799 7 Atom 0.009028 -0.005053 -0.003975 8 Atom 0.008283 -0.003993 -0.004290 9 Atom 0.004922 -0.002210 -0.002713 10 Atom 0.010561 -0.005609 -0.004951 11 Atom 0.010385 0.000167 -0.010552 12 Atom -0.006837 -0.004823 0.011660 13 Atom -0.002614 -0.004436 0.007050 14 Atom 0.001155 -0.001392 0.000237 15 Atom -0.004210 -0.002030 0.006240 16 Atom 0.002185 -0.001029 -0.001157 17 Atom 0.001913 -0.000501 -0.001412 18 Atom 0.000988 -0.000183 -0.000805 19 Atom -0.549901 -0.779702 1.329603 20 Atom -1.072009 -1.438704 2.510713 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000721 -0.000508 -0.000178 2 Atom 0.000347 -0.000302 -0.000059 3 Atom 0.000584 0.000136 0.000020 4 Atom 0.000157 -0.000224 -0.000025 5 Atom 0.000293 -0.000685 -0.000048 6 Atom -0.000333 -0.001359 0.000112 7 Atom 0.002529 -0.004003 -0.001593 8 Atom 0.003709 0.002592 0.000788 9 Atom 0.004583 -0.003587 -0.001865 10 Atom -0.005301 -0.007622 0.004798 11 Atom -0.012187 -0.000766 0.000770 12 Atom 0.001816 0.000011 0.016247 13 Atom -0.000176 -0.004917 -0.000365 14 Atom -0.002770 -0.003407 0.002801 15 Atom -0.002213 -0.006027 0.009232 16 Atom -0.000671 0.000216 -0.000334 17 Atom -0.001778 -0.000465 0.000119 18 Atom -0.001062 -0.000150 0.000081 19 Atom -0.148261 0.719242 -0.287309 20 Atom -0.192558 1.355758 -0.522120 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.427 -0.152 -0.143 -0.3856 0.8929 -0.2327 1 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 0.1336 0.3036 0.9434 Bcc 0.0016 0.838 0.299 0.280 0.9130 0.3326 -0.2363 Baa -0.0009 -0.114 -0.041 -0.038 -0.1137 0.9703 0.2133 2 C(13) Bbb -0.0008 -0.105 -0.037 -0.035 0.1554 -0.1947 0.9685 Bcc 0.0016 0.219 0.078 0.073 0.9813 0.1433 -0.1286 Baa -0.0008 -0.435 -0.155 -0.145 -0.2274 0.7284 0.6463 3 H(1) Bbb -0.0008 -0.419 -0.150 -0.140 0.1209 -0.6374 0.7610 Bcc 0.0016 0.854 0.305 0.285 0.9663 0.2512 0.0569 Baa -0.0005 -0.282 -0.101 -0.094 -0.0834 0.9882 0.1287 4 H(1) Bbb -0.0005 -0.273 -0.098 -0.091 0.1584 -0.1144 0.9807 Bcc 0.0010 0.555 0.198 0.185 0.9838 0.1022 -0.1470 Baa -0.0013 -0.171 -0.061 -0.057 -0.0962 0.9925 -0.0755 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.1863 0.0924 0.9781 Bcc 0.0024 0.328 0.117 0.109 0.9778 0.0800 -0.1938 Baa -0.0014 -0.721 -0.257 -0.240 0.3397 0.6155 0.7112 6 H(1) Bbb -0.0013 -0.701 -0.250 -0.234 -0.1627 0.7832 -0.6001 Bcc 0.0027 1.422 0.507 0.474 0.9264 -0.0882 -0.3662 Baa -0.0062 -0.833 -0.297 -0.278 0.0322 0.7851 0.6186 7 C(13) Bbb -0.0045 -0.601 -0.215 -0.201 0.3288 -0.5928 0.7352 Bcc 0.0107 1.434 0.512 0.478 0.9438 0.1797 -0.2773 Baa -0.0050 -2.691 -0.960 -0.898 -0.2137 0.9439 -0.2517 8 H(1) Bbb -0.0048 -2.557 -0.912 -0.853 -0.2443 0.1978 0.9493 Bcc 0.0098 5.248 1.873 1.751 0.9459 0.2644 0.1883 Baa -0.0045 -2.389 -0.853 -0.797 -0.3394 0.9028 0.2639 9 H(1) Bbb -0.0041 -2.203 -0.786 -0.735 0.4134 -0.1089 0.9040 Bcc 0.0086 4.592 1.638 1.532 0.8449 0.4160 -0.3363 Baa -0.0102 -1.373 -0.490 -0.458 0.1081 -0.6534 0.7493 10 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 0.4810 0.6940 0.5358 Bcc 0.0158 2.122 0.757 0.708 0.8701 -0.3025 -0.3893 Baa -0.0106 -5.660 -2.020 -1.888 -0.0145 -0.0875 0.9961 11 H(1) Bbb -0.0079 -4.227 -1.508 -1.410 0.5547 0.8281 0.0808 Bcc 0.0185 9.887 3.528 3.298 0.8319 -0.5537 -0.0366 Baa -0.0151 -2.025 -0.722 -0.675 -0.1843 0.8401 -0.5102 12 C(13) Bbb -0.0066 -0.883 -0.315 -0.295 0.9823 0.1396 -0.1249 Bcc 0.0217 2.908 1.038 0.970 0.0337 0.5242 0.8509 Baa -0.0049 -2.605 -0.930 -0.869 0.7565 0.5652 0.3290 13 H(1) Bbb -0.0042 -2.259 -0.806 -0.753 -0.5277 0.8247 -0.2033 Bcc 0.0091 4.864 1.736 1.623 -0.3862 -0.0198 0.9222 Baa -0.0035 -1.876 -0.669 -0.626 0.1219 0.8453 -0.5203 14 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.7429 0.2699 0.6126 Bcc 0.0062 3.295 1.176 1.099 0.6582 -0.4612 -0.5951 Baa -0.0088 -4.675 -1.668 -1.559 -0.4632 0.6596 -0.5920 15 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 0.8261 0.5633 -0.0187 Bcc 0.0143 7.653 2.731 2.553 -0.3211 0.4977 0.8058 Baa -0.0015 0.105 0.038 0.035 0.0855 0.6941 0.7148 16 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.1998 -0.6909 0.6947 Bcc 0.0023 -0.169 -0.060 -0.057 0.9761 -0.2022 0.0796 Baa -0.0016 0.113 0.040 0.038 0.3851 0.5617 0.7323 17 O(17) Bbb -0.0013 0.097 0.035 0.032 0.2786 0.6857 -0.6725 Bcc 0.0029 -0.210 -0.075 -0.070 0.8798 -0.4630 -0.1076 Baa -0.0008 -0.438 -0.156 -0.146 0.3120 0.4102 0.8569 18 H(1) Bbb -0.0008 -0.430 -0.153 -0.143 0.4058 0.7580 -0.5107 Bcc 0.0016 0.868 0.310 0.289 0.8590 -0.5071 -0.0700 Baa -0.8579 62.077 22.151 20.707 0.5986 0.7957 -0.0923 19 O(17) Bbb -0.7580 54.851 19.572 18.296 0.7342 -0.5910 -0.3343 Bcc 1.6159 -116.928 -41.723 -39.003 0.3205 -0.1323 0.9379 Baa -1.5364 111.175 39.670 37.084 0.8435 0.4903 -0.2193 20 O(17) Bbb -1.4986 108.441 38.694 36.172 -0.4341 0.8628 0.2591 Bcc 3.0351 -219.616 -78.365 -73.256 0.3163 -0.1234 0.9406 --------------------------------------------------------------------------------- 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 -0.000371097 0.003245499 -0.002384709 2 6 0.001183909 0.000448596 0.000664928 3 1 0.000758719 0.001614126 0.003358973 4 1 0.003830347 -0.001110487 -0.000884934 5 6 -0.001542057 0.003141850 -0.003835613 6 1 0.000562561 -0.001426014 -0.002850446 7 6 -0.000252203 0.000845241 0.000484437 8 1 -0.000031041 0.001461470 0.003396834 9 1 -0.000759226 0.003072898 -0.001740924 10 6 0.004847775 -0.003609993 -0.000948516 11 1 -0.000267039 -0.002247585 0.002067852 12 6 -0.000626024 -0.000468586 -0.000886254 13 1 -0.000579294 0.002678668 -0.002892847 14 1 0.002151865 -0.002326531 -0.001705439 15 1 -0.003366314 -0.001929603 -0.000628665 16 8 0.011054915 0.007868372 0.008558131 17 8 -0.017079953 -0.007351882 -0.002820667 18 1 0.008895371 -0.007805044 -0.000600304 19 8 0.009323442 0.014712760 -0.000926304 20 8 -0.017734653 -0.010813755 0.004574467 ------------------------------------------------------------------- Cartesian Forces: Max 0.017734653 RMS 0.005346918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021212385 RMS 0.003928651 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 --- 0.00287 0.00366 0.00372 0.00462 0.00482 Eigenvalues --- 0.00569 0.01180 0.03184 0.03705 0.04210 Eigenvalues --- 0.04751 0.04922 0.05057 0.05577 0.05641 Eigenvalues --- 0.05674 0.05804 0.07474 0.08070 0.08933 Eigenvalues --- 0.12632 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16149 0.16806 Eigenvalues --- 0.19030 0.19558 0.22019 0.25000 0.25000 Eigenvalues --- 0.28861 0.29403 0.29443 0.30223 0.33804 Eigenvalues --- 0.33977 0.34003 0.34015 0.34036 0.34166 Eigenvalues --- 0.34211 0.34318 0.34322 0.34339 0.34677 Eigenvalues --- 0.36595 0.39765 0.52596 0.61567 RFO step: Lambda=-3.80209352D-03 EMin= 2.87471844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05003263 RMS(Int)= 0.00115793 Iteration 2 RMS(Cart)= 0.00123574 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06976 -0.00402 0.00000 -0.01162 -0.01162 2.05814 R2 2.07051 -0.00374 0.00000 -0.01082 -0.01082 2.05968 R3 2.06797 -0.00406 0.00000 -0.01170 -0.01170 2.05627 R4 2.89087 -0.00684 0.00000 -0.02292 -0.02292 2.86795 R5 2.07370 -0.00318 0.00000 -0.00926 -0.00926 2.06444 R6 2.90294 -0.00726 0.00000 -0.02483 -0.02483 2.87811 R7 2.71874 -0.00933 0.00000 -0.02323 -0.02323 2.69551 R8 2.07325 -0.00368 0.00000 -0.01071 -0.01071 2.06254 R9 2.07661 -0.00359 0.00000 -0.01050 -0.01050 2.06611 R10 2.89170 -0.00748 0.00000 -0.02511 -0.02511 2.86659 R11 2.06203 -0.00302 0.00000 -0.00861 -0.00861 2.05341 R12 2.87520 -0.00679 0.00000 -0.02220 -0.02220 2.85300 R13 2.80605 -0.00983 0.00000 -0.02857 -0.02857 2.77748 R14 2.07269 -0.00393 0.00000 -0.01141 -0.01141 2.06128 R15 2.06790 -0.00353 0.00000 -0.01016 -0.01016 2.05774 R16 2.06762 -0.00389 0.00000 -0.01121 -0.01121 2.05641 R17 2.76461 -0.01753 0.00000 -0.04741 -0.04741 2.71721 R18 1.84033 -0.01184 0.00000 -0.02234 -0.02234 1.81799 R19 2.49722 -0.02121 0.00000 -0.03424 -0.03424 2.46297 A1 1.88986 0.00051 0.00000 0.00225 0.00224 1.89210 A2 1.89494 0.00049 0.00000 0.00373 0.00373 1.89866 A3 1.91849 -0.00039 0.00000 -0.00247 -0.00248 1.91602 A4 1.89434 0.00065 0.00000 0.00407 0.00406 1.89840 A5 1.93421 -0.00082 0.00000 -0.00538 -0.00538 1.92882 A6 1.93099 -0.00038 0.00000 -0.00186 -0.00187 1.92913 A7 1.91668 0.00039 0.00000 0.00282 0.00279 1.91948 A8 1.94510 -0.00097 0.00000 -0.00545 -0.00545 1.93965 A9 1.81533 0.00081 0.00000 0.00545 0.00544 1.82077 A10 1.93986 0.00002 0.00000 -0.00354 -0.00354 1.93632 A11 1.88103 -0.00008 0.00000 0.00244 0.00242 1.88345 A12 1.96098 -0.00009 0.00000 -0.00084 -0.00083 1.96016 A13 1.88635 0.00099 0.00000 0.00581 0.00583 1.89218 A14 1.88372 0.00037 0.00000 -0.00270 -0.00273 1.88099 A15 2.03457 -0.00266 0.00000 -0.01359 -0.01361 2.02096 A16 1.86906 -0.00019 0.00000 0.00546 0.00544 1.87451 A17 1.89649 0.00072 0.00000 0.00430 0.00432 1.90081 A18 1.88727 0.00093 0.00000 0.00213 0.00206 1.88933 A19 1.94939 0.00048 0.00000 -0.00034 -0.00040 1.94899 A20 2.01811 -0.00172 0.00000 -0.01119 -0.01122 2.00689 A21 1.80281 0.00054 0.00000 0.00347 0.00349 1.80629 A22 1.94023 0.00032 0.00000 -0.00135 -0.00140 1.93883 A23 1.84179 -0.00001 0.00000 0.00779 0.00779 1.84957 A24 1.89706 0.00058 0.00000 0.00411 0.00413 1.90118 A25 1.93879 -0.00067 0.00000 -0.00419 -0.00420 1.93459 A26 1.92005 -0.00081 0.00000 -0.00552 -0.00553 1.91452 A27 1.91777 -0.00040 0.00000 -0.00179 -0.00180 1.91598 A28 1.90110 0.00062 0.00000 0.00251 0.00249 1.90359 A29 1.89817 0.00070 0.00000 0.00537 0.00537 1.90354 A30 1.88703 0.00063 0.00000 0.00399 0.00399 1.89101 A31 1.88593 -0.00284 0.00000 -0.01119 -0.01119 1.87474 A32 1.73813 -0.00048 0.00000 -0.00291 -0.00291 1.73522 A33 1.95751 -0.00387 0.00000 -0.01524 -0.01524 1.94227 D1 -1.11615 0.00021 0.00000 0.00282 0.00283 -1.11332 D2 1.04126 -0.00017 0.00000 -0.00348 -0.00348 1.03778 D3 -3.12521 -0.00029 0.00000 -0.00404 -0.00405 -3.12926 D4 3.07865 0.00034 0.00000 0.00502 0.00502 3.08367 D5 -1.04713 -0.00003 0.00000 -0.00128 -0.00129 -1.04842 D6 1.06959 -0.00016 0.00000 -0.00185 -0.00186 1.06773 D7 0.97651 0.00032 0.00000 0.00469 0.00469 0.98120 D8 3.13391 -0.00005 0.00000 -0.00161 -0.00161 3.13230 D9 -1.03256 -0.00018 0.00000 -0.00218 -0.00219 -1.03474 D10 1.04591 0.00030 0.00000 -0.00678 -0.00678 1.03913 D11 -0.96997 -0.00017 0.00000 -0.01476 -0.01475 -0.98472 D12 -3.09649 0.00016 0.00000 -0.00604 -0.00607 -3.10256 D13 -3.09308 0.00012 0.00000 -0.00958 -0.00957 -3.10265 D14 1.17422 -0.00035 0.00000 -0.01756 -0.01754 1.15669 D15 -0.95230 -0.00002 0.00000 -0.00884 -0.00885 -0.96116 D16 -0.98362 -0.00003 0.00000 -0.00954 -0.00954 -0.99315 D17 -2.99949 -0.00050 0.00000 -0.01752 -0.01751 -3.01700 D18 1.15717 -0.00017 0.00000 -0.00880 -0.00882 1.14834 D19 2.84334 0.00047 0.00000 0.00147 0.00148 2.84482 D20 0.80920 -0.00033 0.00000 -0.00543 -0.00544 0.80377 D21 -1.33377 -0.00024 0.00000 -0.00213 -0.00213 -1.33590 D22 -1.11253 -0.00005 0.00000 -0.02542 -0.02542 -1.13795 D23 1.12936 -0.00068 0.00000 -0.03760 -0.03759 1.09177 D24 -3.08396 -0.00052 0.00000 -0.03614 -0.03614 -3.12010 D25 1.02296 -0.00007 0.00000 -0.02398 -0.02399 0.99898 D26 -3.01833 -0.00070 0.00000 -0.03616 -0.03616 -3.05449 D27 -0.94847 -0.00054 0.00000 -0.03469 -0.03470 -0.98317 D28 3.04599 0.00058 0.00000 -0.01412 -0.01412 3.03187 D29 -0.99531 -0.00005 0.00000 -0.02630 -0.02629 -1.02160 D30 1.07456 0.00011 0.00000 -0.02484 -0.02484 1.04972 D31 0.89465 0.00009 0.00000 0.00407 0.00406 0.89871 D32 -1.21173 0.00028 0.00000 0.00732 0.00730 -1.20443 D33 2.99586 0.00026 0.00000 0.00691 0.00689 3.00275 D34 3.14104 -0.00045 0.00000 -0.00752 -0.00750 3.13354 D35 1.03466 -0.00026 0.00000 -0.00427 -0.00426 1.03040 D36 -1.04094 -0.00028 0.00000 -0.00468 -0.00467 -1.04561 D37 -1.12236 0.00005 0.00000 0.00360 0.00361 -1.11875 D38 3.05444 0.00025 0.00000 0.00685 0.00685 3.06129 D39 0.97885 0.00022 0.00000 0.00644 0.00644 0.98529 D40 2.87360 0.00085 0.00000 0.01787 0.01787 2.89147 D41 0.82501 0.00009 0.00000 0.01354 0.01355 0.83856 D42 -1.25746 -0.00057 0.00000 0.00879 0.00878 -1.24868 D43 -2.23691 0.00085 0.00000 0.10123 0.10123 -2.13568 Item Value Threshold Converged? Maximum Force 0.021212 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.235727 0.001800 NO RMS Displacement 0.050092 0.001200 NO Predicted change in Energy=-1.958465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.367043 -2.231411 0.775246 2 6 0 -2.587182 -1.388599 0.121497 3 1 0 -2.640629 -1.753363 -0.904200 4 1 0 -3.555228 -0.975002 0.396914 5 6 0 -1.501291 -0.336930 0.256045 6 1 0 -1.494464 0.064669 1.271981 7 6 0 -0.137554 -0.905283 -0.113847 8 1 0 -0.179263 -1.257444 -1.146081 9 1 0 0.044588 -1.776137 0.521631 10 6 0 1.035720 0.044735 0.034404 11 1 0 0.965401 0.880112 -0.656930 12 6 0 1.293418 0.525041 1.442319 13 1 0 1.355190 -0.316016 2.134135 14 1 0 0.487970 1.186547 1.757570 15 1 0 2.227451 1.082385 1.476066 16 8 0 -1.910035 0.707135 -0.625707 17 8 0 -1.172755 1.887893 -0.265514 18 1 0 -1.906813 2.482066 -0.082121 19 8 0 2.183942 -0.755768 -0.413965 20 8 0 3.226282 -0.005285 -0.635372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089120 0.000000 3 H 1.767461 1.089937 0.000000 4 H 1.770164 1.088132 1.770659 0.000000 5 C 2.146662 1.517653 2.156512 2.155374 0.000000 6 H 2.506017 2.151658 3.058545 2.468482 1.092453 7 C 2.742211 2.507919 2.758493 3.456332 1.523031 8 H 3.070259 2.724340 2.522452 3.722599 2.135664 9 H 2.467298 2.690075 3.040378 3.689992 2.128754 10 C 4.160347 3.897108 4.198771 4.716787 2.575115 11 H 4.778900 4.286472 4.472112 4.998812 2.898152 12 C 4.630550 4.523897 5.116053 5.181927 3.156048 13 H 4.401174 4.554497 5.221495 5.250181 3.418646 14 H 4.560537 4.331821 5.051359 4.782377 2.921082 15 H 5.708045 5.578648 6.115991 6.231917 4.172101 16 O 3.287336 2.325713 2.581739 2.565541 1.426404 17 O 4.413409 3.589677 3.977603 3.783010 2.308636 18 H 4.812874 3.935277 4.376432 3.859801 2.868020 19 O 4.929829 4.842604 4.950961 5.800316 3.768989 20 O 6.183103 6.023518 6.127699 6.927831 4.822298 6 7 8 9 10 6 H 0.000000 7 C 2.168532 0.000000 8 H 3.053647 1.091450 0.000000 9 H 2.514015 1.093341 1.760800 0.000000 10 C 2.816704 1.516933 2.136680 2.129626 0.000000 11 H 3.230570 2.167737 2.473594 3.048370 1.086619 12 C 2.830768 2.552481 3.470714 2.775368 1.509744 13 H 3.001459 2.762054 3.741744 2.539646 2.154315 14 H 2.329046 2.875628 3.853503 3.240623 2.138473 15 H 3.863943 3.474464 4.259429 3.721155 2.139002 16 O 2.046138 2.450220 2.669443 3.362078 3.090629 17 O 2.406561 2.982697 3.414025 3.940386 2.892152 18 H 2.801327 3.821704 4.254454 4.722793 3.822651 19 O 4.128705 2.345585 2.524364 2.548202 1.469780 20 O 5.091987 3.520991 3.664214 3.820701 2.291215 11 12 13 14 15 11 H 0.000000 12 C 2.154186 0.000000 13 H 3.061487 1.090780 0.000000 14 H 2.480253 1.088908 1.775265 0.000000 15 H 2.486636 1.088205 1.774661 1.765188 0.000000 16 O 2.880803 3.817328 4.396050 3.414714 4.655862 17 O 2.395943 3.294855 4.123837 2.709753 3.904273 18 H 3.338605 4.049116 4.835464 3.286003 4.634566 19 O 2.054258 2.424726 2.715332 3.371124 2.636839 20 O 2.428162 2.886868 3.356741 3.826877 2.576598 16 17 18 19 20 16 O 0.000000 17 O 1.437884 0.000000 18 H 1.856307 0.962038 0.000000 19 O 4.352650 4.275324 5.227616 0.000000 20 O 5.185497 4.803378 5.730765 1.303349 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 -2.369518 -2.211108 0.813797 2 6 0 -2.589252 -1.382506 0.141996 3 1 0 -2.641517 -1.769080 -0.875743 4 1 0 -3.557717 -0.963465 0.407533 5 6 0 -1.503843 -0.327830 0.255203 6 1 0 -1.498200 0.095346 1.262349 7 6 0 -0.139538 -0.903471 -0.101079 8 1 0 -0.180063 -1.277579 -1.125611 9 1 0 0.042227 -1.760511 0.553014 10 6 0 1.033273 0.049900 0.028086 11 1 0 0.963400 0.870318 -0.680979 12 6 0 1.289355 0.560211 1.425702 13 1 0 1.350682 -0.265879 2.135361 14 1 0 0.483366 1.228011 1.725944 15 1 0 2.223172 1.118472 1.448517 16 8 0 -1.912010 0.697051 -0.649035 17 8 0 -1.175487 1.885478 -0.313347 18 1 0 -1.909928 2.483172 -0.143423 19 8 0 2.182219 -0.759585 -0.401927 20 8 0 3.224544 -0.013634 -0.638215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6244506 0.9012422 0.7920885 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 497.2378759858 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 = 497.2257737441 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011105 0.002466 0.000995 Ang= 1.31 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) = -497.864592296 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000284261 -0.000114470 -0.000152776 2 6 -0.000092650 -0.000479698 0.000970884 3 1 -0.000064612 -0.000047315 -0.000013522 4 1 -0.000237176 -0.000273598 -0.000069218 5 6 -0.002850746 -0.000891798 -0.002623298 6 1 -0.000018973 -0.000379803 0.000291875 7 6 -0.000459486 0.000451196 0.000537479 8 1 -0.000373674 -0.000169263 0.000045001 9 1 0.000283974 -0.000049746 -0.000150210 10 6 0.001989562 -0.003791286 -0.000804168 11 1 0.000236178 -0.000156031 -0.000224188 12 6 0.000010375 0.000978117 0.000875791 13 1 0.000033270 -0.000044683 0.000118165 14 1 0.000683094 -0.000213346 0.000074340 15 1 -0.000068643 0.000000414 0.000279553 16 8 0.005463358 0.002746779 0.003148526 17 8 -0.006429340 -0.001712522 -0.002861959 18 1 0.001773504 0.001379232 0.000510480 19 8 0.002034599 0.006205237 -0.000037047 20 8 -0.001628352 -0.003437418 0.000084295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429340 RMS 0.001835301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007801303 RMS 0.001335529 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-03 DEPred=-1.96D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2210D-01 Trust test= 9.52D-01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00372 0.00374 0.00467 0.00482 Eigenvalues --- 0.00569 0.01178 0.03256 0.03786 0.04232 Eigenvalues --- 0.04805 0.04935 0.05100 0.05613 0.05685 Eigenvalues --- 0.05705 0.05841 0.07434 0.07949 0.08792 Eigenvalues --- 0.12548 0.15663 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.16161 0.16719 Eigenvalues --- 0.18997 0.19470 0.22009 0.23559 0.25076 Eigenvalues --- 0.28994 0.29397 0.29931 0.31043 0.33808 Eigenvalues --- 0.33929 0.33991 0.34021 0.34128 0.34192 Eigenvalues --- 0.34272 0.34295 0.34332 0.34645 0.35241 Eigenvalues --- 0.37130 0.42046 0.52664 0.58869 RFO step: Lambda=-7.62053748D-04 EMin= 2.89567378D-03 Quartic linear search produced a step of -0.04134. Iteration 1 RMS(Cart)= 0.04239092 RMS(Int)= 0.00060031 Iteration 2 RMS(Cart)= 0.00082853 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00006 0.00048 -0.00303 -0.00255 2.05559 R2 2.05968 0.00003 0.00045 -0.00258 -0.00213 2.05755 R3 2.05627 0.00009 0.00048 -0.00263 -0.00215 2.05412 R4 2.86795 0.00105 0.00095 -0.00223 -0.00128 2.86667 R5 2.06444 0.00013 0.00038 -0.00191 -0.00153 2.06291 R6 2.87811 0.00234 0.00103 0.00164 0.00266 2.88078 R7 2.69551 0.00105 0.00096 -0.00320 -0.00224 2.69327 R8 2.06254 0.00003 0.00044 -0.00257 -0.00212 2.06042 R9 2.06611 0.00000 0.00043 -0.00258 -0.00215 2.06397 R10 2.86659 0.00229 0.00104 0.00126 0.00230 2.86889 R11 2.05341 0.00001 0.00036 -0.00210 -0.00175 2.05166 R12 2.85300 0.00160 0.00092 -0.00041 0.00050 2.85351 R13 2.77748 -0.00120 0.00118 -0.01042 -0.00924 2.76825 R14 2.06128 0.00011 0.00047 -0.00250 -0.00203 2.05925 R15 2.05774 -0.00061 0.00042 -0.00421 -0.00379 2.05395 R16 2.05641 -0.00005 0.00046 -0.00290 -0.00244 2.05397 R17 2.71721 -0.00325 0.00196 -0.02017 -0.01821 2.69900 R18 1.81799 -0.00041 0.00092 -0.00623 -0.00531 1.81268 R19 2.46297 -0.00330 0.00142 -0.01354 -0.01213 2.45084 A1 1.89210 -0.00021 -0.00009 -0.00100 -0.00109 1.89102 A2 1.89866 -0.00035 -0.00015 -0.00050 -0.00066 1.89801 A3 1.91602 0.00040 0.00010 0.00198 0.00208 1.91810 A4 1.89840 -0.00023 -0.00017 -0.00072 -0.00089 1.89751 A5 1.92882 -0.00007 0.00022 -0.00210 -0.00188 1.92694 A6 1.92913 0.00043 0.00008 0.00227 0.00235 1.93148 A7 1.91948 -0.00009 -0.00012 -0.00668 -0.00682 1.91265 A8 1.93965 -0.00072 0.00023 -0.00558 -0.00538 1.93427 A9 1.82077 -0.00018 -0.00022 0.00177 0.00157 1.82234 A10 1.93632 0.00001 0.00015 -0.00245 -0.00237 1.93396 A11 1.88345 -0.00012 -0.00010 0.00368 0.00358 1.88702 A12 1.96016 0.00109 0.00003 0.00952 0.00955 1.96971 A13 1.89218 -0.00164 -0.00024 -0.00547 -0.00577 1.88641 A14 1.88099 -0.00077 0.00011 -0.00253 -0.00240 1.87859 A15 2.02096 0.00395 0.00056 0.01564 0.01619 2.03715 A16 1.87451 0.00050 -0.00023 -0.00318 -0.00343 1.87108 A17 1.90081 -0.00066 -0.00018 0.00162 0.00143 1.90224 A18 1.88933 -0.00156 -0.00009 -0.00732 -0.00740 1.88193 A19 1.94899 -0.00027 0.00002 -0.00138 -0.00136 1.94763 A20 2.00689 0.00030 0.00046 0.00077 0.00123 2.00812 A21 1.80629 0.00057 -0.00014 0.00564 0.00550 1.81179 A22 1.93883 0.00011 0.00006 -0.00038 -0.00032 1.93851 A23 1.84957 -0.00028 -0.00032 -0.00423 -0.00455 1.84502 A24 1.90118 -0.00047 -0.00017 -0.00046 -0.00065 1.90053 A25 1.93459 -0.00004 0.00017 -0.00134 -0.00117 1.93343 A26 1.91452 0.00044 0.00023 0.00147 0.00170 1.91622 A27 1.91598 0.00030 0.00007 0.00119 0.00127 1.91724 A28 1.90359 -0.00017 -0.00010 -0.00006 -0.00016 1.90343 A29 1.90354 -0.00019 -0.00022 -0.00022 -0.00044 1.90310 A30 1.89101 -0.00036 -0.00016 -0.00105 -0.00122 1.88979 A31 1.87474 0.00780 0.00046 0.02705 0.02751 1.90225 A32 1.73522 0.00412 0.00012 0.02384 0.02396 1.75918 A33 1.94227 0.00469 0.00063 0.01414 0.01477 1.95704 D1 -1.11332 0.00004 -0.00012 0.00348 0.00335 -1.10997 D2 1.03778 -0.00050 0.00014 -0.00816 -0.00800 1.02978 D3 -3.12926 0.00031 0.00017 0.00134 0.00150 -3.12775 D4 3.08367 0.00009 -0.00021 0.00477 0.00455 3.08822 D5 -1.04842 -0.00045 0.00005 -0.00687 -0.00680 -1.05522 D6 1.06773 0.00036 0.00008 0.00263 0.00271 1.07044 D7 0.98120 0.00014 -0.00019 0.00556 0.00536 0.98656 D8 3.13230 -0.00040 0.00007 -0.00607 -0.00599 3.12631 D9 -1.03474 0.00041 0.00009 0.00342 0.00352 -1.03122 D10 1.03913 -0.00009 0.00028 0.03418 0.03446 1.07359 D11 -0.98472 0.00058 0.00061 0.04209 0.04269 -0.94203 D12 -3.10256 0.00054 0.00025 0.04304 0.04327 -3.05929 D13 -3.10265 -0.00070 0.00040 0.01997 0.02038 -3.08227 D14 1.15669 -0.00003 0.00073 0.02788 0.02860 1.18529 D15 -0.96116 -0.00007 0.00037 0.02883 0.02919 -0.93197 D16 -0.99315 -0.00009 0.00039 0.02953 0.02995 -0.96321 D17 -3.01700 0.00058 0.00072 0.03744 0.03817 -2.97883 D18 1.14834 0.00055 0.00036 0.03839 0.03875 1.18710 D19 2.84482 -0.00037 -0.00006 -0.03380 -0.03387 2.81094 D20 0.80377 -0.00012 0.00022 -0.02869 -0.02845 0.77531 D21 -1.33590 -0.00076 0.00009 -0.03431 -0.03422 -1.37012 D22 -1.13795 0.00009 0.00105 0.00519 0.00622 -1.13174 D23 1.09177 0.00026 0.00155 0.00409 0.00562 1.09738 D24 -3.12010 0.00022 0.00149 0.00767 0.00914 -3.11096 D25 0.99898 0.00022 0.00099 0.01040 0.01141 1.01038 D26 -3.05449 0.00040 0.00149 0.00930 0.01080 -3.04368 D27 -0.98317 0.00036 0.00143 0.01288 0.01433 -0.96884 D28 3.03187 -0.00040 0.00058 0.00350 0.00409 3.03596 D29 -1.02160 -0.00022 0.00109 0.00239 0.00349 -1.01811 D30 1.04972 -0.00026 0.00103 0.00597 0.00701 1.05673 D31 0.89871 0.00020 -0.00017 -0.00206 -0.00222 0.89649 D32 -1.20443 0.00015 -0.00030 -0.00208 -0.00238 -1.20682 D33 3.00275 0.00014 -0.00028 -0.00241 -0.00270 3.00005 D34 3.13354 0.00018 0.00031 -0.00366 -0.00335 3.13019 D35 1.03040 0.00013 0.00018 -0.00369 -0.00351 1.02689 D36 -1.04561 0.00012 0.00019 -0.00402 -0.00383 -1.04943 D37 -1.11875 -0.00037 -0.00015 -0.00930 -0.00945 -1.12820 D38 3.06129 -0.00042 -0.00028 -0.00933 -0.00961 3.05168 D39 0.98529 -0.00044 -0.00027 -0.00966 -0.00992 0.97537 D40 2.89147 -0.00018 -0.00074 0.00530 0.00456 2.89603 D41 0.83856 -0.00001 -0.00056 0.00610 0.00555 0.84411 D42 -1.24868 0.00025 -0.00036 0.00915 0.00878 -1.23989 D43 -2.13568 0.00015 -0.00418 0.05863 0.05445 -2.08123 Item Value Threshold Converged? Maximum Force 0.007801 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.199896 0.001800 NO RMS Displacement 0.042164 0.001200 NO Predicted change in Energy=-3.919130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.340367 -2.212523 0.801372 2 6 0 -2.576082 -1.385081 0.135774 3 1 0 -2.631869 -1.768825 -0.881640 4 1 0 -3.547445 -0.981738 0.410236 5 6 0 -1.503981 -0.316945 0.240143 6 1 0 -1.496311 0.096371 1.250489 7 6 0 -0.136502 -0.884276 -0.123251 8 1 0 -0.176679 -1.228285 -1.157105 9 1 0 0.034415 -1.762582 0.503067 10 6 0 1.053540 0.043636 0.042751 11 1 0 0.997648 0.890159 -0.634749 12 6 0 1.317729 0.497870 1.458380 13 1 0 1.361462 -0.354398 2.136014 14 1 0 0.527038 1.169241 1.783076 15 1 0 2.261296 1.035487 1.503461 16 8 0 -1.934275 0.706103 -0.653986 17 8 0 -1.265739 1.924050 -0.322997 18 1 0 -2.012594 2.486092 -0.107513 19 8 0 2.189385 -0.758685 -0.417732 20 8 0 3.247034 -0.036329 -0.621718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087770 0.000000 3 H 1.764759 1.088809 0.000000 4 H 1.767727 1.086996 1.768256 0.000000 5 C 2.146564 1.516974 2.153715 2.155603 0.000000 6 H 2.499026 2.145506 3.051954 2.464851 1.091644 7 C 2.734262 2.503887 2.753986 3.453786 1.524441 8 H 3.079919 2.730066 2.529035 3.725507 2.131801 9 H 2.435369 2.663101 3.004417 3.667159 2.127359 10 C 4.145402 3.901800 4.209721 4.728159 2.590346 11 H 4.778223 4.306038 4.506056 5.025321 2.912161 12 C 4.599952 4.522892 5.119856 5.192086 3.179633 13 H 4.351716 4.535143 5.201301 5.241109 3.436057 14 H 4.541154 4.343676 5.070664 4.807578 2.952020 15 H 5.676073 5.579422 6.123393 6.245463 4.195516 16 O 3.286542 2.325659 2.581421 2.565870 1.425219 17 O 4.419307 3.588568 3.976899 3.766619 2.322918 18 H 4.796925 3.919526 4.368878 3.827489 2.869942 19 O 4.911060 4.838225 4.947735 5.800560 3.777418 20 O 6.162796 6.025081 6.134378 6.937122 4.836702 6 7 8 9 10 6 H 0.000000 7 C 2.167467 0.000000 8 H 3.048385 1.090326 0.000000 9 H 2.521403 1.092203 1.756760 0.000000 10 C 2.821905 1.518149 2.137961 2.124366 0.000000 11 H 3.225531 2.167151 2.477842 3.042939 1.085694 12 C 2.850130 2.554735 3.471834 2.769326 1.510010 13 H 3.025593 2.762054 3.738207 2.531907 2.152904 14 H 2.351306 2.879462 3.858499 3.236771 2.138439 15 H 3.881436 3.475790 4.259929 3.713352 2.139186 16 O 2.047098 2.458247 2.661603 3.362874 3.138685 17 O 2.422691 3.033443 3.437878 3.995503 3.008119 18 H 2.796691 3.857376 4.274204 4.755448 3.922925 19 O 4.135026 2.347817 2.522986 2.549427 1.464892 20 O 5.101185 3.523606 3.664588 3.816544 2.293323 11 12 13 14 15 11 H 0.000000 12 C 2.153494 0.000000 13 H 3.059152 1.089706 0.000000 14 H 2.478959 1.086903 1.772654 0.000000 15 H 2.487945 1.086915 1.772457 1.761740 0.000000 16 O 2.937757 3.883424 4.446419 3.494543 4.729259 17 O 2.507795 3.446969 4.259136 2.866937 4.070070 18 H 3.447685 4.182833 4.948337 3.429016 4.792246 19 O 2.045977 2.420437 2.714870 3.365093 2.629678 20 O 2.432753 2.886935 3.355836 3.825547 2.576209 16 17 18 19 20 16 O 0.000000 17 O 1.428247 0.000000 18 H 1.863633 0.959227 0.000000 19 O 4.382465 4.375377 5.318030 0.000000 20 O 5.234330 4.929243 5.855826 1.296931 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 -2.288948 -2.261277 0.797400 2 6 0 -2.545305 -1.432443 0.141230 3 1 0 -2.601154 -1.807837 -0.879291 4 1 0 -3.522182 -1.050366 0.426341 5 6 0 -1.493112 -0.344915 0.247911 6 1 0 -1.485986 0.059186 1.261982 7 6 0 -0.117711 -0.882519 -0.130471 8 1 0 -0.158835 -1.217736 -1.167172 9 1 0 0.074548 -1.763089 0.486408 10 6 0 1.055531 0.066517 0.035694 11 1 0 0.978508 0.917990 -0.633480 12 6 0 1.321294 0.512735 1.453576 13 1 0 1.386273 -0.344717 2.122914 14 1 0 0.520287 1.165788 1.790127 15 1 0 2.254703 1.067939 1.496946 16 8 0 -1.949418 0.677840 -0.633568 17 8 0 -1.301919 1.905315 -0.296016 18 1 0 -2.057804 2.450908 -0.069998 19 8 0 2.203137 -0.709582 -0.440311 20 8 0 3.245250 0.034796 -0.645082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5981323 0.8842689 0.7800224 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 495.4270647569 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 = 495.4150190516 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.011999 -0.002862 -0.009350 Ang= -1.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864738818 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058015 -0.000646233 0.000435208 2 6 -0.000186688 -0.000311502 0.000047294 3 1 -0.000252553 -0.000422442 -0.000791446 4 1 -0.000763467 0.000245100 0.000085829 5 6 -0.000584836 0.000464772 0.000329586 6 1 0.000172562 0.000621358 0.000785033 7 6 0.000406434 0.000256628 0.000106238 8 1 0.000033368 -0.000256344 -0.000828105 9 1 0.000095207 -0.000750681 0.000292473 10 6 -0.000085214 -0.000522582 -0.000577780 11 1 -0.000543702 0.001392764 -0.000632678 12 6 -0.000273356 0.000248552 0.000052767 13 1 -0.000015337 -0.000544144 0.000614451 14 1 -0.000757186 0.000734202 0.000451693 15 1 0.000654859 0.000438992 0.000133909 16 8 0.000570571 0.000643742 -0.000315931 17 8 0.002957567 -0.002541257 -0.000620014 18 1 -0.001938308 0.001313579 0.000819635 19 8 -0.001213588 -0.001294037 -0.000042749 20 8 0.001665654 0.000929532 -0.000345414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957567 RMS 0.000827897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003286004 RMS 0.000870524 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= -1.47D-04 DEPred=-3.92D-04 R= 3.74D-01 Trust test= 3.74D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00372 0.00378 0.00426 0.00482 Eigenvalues --- 0.00569 0.01334 0.03203 0.03721 0.04415 Eigenvalues --- 0.04803 0.04902 0.05072 0.05603 0.05686 Eigenvalues --- 0.05696 0.05828 0.07445 0.07960 0.08950 Eigenvalues --- 0.12683 0.14170 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.16641 0.17024 Eigenvalues --- 0.19014 0.19763 0.22135 0.24414 0.27856 Eigenvalues --- 0.29177 0.29650 0.29782 0.30876 0.33825 Eigenvalues --- 0.33989 0.34021 0.34066 0.34175 0.34195 Eigenvalues --- 0.34281 0.34331 0.34341 0.34684 0.36910 Eigenvalues --- 0.37146 0.43082 0.53953 0.59148 RFO step: Lambda=-2.37671228D-04 EMin= 3.19418958D-03 Quartic linear search produced a step of -0.38726. Iteration 1 RMS(Cart)= 0.05326526 RMS(Int)= 0.00071645 Iteration 2 RMS(Cart)= 0.00110081 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05559 0.00077 0.00099 -0.00014 0.00084 2.05643 R2 2.05755 0.00090 0.00083 0.00035 0.00117 2.05872 R3 2.05412 0.00079 0.00083 0.00016 0.00100 2.05512 R4 2.86667 0.00162 0.00050 0.00287 0.00336 2.87003 R5 2.06291 0.00096 0.00059 0.00084 0.00143 2.06434 R6 2.88078 -0.00008 -0.00103 0.00212 0.00109 2.88187 R7 2.69327 -0.00082 0.00087 -0.00225 -0.00138 2.69189 R8 2.06042 0.00086 0.00082 0.00029 0.00112 2.06153 R9 2.06397 0.00079 0.00083 0.00015 0.00098 2.06494 R10 2.86889 0.00037 -0.00089 0.00279 0.00190 2.87079 R11 2.05166 0.00151 0.00068 0.00157 0.00225 2.05391 R12 2.85351 0.00137 -0.00019 0.00347 0.00327 2.85678 R13 2.76825 0.00067 0.00358 -0.00445 -0.00087 2.76737 R14 2.05925 0.00081 0.00079 0.00027 0.00105 2.06030 R15 2.05395 0.00114 0.00147 -0.00037 0.00109 2.05504 R16 2.05397 0.00079 0.00094 -0.00005 0.00090 2.05487 R17 2.69900 -0.00053 0.00705 -0.01211 -0.00505 2.69394 R18 1.81268 0.00246 0.00206 -0.00036 0.00170 1.81438 R19 2.45084 0.00193 0.00470 -0.00562 -0.00093 2.44992 A1 1.89102 -0.00017 0.00042 -0.00116 -0.00074 1.89028 A2 1.89801 -0.00008 0.00025 -0.00081 -0.00055 1.89745 A3 1.91810 0.00014 -0.00081 0.00206 0.00125 1.91935 A4 1.89751 -0.00021 0.00034 -0.00167 -0.00133 1.89618 A5 1.92694 0.00028 0.00073 -0.00010 0.00062 1.92756 A6 1.93148 0.00003 -0.00091 0.00158 0.00067 1.93215 A7 1.91265 -0.00032 0.00264 -0.00015 0.00251 1.91516 A8 1.93427 0.00149 0.00208 0.00290 0.00500 1.93927 A9 1.82234 0.00116 -0.00061 0.00627 0.00567 1.82801 A10 1.93396 -0.00017 0.00092 -0.00366 -0.00274 1.93121 A11 1.88702 0.00024 -0.00139 -0.00117 -0.00259 1.88443 A12 1.96971 -0.00233 -0.00370 -0.00369 -0.00741 1.96230 A13 1.88641 0.00111 0.00223 -0.00313 -0.00089 1.88552 A14 1.87859 0.00087 0.00093 0.00220 0.00313 1.88172 A15 2.03715 -0.00321 -0.00627 0.00174 -0.00453 2.03262 A16 1.87108 -0.00051 0.00133 -0.00112 0.00021 1.87129 A17 1.90224 0.00060 -0.00055 -0.00068 -0.00124 1.90100 A18 1.88193 0.00130 0.00287 0.00083 0.00370 1.88563 A19 1.94763 0.00004 0.00053 -0.00293 -0.00241 1.94522 A20 2.00812 -0.00025 -0.00048 -0.00013 -0.00062 2.00750 A21 1.81179 -0.00011 -0.00213 0.00453 0.00240 1.81419 A22 1.93851 -0.00023 0.00012 -0.00292 -0.00280 1.93571 A23 1.84502 0.00010 0.00176 -0.00053 0.00124 1.84626 A24 1.90053 0.00052 0.00025 0.00271 0.00297 1.90350 A25 1.93343 0.00015 0.00045 -0.00008 0.00038 1.93380 A26 1.91622 0.00012 -0.00066 0.00160 0.00094 1.91716 A27 1.91724 0.00011 -0.00049 0.00130 0.00081 1.91805 A28 1.90343 -0.00015 0.00006 -0.00078 -0.00072 1.90271 A29 1.90310 -0.00010 0.00017 -0.00057 -0.00040 1.90270 A30 1.88979 -0.00014 0.00047 -0.00154 -0.00107 1.88872 A31 1.90225 -0.00329 -0.01065 0.01088 0.00023 1.90247 A32 1.75918 -0.00011 -0.00928 0.01556 0.00629 1.76546 A33 1.95704 0.00043 -0.00572 0.01121 0.00549 1.96253 D1 -1.10997 0.00008 -0.00130 0.00282 0.00153 -1.10844 D2 1.02978 0.00064 0.00310 0.00004 0.00313 1.03291 D3 -3.12775 -0.00065 -0.00058 0.00099 0.00041 -3.12734 D4 3.08822 0.00003 -0.00176 0.00302 0.00126 3.08948 D5 -1.05522 0.00059 0.00263 0.00024 0.00286 -1.05235 D6 1.07044 -0.00070 -0.00105 0.00119 0.00015 1.07058 D7 0.98656 0.00009 -0.00207 0.00415 0.00208 0.98864 D8 3.12631 0.00065 0.00232 0.00137 0.00368 3.12999 D9 -1.03122 -0.00064 -0.00136 0.00232 0.00097 -1.03026 D10 1.07359 0.00026 -0.01335 -0.04043 -0.05379 1.01980 D11 -0.94203 -0.00015 -0.01653 -0.03866 -0.05519 -0.99722 D12 -3.05929 -0.00035 -0.01676 -0.04264 -0.05939 -3.11868 D13 -3.08227 0.00076 -0.00789 -0.04114 -0.04905 -3.13132 D14 1.18529 0.00034 -0.01108 -0.03936 -0.05045 1.13484 D15 -0.93197 0.00014 -0.01130 -0.04335 -0.05465 -0.98662 D16 -0.96321 -0.00069 -0.01160 -0.04790 -0.05949 -1.02270 D17 -2.97883 -0.00110 -0.01478 -0.04612 -0.06089 -3.03972 D18 1.18710 -0.00130 -0.01501 -0.05010 -0.06509 1.12200 D19 2.81094 0.00048 0.01312 0.02185 0.03498 2.84592 D20 0.77531 0.00016 0.01102 0.01945 0.03047 0.80578 D21 -1.37012 0.00175 0.01325 0.02737 0.04061 -1.32951 D22 -1.13174 0.00024 -0.00241 -0.00293 -0.00533 -1.13706 D23 1.09738 -0.00026 -0.00217 -0.00975 -0.01192 1.08546 D24 -3.11096 0.00017 -0.00354 -0.00346 -0.00699 -3.11795 D25 1.01038 -0.00014 -0.00442 -0.00640 -0.01082 0.99956 D26 -3.04368 -0.00065 -0.00418 -0.01323 -0.01741 -3.06110 D27 -0.96884 -0.00022 -0.00555 -0.00693 -0.01249 -0.98133 D28 3.03596 0.00027 -0.00158 -0.00764 -0.00923 3.02673 D29 -1.01811 -0.00023 -0.00135 -0.01447 -0.01582 -1.03393 D30 1.05673 0.00020 -0.00272 -0.00817 -0.01089 1.04584 D31 0.89649 0.00011 0.00086 0.00188 0.00274 0.89923 D32 -1.20682 0.00013 0.00092 0.00186 0.00278 -1.20404 D33 3.00005 0.00016 0.00104 0.00197 0.00302 3.00307 D34 3.13019 -0.00025 0.00130 -0.00492 -0.00362 3.12657 D35 1.02689 -0.00024 0.00136 -0.00495 -0.00359 1.02330 D36 -1.04943 -0.00021 0.00148 -0.00483 -0.00335 -1.05278 D37 -1.12820 0.00004 0.00366 -0.00561 -0.00195 -1.13015 D38 3.05168 0.00006 0.00372 -0.00564 -0.00192 3.04977 D39 0.97537 0.00009 0.00384 -0.00552 -0.00168 0.97369 D40 2.89603 0.00005 -0.00177 0.00040 -0.00137 2.89466 D41 0.84411 0.00001 -0.00215 0.00189 -0.00026 0.84385 D42 -1.23989 -0.00004 -0.00340 0.00421 0.00081 -1.23908 D43 -2.08123 0.00051 -0.02109 0.07179 0.05071 -2.03052 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.209932 0.001800 NO RMS Displacement 0.053415 0.001200 NO Predicted change in Energy=-1.681109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.378303 -2.239231 0.755016 2 6 0 -2.592106 -1.392218 0.106116 3 1 0 -2.636579 -1.751129 -0.921532 4 1 0 -3.563771 -0.983852 0.374091 5 6 0 -1.507826 -0.339045 0.253676 6 1 0 -1.508600 0.050594 1.274223 7 6 0 -0.138379 -0.906652 -0.104260 8 1 0 -0.182391 -1.272668 -1.131000 9 1 0 0.044111 -1.770523 0.539528 10 6 0 1.042818 0.038977 0.031357 11 1 0 0.974258 0.864187 -0.672662 12 6 0 1.299050 0.545160 1.432602 13 1 0 1.352404 -0.283014 2.139679 14 1 0 0.499407 1.217639 1.734195 15 1 0 2.235848 1.096520 1.461369 16 8 0 -1.904661 0.714379 -0.619239 17 8 0 -1.189401 1.898062 -0.273476 18 1 0 -1.906030 2.473846 0.003579 19 8 0 2.188349 -0.762421 -0.404623 20 8 0 3.239507 -0.039268 -0.634566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088217 0.000000 3 H 1.765152 1.089429 0.000000 4 H 1.768167 1.087523 1.768344 0.000000 5 C 2.149367 1.518753 2.156195 2.158052 0.000000 6 H 2.503849 2.149457 3.056122 2.470636 1.092400 7 C 2.744336 2.510142 2.760811 3.459493 1.525018 8 H 3.051775 2.711361 2.509151 3.712472 2.132078 9 H 2.476734 2.698259 3.053059 3.696354 2.130574 10 C 4.173485 3.907247 4.201242 4.731205 2.588070 11 H 4.786348 4.291481 4.465417 5.010453 2.909743 12 C 4.662068 4.544678 5.128749 5.206280 3.170211 13 H 4.434214 4.574371 5.238163 5.270412 3.426523 14 H 4.603255 4.361130 5.069603 4.817246 2.940100 15 H 5.737296 5.598185 6.125999 6.256653 4.187418 16 O 3.291918 2.331624 2.589558 2.573585 1.424486 17 O 4.425888 3.596890 3.978806 3.789777 2.320331 18 H 4.795915 3.927807 4.386337 3.852410 2.851924 19 O 4.937615 4.848737 4.952238 5.808813 3.778136 20 O 6.191168 6.032147 6.127087 6.942205 4.839008 6 7 8 9 10 6 H 0.000000 7 C 2.166574 0.000000 8 H 3.048762 1.090916 0.000000 9 H 2.503429 1.092721 1.757790 0.000000 10 C 2.838060 1.519155 2.138368 2.128366 0.000000 11 H 3.258355 2.167236 2.472662 3.045698 1.086883 12 C 2.855272 2.556542 3.474366 2.781158 1.511742 13 H 3.007599 2.765252 3.745977 2.546526 2.155120 14 H 2.367628 2.880851 3.856918 3.250175 2.141074 15 H 3.892285 3.478628 4.263955 3.724707 2.141648 16 O 2.045159 2.452080 2.678893 3.363806 3.093068 17 O 2.431132 2.999951 3.435542 3.954876 2.920945 18 H 2.764894 3.816279 4.277215 4.701591 3.824273 19 O 4.140888 2.350464 2.531478 2.550578 1.464432 20 O 5.118210 3.527561 3.671118 3.819201 2.296741 11 12 13 14 15 11 H 0.000000 12 C 2.153928 0.000000 13 H 3.060772 1.090264 0.000000 14 H 2.478583 1.087481 1.773127 0.000000 15 H 2.489915 1.087390 1.773046 1.761912 0.000000 16 O 2.883309 3.808208 4.383479 3.401686 4.649600 17 O 2.430981 3.306574 4.128096 2.710312 3.922306 18 H 3.368139 4.004307 4.772902 3.218574 4.601884 19 O 2.047368 2.424050 2.720682 3.368636 2.634359 20 O 2.439064 2.894842 3.364075 3.833926 2.586559 16 17 18 19 20 16 O 0.000000 17 O 1.425572 0.000000 18 H 1.866449 0.960127 0.000000 19 O 4.356573 4.301693 5.234882 0.000000 20 O 5.199103 4.847562 5.761902 1.296440 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 -2.369629 -2.219496 0.823700 2 6 0 -2.587824 -1.395782 0.146868 3 1 0 -2.630305 -1.789070 -0.868206 4 1 0 -3.561652 -0.983808 0.401120 5 6 0 -1.509117 -0.332572 0.259059 6 1 0 -1.512043 0.090951 1.266014 7 6 0 -0.136666 -0.904608 -0.079811 8 1 0 -0.178650 -1.304964 -1.093739 9 1 0 0.050305 -1.745505 0.592478 10 6 0 1.039522 0.051231 0.024031 11 1 0 0.966689 0.852076 -0.707171 12 6 0 1.292949 0.605309 1.407555 13 1 0 1.350592 -0.198476 2.141914 14 1 0 0.489747 1.283274 1.686565 15 1 0 2.226829 1.162247 1.417804 16 8 0 -1.911407 0.688983 -0.648547 17 8 0 -1.202422 1.887311 -0.342596 18 1 0 -1.922099 2.468253 -0.084886 19 8 0 2.189300 -0.758250 -0.385008 20 8 0 3.236658 -0.037662 -0.639075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6163937 0.8972904 0.7865194 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 496.8084532801 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 = 496.7963333899 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.019492 0.002921 0.007901 Ang= 2.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864856611 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000264836 -0.000263194 0.000338799 2 6 0.000313070 0.000546318 -0.000343851 3 1 -0.000091447 -0.000134827 -0.000426750 4 1 -0.000407386 0.000233399 0.000132473 5 6 0.000764468 0.000466851 0.000788680 6 1 0.000059855 0.000067010 0.000783143 7 6 0.000310372 -0.000389160 -0.000142791 8 1 0.000217798 -0.000192931 -0.000525701 9 1 -0.000019623 -0.000464416 0.000225892 10 6 0.000058364 0.001014664 -0.000092370 11 1 -0.000137008 0.000363534 -0.000104637 12 6 0.000039495 -0.000115385 0.000177748 13 1 0.000102794 -0.000354821 0.000370083 14 1 -0.000312930 0.000169620 0.000012938 15 1 0.000520923 0.000151935 -0.000005285 16 8 -0.001467374 -0.000045243 -0.001442973 17 8 0.001698340 -0.000697040 -0.000273801 18 1 -0.001593038 0.000681715 0.000504804 19 8 -0.001672583 -0.002700904 0.000228745 20 8 0.001351074 0.001662877 -0.000205146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700904 RMS 0.000728234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058592 RMS 0.000470316 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= -1.18D-04 DEPred=-1.68D-04 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7696D-01 Trust test= 7.01D-01 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00339 0.00372 0.00397 0.00435 0.00482 Eigenvalues --- 0.00569 0.01395 0.03240 0.03813 0.04383 Eigenvalues --- 0.04811 0.05042 0.05322 0.05605 0.05682 Eigenvalues --- 0.05686 0.05821 0.07743 0.07937 0.08913 Eigenvalues --- 0.12656 0.15568 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16100 0.16939 0.17966 Eigenvalues --- 0.19259 0.19758 0.22808 0.25040 0.27529 Eigenvalues --- 0.28947 0.29352 0.30181 0.31176 0.33824 Eigenvalues --- 0.33994 0.34021 0.34115 0.34187 0.34244 Eigenvalues --- 0.34292 0.34333 0.34390 0.34665 0.35547 Eigenvalues --- 0.37327 0.43457 0.53599 0.60169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.07541038D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67228 0.32772 Iteration 1 RMS(Cart)= 0.02611301 RMS(Int)= 0.00019750 Iteration 2 RMS(Cart)= 0.00029857 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 0.00046 -0.00028 0.00142 0.00115 2.05758 R2 2.05872 0.00045 -0.00038 0.00151 0.00113 2.05985 R3 2.05512 0.00048 -0.00033 0.00149 0.00116 2.05628 R4 2.87003 -0.00029 -0.00110 0.00138 0.00028 2.87030 R5 2.06434 0.00076 -0.00047 0.00201 0.00154 2.06587 R6 2.88187 0.00074 -0.00036 0.00169 0.00133 2.88320 R7 2.69189 0.00108 0.00045 0.00112 0.00158 2.69347 R8 2.06153 0.00055 -0.00037 0.00163 0.00127 2.06280 R9 2.06494 0.00050 -0.00032 0.00150 0.00118 2.06612 R10 2.87079 0.00011 -0.00062 0.00102 0.00039 2.87118 R11 2.05391 0.00035 -0.00074 0.00180 0.00107 2.05498 R12 2.85678 0.00053 -0.00107 0.00250 0.00143 2.85821 R13 2.76737 0.00031 0.00029 0.00125 0.00154 2.76891 R14 2.06030 0.00051 -0.00035 0.00155 0.00120 2.06150 R15 2.05504 0.00034 -0.00036 0.00148 0.00113 2.05617 R16 2.05487 0.00053 -0.00029 0.00153 0.00123 2.05610 R17 2.69394 0.00010 0.00166 0.00009 0.00175 2.69569 R18 1.81438 0.00174 -0.00056 0.00319 0.00263 1.81701 R19 2.44992 0.00206 0.00030 0.00282 0.00312 2.45304 A1 1.89028 0.00010 0.00024 0.00011 0.00036 1.89064 A2 1.89745 0.00014 0.00018 0.00006 0.00024 1.89769 A3 1.91935 -0.00030 -0.00041 -0.00062 -0.00103 1.91832 A4 1.89618 -0.00001 0.00044 -0.00048 -0.00004 1.89614 A5 1.92756 0.00014 -0.00020 0.00104 0.00084 1.92840 A6 1.93215 -0.00006 -0.00022 -0.00012 -0.00034 1.93181 A7 1.91516 0.00017 -0.00082 0.00071 -0.00012 1.91505 A8 1.93927 -0.00035 -0.00164 0.00067 -0.00097 1.93830 A9 1.82801 -0.00092 -0.00186 -0.00142 -0.00328 1.82473 A10 1.93121 -0.00007 0.00090 -0.00013 0.00078 1.93199 A11 1.88443 0.00019 0.00085 0.00168 0.00254 1.88697 A12 1.96230 0.00096 0.00243 -0.00150 0.00093 1.96323 A13 1.88552 -0.00007 0.00029 0.00088 0.00118 1.88669 A14 1.88172 -0.00012 -0.00103 0.00106 0.00003 1.88175 A15 2.03262 0.00048 0.00148 -0.00240 -0.00092 2.03170 A16 1.87129 0.00003 -0.00007 -0.00029 -0.00036 1.87093 A17 1.90100 -0.00011 0.00041 -0.00028 0.00013 1.90113 A18 1.88563 -0.00024 -0.00121 0.00116 -0.00005 1.88558 A19 1.94522 0.00005 0.00079 -0.00005 0.00074 1.94596 A20 2.00750 0.00030 0.00020 -0.00003 0.00017 2.00768 A21 1.81419 -0.00053 -0.00079 -0.00206 -0.00285 1.81134 A22 1.93571 -0.00009 0.00092 -0.00037 0.00055 1.93625 A23 1.84626 0.00023 -0.00041 0.00210 0.00169 1.84795 A24 1.90350 0.00002 -0.00097 0.00056 -0.00042 1.90309 A25 1.93380 0.00012 -0.00012 0.00064 0.00052 1.93432 A26 1.91716 -0.00014 -0.00031 -0.00004 -0.00035 1.91682 A27 1.91805 -0.00007 -0.00027 0.00000 -0.00026 1.91779 A28 1.90271 0.00003 0.00023 -0.00016 0.00008 1.90279 A29 1.90270 -0.00006 0.00013 -0.00055 -0.00042 1.90228 A30 1.88872 0.00012 0.00035 0.00008 0.00043 1.88915 A31 1.90247 -0.00026 -0.00007 -0.00326 -0.00333 1.89914 A32 1.76546 -0.00083 -0.00206 -0.00210 -0.00416 1.76130 A33 1.96253 -0.00153 -0.00180 -0.00194 -0.00374 1.95879 D1 -1.10844 0.00002 -0.00050 -0.00031 -0.00081 -1.10926 D2 1.03291 -0.00019 -0.00103 0.00047 -0.00056 1.03235 D3 -3.12734 0.00020 -0.00014 -0.00184 -0.00198 -3.12932 D4 3.08948 0.00000 -0.00041 -0.00071 -0.00112 3.08835 D5 -1.05235 -0.00021 -0.00094 0.00007 -0.00087 -1.05322 D6 1.07058 0.00018 -0.00005 -0.00224 -0.00229 1.06829 D7 0.98864 -0.00003 -0.00068 -0.00072 -0.00140 0.98723 D8 3.12999 -0.00024 -0.00121 0.00006 -0.00115 3.12884 D9 -1.03026 0.00015 -0.00032 -0.00225 -0.00257 -1.03283 D10 1.01980 -0.00011 0.01763 0.01422 0.03185 1.05165 D11 -0.99722 -0.00005 0.01809 0.01356 0.03165 -0.96557 D12 -3.11868 0.00003 0.01946 0.01286 0.03232 -3.08636 D13 -3.13132 -0.00018 0.01607 0.01549 0.03157 -3.09975 D14 1.13484 -0.00012 0.01653 0.01484 0.03137 1.16621 D15 -0.98662 -0.00004 0.01791 0.01413 0.03204 -0.95458 D16 -1.02270 0.00067 0.01950 0.01653 0.03602 -0.98668 D17 -3.03972 0.00073 0.01996 0.01587 0.03582 -3.00390 D18 1.12200 0.00081 0.02133 0.01516 0.03649 1.15849 D19 2.84592 -0.00017 -0.01146 0.00611 -0.00536 2.84057 D20 0.80578 0.00001 -0.00999 0.00523 -0.00475 0.80103 D21 -1.32951 -0.00066 -0.01331 0.00519 -0.00811 -1.33762 D22 -1.13706 -0.00003 0.00175 0.00887 0.01061 -1.12645 D23 1.08546 0.00014 0.00391 0.00827 0.01218 1.09764 D24 -3.11795 -0.00003 0.00229 0.00755 0.00985 -3.10810 D25 0.99956 0.00014 0.00355 0.00808 0.01163 1.01119 D26 -3.06110 0.00031 0.00571 0.00749 0.01319 -3.04790 D27 -0.98133 0.00014 0.00409 0.00677 0.01086 -0.97047 D28 3.02673 -0.00001 0.00302 0.00822 0.01124 3.03797 D29 -1.03393 0.00016 0.00518 0.00762 0.01281 -1.02112 D30 1.04584 -0.00001 0.00357 0.00690 0.01047 1.05632 D31 0.89923 -0.00022 -0.00090 -0.00215 -0.00305 0.89619 D32 -1.20404 -0.00024 -0.00091 -0.00234 -0.00325 -1.20728 D33 3.00307 -0.00027 -0.00099 -0.00241 -0.00340 2.99967 D34 3.12657 0.00002 0.00119 -0.00257 -0.00139 3.12518 D35 1.02330 -0.00001 0.00118 -0.00276 -0.00159 1.02171 D36 -1.05278 -0.00003 0.00110 -0.00284 -0.00175 -1.05453 D37 -1.13015 0.00026 0.00064 0.00009 0.00074 -1.12942 D38 3.04977 0.00023 0.00063 -0.00009 0.00053 3.05030 D39 0.97369 0.00021 0.00055 -0.00017 0.00038 0.97407 D40 2.89466 -0.00004 0.00045 0.00146 0.00190 2.89656 D41 0.84385 0.00004 0.00009 0.00154 0.00163 0.84547 D42 -1.23908 0.00001 -0.00027 0.00052 0.00026 -1.23882 D43 -2.03052 0.00016 -0.01662 0.05360 0.03698 -1.99354 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.096944 0.001800 NO RMS Displacement 0.026080 0.001200 NO Predicted change in Energy=-6.388017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.363743 -2.222845 0.785380 2 6 0 -2.587740 -1.388584 0.122532 3 1 0 -2.638951 -1.766395 -0.898641 4 1 0 -3.559751 -0.979963 0.391349 5 6 0 -1.507662 -0.327498 0.243301 6 1 0 -1.503466 0.080953 1.257335 7 6 0 -0.137914 -0.896344 -0.114521 8 1 0 -0.177321 -1.252132 -1.145746 9 1 0 0.038939 -1.767847 0.521567 10 6 0 1.045249 0.044693 0.037267 11 1 0 0.977595 0.884086 -0.650764 12 6 0 1.306222 0.522199 1.448484 13 1 0 1.357267 -0.320149 2.139792 14 1 0 0.509555 1.192549 1.764500 15 1 0 2.246259 1.068769 1.486277 16 8 0 -1.918978 0.705251 -0.648770 17 8 0 -1.212440 1.901380 -0.324777 18 1 0 -1.932760 2.462245 -0.022967 19 8 0 2.186971 -0.754111 -0.415863 20 8 0 3.240372 -0.026913 -0.631666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088823 0.000000 3 H 1.766356 1.090026 0.000000 4 H 1.769309 1.088136 1.769300 0.000000 5 C 2.149202 1.518899 2.157375 2.158402 0.000000 6 H 2.504058 2.150109 3.057819 2.470584 1.093214 7 C 2.742944 2.510008 2.761705 3.460038 1.525724 8 H 3.074406 2.727135 2.526886 3.725262 2.134059 9 H 2.459574 2.683750 3.031186 3.686230 2.131670 10 C 4.162046 3.906425 4.210616 4.730890 2.588113 11 H 4.783312 4.298212 4.490645 5.014797 2.905820 12 C 4.630726 4.535657 5.129430 5.201127 3.176854 13 H 4.393245 4.557847 5.224314 5.260178 3.435776 14 H 4.569402 4.353337 5.075506 4.812962 2.948518 15 H 5.707723 5.591594 6.131172 6.253473 4.193624 16 O 3.290646 2.329440 2.586470 2.571756 1.425321 17 O 4.423480 3.593799 3.977037 3.784817 2.319000 18 H 4.773808 3.908842 4.375717 3.829824 2.834479 19 O 4.930432 4.846678 4.954525 5.807531 3.777143 20 O 6.183547 6.032400 6.137061 6.942373 4.837329 6 7 8 9 10 6 H 0.000000 7 C 2.168371 0.000000 8 H 3.051324 1.091588 0.000000 9 H 2.517624 1.093344 1.758597 0.000000 10 C 2.825920 1.519364 2.139148 2.128969 0.000000 11 H 3.231335 2.168375 2.478360 3.047652 1.087448 12 C 2.850541 2.557495 3.475512 2.776598 1.512499 13 H 3.020497 2.765772 3.744104 2.540171 2.156635 14 H 2.354807 2.883298 3.862356 3.245043 2.141932 15 H 3.884409 3.479728 4.264724 3.721467 2.142612 16 O 2.048325 2.454122 2.666777 3.364423 3.113458 17 O 2.429347 3.004342 3.419079 3.968056 2.945423 18 H 2.737520 3.809196 4.258967 4.698701 3.836237 19 O 4.137179 2.348644 2.524010 2.553522 1.465246 20 O 5.107246 3.526496 3.666888 3.822300 2.295902 11 12 13 14 15 11 H 0.000000 12 C 2.155412 0.000000 13 H 3.062929 1.090900 0.000000 14 H 2.479457 1.088077 1.774180 0.000000 15 H 2.492100 1.088042 1.773833 1.763199 0.000000 16 O 2.902088 3.851480 4.422816 3.458194 4.694653 17 O 2.436679 3.374944 4.196746 2.798711 3.991961 18 H 3.369700 4.052154 4.821153 3.282083 4.656586 19 O 2.049747 2.424970 2.721784 3.370043 2.635250 20 O 2.439354 2.893007 3.363488 3.832240 2.583498 16 17 18 19 20 16 O 0.000000 17 O 1.426497 0.000000 18 H 1.865167 0.961520 0.000000 19 O 4.363805 4.314617 5.241326 0.000000 20 O 5.211070 4.862101 5.773016 1.298092 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 -2.344517 -2.232850 0.806015 2 6 0 -2.577471 -1.402816 0.140951 3 1 0 -2.630434 -1.784958 -0.878520 4 1 0 -3.551228 -1.000194 0.412490 5 6 0 -1.504595 -0.333483 0.252840 6 1 0 -1.498899 0.078931 1.265263 7 6 0 -0.132346 -0.893794 -0.108844 8 1 0 -0.173708 -1.253868 -1.138504 9 1 0 0.053619 -1.761513 0.529814 10 6 0 1.044619 0.056361 0.034071 11 1 0 0.967854 0.892559 -0.656888 12 6 0 1.308329 0.541230 1.442266 13 1 0 1.368521 -0.298031 2.136586 14 1 0 0.508221 1.207024 1.759216 15 1 0 2.244536 1.094728 1.473787 16 8 0 -1.927308 0.692784 -0.641380 17 8 0 -1.228043 1.895244 -0.325136 18 1 0 -1.951077 2.452055 -0.022307 19 8 0 2.190099 -0.735921 -0.421023 20 8 0 3.237240 -0.001967 -0.644293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6080159 0.8914929 0.7856017 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 496.1721046498 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 = 496.1600040845 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012293 -0.001374 -0.001853 Ang= -1.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864908489 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016603 -0.000037134 0.000062828 2 6 0.000083262 0.000044988 -0.000003119 3 1 0.000000886 0.000007907 -0.000049634 4 1 -0.000071407 0.000044147 -0.000005856 5 6 0.000083332 -0.000376165 0.000014783 6 1 -0.000023608 0.000019661 0.000132506 7 6 0.000040340 -0.000121201 0.000076420 8 1 0.000007684 0.000016550 -0.000056903 9 1 -0.000005186 -0.000053736 0.000008976 10 6 0.000100781 0.000238609 -0.000237140 11 1 0.000002669 -0.000005148 0.000101858 12 6 0.000013928 -0.000097293 -0.000081535 13 1 -0.000020931 -0.000024639 0.000046983 14 1 -0.000195991 0.000142993 -0.000042082 15 1 0.000061865 0.000026466 -0.000021500 16 8 0.000080399 0.000189332 -0.000041067 17 8 0.000098967 -0.000290207 -0.000108066 18 1 -0.000189019 0.000420513 0.000134328 19 8 -0.000619112 -0.000666416 0.000130417 20 8 0.000534538 0.000520774 -0.000062196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666416 RMS 0.000192549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735395 RMS 0.000129055 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= -5.19D-05 DEPred=-6.39D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 9.7034D-01 3.3996D-01 Trust test= 8.12D-01 RLast= 1.13D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00324 0.00372 0.00414 0.00480 0.00563 Eigenvalues --- 0.00639 0.01413 0.03249 0.03813 0.04392 Eigenvalues --- 0.04812 0.05050 0.05385 0.05610 0.05687 Eigenvalues --- 0.05689 0.05831 0.07774 0.07968 0.08904 Eigenvalues --- 0.12663 0.15589 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16091 0.16110 0.16863 0.17957 Eigenvalues --- 0.19247 0.19774 0.23083 0.24736 0.27905 Eigenvalues --- 0.29199 0.29571 0.30117 0.31732 0.33203 Eigenvalues --- 0.33832 0.34001 0.34024 0.34140 0.34193 Eigenvalues --- 0.34273 0.34322 0.34402 0.34553 0.35292 Eigenvalues --- 0.37781 0.44129 0.50963 0.58583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.75824101D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84820 0.15573 -0.00393 Iteration 1 RMS(Cart)= 0.01160206 RMS(Int)= 0.00003745 Iteration 2 RMS(Cart)= 0.00006348 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00007 -0.00017 0.00065 0.00048 2.05805 R2 2.05985 0.00004 -0.00017 0.00059 0.00042 2.06027 R3 2.05628 0.00008 -0.00017 0.00069 0.00052 2.05680 R4 2.87030 -0.00006 -0.00003 -0.00002 -0.00005 2.87026 R5 2.06587 0.00013 -0.00023 0.00102 0.00079 2.06666 R6 2.88320 -0.00003 -0.00020 0.00081 0.00061 2.88381 R7 2.69347 0.00024 -0.00024 0.00127 0.00102 2.69449 R8 2.06280 0.00005 -0.00019 0.00067 0.00048 2.06328 R9 2.06612 0.00005 -0.00017 0.00062 0.00045 2.06657 R10 2.87118 -0.00003 -0.00005 0.00032 0.00027 2.87145 R11 2.05498 -0.00007 -0.00015 0.00030 0.00015 2.05513 R12 2.85821 -0.00010 -0.00020 0.00052 0.00032 2.85853 R13 2.76891 -0.00001 -0.00024 0.00042 0.00019 2.76910 R14 2.06150 0.00005 -0.00018 0.00065 0.00047 2.06197 R15 2.05617 0.00022 -0.00017 0.00092 0.00075 2.05692 R16 2.05610 0.00007 -0.00018 0.00068 0.00050 2.05660 R17 2.69569 0.00007 -0.00028 0.00038 0.00010 2.69578 R18 1.81701 0.00043 -0.00039 0.00177 0.00138 1.81839 R19 2.45304 0.00074 -0.00048 0.00205 0.00158 2.45461 A1 1.89064 0.00003 -0.00006 0.00035 0.00029 1.89092 A2 1.89769 0.00001 -0.00004 0.00016 0.00012 1.89781 A3 1.91832 -0.00001 0.00016 -0.00040 -0.00024 1.91808 A4 1.89614 0.00000 0.00000 -0.00017 -0.00017 1.89597 A5 1.92840 -0.00002 -0.00012 0.00021 0.00009 1.92849 A6 1.93181 -0.00001 0.00005 -0.00014 -0.00009 1.93172 A7 1.91505 -0.00002 0.00003 -0.00040 -0.00038 1.91467 A8 1.93830 0.00005 0.00017 -0.00022 -0.00005 1.93825 A9 1.82473 0.00004 0.00052 -0.00110 -0.00058 1.82414 A10 1.93199 -0.00001 -0.00013 0.00010 -0.00003 1.93196 A11 1.88697 -0.00004 -0.00040 0.00062 0.00022 1.88719 A12 1.96323 -0.00003 -0.00017 0.00095 0.00078 1.96401 A13 1.88669 0.00019 -0.00018 0.00112 0.00094 1.88763 A14 1.88175 0.00000 0.00001 -0.00040 -0.00039 1.88136 A15 2.03170 -0.00032 0.00012 -0.00088 -0.00076 2.03094 A16 1.87093 -0.00004 0.00006 -0.00006 -0.00001 1.87092 A17 1.90113 0.00000 -0.00003 -0.00025 -0.00028 1.90086 A18 1.88558 0.00019 0.00002 0.00052 0.00054 1.88612 A19 1.94596 0.00010 -0.00012 0.00061 0.00049 1.94645 A20 2.00768 -0.00011 -0.00003 -0.00050 -0.00053 2.00715 A21 1.81134 -0.00001 0.00044 -0.00096 -0.00052 1.81082 A22 1.93625 -0.00008 -0.00009 -0.00081 -0.00091 1.93535 A23 1.84795 0.00003 -0.00025 0.00150 0.00124 1.84920 A24 1.90309 0.00010 0.00007 0.00036 0.00043 1.90352 A25 1.93432 0.00006 -0.00008 0.00062 0.00054 1.93486 A26 1.91682 -0.00017 0.00006 -0.00102 -0.00097 1.91585 A27 1.91779 -0.00002 0.00004 -0.00013 -0.00008 1.91771 A28 1.90279 0.00005 -0.00001 0.00023 0.00022 1.90301 A29 1.90228 0.00001 0.00006 0.00003 0.00009 1.90237 A30 1.88915 0.00006 -0.00007 0.00027 0.00020 1.88936 A31 1.89914 0.00008 0.00051 0.00001 0.00051 1.89965 A32 1.76130 0.00039 0.00066 0.00103 0.00169 1.76299 A33 1.95879 -0.00033 0.00059 -0.00215 -0.00156 1.95722 D1 -1.10926 0.00000 0.00013 0.00099 0.00111 -1.10814 D2 1.03235 0.00001 0.00010 0.00069 0.00079 1.03314 D3 -3.12932 0.00003 0.00030 0.00104 0.00134 -3.12798 D4 3.08835 -0.00002 0.00018 0.00067 0.00085 3.08920 D5 -1.05322 -0.00001 0.00014 0.00038 0.00052 -1.05270 D6 1.06829 0.00001 0.00035 0.00072 0.00107 1.06936 D7 0.98723 0.00000 0.00022 0.00084 0.00106 0.98829 D8 3.12884 0.00001 0.00019 0.00054 0.00073 3.12957 D9 -1.03283 0.00003 0.00039 0.00089 0.00128 -1.03155 D10 1.05165 0.00001 -0.00505 -0.00127 -0.00632 1.04533 D11 -0.96557 -0.00004 -0.00502 -0.00156 -0.00659 -0.97216 D12 -3.08636 -0.00007 -0.00514 -0.00133 -0.00647 -3.09284 D13 -3.09975 0.00001 -0.00498 -0.00186 -0.00685 -3.10660 D14 1.16621 -0.00004 -0.00496 -0.00216 -0.00712 1.15910 D15 -0.95458 -0.00007 -0.00508 -0.00192 -0.00700 -0.96158 D16 -0.98668 -0.00006 -0.00570 -0.00035 -0.00605 -0.99273 D17 -3.00390 -0.00011 -0.00568 -0.00064 -0.00632 -3.01022 D18 1.15849 -0.00014 -0.00580 -0.00041 -0.00620 1.15229 D19 2.84057 -0.00002 0.00095 -0.00346 -0.00251 2.83805 D20 0.80103 -0.00001 0.00084 -0.00273 -0.00189 0.79914 D21 -1.33762 0.00005 0.00139 -0.00391 -0.00252 -1.34014 D22 -1.12645 -0.00004 -0.00163 -0.01067 -0.01230 -1.13875 D23 1.09764 -0.00017 -0.00190 -0.01169 -0.01358 1.08406 D24 -3.10810 -0.00011 -0.00152 -0.01216 -0.01368 -3.12179 D25 1.01119 -0.00002 -0.00181 -0.01002 -0.01183 0.99936 D26 -3.04790 -0.00015 -0.00207 -0.01104 -0.01311 -3.06101 D27 -0.97047 -0.00009 -0.00170 -0.01151 -0.01321 -0.98368 D28 3.03797 0.00003 -0.00174 -0.00995 -0.01169 3.02628 D29 -1.02112 -0.00010 -0.00201 -0.01097 -0.01297 -1.03410 D30 1.05632 -0.00004 -0.00163 -0.01144 -0.01307 1.04324 D31 0.89619 -0.00002 0.00047 -0.00298 -0.00250 0.89368 D32 -1.20728 -0.00001 0.00050 -0.00300 -0.00249 -1.20978 D33 2.99967 0.00002 0.00053 -0.00263 -0.00210 2.99757 D34 3.12518 -0.00005 0.00020 -0.00327 -0.00307 3.12211 D35 1.02171 -0.00005 0.00023 -0.00329 -0.00306 1.01865 D36 -1.05453 -0.00001 0.00025 -0.00292 -0.00267 -1.05719 D37 -1.12942 -0.00001 -0.00012 -0.00170 -0.00182 -1.13124 D38 3.05030 0.00000 -0.00009 -0.00172 -0.00181 3.04849 D39 0.97407 0.00003 -0.00006 -0.00135 -0.00142 0.97265 D40 2.89656 0.00008 -0.00029 0.00358 0.00328 2.89984 D41 0.84547 -0.00003 -0.00025 0.00269 0.00244 0.84791 D42 -1.23882 0.00000 -0.00004 0.00263 0.00259 -1.23623 D43 -1.99354 -0.00007 -0.00541 0.00258 -0.00284 -1.99638 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.039068 0.001800 NO RMS Displacement 0.011610 0.001200 NO Predicted change in Energy=-8.784747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.364417 -2.227782 0.777406 2 6 0 -2.587379 -1.389010 0.119507 3 1 0 -2.640033 -1.760459 -0.904162 4 1 0 -3.558684 -0.979998 0.391386 5 6 0 -1.505238 -0.330759 0.246218 6 1 0 -1.499362 0.070616 1.263514 7 6 0 -0.136644 -0.899930 -0.116838 8 1 0 -0.178701 -1.255090 -1.148445 9 1 0 0.041781 -1.772079 0.518333 10 6 0 1.046778 0.041479 0.032040 11 1 0 0.983359 0.875184 -0.663393 12 6 0 1.300284 0.531988 1.440336 13 1 0 1.344247 -0.303524 2.140757 14 1 0 0.503044 1.208062 1.743830 15 1 0 2.241883 1.076351 1.478681 16 8 0 -1.916747 0.708921 -0.638547 17 8 0 -1.210826 1.903139 -0.306043 18 1 0 -1.931302 2.464007 -0.002293 19 8 0 2.189665 -0.763460 -0.407412 20 8 0 3.245996 -0.038313 -0.620805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089074 0.000000 3 H 1.766926 1.090250 0.000000 4 H 1.769817 1.088412 1.769600 0.000000 5 C 2.149197 1.518875 2.157586 2.158523 0.000000 6 H 2.503449 2.150126 3.058233 2.470871 1.093631 7 C 2.743326 2.510211 2.761765 3.460500 1.526046 8 H 3.071219 2.725320 2.524525 3.724385 2.135222 9 H 2.462636 2.686687 3.035746 3.688747 2.131835 10 C 4.164297 3.906539 4.209041 4.731048 2.587898 11 H 4.786639 4.299963 4.487043 5.018407 2.911152 12 C 4.635282 4.533073 5.126215 5.195764 3.168786 13 H 4.394961 4.552078 5.221942 5.249442 3.421927 14 H 4.578355 4.351313 5.069804 4.807738 2.940070 15 H 5.712012 5.589913 6.128502 6.249588 4.188060 16 O 3.290830 2.329315 2.586800 2.570830 1.425861 17 O 4.423703 3.593638 3.977729 3.783031 2.319907 18 H 4.775815 3.910373 4.377418 3.829429 2.837958 19 O 4.928255 4.846556 4.956486 5.807623 3.777138 20 O 6.182678 6.033300 6.139333 6.943700 4.838541 6 7 8 9 10 6 H 0.000000 7 C 2.168947 0.000000 8 H 3.052735 1.091843 0.000000 9 H 2.515143 1.093581 1.758987 0.000000 10 C 2.828464 1.519507 2.139260 2.129669 0.000000 11 H 3.244104 2.168908 2.474617 3.048121 1.087526 12 C 2.842912 2.557331 3.476037 2.782560 1.512668 13 H 2.999275 2.765045 3.747492 2.546631 2.157360 14 H 2.352471 2.883560 3.859683 3.255126 2.141679 15 H 3.880041 3.479764 4.265751 3.725086 2.142897 16 O 2.049263 2.455473 2.671730 3.365942 3.110891 17 O 2.430001 3.007800 3.427730 3.969363 2.945649 18 H 2.741744 3.814445 4.268133 4.701971 3.839112 19 O 4.134804 2.348355 2.529819 2.547100 1.465345 20 O 5.106951 3.526843 3.672533 3.817141 2.295460 11 12 13 14 15 11 H 0.000000 12 C 2.154971 0.000000 13 H 3.063144 1.091147 0.000000 14 H 2.477142 1.088475 1.774843 0.000000 15 H 2.492555 1.088306 1.774303 1.763863 0.000000 16 O 2.904974 3.834364 4.402687 3.432237 4.681010 17 O 2.449253 3.351950 4.169483 2.760880 3.973665 18 H 3.384769 4.032001 4.793862 3.248443 4.640511 19 O 2.050818 2.425563 2.723865 3.370376 2.635333 20 O 2.440454 2.891252 3.363512 3.829979 2.580419 16 17 18 19 20 16 O 0.000000 17 O 1.426548 0.000000 18 H 1.866911 0.962249 0.000000 19 O 4.368518 4.322542 5.250051 0.000000 20 O 5.216568 4.871506 5.783475 1.298926 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 -2.342305 -2.231176 0.820537 2 6 0 -2.575463 -1.405377 0.149883 3 1 0 -2.628344 -1.793987 -0.867383 4 1 0 -3.549554 -1.000999 0.418706 5 6 0 -1.502796 -0.335204 0.255235 6 1 0 -1.496992 0.082788 1.265818 7 6 0 -0.130269 -0.897519 -0.103634 8 1 0 -0.172735 -1.269874 -1.129143 9 1 0 0.058583 -1.757473 0.545006 10 6 0 1.044843 0.057134 0.025407 11 1 0 0.971134 0.878732 -0.683293 12 6 0 1.298846 0.572934 1.424548 13 1 0 1.353135 -0.250570 2.138338 14 1 0 0.496431 1.246458 1.719969 15 1 0 2.235455 1.126561 1.450461 16 8 0 -1.927185 0.686009 -0.644820 17 8 0 -1.231246 1.891999 -0.334506 18 1 0 -1.955824 2.451053 -0.037239 19 8 0 2.193600 -0.744249 -0.405151 20 8 0 3.242338 -0.012923 -0.634323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6128096 0.8925610 0.7844803 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 496.2080361154 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 = 496.1959191745 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005655 0.000555 -0.000514 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864916057 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034245 0.000055317 -0.000059228 2 6 -0.000023457 -0.000061446 0.000015806 3 1 0.000013318 0.000040906 0.000098855 4 1 0.000095619 -0.000035663 -0.000024594 5 6 -0.000031443 -0.000222164 0.000020250 6 1 0.000016463 -0.000041367 -0.000181839 7 6 -0.000119195 0.000057115 -0.000066229 8 1 -0.000048389 0.000036994 0.000108907 9 1 0.000009091 0.000127540 -0.000043025 10 6 -0.000009196 -0.000058010 0.000201829 11 1 -0.000019873 -0.000065687 0.000023954 12 6 0.000016776 0.000039815 0.000079550 13 1 -0.000009021 0.000071744 -0.000072541 14 1 0.000116793 -0.000079871 -0.000077261 15 1 -0.000084097 -0.000081064 -0.000021541 16 8 0.000142891 0.000153066 0.000144912 17 8 -0.000208853 0.000078808 0.000002355 18 1 0.000218849 -0.000189329 -0.000119945 19 8 -0.000116251 0.000193189 0.000009075 20 8 0.000074222 -0.000019895 -0.000039292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222164 RMS 0.000096248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313154 RMS 0.000077459 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= -7.57D-06 DEPred=-8.78D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 9.7034D-01 1.3425D-01 Trust test= 8.61D-01 RLast= 4.47D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00329 0.00372 0.00436 0.00493 0.00563 Eigenvalues --- 0.00726 0.01458 0.03254 0.03839 0.04396 Eigenvalues --- 0.04806 0.05093 0.05397 0.05610 0.05687 Eigenvalues --- 0.05689 0.05829 0.07819 0.08014 0.08900 Eigenvalues --- 0.12896 0.15278 0.15949 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.16113 0.16851 0.18337 Eigenvalues --- 0.19170 0.19784 0.22578 0.25743 0.27890 Eigenvalues --- 0.29338 0.29602 0.30294 0.31969 0.33828 Eigenvalues --- 0.33982 0.34014 0.34124 0.34179 0.34256 Eigenvalues --- 0.34296 0.34372 0.34493 0.34940 0.35650 Eigenvalues --- 0.37450 0.44649 0.51633 0.57183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.15958856D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67399 0.27349 0.06539 -0.01287 Iteration 1 RMS(Cart)= 0.00405274 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00009 -0.00020 0.00002 -0.00018 2.05787 R2 2.06027 -0.00011 -0.00018 -0.00005 -0.00023 2.06004 R3 2.05680 -0.00010 -0.00022 0.00000 -0.00021 2.05659 R4 2.87026 -0.00004 0.00004 -0.00026 -0.00022 2.87004 R5 2.06666 -0.00018 -0.00032 -0.00004 -0.00036 2.06631 R6 2.88381 -0.00027 -0.00025 -0.00041 -0.00066 2.88315 R7 2.69449 -0.00003 -0.00043 0.00044 0.00001 2.69449 R8 2.06328 -0.00011 -0.00021 -0.00003 -0.00024 2.06304 R9 2.06657 -0.00012 -0.00020 -0.00007 -0.00026 2.06631 R10 2.87145 -0.00002 -0.00008 -0.00002 -0.00011 2.87135 R11 2.05513 -0.00007 -0.00007 -0.00012 -0.00019 2.05493 R12 2.85853 -0.00010 -0.00014 -0.00018 -0.00032 2.85821 R13 2.76910 -0.00012 -0.00015 -0.00013 -0.00028 2.76882 R14 2.06197 -0.00010 -0.00020 -0.00002 -0.00022 2.06175 R15 2.05692 -0.00016 -0.00029 0.00000 -0.00029 2.05663 R16 2.05660 -0.00011 -0.00022 -0.00002 -0.00023 2.05637 R17 2.69578 -0.00011 -0.00019 -0.00004 -0.00023 2.69556 R18 1.81839 -0.00031 -0.00057 0.00018 -0.00039 1.81800 R19 2.45461 0.00005 -0.00069 0.00079 0.00010 2.45471 A1 1.89092 -0.00001 -0.00012 0.00015 0.00003 1.89095 A2 1.89781 -0.00001 -0.00006 0.00007 0.00001 1.89783 A3 1.91808 0.00004 0.00015 -0.00002 0.00013 1.91821 A4 1.89597 0.00001 0.00004 -0.00002 0.00002 1.89599 A5 1.92849 -0.00002 -0.00007 -0.00005 -0.00011 1.92838 A6 1.93172 -0.00001 0.00006 -0.00013 -0.00007 1.93165 A7 1.91467 -0.00003 0.00016 0.00008 0.00024 1.91491 A8 1.93825 0.00010 0.00013 0.00022 0.00035 1.93861 A9 1.82414 0.00009 0.00044 -0.00007 0.00036 1.82450 A10 1.93196 -0.00001 -0.00007 -0.00012 -0.00019 1.93178 A11 1.88719 0.00003 -0.00024 0.00016 -0.00008 1.88711 A12 1.96401 -0.00018 -0.00040 -0.00026 -0.00066 1.96335 A13 1.88763 -0.00006 -0.00038 0.00002 -0.00036 1.88727 A14 1.88136 0.00007 0.00016 0.00008 0.00025 1.88161 A15 2.03094 -0.00004 0.00024 -0.00039 -0.00016 2.03079 A16 1.87092 0.00001 0.00002 0.00018 0.00021 1.87113 A17 1.90086 0.00007 0.00007 0.00018 0.00025 1.90111 A18 1.88612 -0.00004 -0.00013 -0.00003 -0.00015 1.88596 A19 1.94645 -0.00005 -0.00023 0.00003 -0.00020 1.94625 A20 2.00715 0.00008 0.00015 0.00020 0.00036 2.00751 A21 1.81082 0.00000 0.00035 -0.00031 0.00004 1.81086 A22 1.93535 0.00001 0.00023 -0.00014 0.00010 1.93544 A23 1.84920 -0.00002 -0.00048 0.00011 -0.00037 1.84883 A24 1.90352 -0.00003 -0.00008 0.00009 0.00001 1.90353 A25 1.93486 0.00000 -0.00020 0.00024 0.00004 1.93490 A26 1.91585 -0.00003 0.00035 -0.00057 -0.00023 1.91562 A27 1.91771 -0.00003 0.00005 -0.00023 -0.00017 1.91753 A28 1.90301 0.00003 -0.00008 0.00028 0.00020 1.90321 A29 1.90237 0.00001 -0.00001 0.00007 0.00005 1.90242 A30 1.88936 0.00003 -0.00010 0.00022 0.00012 1.88947 A31 1.89965 0.00010 0.00001 0.00035 0.00036 1.90001 A32 1.76299 -0.00003 -0.00025 0.00023 -0.00002 1.76296 A33 1.95722 0.00016 0.00078 -0.00058 0.00020 1.95742 D1 -1.10814 0.00001 -0.00030 0.00044 0.00013 -1.10801 D2 1.03314 0.00005 -0.00019 0.00049 0.00030 1.03344 D3 -3.12798 -0.00006 -0.00033 0.00025 -0.00008 -3.12806 D4 3.08920 0.00001 -0.00020 0.00029 0.00009 3.08929 D5 -1.05270 0.00004 -0.00009 0.00034 0.00025 -1.05245 D6 1.06936 -0.00006 -0.00023 0.00011 -0.00012 1.06924 D7 0.98829 0.00002 -0.00024 0.00043 0.00019 0.98848 D8 3.12957 0.00005 -0.00013 0.00048 0.00035 3.12992 D9 -1.03155 -0.00006 -0.00027 0.00025 -0.00002 -1.03157 D10 1.04533 0.00002 -0.00031 0.00122 0.00091 1.04624 D11 -0.97216 0.00001 -0.00023 0.00095 0.00072 -0.97144 D12 -3.09284 0.00003 -0.00035 0.00119 0.00084 -3.09200 D13 -3.10660 0.00005 -0.00006 0.00138 0.00133 -3.10527 D14 1.15910 0.00004 0.00002 0.00112 0.00114 1.16024 D15 -0.96158 0.00006 -0.00010 0.00136 0.00126 -0.96033 D16 -0.99273 -0.00005 -0.00069 0.00133 0.00064 -0.99208 D17 -3.01022 -0.00006 -0.00061 0.00106 0.00046 -3.00976 D18 1.15229 -0.00004 -0.00073 0.00130 0.00057 1.15286 D19 2.83805 0.00007 0.00155 0.00237 0.00392 2.84198 D20 0.79914 0.00003 0.00126 0.00224 0.00350 0.80264 D21 -1.34014 0.00015 0.00177 0.00245 0.00422 -1.33592 D22 -1.13875 0.00003 0.00338 0.00012 0.00350 -1.13525 D23 1.08406 0.00006 0.00363 0.00013 0.00376 1.08783 D24 -3.12179 0.00007 0.00385 0.00014 0.00400 -3.11779 D25 0.99936 -0.00003 0.00311 0.00001 0.00311 1.00247 D26 -3.06101 0.00001 0.00336 0.00002 0.00337 -3.05764 D27 -0.98368 0.00002 0.00358 0.00003 0.00360 -0.98007 D28 3.02628 0.00000 0.00310 0.00030 0.00340 3.02968 D29 -1.03410 0.00003 0.00335 0.00031 0.00367 -1.03043 D30 1.04324 0.00005 0.00357 0.00033 0.00390 1.04714 D31 0.89368 0.00001 0.00101 -0.00267 -0.00166 0.89203 D32 -1.20978 -0.00001 0.00102 -0.00280 -0.00178 -1.21156 D33 2.99757 0.00000 0.00090 -0.00258 -0.00168 2.99589 D34 3.12211 0.00000 0.00103 -0.00257 -0.00155 3.12056 D35 1.01865 -0.00001 0.00104 -0.00271 -0.00167 1.01698 D36 -1.05719 0.00000 0.00092 -0.00249 -0.00157 -1.05876 D37 -1.13124 -0.00003 0.00053 -0.00246 -0.00193 -1.13317 D38 3.04849 -0.00004 0.00054 -0.00260 -0.00206 3.04643 D39 0.97265 -0.00003 0.00042 -0.00238 -0.00196 0.97069 D40 2.89984 -0.00006 -0.00119 -0.00008 -0.00126 2.89858 D41 0.84791 0.00001 -0.00088 -0.00002 -0.00090 0.84701 D42 -1.23623 0.00002 -0.00085 0.00003 -0.00081 -1.23705 D43 -1.99638 -0.00004 -0.00036 -0.00761 -0.00797 -2.00435 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.020961 0.001800 NO RMS Displacement 0.004054 0.001200 NO Predicted change in Energy=-1.895580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.364733 -2.227892 0.778938 2 6 0 -2.587673 -1.389703 0.120446 3 1 0 -2.639876 -1.761796 -0.902880 4 1 0 -3.559056 -0.980767 0.391704 5 6 0 -1.506001 -0.331072 0.246619 6 1 0 -1.500230 0.071071 1.263411 7 6 0 -0.137274 -0.899341 -0.115884 8 1 0 -0.179040 -1.254037 -1.147528 9 1 0 0.041570 -1.771419 0.519027 10 6 0 1.045422 0.042756 0.033835 11 1 0 0.979836 0.878324 -0.658995 12 6 0 1.301412 0.529240 1.442899 13 1 0 1.345991 -0.308081 2.140936 14 1 0 0.505119 1.204927 1.749178 15 1 0 2.243319 1.072836 1.481047 16 8 0 -1.917162 0.708029 -0.638992 17 8 0 -1.207917 1.901295 -0.310687 18 1 0 -1.927264 2.466699 -0.013385 19 8 0 2.188191 -0.759372 -0.410545 20 8 0 3.243069 -0.032355 -0.625073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088978 0.000000 3 H 1.766765 1.090126 0.000000 4 H 1.769655 1.088299 1.769420 0.000000 5 C 2.149118 1.518761 2.157311 2.158284 0.000000 6 H 2.503459 2.150061 3.057942 2.470830 1.093443 7 C 2.743597 2.510131 2.761559 3.460183 1.525697 8 H 3.071956 2.725376 2.524556 3.724033 2.134557 9 H 2.462969 2.686539 3.035138 3.688611 2.131615 10 C 4.164154 3.906254 4.208951 4.730422 2.587428 11 H 4.785642 4.298674 4.486873 5.016147 2.908979 12 C 4.635002 4.533895 5.126917 5.197046 3.170614 13 H 4.394336 4.552582 5.221613 5.250887 3.423862 14 H 4.578390 4.353186 5.072065 4.810147 2.943056 15 H 5.711559 5.590512 6.128935 6.250721 4.189531 16 O 3.290968 2.329551 2.586887 2.571028 1.425865 17 O 4.424442 3.594478 3.977366 3.785168 2.320109 18 H 4.781039 3.914829 4.379405 3.835605 2.841229 19 O 4.929557 4.846457 4.955550 5.807192 3.776554 20 O 6.183775 6.032889 6.138175 6.942783 4.837639 6 7 8 9 10 6 H 0.000000 7 C 2.168363 0.000000 8 H 3.051897 1.091715 0.000000 9 H 2.515159 1.093442 1.758907 0.000000 10 C 2.827190 1.519452 2.139298 2.129403 0.000000 11 H 3.240066 2.168640 2.475605 3.047821 1.087423 12 C 2.844527 2.557434 3.475935 2.780966 1.512501 13 H 3.002463 2.764580 3.746271 2.544300 2.157152 14 H 2.354362 2.884279 3.860761 3.253734 2.141254 15 H 3.881373 3.479496 4.265157 3.723301 2.142532 16 O 2.049070 2.454644 2.670089 3.365308 3.110015 17 O 2.431657 3.004628 3.422719 3.967174 2.941157 18 H 2.748018 3.813763 4.264556 4.703340 3.835960 19 O 4.134757 2.348235 2.528166 2.548788 1.465197 20 O 5.106462 3.526707 3.671008 3.818757 2.295529 11 12 13 14 15 11 H 0.000000 12 C 2.154815 0.000000 13 H 3.062881 1.091032 0.000000 14 H 2.476150 1.088320 1.774749 0.000000 15 H 2.492790 1.088182 1.774143 1.763713 0.000000 16 O 2.902068 3.837376 4.405525 3.437689 4.683723 17 O 2.440093 3.354748 4.173039 2.768116 3.975888 18 H 3.375052 4.037184 4.801531 3.258095 4.644345 19 O 2.050341 2.425315 2.724522 3.369808 2.634036 20 O 2.439818 2.891700 3.365373 3.829400 2.580056 16 17 18 19 20 16 O 0.000000 17 O 1.426428 0.000000 18 H 1.866656 0.962044 0.000000 19 O 4.365705 4.315400 5.244257 0.000000 20 O 5.213094 4.863036 5.775100 1.298978 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 -2.346098 -2.231006 0.814140 2 6 0 -2.577752 -1.402945 0.145915 3 1 0 -2.630620 -1.788343 -0.872441 4 1 0 -3.551312 -0.998054 0.415433 5 6 0 -1.503829 -0.334558 0.254876 6 1 0 -1.497645 0.080449 1.266483 7 6 0 -0.132029 -0.896879 -0.105277 8 1 0 -0.174623 -1.264907 -1.132206 9 1 0 0.055710 -1.759461 0.539954 10 6 0 1.043893 0.056057 0.028341 11 1 0 0.969489 0.882268 -0.674745 12 6 0 1.300991 0.562274 1.430234 13 1 0 1.354420 -0.265784 2.138624 14 1 0 0.500584 1.235669 1.730781 15 1 0 2.238814 1.113499 1.458176 16 8 0 -1.926027 0.690080 -0.642319 17 8 0 -1.224857 1.892796 -0.331622 18 1 0 -1.947503 2.456395 -0.038932 19 8 0 2.191260 -0.742861 -0.409928 20 8 0 3.239766 -0.010567 -0.637357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6117041 0.8929084 0.7853172 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 496.2712595469 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 = 496.2591481652 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001844 -0.000087 0.000578 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864917540 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005866 0.000027910 -0.000015866 2 6 -0.000020575 0.000022792 -0.000016814 3 1 0.000004648 0.000005935 0.000023244 4 1 0.000021746 -0.000016073 -0.000006144 5 6 0.000049378 -0.000023995 0.000034927 6 1 -0.000014138 0.000006954 -0.000039852 7 6 -0.000041637 0.000011113 -0.000024873 8 1 -0.000003350 0.000013923 0.000029641 9 1 0.000008337 0.000028954 -0.000011188 10 6 0.000064355 -0.000040120 0.000005574 11 1 0.000011635 -0.000042568 0.000018779 12 6 -0.000014382 0.000003059 0.000034976 13 1 -0.000010753 0.000028016 -0.000014348 14 1 0.000005385 0.000004273 -0.000027676 15 1 -0.000023546 -0.000020566 -0.000009553 16 8 -0.000055544 0.000010388 0.000007940 17 8 -0.000058153 0.000039895 0.000058982 18 1 0.000068237 -0.000109293 -0.000034425 19 8 0.000005333 0.000079634 -0.000004797 20 8 0.000008890 -0.000030232 -0.000008528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109293 RMS 0.000032604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128293 RMS 0.000029776 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.48D-06 DEPred=-1.90D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 9.7034D-01 4.9133D-02 Trust test= 7.82D-01 RLast= 1.64D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00321 0.00372 0.00398 0.00498 0.00571 Eigenvalues --- 0.00793 0.01537 0.03293 0.03849 0.04369 Eigenvalues --- 0.04813 0.05096 0.05282 0.05606 0.05687 Eigenvalues --- 0.05692 0.05813 0.07884 0.08034 0.08901 Eigenvalues --- 0.12930 0.15339 0.15827 0.16000 0.16000 Eigenvalues --- 0.16003 0.16050 0.16098 0.16838 0.18676 Eigenvalues --- 0.19384 0.19784 0.24294 0.26072 0.27658 Eigenvalues --- 0.29069 0.30053 0.30700 0.31779 0.33815 Eigenvalues --- 0.34008 0.34023 0.34032 0.34169 0.34202 Eigenvalues --- 0.34285 0.34333 0.34541 0.34853 0.35493 Eigenvalues --- 0.36670 0.44380 0.52631 0.57193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.91936023D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72241 0.20945 0.03391 0.03768 -0.00345 Iteration 1 RMS(Cart)= 0.00175197 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 -0.00003 -0.00002 -0.00007 -0.00009 2.05778 R2 2.06004 -0.00002 0.00000 -0.00008 -0.00008 2.05996 R3 2.05659 -0.00003 -0.00001 -0.00006 -0.00008 2.05651 R4 2.87004 -0.00003 0.00007 -0.00017 -0.00011 2.86994 R5 2.06631 -0.00003 0.00000 -0.00011 -0.00011 2.06620 R6 2.88315 0.00000 0.00010 -0.00018 -0.00008 2.88307 R7 2.69449 -0.00005 -0.00013 0.00009 -0.00004 2.69446 R8 2.06304 -0.00003 -0.00001 -0.00009 -0.00009 2.06295 R9 2.06631 -0.00003 0.00001 -0.00010 -0.00010 2.06621 R10 2.87135 0.00002 0.00000 0.00008 0.00009 2.87144 R11 2.05493 -0.00005 0.00001 -0.00012 -0.00011 2.05482 R12 2.85821 -0.00002 0.00003 -0.00008 -0.00005 2.85817 R13 2.76882 -0.00001 0.00001 -0.00012 -0.00011 2.76871 R14 2.06175 -0.00003 -0.00001 -0.00008 -0.00009 2.06167 R15 2.05663 -0.00001 0.00000 -0.00008 -0.00008 2.05655 R16 2.05637 -0.00003 -0.00001 -0.00008 -0.00009 2.05627 R17 2.69556 -0.00005 -0.00002 -0.00022 -0.00024 2.69532 R18 1.81800 -0.00013 -0.00007 -0.00013 -0.00020 1.81780 R19 2.45471 -0.00001 -0.00024 0.00031 0.00006 2.45477 A1 1.89095 0.00000 -0.00004 0.00006 0.00002 1.89097 A2 1.89783 0.00000 -0.00002 0.00000 -0.00002 1.89780 A3 1.91821 -0.00001 0.00002 -0.00004 -0.00002 1.91819 A4 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A5 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A6 1.93165 0.00001 0.00004 -0.00001 0.00003 1.93168 A7 1.91491 0.00001 -0.00003 0.00006 0.00003 1.91494 A8 1.93861 0.00001 -0.00004 0.00018 0.00013 1.93874 A9 1.82450 -0.00003 0.00007 -0.00022 -0.00015 1.82435 A10 1.93178 0.00000 0.00002 0.00001 0.00003 1.93180 A11 1.88711 -0.00002 -0.00009 -0.00009 -0.00018 1.88694 A12 1.96335 0.00004 0.00007 0.00005 0.00012 1.96348 A13 1.88727 -0.00001 -0.00001 0.00001 0.00000 1.88727 A14 1.88161 -0.00003 -0.00003 -0.00011 -0.00014 1.88147 A15 2.03079 0.00007 0.00011 0.00018 0.00029 2.03108 A16 1.87113 0.00001 -0.00004 0.00006 0.00002 1.87114 A17 1.90111 -0.00002 -0.00006 0.00014 0.00008 1.90119 A18 1.88596 -0.00002 0.00002 -0.00029 -0.00027 1.88569 A19 1.94625 0.00001 -0.00001 -0.00009 -0.00010 1.94615 A20 2.00751 -0.00003 -0.00007 0.00013 0.00006 2.00757 A21 1.81086 0.00001 0.00013 -0.00003 0.00010 1.81096 A22 1.93544 0.00000 0.00001 -0.00011 -0.00011 1.93533 A23 1.84883 -0.00002 -0.00004 -0.00015 -0.00019 1.84864 A24 1.90353 0.00003 -0.00001 0.00025 0.00024 1.90377 A25 1.93490 0.00002 -0.00006 0.00020 0.00013 1.93503 A26 1.91562 -0.00003 0.00014 -0.00037 -0.00023 1.91540 A27 1.91753 -0.00001 0.00007 -0.00018 -0.00011 1.91742 A28 1.90321 0.00001 -0.00008 0.00020 0.00012 1.90333 A29 1.90242 0.00000 -0.00001 0.00005 0.00005 1.90247 A30 1.88947 0.00001 -0.00006 0.00011 0.00004 1.88952 A31 1.90001 -0.00013 -0.00002 -0.00014 -0.00016 1.89985 A32 1.76296 -0.00007 0.00006 -0.00033 -0.00028 1.76269 A33 1.95742 0.00008 0.00020 0.00011 0.00031 1.95773 D1 -1.10801 -0.00001 -0.00008 0.00016 0.00008 -1.10792 D2 1.03344 -0.00001 -0.00011 0.00034 0.00023 1.03367 D3 -3.12806 0.00002 0.00000 0.00036 0.00036 -3.12770 D4 3.08929 -0.00001 -0.00004 0.00012 0.00008 3.08937 D5 -1.05245 -0.00001 -0.00007 0.00029 0.00023 -1.05222 D6 1.06924 0.00003 0.00004 0.00031 0.00035 1.06959 D7 0.98848 -0.00002 -0.00007 0.00013 0.00006 0.98854 D8 3.12992 -0.00001 -0.00010 0.00030 0.00020 3.13013 D9 -1.03157 0.00002 0.00001 0.00032 0.00033 -1.03124 D10 1.04624 -0.00002 -0.00110 0.00045 -0.00065 1.04559 D11 -0.97144 -0.00002 -0.00103 0.00043 -0.00060 -0.97203 D12 -3.09200 -0.00001 -0.00110 0.00077 -0.00033 -3.09233 D13 -3.10527 -0.00001 -0.00115 0.00065 -0.00050 -3.10577 D14 1.16024 0.00000 -0.00108 0.00063 -0.00045 1.15979 D15 -0.96033 0.00000 -0.00116 0.00097 -0.00018 -0.96051 D16 -0.99208 -0.00001 -0.00120 0.00058 -0.00063 -0.99271 D17 -3.00976 0.00000 -0.00113 0.00056 -0.00058 -3.01034 D18 1.15286 0.00000 -0.00121 0.00090 -0.00031 1.15255 D19 2.84198 -0.00002 -0.00061 0.00065 0.00003 2.84201 D20 0.80264 0.00000 -0.00057 0.00073 0.00016 0.80280 D21 -1.33592 -0.00001 -0.00058 0.00075 0.00017 -1.33575 D22 -1.13525 -0.00002 -0.00052 -0.00126 -0.00177 -1.13702 D23 1.08783 -0.00004 -0.00058 -0.00138 -0.00196 1.08587 D24 -3.11779 -0.00001 -0.00054 -0.00102 -0.00156 -3.11935 D25 1.00247 0.00000 -0.00049 -0.00100 -0.00149 1.00097 D26 -3.05764 -0.00002 -0.00055 -0.00112 -0.00167 -3.05932 D27 -0.98007 0.00001 -0.00052 -0.00077 -0.00128 -0.98135 D28 3.02968 -0.00001 -0.00056 -0.00101 -0.00158 3.02810 D29 -1.03043 -0.00003 -0.00063 -0.00113 -0.00176 -1.03219 D30 1.04714 0.00000 -0.00059 -0.00078 -0.00137 1.04577 D31 0.89203 0.00000 0.00074 -0.00224 -0.00149 0.89053 D32 -1.21156 0.00000 0.00078 -0.00237 -0.00158 -1.21314 D33 2.99589 0.00001 0.00074 -0.00216 -0.00142 2.99446 D34 3.12056 -0.00001 0.00067 -0.00234 -0.00167 3.11889 D35 1.01698 -0.00001 0.00071 -0.00247 -0.00176 1.01522 D36 -1.05876 0.00000 0.00067 -0.00227 -0.00160 -1.06036 D37 -1.13317 -0.00002 0.00063 -0.00245 -0.00182 -1.13499 D38 3.04643 -0.00002 0.00067 -0.00258 -0.00191 3.04452 D39 0.97069 -0.00001 0.00062 -0.00237 -0.00175 0.96894 D40 2.89858 0.00000 0.00006 -0.00071 -0.00066 2.89793 D41 0.84701 0.00000 0.00003 -0.00054 -0.00051 0.84650 D42 -1.23705 -0.00001 0.00004 -0.00045 -0.00040 -1.23745 D43 -2.00435 0.00002 0.00132 0.00165 0.00297 -2.00138 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008782 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-3.808609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.364837 -2.228239 0.778128 2 6 0 -2.587634 -1.389774 0.120016 3 1 0 -2.639833 -1.761386 -0.903439 4 1 0 -3.558949 -0.980873 0.391412 5 6 0 -1.505860 -0.331390 0.246711 6 1 0 -1.500007 0.070239 1.263642 7 6 0 -0.137193 -0.899405 -0.116235 8 1 0 -0.179219 -1.254049 -1.147834 9 1 0 0.041825 -1.771452 0.518581 10 6 0 1.045757 0.042456 0.033429 11 1 0 0.980951 0.877210 -0.660363 12 6 0 1.300693 0.530619 1.442077 13 1 0 1.342856 -0.305590 2.141526 14 1 0 0.505157 1.208200 1.745978 15 1 0 2.243454 1.072611 1.480544 16 8 0 -1.917249 0.708245 -0.638137 17 8 0 -1.207842 1.901078 -0.309166 18 1 0 -1.926784 2.465158 -0.008738 19 8 0 2.188598 -0.760331 -0.409383 20 8 0 3.243821 -0.033983 -0.624676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088932 0.000000 3 H 1.766704 1.090083 0.000000 4 H 1.769569 1.088259 1.769354 0.000000 5 C 2.149020 1.518705 2.157228 2.158226 0.000000 6 H 2.503329 2.149988 3.057825 2.470802 1.093384 7 C 2.743735 2.510167 2.761505 3.460167 1.525654 8 H 3.071694 2.725129 2.524231 3.723771 2.134486 9 H 2.463340 2.686743 3.035381 3.688734 2.131437 10 C 4.164467 3.906445 4.208937 4.730610 2.587663 11 H 4.786165 4.299187 4.486798 5.016911 2.909936 12 C 4.635541 4.533745 5.126644 5.196597 3.169968 13 H 4.393452 4.550902 5.220437 5.248485 3.421428 14 H 4.580689 4.354144 5.072358 4.810804 2.943183 15 H 5.711861 5.590509 6.128737 6.250670 4.189382 16 O 3.290757 2.329355 2.586811 2.570655 1.425846 17 O 4.424037 3.594124 3.977110 3.784726 2.319854 18 H 4.779019 3.913285 4.378654 3.833955 2.839561 19 O 4.929372 4.846530 4.955800 5.807254 3.776701 20 O 6.183823 6.033125 6.138324 6.943105 4.838102 6 7 8 9 10 6 H 0.000000 7 C 2.168302 0.000000 8 H 3.051792 1.091666 0.000000 9 H 2.514793 1.093391 1.758837 0.000000 10 C 2.827563 1.519498 2.139364 2.129205 0.000000 11 H 3.241628 2.168568 2.475053 3.047503 1.087365 12 C 2.843890 2.557503 3.476035 2.781568 1.512476 13 H 2.998966 2.764172 3.746488 2.544677 2.157191 14 H 2.355480 2.884866 3.860724 3.255687 2.141035 15 H 3.881404 3.479373 4.265098 3.723068 2.142391 16 O 2.048879 2.454693 2.670419 3.365244 3.110255 17 O 2.431266 3.004366 3.422901 3.966649 2.941183 18 H 2.745310 3.812411 4.264273 4.701314 3.835006 19 O 4.134570 2.348315 2.528958 2.547963 1.465140 20 O 5.106908 3.526858 3.671438 3.818195 2.295741 11 12 13 14 15 11 H 0.000000 12 C 2.154673 0.000000 13 H 3.062772 1.090986 0.000000 14 H 2.475159 1.088278 1.774755 0.000000 15 H 2.493106 1.088133 1.774095 1.763666 0.000000 16 O 2.903206 3.835882 4.402575 3.435405 4.683270 17 O 2.441815 3.352276 4.169092 2.763704 3.975030 18 H 3.376554 4.032854 4.794916 3.251662 4.641986 19 O 2.050108 2.425455 2.725657 3.369669 2.633346 20 O 2.439698 2.892402 3.367390 3.829269 2.580162 16 17 18 19 20 16 O 0.000000 17 O 1.426299 0.000000 18 H 1.866274 0.961936 0.000000 19 O 4.366580 4.316126 5.244108 0.000000 20 O 5.214185 4.864289 5.775833 1.299010 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 -2.345916 -2.230451 0.816160 2 6 0 -2.577532 -1.403155 0.147049 3 1 0 -2.630207 -1.789605 -0.870871 4 1 0 -3.551139 -0.998104 0.415994 5 6 0 -1.503745 -0.334614 0.255058 6 1 0 -1.497674 0.081391 1.266192 7 6 0 -0.131848 -0.896931 -0.104552 8 1 0 -0.174512 -1.266450 -1.130890 9 1 0 0.056179 -1.758477 0.541891 10 6 0 1.044110 0.056222 0.027720 11 1 0 0.970389 0.880545 -0.677560 12 6 0 1.299877 0.566249 1.428448 13 1 0 1.350986 -0.259626 2.139483 14 1 0 0.500026 1.241786 1.725495 15 1 0 2.238446 1.116125 1.456008 16 8 0 -1.926294 0.689135 -0.642954 17 8 0 -1.225249 1.892041 -0.333304 18 1 0 -1.947623 2.454646 -0.038391 19 8 0 2.191779 -0.743739 -0.407655 20 8 0 3.240500 -0.012237 -0.636819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6125074 0.8929106 0.7851817 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 496.2838973385 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 = 496.2717832545 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000740 0.000070 -0.000054 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864917882 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 -0.000002819 -0.000000454 2 6 0.000001423 -0.000003155 -0.000003619 3 1 0.000001854 -0.000004321 -0.000002413 4 1 0.000001911 -0.000001377 0.000000971 5 6 0.000022335 -0.000004872 0.000004914 6 1 -0.000004027 0.000004731 0.000008234 7 6 -0.000005040 0.000004528 -0.000007428 8 1 0.000004702 0.000003605 0.000000641 9 1 0.000005564 -0.000009448 0.000003892 10 6 0.000032542 0.000009219 -0.000018908 11 1 -0.000005051 0.000008699 -0.000000504 12 6 -0.000014736 -0.000012170 0.000005271 13 1 -0.000005982 0.000006239 0.000005872 14 1 0.000007467 -0.000000638 0.000006467 15 1 0.000005357 0.000001132 -0.000002651 16 8 -0.000030170 -0.000036390 -0.000014546 17 8 -0.000015016 0.000048277 0.000009772 18 1 0.000017400 0.000003715 -0.000003871 19 8 0.000039335 0.000005560 -0.000008409 20 8 -0.000057406 -0.000020514 0.000016770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057406 RMS 0.000015446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061847 RMS 0.000013785 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.42D-07 DEPred=-3.81D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 7.88D-03 DXMaxT set to 5.77D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00372 0.00409 0.00496 0.00582 Eigenvalues --- 0.00869 0.01531 0.03257 0.03870 0.04377 Eigenvalues --- 0.04821 0.05112 0.05584 0.05636 0.05687 Eigenvalues --- 0.05718 0.05827 0.07889 0.08041 0.08906 Eigenvalues --- 0.12914 0.15491 0.15898 0.15996 0.16002 Eigenvalues --- 0.16037 0.16094 0.16447 0.16871 0.18551 Eigenvalues --- 0.19369 0.19886 0.24242 0.26400 0.28375 Eigenvalues --- 0.29384 0.30249 0.30739 0.32282 0.33831 Eigenvalues --- 0.33911 0.34017 0.34136 0.34166 0.34220 Eigenvalues --- 0.34285 0.34371 0.34611 0.35053 0.35266 Eigenvalues --- 0.37711 0.45908 0.51376 0.58716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.15857950D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98945 0.02428 0.00153 -0.00641 -0.00885 Iteration 1 RMS(Cart)= 0.00078026 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00002 -0.00003 -0.00001 2.05777 R2 2.05996 0.00000 0.00001 -0.00002 -0.00001 2.05995 R3 2.05651 0.00000 0.00002 -0.00003 -0.00002 2.05650 R4 2.86994 0.00001 0.00000 0.00002 0.00002 2.86995 R5 2.06620 0.00001 0.00002 -0.00002 0.00000 2.06620 R6 2.88307 0.00001 0.00001 -0.00004 -0.00003 2.88304 R7 2.69446 0.00003 0.00003 0.00001 0.00004 2.69450 R8 2.06295 0.00000 0.00002 -0.00004 -0.00002 2.06293 R9 2.06621 0.00001 0.00001 0.00000 0.00001 2.06622 R10 2.87144 0.00000 0.00001 -0.00001 0.00000 2.87143 R11 2.05482 0.00001 0.00001 0.00000 0.00001 2.05483 R12 2.85817 0.00001 0.00001 0.00000 0.00002 2.85818 R13 2.76871 -0.00001 0.00001 -0.00005 -0.00004 2.76867 R14 2.06167 0.00000 0.00002 -0.00003 -0.00002 2.06165 R15 2.05655 0.00000 0.00002 -0.00003 -0.00002 2.05653 R16 2.05627 0.00001 0.00002 -0.00002 0.00000 2.05627 R17 2.69532 0.00005 0.00002 0.00006 0.00007 2.69539 R18 1.81780 -0.00001 0.00004 -0.00009 -0.00005 1.81774 R19 2.45477 -0.00006 0.00005 -0.00011 -0.00006 2.45472 A1 1.89097 0.00000 0.00001 -0.00002 -0.00001 1.89096 A2 1.89780 0.00000 0.00000 -0.00003 -0.00003 1.89778 A3 1.91819 0.00000 -0.00001 0.00005 0.00004 1.91823 A4 1.89599 0.00000 0.00000 0.00001 0.00001 1.89600 A5 1.92838 0.00000 0.00001 0.00001 0.00001 1.92839 A6 1.93168 0.00000 -0.00001 -0.00001 -0.00002 1.93166 A7 1.91494 0.00001 0.00000 0.00002 0.00002 1.91496 A8 1.93874 -0.00002 -0.00001 -0.00001 -0.00002 1.93872 A9 1.82435 -0.00001 -0.00003 -0.00003 -0.00006 1.82429 A10 1.93180 0.00000 0.00000 0.00005 0.00005 1.93185 A11 1.88694 0.00000 0.00003 -0.00007 -0.00004 1.88690 A12 1.96348 0.00003 0.00001 0.00003 0.00004 1.96352 A13 1.88727 -0.00001 0.00002 0.00002 0.00004 1.88732 A14 1.88147 -0.00001 0.00000 -0.00004 -0.00004 1.88142 A15 2.03108 0.00004 -0.00002 0.00012 0.00010 2.03117 A16 1.87114 0.00001 0.00000 0.00000 0.00000 1.87114 A17 1.90119 -0.00001 0.00000 0.00003 0.00003 1.90122 A18 1.88569 -0.00002 0.00001 -0.00014 -0.00013 1.88556 A19 1.94615 0.00001 0.00001 0.00003 0.00004 1.94620 A20 2.00757 0.00000 0.00000 -0.00006 -0.00006 2.00751 A21 1.81096 -0.00001 -0.00003 -0.00005 -0.00008 1.81087 A22 1.93533 0.00000 -0.00001 -0.00001 -0.00002 1.93531 A23 1.84864 0.00001 0.00003 0.00005 0.00008 1.84872 A24 1.90377 0.00000 0.00000 0.00005 0.00005 1.90382 A25 1.93503 0.00001 0.00001 0.00009 0.00010 1.93513 A26 1.91540 0.00001 -0.00002 0.00003 0.00001 1.91541 A27 1.91742 -0.00001 0.00000 -0.00008 -0.00009 1.91733 A28 1.90333 -0.00001 0.00001 -0.00003 -0.00003 1.90330 A29 1.90247 0.00000 0.00000 0.00002 0.00002 1.90249 A30 1.88952 0.00000 0.00001 -0.00002 -0.00001 1.88950 A31 1.89985 0.00004 -0.00002 0.00006 0.00005 1.89990 A32 1.76269 0.00003 -0.00001 0.00013 0.00012 1.76281 A33 1.95773 -0.00004 -0.00006 -0.00003 -0.00009 1.95764 D1 -1.10792 0.00000 0.00001 0.00018 0.00019 -1.10773 D2 1.03367 0.00000 0.00001 0.00025 0.00025 1.03392 D3 -3.12770 0.00001 0.00000 0.00026 0.00026 -3.12744 D4 3.08937 0.00000 0.00000 0.00017 0.00018 3.08955 D5 -1.05222 -0.00001 0.00000 0.00024 0.00024 -1.05198 D6 1.06959 0.00001 -0.00001 0.00025 0.00024 1.06984 D7 0.98854 0.00000 0.00001 0.00017 0.00017 0.98871 D8 3.13013 -0.00001 0.00000 0.00023 0.00023 3.13036 D9 -1.03124 0.00001 -0.00001 0.00025 0.00024 -1.03100 D10 1.04559 0.00000 0.00020 0.00067 0.00087 1.04646 D11 -0.97203 0.00000 0.00020 0.00068 0.00087 -0.97116 D12 -3.09233 0.00001 0.00020 0.00081 0.00101 -3.09132 D13 -3.10577 -0.00001 0.00020 0.00072 0.00092 -3.10485 D14 1.15979 0.00000 0.00019 0.00073 0.00092 1.16071 D15 -0.96051 0.00000 0.00020 0.00086 0.00106 -0.95945 D16 -0.99271 0.00001 0.00024 0.00069 0.00093 -0.99178 D17 -3.01034 0.00002 0.00023 0.00070 0.00093 -3.00940 D18 1.15255 0.00002 0.00024 0.00083 0.00107 1.15362 D19 2.84201 0.00000 -0.00003 0.00034 0.00031 2.84232 D20 0.80280 0.00000 -0.00002 0.00036 0.00033 0.80313 D21 -1.33575 -0.00002 -0.00005 0.00032 0.00027 -1.33548 D22 -1.13702 0.00000 -0.00003 -0.00066 -0.00068 -1.13771 D23 1.08587 0.00000 -0.00003 -0.00070 -0.00073 1.08514 D24 -3.11935 -0.00001 -0.00005 -0.00071 -0.00076 -3.12011 D25 1.00097 0.00001 -0.00002 -0.00051 -0.00053 1.00044 D26 -3.05932 0.00001 -0.00002 -0.00056 -0.00058 -3.05990 D27 -0.98135 0.00000 -0.00004 -0.00056 -0.00060 -0.98196 D28 3.02810 0.00000 -0.00002 -0.00058 -0.00059 3.02751 D29 -1.03219 0.00000 -0.00002 -0.00062 -0.00064 -1.03283 D30 1.04577 -0.00001 -0.00004 -0.00062 -0.00066 1.04511 D31 0.89053 -0.00001 -0.00007 -0.00085 -0.00092 0.88961 D32 -1.21314 -0.00001 -0.00007 -0.00088 -0.00096 -1.21410 D33 2.99446 -0.00001 -0.00007 -0.00082 -0.00089 2.99357 D34 3.11889 0.00000 -0.00006 -0.00087 -0.00094 3.11796 D35 1.01522 0.00000 -0.00007 -0.00091 -0.00097 1.01424 D36 -1.06036 0.00000 -0.00006 -0.00085 -0.00091 -1.06127 D37 -1.13499 0.00001 -0.00003 -0.00079 -0.00082 -1.13580 D38 3.04452 0.00000 -0.00003 -0.00082 -0.00085 3.04367 D39 0.96894 0.00001 -0.00003 -0.00076 -0.00079 0.96815 D40 2.89793 0.00001 0.00006 0.00019 0.00025 2.89818 D41 0.84650 0.00000 0.00004 0.00016 0.00020 0.84670 D42 -1.23745 0.00000 0.00003 0.00012 0.00016 -1.23729 D43 -2.00138 -0.00001 0.00014 -0.00052 -0.00037 -2.00176 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002903 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-5.101024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.364206 -2.228188 0.778850 2 6 0 -2.587364 -1.389928 0.120608 3 1 0 -2.639837 -1.761815 -0.902730 4 1 0 -3.558659 -0.981156 0.392235 5 6 0 -1.505769 -0.331273 0.246675 6 1 0 -1.499525 0.070498 1.263550 7 6 0 -0.137178 -0.899016 -0.116916 8 1 0 -0.179346 -1.252949 -1.148741 9 1 0 0.041923 -1.771503 0.517281 10 6 0 1.045906 0.042584 0.033321 11 1 0 0.981473 0.877565 -0.660243 12 6 0 1.300452 0.530308 1.442200 13 1 0 1.341320 -0.305956 2.141644 14 1 0 0.505457 1.208701 1.745674 15 1 0 2.243748 1.071324 1.481237 16 8 0 -1.917927 0.708166 -0.638077 17 8 0 -1.208394 1.901194 -0.309917 18 1 0 -1.927123 2.465442 -0.009384 19 8 0 2.188638 -0.760403 -0.409338 20 8 0 3.244115 -0.034249 -0.623859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088927 0.000000 3 H 1.766688 1.090080 0.000000 4 H 1.769541 1.088251 1.769349 0.000000 5 C 2.149049 1.518714 2.157242 2.158215 0.000000 6 H 2.503311 2.150013 3.057851 2.470870 1.093386 7 C 2.743857 2.510144 2.761381 3.460132 1.525638 8 H 3.072509 2.725538 2.524576 3.724007 2.134495 9 H 2.463014 2.686279 3.034528 3.688424 2.131394 10 C 4.164263 3.906451 4.209127 4.730632 2.587728 11 H 4.786467 4.299750 4.487652 5.017505 2.910355 12 C 4.634550 4.533103 5.126246 5.195951 3.169617 13 H 4.391253 4.549080 5.218941 5.246533 3.420155 14 H 4.580603 4.354222 5.072562 4.810853 2.943390 15 H 5.710813 5.590055 6.128572 6.250322 4.189308 16 O 3.290749 2.329324 2.586891 2.570477 1.425866 17 O 4.424152 3.594217 3.977197 3.784800 2.319943 18 H 4.779385 3.913655 4.379010 3.834351 2.839845 19 O 4.928953 4.846374 4.955849 5.807122 3.776658 20 O 6.183383 6.033095 6.138660 6.943112 4.838124 6 7 8 9 10 6 H 0.000000 7 C 2.168325 0.000000 8 H 3.051808 1.091654 0.000000 9 H 2.515143 1.093398 1.758831 0.000000 10 C 2.827271 1.519497 2.139373 2.129111 0.000000 11 H 3.241557 2.168600 2.474918 3.047439 1.087371 12 C 2.843098 2.557458 3.476029 2.781673 1.512485 13 H 2.997192 2.763833 3.746445 2.544566 2.157262 14 H 2.355398 2.885254 3.860869 3.256598 2.141044 15 H 3.880868 3.479245 4.265022 3.722757 2.142334 16 O 2.048870 2.454732 2.670096 3.365208 3.110962 17 O 2.431462 3.004318 3.422160 3.966895 2.941787 18 H 2.745717 3.812485 4.263718 4.701726 3.835488 19 O 4.134186 2.348222 2.529163 2.547417 1.465118 20 O 5.106408 3.526748 3.671622 3.817628 2.295628 11 12 13 14 15 11 H 0.000000 12 C 2.154670 0.000000 13 H 3.062806 1.090976 0.000000 14 H 2.474809 1.088269 1.774724 0.000000 15 H 2.493355 1.088132 1.774096 1.763648 0.000000 16 O 2.904430 3.836294 4.402043 3.435927 4.684327 17 O 2.442552 3.353140 4.169257 2.764468 3.976707 18 H 3.377115 4.033495 4.794819 3.252241 4.643456 19 O 2.050156 2.425490 2.726165 3.369650 2.632971 20 O 2.439728 2.892257 3.367857 3.828819 2.579623 16 17 18 19 20 16 O 0.000000 17 O 1.426339 0.000000 18 H 1.866375 0.961909 0.000000 19 O 4.367253 4.316689 5.244571 0.000000 20 O 5.215176 4.865113 5.776481 1.298980 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 -2.344847 -2.231023 0.816143 2 6 0 -2.576987 -1.403698 0.147258 3 1 0 -2.629956 -1.790019 -0.870693 4 1 0 -3.550608 -0.999016 0.416672 5 6 0 -1.503524 -0.334791 0.254988 6 1 0 -1.497045 0.080951 1.266230 7 6 0 -0.131656 -0.896509 -0.105600 8 1 0 -0.174493 -1.264912 -1.132319 9 1 0 0.056622 -1.758739 0.539867 10 6 0 1.044317 0.056501 0.027545 11 1 0 0.970802 0.881331 -0.677172 12 6 0 1.299733 0.565558 1.428699 13 1 0 1.349715 -0.260663 2.139396 14 1 0 0.500344 1.241675 1.725639 15 1 0 2.238773 1.114589 1.456993 16 8 0 -1.927049 0.689062 -0.642478 17 8 0 -1.226025 1.892125 -0.333209 18 1 0 -1.948243 2.454681 -0.037913 19 8 0 2.191959 -0.743324 -0.408081 20 8 0 3.240819 -0.011766 -0.636254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6125749 0.8928015 0.7851002 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 496.2747955767 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 = 496.2626816607 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000010 -0.000078 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864917965 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002138 -0.000002975 0.000002525 2 6 0.000000982 0.000000453 -0.000004562 3 1 0.000001721 -0.000003407 -0.000004822 4 1 -0.000003547 0.000000825 0.000000605 5 6 0.000010772 0.000012305 -0.000000622 6 1 -0.000001891 -0.000003040 0.000008807 7 6 -0.000002095 0.000002209 0.000001709 8 1 -0.000001512 -0.000000936 -0.000004774 9 1 0.000004545 -0.000007049 0.000001098 10 6 -0.000003091 -0.000000388 -0.000002055 11 1 -0.000001003 0.000006337 -0.000001349 12 6 -0.000002507 -0.000002192 -0.000005452 13 1 -0.000002806 -0.000002140 0.000005297 14 1 -0.000001662 0.000003719 0.000004313 15 1 0.000005737 0.000004599 0.000002257 16 8 -0.000024321 -0.000014969 -0.000008406 17 8 0.000026712 0.000002303 0.000000722 18 1 -0.000014285 0.000004320 0.000003588 19 8 0.000024986 0.000013830 -0.000004007 20 8 -0.000018874 -0.000013804 0.000005126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026712 RMS 0.000008205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024888 RMS 0.000004520 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= -8.30D-08 DEPred=-5.10D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.51D-03 DXMaxT set to 5.77D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00373 0.00409 0.00491 0.00579 Eigenvalues --- 0.00878 0.01550 0.03303 0.03871 0.04388 Eigenvalues --- 0.04822 0.05181 0.05570 0.05613 0.05686 Eigenvalues --- 0.05706 0.05842 0.07896 0.08018 0.08908 Eigenvalues --- 0.12897 0.15684 0.15859 0.15997 0.16019 Eigenvalues --- 0.16035 0.16068 0.16658 0.16897 0.18745 Eigenvalues --- 0.19435 0.19882 0.23726 0.26625 0.28680 Eigenvalues --- 0.29521 0.30239 0.30928 0.32709 0.33841 Eigenvalues --- 0.34012 0.34052 0.34134 0.34197 0.34233 Eigenvalues --- 0.34299 0.34399 0.34757 0.35390 0.36438 Eigenvalues --- 0.37431 0.48335 0.52911 0.58668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.06144554D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33383 -0.28510 -0.03746 -0.00666 -0.00461 Iteration 1 RMS(Cart)= 0.00049839 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 -0.00001 0.00001 0.00001 2.05778 R2 2.05995 0.00000 -0.00001 0.00002 0.00001 2.05996 R3 2.05650 0.00000 -0.00001 0.00002 0.00001 2.05651 R4 2.86995 0.00000 0.00000 0.00000 0.00000 2.86995 R5 2.06620 0.00001 0.00000 0.00002 0.00002 2.06622 R6 2.88304 0.00000 -0.00002 0.00001 -0.00001 2.88303 R7 2.69450 0.00000 0.00002 0.00001 0.00002 2.69452 R8 2.06293 0.00000 -0.00001 0.00002 0.00001 2.06293 R9 2.06622 0.00001 0.00000 0.00002 0.00002 2.06624 R10 2.87143 0.00000 0.00000 0.00003 0.00003 2.87146 R11 2.05483 0.00001 0.00000 0.00001 0.00001 2.05484 R12 2.85818 0.00001 0.00000 0.00002 0.00002 2.85820 R13 2.76867 0.00001 -0.00002 0.00003 0.00001 2.76868 R14 2.06165 0.00001 -0.00001 0.00002 0.00001 2.06165 R15 2.05653 0.00000 -0.00001 0.00002 0.00001 2.05654 R16 2.05627 0.00001 -0.00001 0.00003 0.00002 2.05629 R17 2.69539 0.00001 0.00001 0.00004 0.00005 2.69544 R18 1.81774 0.00001 -0.00003 0.00004 0.00001 1.81776 R19 2.45472 -0.00002 -0.00001 -0.00002 -0.00003 2.45468 A1 1.89096 0.00000 0.00000 0.00001 0.00000 1.89096 A2 1.89778 0.00000 -0.00001 0.00000 -0.00001 1.89777 A3 1.91823 0.00000 0.00001 -0.00002 -0.00001 1.91822 A4 1.89600 0.00000 0.00000 0.00001 0.00001 1.89601 A5 1.92839 0.00000 0.00000 0.00000 0.00001 1.92840 A6 1.93166 0.00000 -0.00001 0.00000 -0.00001 1.93165 A7 1.91496 0.00000 0.00001 -0.00002 -0.00001 1.91495 A8 1.93872 0.00000 0.00000 -0.00002 -0.00002 1.93870 A9 1.82429 -0.00001 -0.00003 -0.00005 -0.00008 1.82421 A10 1.93185 0.00000 0.00002 0.00001 0.00003 1.93188 A11 1.88690 0.00000 -0.00002 0.00008 0.00006 1.88695 A12 1.96352 0.00000 0.00002 0.00001 0.00003 1.96355 A13 1.88732 0.00000 0.00001 -0.00002 -0.00001 1.88731 A14 1.88142 0.00000 -0.00002 0.00003 0.00001 1.88143 A15 2.03117 0.00000 0.00004 0.00001 0.00005 2.03123 A16 1.87114 0.00000 0.00000 -0.00002 -0.00001 1.87113 A17 1.90122 0.00000 0.00001 0.00003 0.00004 1.90126 A18 1.88556 0.00000 -0.00006 -0.00002 -0.00008 1.88548 A19 1.94620 0.00000 0.00001 0.00003 0.00004 1.94623 A20 2.00751 0.00000 -0.00002 0.00001 -0.00001 2.00750 A21 1.81087 0.00000 -0.00002 -0.00001 -0.00004 1.81084 A22 1.93531 0.00000 -0.00002 -0.00002 -0.00004 1.93528 A23 1.84872 0.00000 0.00002 0.00001 0.00003 1.84876 A24 1.90382 0.00000 0.00003 -0.00002 0.00001 1.90383 A25 1.93513 0.00000 0.00004 0.00001 0.00005 1.93518 A26 1.91541 0.00000 -0.00001 0.00001 0.00000 1.91540 A27 1.91733 0.00000 -0.00004 0.00001 -0.00002 1.91731 A28 1.90330 0.00000 0.00000 -0.00002 -0.00002 1.90328 A29 1.90249 0.00000 0.00001 0.00000 0.00001 1.90250 A30 1.88950 0.00000 0.00000 -0.00002 -0.00002 1.88948 A31 1.89990 -0.00001 0.00001 -0.00007 -0.00005 1.89984 A32 1.76281 -0.00001 0.00003 -0.00008 -0.00005 1.76276 A33 1.95764 0.00000 -0.00002 0.00004 0.00002 1.95766 D1 -1.10773 0.00000 0.00007 0.00020 0.00028 -1.10746 D2 1.03392 0.00000 0.00010 0.00019 0.00029 1.03421 D3 -3.12744 0.00000 0.00011 0.00015 0.00026 -3.12718 D4 3.08955 0.00000 0.00007 0.00021 0.00027 3.08982 D5 -1.05198 0.00000 0.00010 0.00019 0.00029 -1.05170 D6 1.06984 0.00000 0.00010 0.00016 0.00026 1.07010 D7 0.98871 0.00000 0.00007 0.00019 0.00026 0.98897 D8 3.13036 0.00000 0.00010 0.00017 0.00027 3.13063 D9 -1.03100 0.00000 0.00010 0.00014 0.00024 -1.03076 D10 1.04646 0.00000 0.00024 0.00021 0.00045 1.04691 D11 -0.97116 0.00000 0.00024 0.00023 0.00047 -0.97069 D12 -3.09132 0.00000 0.00030 0.00023 0.00053 -3.09079 D13 -3.10485 0.00000 0.00027 0.00018 0.00044 -3.10441 D14 1.16071 0.00000 0.00027 0.00019 0.00046 1.16117 D15 -0.95945 0.00000 0.00033 0.00020 0.00052 -0.95893 D16 -0.99178 0.00000 0.00026 0.00029 0.00055 -0.99123 D17 -3.00940 0.00000 0.00026 0.00031 0.00057 -3.00884 D18 1.15362 0.00001 0.00032 0.00031 0.00063 1.15425 D19 2.84232 0.00000 0.00014 0.00040 0.00054 2.84285 D20 0.80313 0.00000 0.00015 0.00042 0.00057 0.80369 D21 -1.33548 0.00000 0.00013 0.00034 0.00048 -1.33501 D22 -1.13771 0.00000 -0.00033 -0.00021 -0.00055 -1.13825 D23 1.08514 0.00000 -0.00036 -0.00021 -0.00057 1.08457 D24 -3.12011 0.00000 -0.00035 -0.00023 -0.00058 -3.12069 D25 1.00044 0.00000 -0.00027 -0.00022 -0.00049 0.99995 D26 -3.05990 0.00000 -0.00030 -0.00021 -0.00051 -3.06041 D27 -0.98196 0.00000 -0.00028 -0.00024 -0.00052 -0.98248 D28 3.02751 0.00000 -0.00029 -0.00024 -0.00053 3.02698 D29 -1.03283 0.00000 -0.00032 -0.00023 -0.00055 -1.03338 D30 1.04511 0.00000 -0.00030 -0.00026 -0.00056 1.04455 D31 0.88961 0.00000 -0.00041 -0.00029 -0.00070 0.88891 D32 -1.21410 0.00000 -0.00043 -0.00028 -0.00071 -1.21481 D33 2.99357 0.00000 -0.00040 -0.00027 -0.00067 2.99290 D34 3.11796 0.00000 -0.00043 -0.00026 -0.00069 3.11727 D35 1.01424 0.00000 -0.00044 -0.00025 -0.00069 1.01355 D36 -1.06127 0.00000 -0.00041 -0.00024 -0.00066 -1.06193 D37 -1.13580 0.00000 -0.00039 -0.00027 -0.00066 -1.13646 D38 3.04367 0.00000 -0.00041 -0.00026 -0.00067 3.04300 D39 0.96815 0.00000 -0.00038 -0.00025 -0.00063 0.96752 D40 2.89818 0.00000 0.00005 0.00015 0.00020 2.89838 D41 0.84670 0.00000 0.00004 0.00012 0.00016 0.84687 D42 -1.23729 0.00000 0.00004 0.00015 0.00018 -1.23711 D43 -2.00176 0.00000 -0.00008 -0.00017 -0.00025 -2.00201 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.372879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.363877 -2.228197 0.779273 2 6 0 -2.587231 -1.390057 0.120940 3 1 0 -2.639795 -1.762094 -0.902345 4 1 0 -3.558541 -0.981365 0.392655 5 6 0 -1.505752 -0.331250 0.246729 6 1 0 -1.499256 0.070453 1.263639 7 6 0 -0.137212 -0.898784 -0.117353 8 1 0 -0.179548 -1.252227 -1.149341 9 1 0 0.042012 -1.771588 0.516393 10 6 0 1.045948 0.042693 0.033220 11 1 0 0.981765 0.877780 -0.660248 12 6 0 1.300248 0.530250 1.442214 13 1 0 1.340192 -0.306000 2.141734 14 1 0 0.505632 1.209253 1.745326 15 1 0 2.243932 1.070586 1.481623 16 8 0 -1.918430 0.708122 -0.637879 17 8 0 -1.208455 1.901093 -0.310348 18 1 0 -1.926945 2.465536 -0.009587 19 8 0 2.188663 -0.760412 -0.409276 20 8 0 3.244351 -0.034448 -0.623296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088930 0.000000 3 H 1.766697 1.090085 0.000000 4 H 1.769544 1.088256 1.769366 0.000000 5 C 2.149044 1.518714 2.157252 2.158214 0.000000 6 H 2.503193 2.150010 3.057866 2.470949 1.093396 7 C 2.743960 2.510125 2.761238 3.460118 1.525631 8 H 3.073005 2.725720 2.524636 3.724071 2.134485 9 H 2.462905 2.686051 3.033974 3.688326 2.131400 10 C 4.164186 3.906464 4.209185 4.730667 2.587777 11 H 4.786715 4.300125 4.488122 5.017908 2.910687 12 C 4.634040 4.532751 5.125986 5.195611 3.169385 13 H 4.389906 4.547906 5.217942 5.245282 3.419222 14 H 4.580764 4.354405 5.072748 4.811031 2.943570 15 H 5.710268 5.589844 6.128471 6.250203 4.189300 16 O 3.290701 2.329261 2.586943 2.570278 1.425878 17 O 4.424174 3.594260 3.977202 3.784928 2.319930 18 H 4.779576 3.913900 4.379273 3.834714 2.839915 19 O 4.928759 4.846313 4.955854 5.807087 3.776668 20 O 6.183199 6.033151 6.138876 6.943208 4.838234 6 7 8 9 10 6 H 0.000000 7 C 2.168346 0.000000 8 H 3.051817 1.091656 0.000000 9 H 2.515353 1.093409 1.758833 0.000000 10 C 2.827148 1.519513 2.139419 2.129075 0.000000 11 H 3.241695 2.168646 2.474832 3.047420 1.087377 12 C 2.842626 2.557475 3.476086 2.781862 1.512495 13 H 2.995869 2.763619 3.746483 2.544593 2.157313 14 H 2.355517 2.885592 3.861017 3.257397 2.141053 15 H 3.880623 3.479222 4.265054 3.722643 2.142334 16 O 2.048927 2.454757 2.669882 3.365210 3.111384 17 O 2.431717 3.004017 3.421401 3.966832 2.941772 18 H 2.745988 3.812271 4.263121 4.701773 3.835374 19 O 4.133973 2.348204 2.529427 2.547047 1.465121 20 O 5.106205 3.526758 3.671892 3.817266 2.295635 11 12 13 14 15 11 H 0.000000 12 C 2.154658 0.000000 13 H 3.062827 1.090981 0.000000 14 H 2.474543 1.088273 1.774718 0.000000 15 H 2.493561 1.088143 1.774114 1.763648 0.000000 16 O 2.905239 3.836445 4.401513 3.436113 4.684968 17 O 2.442675 3.353248 4.168882 2.764513 3.977421 18 H 3.377117 4.033340 4.794141 3.251983 4.643900 19 O 2.050186 2.425511 2.726545 3.369642 2.632699 20 O 2.439840 2.892188 3.368227 3.828544 2.579267 16 17 18 19 20 16 O 0.000000 17 O 1.426367 0.000000 18 H 1.866368 0.961915 0.000000 19 O 4.367730 4.316689 5.244494 0.000000 20 O 5.215930 4.865361 5.776578 1.298963 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 -2.344383 -2.231212 0.816251 2 6 0 -2.576769 -1.403910 0.147417 3 1 0 -2.629845 -1.790219 -0.870538 4 1 0 -3.550409 -0.999383 0.417017 5 6 0 -1.503455 -0.334837 0.255006 6 1 0 -1.496707 0.080677 1.266350 7 6 0 -0.131635 -0.896249 -0.106208 8 1 0 -0.174664 -1.264003 -1.133155 9 1 0 0.056818 -1.758899 0.538666 10 6 0 1.044389 0.056662 0.027391 11 1 0 0.971073 0.881712 -0.677098 12 6 0 1.299587 0.565334 1.428736 13 1 0 1.348696 -0.260991 2.139378 14 1 0 0.500557 1.241985 1.725438 15 1 0 2.239003 1.113720 1.457468 16 8 0 -1.927562 0.689077 -0.642135 17 8 0 -1.226129 1.892051 -0.333324 18 1 0 -1.948118 2.454736 -0.037690 19 8 0 2.192028 -0.743171 -0.408236 20 8 0 3.241071 -0.011722 -0.635821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6127877 0.8927481 0.7850598 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 496.2723387837 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 = 496.2602247819 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000000 -0.000022 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864917985 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001200 -0.000001408 0.000000780 2 6 -0.000001285 -0.000004748 -0.000002102 3 1 0.000000721 -0.000001602 -0.000001522 4 1 -0.000000953 -0.000000891 -0.000000750 5 6 -0.000002619 0.000012051 -0.000009596 6 1 -0.000000640 -0.000001189 0.000002037 7 6 0.000006594 0.000002385 0.000002007 8 1 -0.000000561 -0.000000594 -0.000002306 9 1 0.000001386 -0.000000136 -0.000000955 10 6 -0.000008660 0.000001583 0.000003957 11 1 0.000000935 0.000001061 -0.000000732 12 6 0.000000209 0.000002037 -0.000004619 13 1 -0.000000221 -0.000001789 0.000001588 14 1 -0.000001780 0.000000718 0.000003262 15 1 -0.000000507 0.000001735 0.000001473 16 8 -0.000001500 -0.000011187 0.000008424 17 8 0.000008181 -0.000000314 -0.000001945 18 1 -0.000005649 0.000002572 0.000002200 19 8 0.000013668 0.000004669 -0.000003120 20 8 -0.000008516 -0.000004953 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013668 RMS 0.000004341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011296 RMS 0.000002204 Search for a local minimum. Step number 10 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 10 DE= -2.06D-08 DEPred=-1.37D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.29D-03 DXMaxT set to 5.77D-01 ITU= 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00373 0.00422 0.00490 0.00583 Eigenvalues --- 0.00854 0.01476 0.03292 0.03875 0.04425 Eigenvalues --- 0.04818 0.05218 0.05587 0.05609 0.05686 Eigenvalues --- 0.05705 0.05833 0.07895 0.08051 0.08918 Eigenvalues --- 0.12855 0.15460 0.15960 0.15993 0.16005 Eigenvalues --- 0.16028 0.16081 0.16652 0.16902 0.18866 Eigenvalues --- 0.19418 0.19878 0.23876 0.27017 0.28561 Eigenvalues --- 0.29639 0.30276 0.31444 0.32514 0.33864 Eigenvalues --- 0.34011 0.34041 0.34118 0.34195 0.34226 Eigenvalues --- 0.34302 0.34414 0.34782 0.35561 0.35774 Eigenvalues --- 0.37233 0.47419 0.52981 0.57023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.62967060D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.21298 -0.24633 0.01750 0.01644 -0.00059 Iteration 1 RMS(Cart)= 0.00011838 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R2 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R3 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R4 2.86995 0.00001 0.00000 0.00002 0.00002 2.86997 R5 2.06622 0.00000 0.00001 0.00000 0.00001 2.06623 R6 2.88303 0.00000 0.00000 0.00001 0.00001 2.88304 R7 2.69452 -0.00001 0.00000 -0.00003 -0.00003 2.69449 R8 2.06293 0.00000 0.00000 0.00000 0.00001 2.06294 R9 2.06624 0.00000 0.00001 0.00000 0.00000 2.06624 R10 2.87146 0.00000 0.00001 -0.00001 -0.00001 2.87146 R11 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R12 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R13 2.76868 0.00001 0.00000 0.00002 0.00002 2.76870 R14 2.06165 0.00000 0.00000 0.00000 0.00001 2.06166 R15 2.05654 0.00000 0.00000 0.00000 0.00001 2.05654 R16 2.05629 0.00000 0.00001 0.00000 0.00000 2.05629 R17 2.69544 0.00000 0.00001 0.00001 0.00002 2.69547 R18 1.81776 0.00001 0.00001 0.00000 0.00001 1.81777 R19 2.45468 -0.00001 -0.00001 -0.00002 -0.00002 2.45466 A1 1.89096 0.00000 0.00000 0.00000 0.00000 1.89096 A2 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A3 1.91822 0.00000 0.00000 -0.00001 -0.00001 1.91821 A4 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A5 1.92840 0.00000 0.00000 0.00001 0.00001 1.92841 A6 1.93165 0.00000 0.00000 0.00000 0.00000 1.93165 A7 1.91495 0.00000 0.00000 -0.00001 -0.00001 1.91494 A8 1.93870 0.00000 0.00000 0.00000 -0.00001 1.93870 A9 1.82421 0.00000 -0.00001 0.00000 -0.00001 1.82420 A10 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A11 1.88695 0.00000 0.00002 -0.00001 0.00001 1.88696 A12 1.96355 0.00000 0.00000 0.00001 0.00002 1.96356 A13 1.88731 0.00000 0.00000 0.00000 -0.00001 1.88730 A14 1.88143 0.00000 0.00000 -0.00001 0.00000 1.88143 A15 2.03123 0.00000 0.00000 0.00002 0.00002 2.03125 A16 1.87113 0.00000 0.00000 0.00000 -0.00001 1.87112 A17 1.90126 0.00000 0.00001 0.00001 0.00002 1.90127 A18 1.88548 0.00000 -0.00001 -0.00002 -0.00002 1.88546 A19 1.94623 0.00000 0.00001 0.00001 0.00001 1.94625 A20 2.00750 0.00000 0.00000 0.00000 0.00000 2.00750 A21 1.81084 0.00000 -0.00001 -0.00001 -0.00002 1.81082 A22 1.93528 0.00000 -0.00001 0.00001 0.00001 1.93528 A23 1.84876 0.00000 0.00001 -0.00001 -0.00001 1.84875 A24 1.90383 0.00000 0.00000 0.00000 0.00000 1.90384 A25 1.93518 0.00000 0.00001 -0.00001 0.00000 1.93518 A26 1.91540 0.00000 0.00000 0.00002 0.00002 1.91542 A27 1.91731 0.00000 0.00000 0.00000 0.00000 1.91731 A28 1.90328 0.00000 -0.00001 -0.00001 -0.00001 1.90327 A29 1.90250 0.00000 0.00000 0.00000 0.00000 1.90249 A30 1.88948 0.00000 0.00000 0.00000 -0.00001 1.88948 A31 1.89984 0.00000 -0.00001 0.00001 0.00000 1.89984 A32 1.76276 0.00000 -0.00001 0.00000 -0.00001 1.76275 A33 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 D1 -1.10746 0.00000 0.00005 0.00010 0.00015 -1.10731 D2 1.03421 0.00000 0.00005 0.00009 0.00014 1.03435 D3 -3.12718 0.00000 0.00004 0.00011 0.00015 -3.12703 D4 3.08982 0.00000 0.00005 0.00009 0.00015 3.08997 D5 -1.05170 0.00000 0.00005 0.00009 0.00014 -1.05156 D6 1.07010 0.00000 0.00004 0.00011 0.00015 1.07024 D7 0.98897 0.00000 0.00005 0.00009 0.00014 0.98910 D8 3.13063 0.00000 0.00005 0.00008 0.00013 3.13076 D9 -1.03076 0.00000 0.00004 0.00010 0.00014 -1.03062 D10 1.04691 0.00000 0.00008 0.00004 0.00012 1.04703 D11 -0.97069 0.00000 0.00008 0.00005 0.00013 -0.97056 D12 -3.09079 0.00000 0.00009 0.00006 0.00015 -3.09064 D13 -3.10441 0.00000 0.00007 0.00003 0.00010 -3.10431 D14 1.16117 0.00000 0.00007 0.00004 0.00011 1.16128 D15 -0.95893 0.00000 0.00008 0.00005 0.00013 -0.95880 D16 -0.99123 0.00000 0.00010 0.00003 0.00012 -0.99111 D17 -3.00884 0.00000 0.00010 0.00004 0.00013 -3.00870 D18 1.15425 0.00000 0.00010 0.00005 0.00015 1.15441 D19 2.84285 0.00000 0.00011 0.00012 0.00023 2.84308 D20 0.80369 0.00000 0.00011 0.00013 0.00024 0.80393 D21 -1.33501 0.00000 0.00009 0.00013 0.00022 -1.33478 D22 -1.13825 0.00000 -0.00006 -0.00008 -0.00015 -1.13840 D23 1.08457 0.00000 -0.00006 -0.00006 -0.00013 1.08445 D24 -3.12069 0.00000 -0.00007 -0.00007 -0.00014 -3.12083 D25 0.99995 0.00000 -0.00006 -0.00007 -0.00013 0.99982 D26 -3.06041 0.00000 -0.00006 -0.00005 -0.00011 -3.06052 D27 -0.98248 0.00000 -0.00007 -0.00005 -0.00012 -0.98260 D28 3.02698 0.00000 -0.00007 -0.00008 -0.00014 3.02684 D29 -1.03338 0.00000 -0.00007 -0.00006 -0.00012 -1.03350 D30 1.04455 0.00000 -0.00007 -0.00006 -0.00013 1.04442 D31 0.88891 0.00000 -0.00010 0.00005 -0.00005 0.88887 D32 -1.21481 0.00000 -0.00009 0.00005 -0.00004 -1.21485 D33 2.99290 0.00000 -0.00009 0.00004 -0.00005 2.99285 D34 3.11727 0.00000 -0.00009 0.00007 -0.00002 3.11725 D35 1.01355 0.00000 -0.00009 0.00007 -0.00002 1.01353 D36 -1.06193 0.00000 -0.00008 0.00006 -0.00003 -1.06195 D37 -1.13646 0.00000 -0.00009 0.00006 -0.00003 -1.13649 D38 3.04300 0.00000 -0.00008 0.00006 -0.00002 3.04298 D39 0.96752 0.00000 -0.00008 0.00005 -0.00003 0.96750 D40 2.89838 0.00000 0.00004 -0.00005 -0.00001 2.89837 D41 0.84687 0.00000 0.00004 -0.00005 -0.00001 0.84686 D42 -1.23711 0.00000 0.00004 -0.00006 -0.00002 -1.23713 D43 -2.00201 0.00000 -0.00009 0.00003 -0.00006 -2.00207 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.647638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4259 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0874 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5125 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4651 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4264 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.344 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7342 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9057 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6335 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.489 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6756 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7184 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.0796 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5196 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.6886 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1143 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.5029 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1347 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.798 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.3807 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2077 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9339 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.0302 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.511 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0212 -DE/DX = 0.0 ! ! A21 A(7,10,19) 103.7534 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8833 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9259 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.0817 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.8779 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7445 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8537 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.0501 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.005 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.2594 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.853 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.9985 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1657 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.4526 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.2559 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.1743 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.0338 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.2578 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.3121 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.6636 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.372 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.0581 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.9838 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.6165 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.089 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.8698 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.5299 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -54.9426 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -56.7933 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -172.3937 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 66.1339 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 162.8833 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.0483 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.4902 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -65.2171 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 62.1414 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -178.8023 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 57.2931 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -175.3484 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -56.2921 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 173.4334 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -59.2081 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 59.8482 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.931 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -69.6034 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 171.4805 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.6065 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 58.0722 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.8439 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.1144 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 174.3512 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 55.4351 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 166.065 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.522 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -70.8813 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -114.7066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.363877 -2.228197 0.779273 2 6 0 -2.587231 -1.390057 0.120940 3 1 0 -2.639795 -1.762094 -0.902345 4 1 0 -3.558541 -0.981365 0.392655 5 6 0 -1.505752 -0.331250 0.246729 6 1 0 -1.499256 0.070453 1.263639 7 6 0 -0.137212 -0.898784 -0.117353 8 1 0 -0.179548 -1.252227 -1.149341 9 1 0 0.042012 -1.771588 0.516393 10 6 0 1.045948 0.042693 0.033220 11 1 0 0.981765 0.877780 -0.660248 12 6 0 1.300248 0.530250 1.442214 13 1 0 1.340192 -0.306000 2.141734 14 1 0 0.505632 1.209253 1.745326 15 1 0 2.243932 1.070586 1.481623 16 8 0 -1.918430 0.708122 -0.637879 17 8 0 -1.208455 1.901093 -0.310348 18 1 0 -1.926945 2.465536 -0.009587 19 8 0 2.188663 -0.760412 -0.409276 20 8 0 3.244351 -0.034448 -0.623296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088930 0.000000 3 H 1.766697 1.090085 0.000000 4 H 1.769544 1.088256 1.769366 0.000000 5 C 2.149044 1.518714 2.157252 2.158214 0.000000 6 H 2.503193 2.150010 3.057866 2.470949 1.093396 7 C 2.743960 2.510125 2.761238 3.460118 1.525631 8 H 3.073005 2.725720 2.524636 3.724071 2.134485 9 H 2.462905 2.686051 3.033974 3.688326 2.131400 10 C 4.164186 3.906464 4.209185 4.730667 2.587777 11 H 4.786715 4.300125 4.488122 5.017908 2.910687 12 C 4.634040 4.532751 5.125986 5.195611 3.169385 13 H 4.389906 4.547906 5.217942 5.245282 3.419222 14 H 4.580764 4.354405 5.072748 4.811031 2.943570 15 H 5.710268 5.589844 6.128471 6.250203 4.189300 16 O 3.290701 2.329261 2.586943 2.570278 1.425878 17 O 4.424174 3.594260 3.977202 3.784928 2.319930 18 H 4.779576 3.913900 4.379273 3.834714 2.839915 19 O 4.928759 4.846313 4.955854 5.807087 3.776668 20 O 6.183199 6.033151 6.138876 6.943208 4.838234 6 7 8 9 10 6 H 0.000000 7 C 2.168346 0.000000 8 H 3.051817 1.091656 0.000000 9 H 2.515353 1.093409 1.758833 0.000000 10 C 2.827148 1.519513 2.139419 2.129075 0.000000 11 H 3.241695 2.168646 2.474832 3.047420 1.087377 12 C 2.842626 2.557475 3.476086 2.781862 1.512495 13 H 2.995869 2.763619 3.746483 2.544593 2.157313 14 H 2.355517 2.885592 3.861017 3.257397 2.141053 15 H 3.880623 3.479222 4.265054 3.722643 2.142334 16 O 2.048927 2.454757 2.669882 3.365210 3.111384 17 O 2.431717 3.004017 3.421401 3.966832 2.941772 18 H 2.745988 3.812271 4.263121 4.701773 3.835374 19 O 4.133973 2.348204 2.529427 2.547047 1.465121 20 O 5.106205 3.526758 3.671892 3.817266 2.295635 11 12 13 14 15 11 H 0.000000 12 C 2.154658 0.000000 13 H 3.062827 1.090981 0.000000 14 H 2.474543 1.088273 1.774718 0.000000 15 H 2.493561 1.088143 1.774114 1.763648 0.000000 16 O 2.905239 3.836445 4.401513 3.436113 4.684968 17 O 2.442675 3.353248 4.168882 2.764513 3.977421 18 H 3.377117 4.033340 4.794141 3.251983 4.643900 19 O 2.050186 2.425511 2.726545 3.369642 2.632699 20 O 2.439840 2.892188 3.368227 3.828544 2.579267 16 17 18 19 20 16 O 0.000000 17 O 1.426367 0.000000 18 H 1.866368 0.961915 0.000000 19 O 4.367730 4.316689 5.244494 0.000000 20 O 5.215930 4.865361 5.776578 1.298963 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 -2.344383 -2.231212 0.816251 2 6 0 -2.576769 -1.403910 0.147417 3 1 0 -2.629845 -1.790219 -0.870538 4 1 0 -3.550409 -0.999383 0.417017 5 6 0 -1.503455 -0.334837 0.255006 6 1 0 -1.496707 0.080677 1.266350 7 6 0 -0.131635 -0.896249 -0.106208 8 1 0 -0.174664 -1.264003 -1.133155 9 1 0 0.056818 -1.758899 0.538666 10 6 0 1.044389 0.056662 0.027391 11 1 0 0.971073 0.881712 -0.677098 12 6 0 1.299587 0.565334 1.428736 13 1 0 1.348696 -0.260991 2.139378 14 1 0 0.500557 1.241985 1.725438 15 1 0 2.239003 1.113720 1.457468 16 8 0 -1.927562 0.689077 -0.642135 17 8 0 -1.226129 1.892051 -0.333324 18 1 0 -1.948118 2.454736 -0.037690 19 8 0 2.192028 -0.743171 -0.408236 20 8 0 3.241071 -0.011722 -0.635821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6127877 0.8927481 0.7850598 ********************************************************************** 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 -- -19.36470 -19.32369 -19.32275 -19.31389 -10.35853 Alpha occ. eigenvalues -- -10.35063 -10.29860 -10.29242 -10.28378 -1.30014 Alpha occ. eigenvalues -- -1.24805 -1.03541 -0.98704 -0.88928 -0.85072 Alpha occ. eigenvalues -- -0.80355 -0.71956 -0.68765 -0.64378 -0.62325 Alpha occ. eigenvalues -- -0.59776 -0.58645 -0.58522 -0.54016 -0.52998 Alpha occ. eigenvalues -- -0.51958 -0.49938 -0.49194 -0.48595 -0.47618 Alpha occ. eigenvalues -- -0.45712 -0.43437 -0.42858 -0.40442 -0.36769 Alpha occ. eigenvalues -- -0.35805 -0.35641 Alpha virt. eigenvalues -- 0.02435 0.03154 0.03743 0.04273 0.05210 Alpha virt. eigenvalues -- 0.05748 0.05925 0.06049 0.06843 0.07852 Alpha virt. eigenvalues -- 0.08198 0.09168 0.10450 0.10623 0.10936 Alpha virt. eigenvalues -- 0.11638 0.12041 0.12797 0.13055 0.13233 Alpha virt. eigenvalues -- 0.13737 0.14130 0.14282 0.14624 0.15144 Alpha virt. eigenvalues -- 0.15193 0.15780 0.16159 0.16635 0.17617 Alpha virt. eigenvalues -- 0.18041 0.19605 0.19839 0.20115 0.20984 Alpha virt. eigenvalues -- 0.21280 0.21816 0.22412 0.23179 0.23364 Alpha virt. eigenvalues -- 0.23670 0.24155 0.24464 0.25169 0.25759 Alpha virt. eigenvalues -- 0.26093 0.26589 0.26942 0.27422 0.27834 Alpha virt. eigenvalues -- 0.28197 0.29076 0.29352 0.30127 0.30489 Alpha virt. eigenvalues -- 0.31318 0.31676 0.31948 0.32166 0.32954 Alpha virt. eigenvalues -- 0.33405 0.34277 0.34717 0.35007 0.35869 Alpha virt. eigenvalues -- 0.35939 0.36790 0.37247 0.37672 0.38028 Alpha virt. eigenvalues -- 0.38547 0.38940 0.39381 0.39632 0.40224 Alpha virt. eigenvalues -- 0.40586 0.40818 0.41252 0.41627 0.42289 Alpha virt. eigenvalues -- 0.43132 0.43435 0.43807 0.44295 0.44830 Alpha virt. eigenvalues -- 0.45010 0.45517 0.45692 0.45886 0.47096 Alpha virt. eigenvalues -- 0.47640 0.47727 0.48891 0.49452 0.50033 Alpha virt. eigenvalues -- 0.50503 0.51011 0.51999 0.52412 0.52639 Alpha virt. eigenvalues -- 0.53086 0.53933 0.54309 0.54905 0.55710 Alpha virt. eigenvalues -- 0.56658 0.57144 0.57421 0.58202 0.58896 Alpha virt. eigenvalues -- 0.59489 0.59785 0.60631 0.61102 0.61962 Alpha virt. eigenvalues -- 0.62335 0.63628 0.63943 0.64571 0.66188 Alpha virt. eigenvalues -- 0.66472 0.66669 0.67175 0.68432 0.69234 Alpha virt. eigenvalues -- 0.69999 0.70475 0.71499 0.72236 0.73600 Alpha virt. eigenvalues -- 0.74424 0.74661 0.75387 0.75804 0.76863 Alpha virt. eigenvalues -- 0.77234 0.78419 0.78847 0.79387 0.79546 Alpha virt. eigenvalues -- 0.79874 0.81360 0.81457 0.82224 0.82704 Alpha virt. eigenvalues -- 0.83133 0.84259 0.84750 0.85214 0.85917 Alpha virt. eigenvalues -- 0.86353 0.87222 0.87872 0.88316 0.88939 Alpha virt. eigenvalues -- 0.89109 0.89815 0.90449 0.91418 0.91757 Alpha virt. eigenvalues -- 0.92164 0.92746 0.92863 0.94231 0.94993 Alpha virt. eigenvalues -- 0.95325 0.96084 0.96432 0.97002 0.97841 Alpha virt. eigenvalues -- 0.98234 0.99046 0.99974 1.00131 1.00879 Alpha virt. eigenvalues -- 1.01010 1.02213 1.03061 1.03297 1.04336 Alpha virt. eigenvalues -- 1.05382 1.06105 1.06586 1.07742 1.08314 Alpha virt. eigenvalues -- 1.08901 1.09359 1.09796 1.10695 1.11599 Alpha virt. eigenvalues -- 1.12140 1.12528 1.13165 1.13484 1.15035 Alpha virt. eigenvalues -- 1.15407 1.15735 1.16856 1.17455 1.17821 Alpha virt. eigenvalues -- 1.18312 1.18759 1.19989 1.21214 1.22236 Alpha virt. eigenvalues -- 1.22791 1.23609 1.23847 1.25322 1.26014 Alpha virt. eigenvalues -- 1.27223 1.27760 1.28482 1.29247 1.29685 Alpha virt. eigenvalues -- 1.30706 1.32512 1.32934 1.33673 1.34680 Alpha virt. eigenvalues -- 1.35000 1.36077 1.36744 1.37612 1.38853 Alpha virt. eigenvalues -- 1.39444 1.41172 1.41449 1.41752 1.42607 Alpha virt. eigenvalues -- 1.43089 1.44734 1.45062 1.45897 1.47682 Alpha virt. eigenvalues -- 1.48448 1.48977 1.49881 1.50227 1.51407 Alpha virt. eigenvalues -- 1.51596 1.52884 1.53483 1.54279 1.54660 Alpha virt. eigenvalues -- 1.55105 1.56521 1.56782 1.56944 1.57703 Alpha virt. eigenvalues -- 1.58795 1.59309 1.59822 1.60495 1.61322 Alpha virt. eigenvalues -- 1.62109 1.62558 1.63364 1.63523 1.64905 Alpha virt. eigenvalues -- 1.65967 1.66606 1.66893 1.67585 1.69151 Alpha virt. eigenvalues -- 1.70410 1.70712 1.71922 1.72578 1.73837 Alpha virt. eigenvalues -- 1.73991 1.74495 1.74860 1.76252 1.76580 Alpha virt. eigenvalues -- 1.78152 1.78604 1.79870 1.80611 1.80690 Alpha virt. eigenvalues -- 1.82595 1.82760 1.83964 1.85232 1.85771 Alpha virt. eigenvalues -- 1.86273 1.87165 1.88086 1.88812 1.89357 Alpha virt. eigenvalues -- 1.89611 1.90585 1.91931 1.93878 1.93943 Alpha virt. eigenvalues -- 1.95496 1.97539 1.98141 1.99903 2.00058 Alpha virt. eigenvalues -- 2.01153 2.02648 2.03391 2.04926 2.06174 Alpha virt. eigenvalues -- 2.06556 2.07982 2.08288 2.08802 2.09931 Alpha virt. eigenvalues -- 2.10923 2.11532 2.13344 2.13467 2.14755 Alpha virt. eigenvalues -- 2.15670 2.16868 2.17244 2.18572 2.18964 Alpha virt. eigenvalues -- 2.20584 2.21298 2.21623 2.23080 2.23501 Alpha virt. eigenvalues -- 2.25654 2.26848 2.26964 2.28534 2.30027 Alpha virt. eigenvalues -- 2.30637 2.32026 2.34310 2.35074 2.36384 Alpha virt. eigenvalues -- 2.37569 2.37729 2.39932 2.41282 2.43119 Alpha virt. eigenvalues -- 2.43288 2.45181 2.45638 2.46516 2.47480 Alpha virt. eigenvalues -- 2.49592 2.50579 2.52253 2.53825 2.55093 Alpha virt. eigenvalues -- 2.56927 2.59071 2.60202 2.61471 2.63037 Alpha virt. eigenvalues -- 2.66203 2.67192 2.69399 2.70065 2.71134 Alpha virt. eigenvalues -- 2.74279 2.75782 2.77529 2.78335 2.81471 Alpha virt. eigenvalues -- 2.82778 2.84958 2.87000 2.88373 2.89457 Alpha virt. eigenvalues -- 2.93076 2.93617 2.95400 2.96426 2.99241 Alpha virt. eigenvalues -- 3.03140 3.04186 3.05975 3.09191 3.10124 Alpha virt. eigenvalues -- 3.13232 3.16009 3.17189 3.18468 3.20418 Alpha virt. eigenvalues -- 3.21248 3.22539 3.25121 3.25636 3.28352 Alpha virt. eigenvalues -- 3.28973 3.30910 3.32069 3.35072 3.35440 Alpha virt. eigenvalues -- 3.36505 3.37389 3.38624 3.42100 3.42987 Alpha virt. eigenvalues -- 3.44574 3.44857 3.45882 3.47292 3.48685 Alpha virt. eigenvalues -- 3.49873 3.50963 3.52545 3.53209 3.53771 Alpha virt. eigenvalues -- 3.55597 3.57528 3.58517 3.59945 3.62306 Alpha virt. eigenvalues -- 3.62742 3.63553 3.65811 3.66658 3.67769 Alpha virt. eigenvalues -- 3.68697 3.70625 3.71327 3.72616 3.74448 Alpha virt. eigenvalues -- 3.74969 3.76534 3.76788 3.79290 3.80994 Alpha virt. eigenvalues -- 3.82097 3.82602 3.84402 3.85679 3.86270 Alpha virt. eigenvalues -- 3.87803 3.89234 3.90927 3.93732 3.94769 Alpha virt. eigenvalues -- 3.95391 3.96303 3.96831 3.98624 4.00800 Alpha virt. eigenvalues -- 4.02042 4.03578 4.04153 4.04851 4.06881 Alpha virt. eigenvalues -- 4.07164 4.08024 4.10602 4.11397 4.12343 Alpha virt. eigenvalues -- 4.13551 4.14536 4.15130 4.17777 4.19085 Alpha virt. eigenvalues -- 4.20570 4.22227 4.22676 4.25630 4.27130 Alpha virt. eigenvalues -- 4.29075 4.31638 4.32429 4.33313 4.35096 Alpha virt. eigenvalues -- 4.36130 4.37583 4.40496 4.41742 4.42667 Alpha virt. eigenvalues -- 4.44504 4.45537 4.46497 4.47058 4.49406 Alpha virt. eigenvalues -- 4.52312 4.53632 4.54099 4.55939 4.57639 Alpha virt. eigenvalues -- 4.58675 4.59576 4.62580 4.63014 4.64664 Alpha virt. eigenvalues -- 4.67201 4.67804 4.69558 4.70745 4.71287 Alpha virt. eigenvalues -- 4.73990 4.74405 4.77190 4.77850 4.79661 Alpha virt. eigenvalues -- 4.81793 4.82970 4.84718 4.87100 4.89213 Alpha virt. eigenvalues -- 4.90788 4.93741 4.95276 4.96403 4.96826 Alpha virt. eigenvalues -- 5.00024 5.02218 5.02484 5.03545 5.05769 Alpha virt. eigenvalues -- 5.07136 5.08175 5.10780 5.11258 5.12262 Alpha virt. eigenvalues -- 5.13158 5.14880 5.17632 5.20221 5.20703 Alpha virt. eigenvalues -- 5.21813 5.23123 5.26511 5.26572 5.28625 Alpha virt. eigenvalues -- 5.29814 5.30085 5.31963 5.33317 5.35489 Alpha virt. eigenvalues -- 5.36185 5.39198 5.43279 5.44146 5.46580 Alpha virt. eigenvalues -- 5.51850 5.54101 5.55070 5.57798 5.58916 Alpha virt. eigenvalues -- 5.60425 5.65057 5.66332 5.68597 5.72089 Alpha virt. eigenvalues -- 5.77476 5.80360 5.82264 5.86297 5.87532 Alpha virt. eigenvalues -- 5.91704 5.92724 5.94220 5.95726 5.96681 Alpha virt. eigenvalues -- 6.00376 6.04804 6.05822 6.07995 6.10300 Alpha virt. eigenvalues -- 6.19227 6.20474 6.24418 6.26073 6.28155 Alpha virt. eigenvalues -- 6.29351 6.32391 6.35960 6.42244 6.43049 Alpha virt. eigenvalues -- 6.43512 6.44939 6.49704 6.51954 6.54218 Alpha virt. eigenvalues -- 6.57704 6.59736 6.60002 6.62660 6.63860 Alpha virt. eigenvalues -- 6.66433 6.67415 6.70792 6.72533 6.76331 Alpha virt. eigenvalues -- 6.78018 6.80651 6.83030 6.87452 6.91407 Alpha virt. eigenvalues -- 6.93351 6.95587 6.97921 7.00556 7.02188 Alpha virt. eigenvalues -- 7.03663 7.10135 7.11321 7.17167 7.19249 Alpha virt. eigenvalues -- 7.19791 7.24687 7.26784 7.29562 7.34065 Alpha virt. eigenvalues -- 7.39209 7.48431 7.49267 7.62341 7.71684 Alpha virt. eigenvalues -- 7.82491 7.83893 7.97782 8.24898 8.32626 Alpha virt. eigenvalues -- 8.38925 13.47629 14.94795 15.00050 15.75105 Alpha virt. eigenvalues -- 17.50290 17.50707 17.69933 18.03953 19.16595 Beta occ. eigenvalues -- -19.35572 -19.32369 -19.32275 -19.29712 -10.35855 Beta occ. eigenvalues -- -10.35097 -10.29858 -10.29242 -10.28354 -1.27160 Beta occ. eigenvalues -- -1.24804 -1.03531 -0.96315 -0.88098 -0.84107 Beta occ. eigenvalues -- -0.80265 -0.71460 -0.68485 -0.64279 -0.61522 Beta occ. eigenvalues -- -0.58715 -0.57910 -0.55615 -0.53425 -0.51954 Beta occ. eigenvalues -- -0.50779 -0.49649 -0.49127 -0.47849 -0.46839 Beta occ. eigenvalues -- -0.44924 -0.42746 -0.42364 -0.40335 -0.36582 Beta occ. eigenvalues -- -0.34017 Beta virt. eigenvalues -- -0.02348 0.02444 0.03161 0.03759 0.04292 Beta virt. eigenvalues -- 0.05248 0.05759 0.05940 0.06134 0.06846 Beta virt. eigenvalues -- 0.07936 0.08212 0.09188 0.10469 0.10648 Beta virt. eigenvalues -- 0.10985 0.11660 0.12051 0.12810 0.13096 Beta virt. eigenvalues -- 0.13365 0.13785 0.14250 0.14295 0.14655 Beta virt. eigenvalues -- 0.15239 0.15273 0.15829 0.16193 0.16690 Beta virt. eigenvalues -- 0.17626 0.18209 0.19695 0.19928 0.20156 Beta virt. eigenvalues -- 0.21069 0.21419 0.21875 0.22468 0.23388 Beta virt. eigenvalues -- 0.23626 0.23924 0.24440 0.24567 0.25284 Beta virt. eigenvalues -- 0.25838 0.26205 0.26765 0.26998 0.27460 Beta virt. eigenvalues -- 0.27934 0.28316 0.29134 0.29436 0.30216 Beta virt. eigenvalues -- 0.30579 0.31366 0.31862 0.32006 0.32218 Beta virt. eigenvalues -- 0.32992 0.33470 0.34327 0.34837 0.35156 Beta virt. eigenvalues -- 0.35904 0.35947 0.36776 0.37252 0.37699 Beta virt. eigenvalues -- 0.38061 0.38563 0.38958 0.39422 0.39674 Beta virt. eigenvalues -- 0.40293 0.40627 0.40843 0.41267 0.41651 Beta virt. eigenvalues -- 0.42324 0.43184 0.43445 0.43815 0.44321 Beta virt. eigenvalues -- 0.44919 0.45029 0.45544 0.45750 0.45901 Beta virt. eigenvalues -- 0.47162 0.47647 0.47738 0.48924 0.49484 Beta virt. eigenvalues -- 0.50070 0.50515 0.51044 0.52012 0.52435 Beta virt. eigenvalues -- 0.52650 0.53092 0.53986 0.54331 0.54908 Beta virt. eigenvalues -- 0.55746 0.56710 0.57153 0.57457 0.58220 Beta virt. eigenvalues -- 0.58926 0.59519 0.59813 0.60657 0.61151 Beta virt. eigenvalues -- 0.62029 0.62393 0.63666 0.63979 0.64693 Beta virt. eigenvalues -- 0.66200 0.66481 0.66756 0.67300 0.68461 Beta virt. eigenvalues -- 0.69328 0.70118 0.70631 0.71540 0.72361 Beta virt. eigenvalues -- 0.73693 0.74466 0.74709 0.75415 0.75891 Beta virt. eigenvalues -- 0.76939 0.77396 0.78601 0.78878 0.79506 Beta virt. eigenvalues -- 0.79558 0.80407 0.81443 0.81531 0.82262 Beta virt. eigenvalues -- 0.82810 0.83137 0.84323 0.84783 0.85316 Beta virt. eigenvalues -- 0.85996 0.86510 0.87409 0.87937 0.88413 Beta virt. eigenvalues -- 0.88983 0.89158 0.89891 0.90566 0.91494 Beta virt. eigenvalues -- 0.91774 0.92205 0.92825 0.92898 0.94324 Beta virt. eigenvalues -- 0.95050 0.95379 0.96209 0.96451 0.97091 Beta virt. eigenvalues -- 0.97948 0.98299 0.99074 1.00025 1.00200 Beta virt. eigenvalues -- 1.00896 1.01097 1.02256 1.03118 1.03345 Beta virt. eigenvalues -- 1.04356 1.05422 1.06307 1.06631 1.07772 Beta virt. eigenvalues -- 1.08379 1.08948 1.09385 1.09842 1.10717 Beta virt. eigenvalues -- 1.11677 1.12196 1.12587 1.13186 1.13573 Beta virt. eigenvalues -- 1.15104 1.15446 1.15755 1.16878 1.17469 Beta virt. eigenvalues -- 1.17952 1.18413 1.18856 1.20052 1.21262 Beta virt. eigenvalues -- 1.22295 1.22836 1.23659 1.23857 1.25339 Beta virt. eigenvalues -- 1.26035 1.27277 1.27794 1.28504 1.29382 Beta virt. eigenvalues -- 1.29709 1.30741 1.32543 1.32950 1.33693 Beta virt. eigenvalues -- 1.34897 1.35084 1.36125 1.36781 1.37754 Beta virt. eigenvalues -- 1.39018 1.39539 1.41225 1.41799 1.42025 Beta virt. eigenvalues -- 1.42702 1.43179 1.44787 1.45154 1.45967 Beta virt. eigenvalues -- 1.47762 1.48488 1.49060 1.50104 1.50253 Beta virt. eigenvalues -- 1.51446 1.51670 1.52969 1.53513 1.54334 Beta virt. eigenvalues -- 1.54690 1.55179 1.56555 1.56844 1.57016 Beta virt. eigenvalues -- 1.57909 1.58845 1.59394 1.59860 1.60563 Beta virt. eigenvalues -- 1.61374 1.62221 1.62632 1.63394 1.63582 Beta virt. eigenvalues -- 1.64953 1.66002 1.66724 1.67079 1.67622 Beta virt. eigenvalues -- 1.69222 1.70441 1.70741 1.72016 1.72673 Beta virt. eigenvalues -- 1.73918 1.74070 1.74520 1.74948 1.76278 Beta virt. eigenvalues -- 1.76629 1.78242 1.78701 1.79962 1.80678 Beta virt. eigenvalues -- 1.80757 1.82653 1.82829 1.83977 1.85305 Beta virt. eigenvalues -- 1.85856 1.86330 1.87289 1.88132 1.88904 Beta virt. eigenvalues -- 1.89457 1.89698 1.90654 1.92059 1.93946 Beta virt. eigenvalues -- 1.94009 1.95579 1.97805 1.98309 2.00065 Beta virt. eigenvalues -- 2.00362 2.01207 2.02811 2.03545 2.05155 Beta virt. eigenvalues -- 2.06384 2.06909 2.08309 2.08557 2.09008 Beta virt. eigenvalues -- 2.10741 2.11226 2.11913 2.13462 2.14121 Beta virt. eigenvalues -- 2.14882 2.16026 2.17332 2.17696 2.18978 Beta virt. eigenvalues -- 2.19234 2.20837 2.21503 2.21881 2.23424 Beta virt. eigenvalues -- 2.23718 2.26270 2.26905 2.27389 2.28947 Beta virt. eigenvalues -- 2.30413 2.30781 2.32369 2.34667 2.35290 Beta virt. eigenvalues -- 2.36507 2.37777 2.37844 2.40038 2.41435 Beta virt. eigenvalues -- 2.43205 2.43892 2.45343 2.45757 2.46994 Beta virt. eigenvalues -- 2.47617 2.49697 2.50715 2.52495 2.53897 Beta virt. eigenvalues -- 2.55413 2.57171 2.59333 2.60608 2.61582 Beta virt. eigenvalues -- 2.63216 2.66326 2.67349 2.69629 2.70339 Beta virt. eigenvalues -- 2.71377 2.74529 2.75983 2.77848 2.78536 Beta virt. eigenvalues -- 2.81748 2.82875 2.85083 2.87168 2.88575 Beta virt. eigenvalues -- 2.89571 2.93262 2.94128 2.95628 2.96657 Beta virt. eigenvalues -- 2.99475 3.03671 3.04342 3.06263 3.09509 Beta virt. eigenvalues -- 3.10247 3.13442 3.16119 3.17400 3.18769 Beta virt. eigenvalues -- 3.20454 3.21270 3.22739 3.25284 3.26078 Beta virt. eigenvalues -- 3.28750 3.29063 3.31357 3.32134 3.35454 Beta virt. eigenvalues -- 3.35567 3.36703 3.37548 3.38807 3.42601 Beta virt. eigenvalues -- 3.43200 3.44692 3.44935 3.45907 3.47346 Beta virt. eigenvalues -- 3.48715 3.50023 3.51033 3.52576 3.53261 Beta virt. eigenvalues -- 3.53814 3.55680 3.57566 3.58537 3.60021 Beta virt. eigenvalues -- 3.62352 3.62858 3.63583 3.65918 3.66686 Beta virt. eigenvalues -- 3.67805 3.68731 3.70722 3.71368 3.72672 Beta virt. eigenvalues -- 3.74521 3.75022 3.76588 3.76827 3.79321 Beta virt. eigenvalues -- 3.81013 3.82227 3.82657 3.84429 3.85701 Beta virt. eigenvalues -- 3.86337 3.87839 3.89325 3.90991 3.93758 Beta virt. eigenvalues -- 3.94896 3.95438 3.96371 3.96896 3.98706 Beta virt. eigenvalues -- 4.00847 4.02085 4.03608 4.04169 4.05039 Beta virt. eigenvalues -- 4.06985 4.07216 4.08052 4.10638 4.11442 Beta virt. eigenvalues -- 4.12414 4.13585 4.14710 4.15216 4.17891 Beta virt. eigenvalues -- 4.19159 4.20689 4.22359 4.22762 4.25765 Beta virt. eigenvalues -- 4.27206 4.29229 4.31830 4.32615 4.33477 Beta virt. eigenvalues -- 4.35515 4.36974 4.37693 4.40798 4.42388 Beta virt. eigenvalues -- 4.42889 4.44917 4.45635 4.46656 4.48103 Beta virt. eigenvalues -- 4.49524 4.52540 4.53722 4.54208 4.56419 Beta virt. eigenvalues -- 4.57685 4.58850 4.59593 4.62900 4.63398 Beta virt. eigenvalues -- 4.64863 4.67473 4.68008 4.69689 4.71028 Beta virt. eigenvalues -- 4.71395 4.74149 4.74727 4.77240 4.78301 Beta virt. eigenvalues -- 4.80265 4.81891 4.83200 4.85182 4.87342 Beta virt. eigenvalues -- 4.89319 4.90920 4.93879 4.95360 4.96627 Beta virt. eigenvalues -- 4.96883 5.00108 5.02296 5.02592 5.03591 Beta virt. eigenvalues -- 5.05861 5.07214 5.08260 5.10832 5.11297 Beta virt. eigenvalues -- 5.12295 5.13230 5.14970 5.17772 5.20256 Beta virt. eigenvalues -- 5.20718 5.21917 5.23157 5.26546 5.26662 Beta virt. eigenvalues -- 5.28659 5.29845 5.30105 5.32021 5.33392 Beta virt. eigenvalues -- 5.35537 5.36211 5.39250 5.43322 5.44173 Beta virt. eigenvalues -- 5.46645 5.51893 5.54150 5.55123 5.57852 Beta virt. eigenvalues -- 5.58970 5.60530 5.65086 5.66700 5.68654 Beta virt. eigenvalues -- 5.72255 5.77971 5.80476 5.82396 5.86348 Beta virt. eigenvalues -- 5.87654 5.92013 5.93001 5.95237 5.96127 Beta virt. eigenvalues -- 5.97594 6.00727 6.05310 6.06198 6.08223 Beta virt. eigenvalues -- 6.11175 6.19395 6.23321 6.26494 6.27712 Beta virt. eigenvalues -- 6.29873 6.30517 6.33673 6.36219 6.42504 Beta virt. eigenvalues -- 6.43418 6.44548 6.45973 6.51857 6.51993 Beta virt. eigenvalues -- 6.54719 6.57934 6.60444 6.61121 6.63505 Beta virt. eigenvalues -- 6.65856 6.66545 6.67637 6.72370 6.72981 Beta virt. eigenvalues -- 6.77224 6.82694 6.83327 6.85278 6.87806 Beta virt. eigenvalues -- 6.91524 6.94781 6.98302 7.00817 7.01142 Beta virt. eigenvalues -- 7.02239 7.04581 7.10251 7.11467 7.19052 Beta virt. eigenvalues -- 7.20075 7.22554 7.24880 7.27803 7.32005 Beta virt. eigenvalues -- 7.34507 7.40605 7.48988 7.51845 7.62358 Beta virt. eigenvalues -- 7.71716 7.82543 7.84863 7.98990 8.24905 Beta virt. eigenvalues -- 8.33566 8.39023 13.50531 14.96118 15.00165 Beta virt. eigenvalues -- 15.75107 17.50301 17.50699 17.69930 18.03969 Beta virt. eigenvalues -- 19.16595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363845 0.390155 -0.001720 -0.007168 0.000107 -0.002453 2 C 0.390155 6.319512 0.401766 0.448995 -0.307628 -0.126573 3 H -0.001720 0.401766 0.409014 -0.004455 -0.026408 -0.002406 4 H -0.007168 0.448995 -0.004455 0.379112 -0.058628 -0.029782 5 C 0.000107 -0.307628 -0.026408 -0.058628 5.676957 0.407455 6 H -0.002453 -0.126573 -0.002406 -0.029782 0.407455 0.588381 7 C 0.009936 0.047048 -0.034220 0.003735 -0.026325 -0.044193 8 H 0.000918 -0.041851 -0.029945 -0.003142 -0.082688 0.020895 9 H -0.021708 0.004025 -0.005433 0.006445 0.037594 -0.041727 10 C 0.002064 0.001004 0.014662 0.001365 -0.126791 -0.028217 11 H -0.000779 0.002955 0.000408 0.000365 0.005494 -0.014593 12 C 0.001592 -0.011552 -0.000606 -0.001646 -0.024235 0.029090 13 H 0.001604 0.002143 -0.000157 -0.000206 -0.007351 0.006428 14 H 0.001137 -0.000577 -0.000669 -0.000437 -0.002282 -0.017481 15 H -0.000240 -0.001307 -0.000002 -0.000010 -0.003693 0.006250 16 O -0.008889 0.047168 0.022086 0.022595 -0.244733 -0.082970 17 O -0.001161 -0.007334 -0.003372 0.001045 -0.101681 -0.007515 18 H 0.000426 -0.001184 -0.000782 -0.000623 0.018955 0.017544 19 O -0.000314 -0.002075 -0.000273 0.000314 0.014574 0.001149 20 O -0.000058 -0.000713 -0.000041 -0.000018 0.002296 0.000576 7 8 9 10 11 12 1 H 0.009936 0.000918 -0.021708 0.002064 -0.000779 0.001592 2 C 0.047048 -0.041851 0.004025 0.001004 0.002955 -0.011552 3 H -0.034220 -0.029945 -0.005433 0.014662 0.000408 -0.000606 4 H 0.003735 -0.003142 0.006445 0.001365 0.000365 -0.001646 5 C -0.026325 -0.082688 0.037594 -0.126791 0.005494 -0.024235 6 H -0.044193 0.020895 -0.041727 -0.028217 -0.014593 0.029090 7 C 5.905009 0.515823 0.231987 -0.170489 -0.051932 0.075528 8 H 0.515823 0.674244 -0.165026 -0.152668 -0.054737 0.038879 9 H 0.231987 -0.165026 0.855985 -0.076898 0.049239 -0.118023 10 C -0.170489 -0.152668 -0.076898 6.229922 0.241425 -0.208751 11 H -0.051932 -0.054737 0.049239 0.241425 0.741168 -0.165536 12 C 0.075528 0.038879 -0.118023 -0.208751 -0.165536 6.213993 13 H 0.009014 0.009446 -0.055817 -0.055631 -0.014314 0.413386 14 H 0.018933 0.001530 0.016861 0.071434 0.031434 0.244868 15 H -0.010417 0.004257 -0.014337 -0.089158 -0.076990 0.533620 16 O 0.120351 0.020303 -0.011479 0.027565 0.021407 0.006413 17 O 0.053116 -0.005187 0.016128 -0.016961 -0.008329 -0.023871 18 H -0.023119 0.002331 -0.001978 0.008687 0.001524 0.004991 19 O -0.064827 0.000741 0.004064 -0.076604 -0.024795 0.054018 20 O -0.045236 -0.005389 -0.000782 -0.130928 0.092973 0.017522 13 14 15 16 17 18 1 H 0.001604 0.001137 -0.000240 -0.008889 -0.001161 0.000426 2 C 0.002143 -0.000577 -0.001307 0.047168 -0.007334 -0.001184 3 H -0.000157 -0.000669 -0.000002 0.022086 -0.003372 -0.000782 4 H -0.000206 -0.000437 -0.000010 0.022595 0.001045 -0.000623 5 C -0.007351 -0.002282 -0.003693 -0.244733 -0.101681 0.018955 6 H 0.006428 -0.017481 0.006250 -0.082970 -0.007515 0.017544 7 C 0.009014 0.018933 -0.010417 0.120351 0.053116 -0.023119 8 H 0.009446 0.001530 0.004257 0.020303 -0.005187 0.002331 9 H -0.055817 0.016861 -0.014337 -0.011479 0.016128 -0.001978 10 C -0.055631 0.071434 -0.089158 0.027565 -0.016961 0.008687 11 H -0.014314 0.031434 -0.076990 0.021407 -0.008329 0.001524 12 C 0.413386 0.244868 0.533620 0.006413 -0.023871 0.004991 13 H 0.412433 -0.034630 0.014197 0.001295 -0.003363 0.000478 14 H -0.034630 0.429680 -0.061427 -0.000793 -0.009632 -0.004142 15 H 0.014197 -0.061427 0.460366 -0.000768 -0.003308 0.000943 16 O 0.001295 -0.000793 -0.000768 8.770771 -0.184879 0.012882 17 O -0.003363 -0.009632 -0.003308 -0.184879 8.442792 0.085616 18 H 0.000478 -0.004142 0.000943 0.012882 0.085616 0.780106 19 O 0.028810 -0.011660 0.022729 -0.002755 0.000481 -0.000283 20 O 0.004516 -0.002432 -0.011871 -0.000479 0.002853 -0.000103 19 20 1 H -0.000314 -0.000058 2 C -0.002075 -0.000713 3 H -0.000273 -0.000041 4 H 0.000314 -0.000018 5 C 0.014574 0.002296 6 H 0.001149 0.000576 7 C -0.064827 -0.045236 8 H 0.000741 -0.005389 9 H 0.004064 -0.000782 10 C -0.076604 -0.130928 11 H -0.024795 0.092973 12 C 0.054018 0.017522 13 H 0.028810 0.004516 14 H -0.011660 -0.002432 15 H 0.022729 -0.011871 16 O -0.002755 -0.000479 17 O 0.000481 0.002853 18 H -0.000283 -0.000103 19 O 8.583641 -0.285248 20 O -0.285248 8.771140 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000147 0.000800 -0.000295 0.000209 -0.000379 -0.000208 2 C 0.000800 0.000077 0.001358 -0.000960 -0.002391 0.000759 3 H -0.000295 0.001358 0.000122 -0.000546 -0.001544 -0.000358 4 H 0.000209 -0.000960 -0.000546 0.000911 0.001041 -0.000571 5 C -0.000379 -0.002391 -0.001544 0.001041 0.006293 -0.001907 6 H -0.000208 0.000759 -0.000358 -0.000571 -0.001907 0.000299 7 C 0.000092 0.001557 0.000097 -0.000157 -0.011064 -0.000392 8 H -0.001291 -0.001226 0.000621 0.000355 0.004298 -0.001914 9 H 0.001599 -0.001739 0.000430 -0.000276 0.004591 0.005291 10 C -0.000085 0.002577 0.000308 -0.000186 -0.000243 0.002175 11 H 0.000088 -0.000324 -0.000017 0.000006 -0.000749 0.001045 12 C -0.000231 -0.000123 -0.000322 0.000085 0.000389 -0.003327 13 H -0.000050 0.000126 -0.000046 0.000012 -0.000359 -0.000047 14 H -0.000008 -0.000063 -0.000011 0.000049 -0.000088 0.000238 15 H -0.000030 0.000093 0.000007 -0.000004 0.000817 -0.000482 16 O -0.000040 -0.000140 0.000092 0.000010 -0.000063 -0.000332 17 O 0.000063 -0.000208 0.000061 0.000002 -0.000422 0.000456 18 H -0.000020 0.000069 -0.000016 0.000006 0.000122 -0.000349 19 O -0.000055 -0.000176 0.000090 0.000026 0.000733 -0.000046 20 O 0.000021 0.000023 -0.000020 -0.000008 0.000177 0.000079 7 8 9 10 11 12 1 H 0.000092 -0.001291 0.001599 -0.000085 0.000088 -0.000231 2 C 0.001557 -0.001226 -0.001739 0.002577 -0.000324 -0.000123 3 H 0.000097 0.000621 0.000430 0.000308 -0.000017 -0.000322 4 H -0.000157 0.000355 -0.000276 -0.000186 0.000006 0.000085 5 C -0.011064 0.004298 0.004591 -0.000243 -0.000749 0.000389 6 H -0.000392 -0.001914 0.005291 0.002175 0.001045 -0.003327 7 C 0.040372 0.007546 -0.002546 -0.030880 -0.010830 -0.001941 8 H 0.007546 0.029028 -0.013997 -0.023935 -0.003846 -0.000645 9 H -0.002546 -0.013997 -0.004409 -0.003920 -0.001539 0.012244 10 C -0.030880 -0.023935 -0.003920 0.014794 0.001279 0.023709 11 H -0.010830 -0.003846 -0.001539 0.001279 0.014263 0.007987 12 C -0.001941 -0.000645 0.012244 0.023709 0.007987 -0.009943 13 H 0.001708 -0.000875 0.003181 0.002211 0.002399 -0.009111 14 H 0.001379 0.000720 -0.002266 -0.010294 -0.005050 0.012967 15 H -0.002489 -0.000186 0.001665 0.014073 0.004729 -0.010160 16 O 0.000348 0.000806 -0.000571 -0.000729 -0.000170 -0.000088 17 O 0.000409 -0.000100 -0.000265 -0.000417 -0.000430 0.001278 18 H -0.000057 0.000012 0.000093 0.000196 0.000159 -0.000399 19 O 0.025709 0.006715 0.001936 -0.015791 -0.010986 -0.017098 20 O -0.010292 -0.001207 -0.000127 0.010147 0.003467 0.001263 13 14 15 16 17 18 1 H -0.000050 -0.000008 -0.000030 -0.000040 0.000063 -0.000020 2 C 0.000126 -0.000063 0.000093 -0.000140 -0.000208 0.000069 3 H -0.000046 -0.000011 0.000007 0.000092 0.000061 -0.000016 4 H 0.000012 0.000049 -0.000004 0.000010 0.000002 0.000006 5 C -0.000359 -0.000088 0.000817 -0.000063 -0.000422 0.000122 6 H -0.000047 0.000238 -0.000482 -0.000332 0.000456 -0.000349 7 C 0.001708 0.001379 -0.002489 0.000348 0.000409 -0.000057 8 H -0.000875 0.000720 -0.000186 0.000806 -0.000100 0.000012 9 H 0.003181 -0.002266 0.001665 -0.000571 -0.000265 0.000093 10 C 0.002211 -0.010294 0.014073 -0.000729 -0.000417 0.000196 11 H 0.002399 -0.005050 0.004729 -0.000170 -0.000430 0.000159 12 C -0.009111 0.012967 -0.010160 -0.000088 0.001278 -0.000399 13 H 0.002667 0.001638 -0.003053 -0.000073 0.000120 -0.000046 14 H 0.001638 -0.007871 0.007131 0.000109 -0.000330 0.000091 15 H -0.003053 0.007131 -0.011457 -0.000005 0.000257 -0.000054 16 O -0.000073 0.000109 -0.000005 0.000197 0.000094 0.000057 17 O 0.000120 -0.000330 0.000257 0.000094 -0.000408 0.000386 18 H -0.000046 0.000091 -0.000054 0.000057 0.000386 -0.000320 19 O 0.005413 0.001034 -0.008449 0.000258 -0.000104 -0.000002 20 O -0.005204 0.001200 0.004488 -0.000031 -0.000174 0.000022 19 20 1 H -0.000055 0.000021 2 C -0.000176 0.000023 3 H 0.000090 -0.000020 4 H 0.000026 -0.000008 5 C 0.000733 0.000177 6 H -0.000046 0.000079 7 C 0.025709 -0.010292 8 H 0.006715 -0.001207 9 H 0.001936 -0.000127 10 C -0.015791 0.010147 11 H -0.010986 0.003467 12 C -0.017098 0.001263 13 H 0.005413 -0.005204 14 H 0.001034 0.001200 15 H -0.008449 0.004488 16 O 0.000258 -0.000031 17 O -0.000104 -0.000174 18 H -0.000002 0.000022 19 O 0.469830 -0.166550 20 O -0.166550 0.870593 Mulliken charges and spin densities: 1 2 1 H 0.272706 0.000033 2 C -1.163979 0.000089 3 H 0.262553 0.000011 4 H 0.242146 0.000003 5 C 0.849011 -0.000747 6 H 0.320140 0.000410 7 C -0.519723 0.008566 8 H 0.251264 0.000878 9 H 0.290881 -0.000625 10 C 0.534967 -0.015012 11 H 0.223610 0.001480 12 C -1.079679 0.006533 13 H 0.267717 0.000613 14 H 0.330284 0.000575 15 H 0.231166 -0.003110 16 O -0.535091 -0.000270 17 O -0.225439 0.000268 18 H 0.097730 -0.000049 19 O -0.241684 0.292487 20 O -0.408579 0.707867 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386575 0.000135 5 C 1.169152 -0.000337 7 C 0.022422 0.008819 10 C 0.758576 -0.013531 12 C -0.250512 0.004612 16 O -0.535091 -0.000270 17 O -0.127709 0.000218 19 O -0.241684 0.292487 20 O -0.408579 0.707867 Electronic spatial extent (au): = 1516.0402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7614 Y= 0.2190 Z= 2.3914 Tot= 4.4626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2446 YY= -50.3767 ZZ= -54.8027 XY= -0.0034 XZ= 0.2894 YZ= 1.3938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4366 YY= 5.4313 ZZ= 1.0053 XY= -0.0034 XZ= 0.2894 YZ= 1.3938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2121 YYY= 20.8362 ZZZ= -6.6356 XYY= -13.3303 XXY= 13.5198 XXZ= 12.7376 XZZ= 3.3906 YZZ= 0.0359 YYZ= 1.7698 XYZ= -3.7373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.9678 YYYY= -354.6057 ZZZZ= -222.9501 XXXY= -24.8631 XXXZ= 14.6844 YYYX= -56.5910 YYYZ= 0.0901 ZZZX= -6.4061 ZZZY= -1.4448 XXYY= -245.3773 XXZZ= -249.7906 YYZZ= -102.4067 XXYZ= 3.0513 YYXZ= -3.3022 ZZXY= -3.4887 N-N= 4.962602247819D+02 E-N=-2.159495862328D+03 KE= 4.950159223280D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00527 0.00188 0.00176 2 C(13) -0.00005 -0.05713 -0.02038 -0.01906 3 H(1) 0.00000 0.00030 0.00011 0.00010 4 H(1) -0.00001 -0.02343 -0.00836 -0.00781 5 C(13) -0.00069 -0.78124 -0.27877 -0.26059 6 H(1) 0.00004 0.17473 0.06235 0.05828 7 C(13) 0.00022 0.25007 0.08923 0.08341 8 H(1) -0.00006 -0.29037 -0.10361 -0.09686 9 H(1) -0.00014 -0.63087 -0.22511 -0.21043 10 C(13) -0.01008 -11.32725 -4.04184 -3.77836 11 H(1) 0.00312 13.94355 4.97541 4.65107 12 C(13) 0.00489 5.49270 1.95993 1.83217 13 H(1) -0.00020 -0.87670 -0.31283 -0.29244 14 H(1) -0.00015 -0.68013 -0.24269 -0.22687 15 H(1) -0.00032 -1.43650 -0.51258 -0.47917 16 O(17) 0.00005 -0.03134 -0.01118 -0.01045 17 O(17) 0.00048 -0.29034 -0.10360 -0.09685 18 H(1) 0.00001 0.04287 0.01530 0.01430 19 O(17) 0.03999 -24.24464 -8.65109 -8.08714 20 O(17) 0.03968 -24.05517 -8.58348 -8.02394 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001224 -0.000557 -0.000667 2 Atom 0.001596 -0.000825 -0.000771 3 Atom 0.001476 -0.000666 -0.000810 4 Atom 0.001022 -0.000527 -0.000495 5 Atom 0.002406 -0.001306 -0.001100 6 Atom 0.002227 -0.001364 -0.000863 7 Atom 0.009323 -0.005194 -0.004129 8 Atom 0.008219 -0.003961 -0.004258 9 Atom 0.005251 -0.002341 -0.002910 10 Atom 0.012081 -0.005461 -0.006620 11 Atom 0.010613 0.000195 -0.010808 12 Atom -0.007343 -0.003880 0.011223 13 Atom -0.002480 -0.004545 0.007025 14 Atom 0.001369 -0.001184 -0.000184 15 Atom -0.003983 -0.001365 0.005348 16 Atom 0.002232 -0.001020 -0.001213 17 Atom 0.001976 -0.000482 -0.001493 18 Atom 0.001029 -0.000208 -0.000821 19 Atom -0.601942 -0.803752 1.405694 20 Atom -1.147119 -1.446742 2.593861 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000752 -0.000531 -0.000185 2 Atom 0.000362 -0.000304 -0.000055 3 Atom 0.000604 0.000144 0.000023 4 Atom 0.000163 -0.000229 -0.000025 5 Atom 0.000290 -0.000657 -0.000046 6 Atom -0.000364 -0.001405 0.000125 7 Atom 0.002533 -0.003797 -0.001594 8 Atom 0.003740 0.002747 0.000856 9 Atom 0.004807 -0.003701 -0.001890 10 Atom -0.006880 -0.007856 0.005220 11 Atom -0.012441 0.000273 -0.000025 12 Atom 0.001716 -0.000021 0.018026 13 Atom -0.000366 -0.005252 0.000004 14 Atom -0.003141 -0.003346 0.002933 15 Atom -0.002725 -0.006360 0.009822 16 Atom -0.000739 0.000256 -0.000305 17 Atom -0.001795 -0.000347 0.000075 18 Atom -0.001083 -0.000200 0.000112 19 Atom -0.118968 0.672073 -0.248328 20 Atom -0.149758 1.232367 -0.432374 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.445 -0.159 -0.148 -0.3907 0.8808 -0.2674 1 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 0.1198 0.3367 0.9339 Bcc 0.0016 0.873 0.311 0.291 0.9127 0.3329 -0.2371 Baa -0.0009 -0.118 -0.042 -0.039 -0.1246 0.9804 0.1527 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.1442 -0.1344 0.9804 Bcc 0.0017 0.227 0.081 0.076 0.9817 0.1441 -0.1247 Baa -0.0008 -0.446 -0.159 -0.149 -0.2331 0.7429 0.6276 3 H(1) Bbb -0.0008 -0.430 -0.154 -0.144 0.1152 -0.6197 0.7763 Bcc 0.0016 0.877 0.313 0.292 0.9656 0.2532 0.0589 Baa -0.0005 -0.291 -0.104 -0.097 -0.0914 0.9925 0.0806 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 0.1528 -0.0660 0.9860 Bcc 0.0011 0.572 0.204 0.191 0.9840 0.1024 -0.1456 Baa -0.0013 -0.178 -0.064 -0.059 -0.0848 0.9955 -0.0426 5 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.1737 0.0569 0.9832 Bcc 0.0025 0.342 0.122 0.114 0.9811 0.0759 -0.1777 Baa -0.0014 -0.757 -0.270 -0.252 0.3351 0.6216 0.7081 6 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 -0.1580 0.7780 -0.6081 Bcc 0.0028 1.497 0.534 0.499 0.9288 -0.0919 -0.3589 Baa -0.0063 -0.851 -0.304 -0.284 0.0172 0.7975 0.6031 7 C(13) Bbb -0.0045 -0.602 -0.215 -0.201 0.3132 -0.5771 0.7542 Bcc 0.0108 1.453 0.519 0.485 0.9495 0.1759 -0.2597 Baa -0.0050 -2.692 -0.961 -0.898 -0.1891 0.9209 -0.3407 8 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 -0.2749 0.2835 0.9187 Bcc 0.0099 5.262 1.878 1.755 0.9427 0.2674 0.1996 Baa -0.0047 -2.502 -0.893 -0.835 -0.3543 0.9073 0.2266 9 H(1) Bbb -0.0043 -2.314 -0.826 -0.772 0.3920 -0.0759 0.9168 Bcc 0.0090 4.816 1.718 1.606 0.8490 0.4137 -0.3288 Baa -0.0114 -1.531 -0.546 -0.511 0.0937 -0.5931 0.7997 10 C(13) Bbb -0.0065 -0.869 -0.310 -0.290 0.4773 0.7317 0.4867 Bcc 0.0179 2.400 0.857 0.801 0.8737 -0.3361 -0.3517 Baa -0.0108 -5.771 -2.059 -1.925 -0.0332 -0.0352 0.9988 11 H(1) Bbb -0.0081 -4.310 -1.538 -1.438 0.5530 0.8318 0.0477 Bcc 0.0189 10.081 3.597 3.363 0.8325 -0.5539 0.0081 Baa -0.0161 -2.162 -0.771 -0.721 -0.1625 0.8237 -0.5433 12 C(13) Bbb -0.0071 -0.957 -0.342 -0.319 0.9862 0.1185 -0.1153 Bcc 0.0232 3.119 1.113 1.040 0.0305 0.5546 0.8316 Baa -0.0050 -2.687 -0.959 -0.896 0.7584 0.5620 0.3301 13 H(1) Bbb -0.0043 -2.305 -0.823 -0.769 -0.5100 0.8271 -0.2364 Bcc 0.0094 4.992 1.781 1.665 -0.4058 0.0110 0.9139 Baa -0.0037 -1.973 -0.704 -0.658 0.1524 0.8252 -0.5439 14 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.7257 0.2802 0.6284 Bcc 0.0064 3.435 1.226 1.146 0.6709 -0.4905 -0.5562 Baa -0.0091 -4.865 -1.736 -1.623 -0.4376 0.6427 -0.6288 15 H(1) Bbb -0.0057 -3.039 -1.084 -1.014 0.8325 0.5539 -0.0132 Bcc 0.0148 7.904 2.820 2.637 -0.3398 0.5292 0.7775 Baa -0.0015 0.105 0.038 0.035 0.0805 0.6605 0.7465 16 O(17) Bbb -0.0010 0.070 0.025 0.023 0.2191 0.7189 -0.6597 Bcc 0.0024 -0.175 -0.062 -0.058 0.9724 -0.2167 0.0868 Baa -0.0016 0.114 0.041 0.038 0.3053 0.4417 0.8436 17 O(17) Bbb -0.0014 0.099 0.035 0.033 0.3571 0.7681 -0.5314 Bcc 0.0029 -0.213 -0.076 -0.071 0.8827 -0.4635 -0.0768 Baa -0.0008 -0.451 -0.161 -0.150 0.3096 0.3738 0.8743 18 H(1) Bbb -0.0008 -0.445 -0.159 -0.149 0.4030 0.7813 -0.4767 Bcc 0.0017 0.896 0.320 0.299 0.8612 -0.4999 -0.0913 Baa -0.8638 62.503 22.302 20.849 0.5839 0.8074 -0.0846 19 O(17) Bbb -0.7764 56.183 20.048 18.741 0.7580 -0.5795 -0.2994 Bcc 1.6402 -118.686 -42.350 -39.589 0.2907 -0.1107 0.9504 Baa -1.5275 110.527 39.439 36.868 0.8477 0.4906 -0.2020 20 O(17) Bbb -1.4828 107.292 38.284 35.789 -0.4468 0.8654 0.2269 Bcc 3.0102 -217.818 -77.723 -72.656 0.2861 -0.1020 0.9528 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.363876 7856,-2.2281974114,0.7792725966\C,-2.5872310408,-1.3900568361,0.120939 6535\H,-2.6397947276,-1.7620938863,-0.9023447031\H,-3.5585405424,-0.98 13650108,0.3926550895\C,-1.5057515796,-0.3312499304,0.2467286013\H,-1. 4992557456,0.0704526683,1.2636394363\C,-0.1372120872,-0.8987838023,-0. 1173530484\H,-0.1795481289,-1.2522270286,-1.1493411511\H,0.0420124604, -1.7715881859,0.5163925405\C,1.0459483728,0.0426933535,0.0332203625\H, 0.9817650118,0.8777803677,-0.6602477191\C,1.3002478906,0.5302496837,1. 4422136183\H,1.3401924038,-0.306000273,2.1417343217\H,0.5056317246,1.2 092529283,1.7453259665\H,2.2439318321,1.070585693,1.4816226551\O,-1.91 84299623,0.7081219855,-0.6378794295\O,-1.2084547015,1.9010931433,-0.31 03484353\H,-1.9269445403,2.4655364521,-0.0095870187\O,2.1886631958,-0. 7604118399,-0.409276297\O,3.2443509501,-0.0344480709,-0.62329604\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.864918\S2=0.754613\S2-1=0.\S2A= 0.750014\RMSD=1.924e-09\RMSF=4.341e-06\Dipole=-1.4824411,0.0853477,0.9 368482\Quadrupole=-4.7864196,4.0088623,0.7775573,0.0618903,0.2046815,1 .078886\PG=C01 [X(C5H11O4)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 2 days 15 hours 16 minutes 15.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:20:38 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r009.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.3638767856,-2.2281974114,0.7792725966 C,0,-2.5872310408,-1.3900568361,0.1209396535 H,0,-2.6397947276,-1.7620938863,-0.9023447031 H,0,-3.5585405424,-0.9813650108,0.3926550895 C,0,-1.5057515796,-0.3312499304,0.2467286013 H,0,-1.4992557456,0.0704526683,1.2636394363 C,0,-0.1372120872,-0.8987838023,-0.1173530484 H,0,-0.1795481289,-1.2522270286,-1.1493411511 H,0,0.0420124604,-1.7715881859,0.5163925405 C,0,1.0459483728,0.0426933535,0.0332203625 H,0,0.9817650118,0.8777803677,-0.6602477191 C,0,1.3002478906,0.5302496837,1.4422136183 H,0,1.3401924038,-0.306000273,2.1417343217 H,0,0.5056317246,1.2092529283,1.7453259665 H,0,2.2439318321,1.070585693,1.4816226551 O,0,-1.9184299623,0.7081219855,-0.6378794295 O,0,-1.2084547015,1.9010931433,-0.3103484353 H,0,-1.9269445403,2.4655364521,-0.0095870187 O,0,2.1886631958,-0.7604118399,-0.409276297 O,0,3.2443509501,-0.0344480709,-0.62329604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5256 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4259 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5195 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5125 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4651 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4264 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.299 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.344 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7342 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9057 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6335 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.489 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6756 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.7184 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.0796 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5196 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.6886 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1143 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.5029 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.1347 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.798 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.3807 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.2077 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9339 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.0302 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.511 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.0212 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 103.7534 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.8833 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9259 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.0817 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.8779 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.7445 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.8537 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.0501 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.005 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.2594 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.853 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.9985 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1657 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.4526 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.2559 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.1743 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.0338 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.2578 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.3121 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.6636 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.372 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.0581 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 59.9838 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -55.6165 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -177.089 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -177.8698 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.5299 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -54.9426 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -56.7933 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -172.3937 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 66.1339 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 162.8833 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.0483 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -76.4902 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -65.2171 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 62.1414 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -178.8023 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 57.2931 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -175.3484 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -56.2921 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 173.4334 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -59.2081 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 59.8482 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 50.931 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -69.6034 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 171.4805 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 178.6065 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 58.0722 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -60.8439 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -65.1144 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 174.3512 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 55.4351 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 166.065 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 48.522 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -70.8813 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -114.7066 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 -2.363877 -2.228197 0.779273 2 6 0 -2.587231 -1.390057 0.120940 3 1 0 -2.639795 -1.762094 -0.902345 4 1 0 -3.558541 -0.981365 0.392655 5 6 0 -1.505752 -0.331250 0.246729 6 1 0 -1.499256 0.070453 1.263639 7 6 0 -0.137212 -0.898784 -0.117353 8 1 0 -0.179548 -1.252227 -1.149341 9 1 0 0.042012 -1.771588 0.516393 10 6 0 1.045948 0.042693 0.033220 11 1 0 0.981765 0.877780 -0.660248 12 6 0 1.300248 0.530250 1.442214 13 1 0 1.340192 -0.306000 2.141734 14 1 0 0.505632 1.209253 1.745326 15 1 0 2.243932 1.070586 1.481623 16 8 0 -1.918430 0.708122 -0.637879 17 8 0 -1.208455 1.901093 -0.310348 18 1 0 -1.926945 2.465536 -0.009587 19 8 0 2.188663 -0.760412 -0.409276 20 8 0 3.244351 -0.034448 -0.623296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088930 0.000000 3 H 1.766697 1.090085 0.000000 4 H 1.769544 1.088256 1.769366 0.000000 5 C 2.149044 1.518714 2.157252 2.158214 0.000000 6 H 2.503193 2.150010 3.057866 2.470949 1.093396 7 C 2.743960 2.510125 2.761238 3.460118 1.525631 8 H 3.073005 2.725720 2.524636 3.724071 2.134485 9 H 2.462905 2.686051 3.033974 3.688326 2.131400 10 C 4.164186 3.906464 4.209185 4.730667 2.587777 11 H 4.786715 4.300125 4.488122 5.017908 2.910687 12 C 4.634040 4.532751 5.125986 5.195611 3.169385 13 H 4.389906 4.547906 5.217942 5.245282 3.419222 14 H 4.580764 4.354405 5.072748 4.811031 2.943570 15 H 5.710268 5.589844 6.128471 6.250203 4.189300 16 O 3.290701 2.329261 2.586943 2.570278 1.425878 17 O 4.424174 3.594260 3.977202 3.784928 2.319930 18 H 4.779576 3.913900 4.379273 3.834714 2.839915 19 O 4.928759 4.846313 4.955854 5.807087 3.776668 20 O 6.183199 6.033151 6.138876 6.943208 4.838234 6 7 8 9 10 6 H 0.000000 7 C 2.168346 0.000000 8 H 3.051817 1.091656 0.000000 9 H 2.515353 1.093409 1.758833 0.000000 10 C 2.827148 1.519513 2.139419 2.129075 0.000000 11 H 3.241695 2.168646 2.474832 3.047420 1.087377 12 C 2.842626 2.557475 3.476086 2.781862 1.512495 13 H 2.995869 2.763619 3.746483 2.544593 2.157313 14 H 2.355517 2.885592 3.861017 3.257397 2.141053 15 H 3.880623 3.479222 4.265054 3.722643 2.142334 16 O 2.048927 2.454757 2.669882 3.365210 3.111384 17 O 2.431717 3.004017 3.421401 3.966832 2.941772 18 H 2.745988 3.812271 4.263121 4.701773 3.835374 19 O 4.133973 2.348204 2.529427 2.547047 1.465121 20 O 5.106205 3.526758 3.671892 3.817266 2.295635 11 12 13 14 15 11 H 0.000000 12 C 2.154658 0.000000 13 H 3.062827 1.090981 0.000000 14 H 2.474543 1.088273 1.774718 0.000000 15 H 2.493561 1.088143 1.774114 1.763648 0.000000 16 O 2.905239 3.836445 4.401513 3.436113 4.684968 17 O 2.442675 3.353248 4.168882 2.764513 3.977421 18 H 3.377117 4.033340 4.794141 3.251983 4.643900 19 O 2.050186 2.425511 2.726545 3.369642 2.632699 20 O 2.439840 2.892188 3.368227 3.828544 2.579267 16 17 18 19 20 16 O 0.000000 17 O 1.426367 0.000000 18 H 1.866368 0.961915 0.000000 19 O 4.367730 4.316689 5.244494 0.000000 20 O 5.215930 4.865361 5.776578 1.298963 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 -2.344383 -2.231212 0.816251 2 6 0 -2.576769 -1.403910 0.147417 3 1 0 -2.629845 -1.790219 -0.870538 4 1 0 -3.550409 -0.999383 0.417017 5 6 0 -1.503455 -0.334837 0.255006 6 1 0 -1.496707 0.080677 1.266350 7 6 0 -0.131635 -0.896249 -0.106208 8 1 0 -0.174664 -1.264003 -1.133155 9 1 0 0.056818 -1.758899 0.538666 10 6 0 1.044389 0.056662 0.027391 11 1 0 0.971073 0.881712 -0.677098 12 6 0 1.299587 0.565334 1.428736 13 1 0 1.348696 -0.260991 2.139378 14 1 0 0.500557 1.241985 1.725438 15 1 0 2.239003 1.113720 1.457468 16 8 0 -1.927562 0.689077 -0.642135 17 8 0 -1.226129 1.892051 -0.333324 18 1 0 -1.948118 2.454736 -0.037690 19 8 0 2.192028 -0.743171 -0.408236 20 8 0 3.241071 -0.011722 -0.635821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6127877 0.8927481 0.7850598 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 496.2723387837 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 = 496.2602247819 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864917985 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.84933712D+02 **** Warning!!: The largest beta MO coefficient is 0.84187595D+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= 6.36D+01 1.42D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.56D+00 3.92D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.89D-01 1.48D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-02 1.27D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-04 1.17D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-06 1.09D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-08 1.18D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-10 1.01D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-12 8.77D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.25D-14 1.04D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 467 with 63 vectors. Isotropic polarizability for W= 0.000000 83.72 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 -- -19.36470 -19.32369 -19.32275 -19.31389 -10.35853 Alpha occ. eigenvalues -- -10.35063 -10.29860 -10.29242 -10.28378 -1.30014 Alpha occ. eigenvalues -- -1.24805 -1.03541 -0.98704 -0.88928 -0.85072 Alpha occ. eigenvalues -- -0.80355 -0.71956 -0.68765 -0.64378 -0.62325 Alpha occ. eigenvalues -- -0.59776 -0.58645 -0.58522 -0.54016 -0.52998 Alpha occ. eigenvalues -- -0.51958 -0.49938 -0.49194 -0.48595 -0.47618 Alpha occ. eigenvalues -- -0.45712 -0.43437 -0.42858 -0.40441 -0.36769 Alpha occ. eigenvalues -- -0.35805 -0.35641 Alpha virt. eigenvalues -- 0.02435 0.03154 0.03743 0.04273 0.05210 Alpha virt. eigenvalues -- 0.05748 0.05925 0.06049 0.06843 0.07852 Alpha virt. eigenvalues -- 0.08198 0.09168 0.10450 0.10623 0.10936 Alpha virt. eigenvalues -- 0.11638 0.12041 0.12797 0.13055 0.13233 Alpha virt. eigenvalues -- 0.13737 0.14130 0.14282 0.14624 0.15144 Alpha virt. eigenvalues -- 0.15193 0.15780 0.16159 0.16635 0.17617 Alpha virt. eigenvalues -- 0.18041 0.19605 0.19839 0.20115 0.20984 Alpha virt. eigenvalues -- 0.21280 0.21816 0.22412 0.23179 0.23364 Alpha virt. eigenvalues -- 0.23670 0.24155 0.24464 0.25169 0.25759 Alpha virt. eigenvalues -- 0.26093 0.26589 0.26942 0.27422 0.27834 Alpha virt. eigenvalues -- 0.28197 0.29076 0.29352 0.30127 0.30489 Alpha virt. eigenvalues -- 0.31318 0.31676 0.31948 0.32166 0.32954 Alpha virt. eigenvalues -- 0.33405 0.34277 0.34717 0.35007 0.35869 Alpha virt. eigenvalues -- 0.35939 0.36790 0.37247 0.37672 0.38028 Alpha virt. eigenvalues -- 0.38547 0.38940 0.39381 0.39632 0.40224 Alpha virt. eigenvalues -- 0.40586 0.40818 0.41252 0.41627 0.42289 Alpha virt. eigenvalues -- 0.43132 0.43435 0.43807 0.44295 0.44830 Alpha virt. eigenvalues -- 0.45010 0.45517 0.45692 0.45886 0.47096 Alpha virt. eigenvalues -- 0.47640 0.47727 0.48891 0.49452 0.50033 Alpha virt. eigenvalues -- 0.50503 0.51011 0.51999 0.52412 0.52639 Alpha virt. eigenvalues -- 0.53086 0.53933 0.54309 0.54905 0.55710 Alpha virt. eigenvalues -- 0.56658 0.57144 0.57421 0.58202 0.58896 Alpha virt. eigenvalues -- 0.59489 0.59785 0.60631 0.61102 0.61962 Alpha virt. eigenvalues -- 0.62335 0.63628 0.63943 0.64571 0.66188 Alpha virt. eigenvalues -- 0.66472 0.66669 0.67175 0.68432 0.69234 Alpha virt. eigenvalues -- 0.69999 0.70475 0.71499 0.72236 0.73600 Alpha virt. eigenvalues -- 0.74424 0.74661 0.75387 0.75804 0.76863 Alpha virt. eigenvalues -- 0.77234 0.78419 0.78847 0.79387 0.79546 Alpha virt. eigenvalues -- 0.79874 0.81360 0.81457 0.82224 0.82704 Alpha virt. eigenvalues -- 0.83133 0.84259 0.84750 0.85214 0.85917 Alpha virt. eigenvalues -- 0.86353 0.87222 0.87872 0.88316 0.88939 Alpha virt. eigenvalues -- 0.89109 0.89815 0.90449 0.91418 0.91757 Alpha virt. eigenvalues -- 0.92164 0.92746 0.92863 0.94231 0.94993 Alpha virt. eigenvalues -- 0.95325 0.96084 0.96432 0.97002 0.97841 Alpha virt. eigenvalues -- 0.98234 0.99046 0.99974 1.00131 1.00879 Alpha virt. eigenvalues -- 1.01010 1.02213 1.03061 1.03297 1.04336 Alpha virt. eigenvalues -- 1.05382 1.06105 1.06586 1.07742 1.08314 Alpha virt. eigenvalues -- 1.08901 1.09359 1.09796 1.10695 1.11599 Alpha virt. eigenvalues -- 1.12140 1.12528 1.13165 1.13484 1.15035 Alpha virt. eigenvalues -- 1.15407 1.15735 1.16856 1.17455 1.17821 Alpha virt. eigenvalues -- 1.18312 1.18759 1.19989 1.21214 1.22236 Alpha virt. eigenvalues -- 1.22791 1.23609 1.23847 1.25322 1.26014 Alpha virt. eigenvalues -- 1.27223 1.27760 1.28482 1.29247 1.29685 Alpha virt. eigenvalues -- 1.30706 1.32512 1.32934 1.33673 1.34680 Alpha virt. eigenvalues -- 1.35000 1.36077 1.36744 1.37612 1.38853 Alpha virt. eigenvalues -- 1.39444 1.41172 1.41449 1.41752 1.42607 Alpha virt. eigenvalues -- 1.43089 1.44734 1.45062 1.45897 1.47682 Alpha virt. eigenvalues -- 1.48448 1.48977 1.49881 1.50227 1.51407 Alpha virt. eigenvalues -- 1.51596 1.52884 1.53483 1.54279 1.54660 Alpha virt. eigenvalues -- 1.55105 1.56521 1.56782 1.56944 1.57703 Alpha virt. eigenvalues -- 1.58795 1.59309 1.59822 1.60495 1.61322 Alpha virt. eigenvalues -- 1.62109 1.62558 1.63364 1.63523 1.64905 Alpha virt. eigenvalues -- 1.65967 1.66606 1.66893 1.67585 1.69151 Alpha virt. eigenvalues -- 1.70410 1.70712 1.71922 1.72578 1.73837 Alpha virt. eigenvalues -- 1.73991 1.74495 1.74860 1.76252 1.76580 Alpha virt. eigenvalues -- 1.78152 1.78604 1.79870 1.80611 1.80690 Alpha virt. eigenvalues -- 1.82595 1.82760 1.83964 1.85232 1.85771 Alpha virt. eigenvalues -- 1.86273 1.87165 1.88086 1.88812 1.89357 Alpha virt. eigenvalues -- 1.89611 1.90585 1.91931 1.93878 1.93943 Alpha virt. eigenvalues -- 1.95496 1.97539 1.98141 1.99903 2.00058 Alpha virt. eigenvalues -- 2.01153 2.02648 2.03391 2.04926 2.06174 Alpha virt. eigenvalues -- 2.06556 2.07982 2.08288 2.08802 2.09931 Alpha virt. eigenvalues -- 2.10923 2.11532 2.13344 2.13467 2.14755 Alpha virt. eigenvalues -- 2.15670 2.16868 2.17244 2.18572 2.18964 Alpha virt. eigenvalues -- 2.20584 2.21298 2.21623 2.23080 2.23501 Alpha virt. eigenvalues -- 2.25654 2.26848 2.26964 2.28534 2.30027 Alpha virt. eigenvalues -- 2.30637 2.32026 2.34310 2.35074 2.36384 Alpha virt. eigenvalues -- 2.37569 2.37729 2.39932 2.41282 2.43119 Alpha virt. eigenvalues -- 2.43288 2.45181 2.45638 2.46516 2.47480 Alpha virt. eigenvalues -- 2.49592 2.50579 2.52253 2.53825 2.55093 Alpha virt. eigenvalues -- 2.56927 2.59071 2.60202 2.61471 2.63037 Alpha virt. eigenvalues -- 2.66203 2.67192 2.69399 2.70065 2.71134 Alpha virt. eigenvalues -- 2.74279 2.75782 2.77529 2.78335 2.81471 Alpha virt. eigenvalues -- 2.82778 2.84958 2.87000 2.88373 2.89457 Alpha virt. eigenvalues -- 2.93076 2.93617 2.95400 2.96426 2.99241 Alpha virt. eigenvalues -- 3.03140 3.04186 3.05975 3.09191 3.10124 Alpha virt. eigenvalues -- 3.13232 3.16009 3.17189 3.18468 3.20418 Alpha virt. eigenvalues -- 3.21248 3.22539 3.25121 3.25636 3.28352 Alpha virt. eigenvalues -- 3.28973 3.30910 3.32069 3.35072 3.35440 Alpha virt. eigenvalues -- 3.36505 3.37389 3.38624 3.42100 3.42987 Alpha virt. eigenvalues -- 3.44574 3.44857 3.45882 3.47292 3.48685 Alpha virt. eigenvalues -- 3.49873 3.50963 3.52545 3.53209 3.53771 Alpha virt. eigenvalues -- 3.55597 3.57528 3.58517 3.59945 3.62306 Alpha virt. eigenvalues -- 3.62742 3.63553 3.65811 3.66658 3.67769 Alpha virt. eigenvalues -- 3.68697 3.70625 3.71327 3.72616 3.74448 Alpha virt. eigenvalues -- 3.74969 3.76534 3.76788 3.79290 3.80994 Alpha virt. eigenvalues -- 3.82097 3.82602 3.84402 3.85679 3.86270 Alpha virt. eigenvalues -- 3.87803 3.89234 3.90927 3.93732 3.94769 Alpha virt. eigenvalues -- 3.95391 3.96303 3.96831 3.98624 4.00800 Alpha virt. eigenvalues -- 4.02042 4.03578 4.04153 4.04851 4.06881 Alpha virt. eigenvalues -- 4.07164 4.08024 4.10602 4.11397 4.12343 Alpha virt. eigenvalues -- 4.13551 4.14536 4.15130 4.17777 4.19085 Alpha virt. eigenvalues -- 4.20570 4.22227 4.22676 4.25630 4.27130 Alpha virt. eigenvalues -- 4.29075 4.31638 4.32429 4.33313 4.35096 Alpha virt. eigenvalues -- 4.36130 4.37583 4.40496 4.41742 4.42667 Alpha virt. eigenvalues -- 4.44504 4.45537 4.46497 4.47058 4.49406 Alpha virt. eigenvalues -- 4.52312 4.53632 4.54099 4.55939 4.57639 Alpha virt. eigenvalues -- 4.58675 4.59576 4.62580 4.63014 4.64664 Alpha virt. eigenvalues -- 4.67201 4.67804 4.69558 4.70745 4.71287 Alpha virt. eigenvalues -- 4.73990 4.74405 4.77190 4.77850 4.79661 Alpha virt. eigenvalues -- 4.81793 4.82970 4.84718 4.87100 4.89213 Alpha virt. eigenvalues -- 4.90788 4.93741 4.95276 4.96403 4.96826 Alpha virt. eigenvalues -- 5.00024 5.02218 5.02484 5.03545 5.05769 Alpha virt. eigenvalues -- 5.07136 5.08175 5.10780 5.11258 5.12262 Alpha virt. eigenvalues -- 5.13158 5.14880 5.17632 5.20221 5.20703 Alpha virt. eigenvalues -- 5.21813 5.23123 5.26511 5.26572 5.28625 Alpha virt. eigenvalues -- 5.29814 5.30085 5.31963 5.33317 5.35489 Alpha virt. eigenvalues -- 5.36185 5.39198 5.43279 5.44146 5.46580 Alpha virt. eigenvalues -- 5.51850 5.54101 5.55070 5.57798 5.58916 Alpha virt. eigenvalues -- 5.60425 5.65057 5.66332 5.68597 5.72089 Alpha virt. eigenvalues -- 5.77476 5.80360 5.82264 5.86297 5.87532 Alpha virt. eigenvalues -- 5.91704 5.92724 5.94220 5.95726 5.96681 Alpha virt. eigenvalues -- 6.00376 6.04804 6.05822 6.07995 6.10300 Alpha virt. eigenvalues -- 6.19227 6.20474 6.24418 6.26073 6.28155 Alpha virt. eigenvalues -- 6.29351 6.32391 6.35960 6.42244 6.43049 Alpha virt. eigenvalues -- 6.43512 6.44939 6.49704 6.51954 6.54218 Alpha virt. eigenvalues -- 6.57704 6.59736 6.60002 6.62660 6.63860 Alpha virt. eigenvalues -- 6.66433 6.67415 6.70792 6.72533 6.76331 Alpha virt. eigenvalues -- 6.78018 6.80651 6.83030 6.87452 6.91407 Alpha virt. eigenvalues -- 6.93351 6.95587 6.97921 7.00556 7.02188 Alpha virt. eigenvalues -- 7.03663 7.10135 7.11321 7.17167 7.19249 Alpha virt. eigenvalues -- 7.19791 7.24687 7.26784 7.29562 7.34065 Alpha virt. eigenvalues -- 7.39209 7.48431 7.49267 7.62341 7.71684 Alpha virt. eigenvalues -- 7.82491 7.83893 7.97782 8.24898 8.32626 Alpha virt. eigenvalues -- 8.38925 13.47629 14.94795 15.00050 15.75105 Alpha virt. eigenvalues -- 17.50290 17.50707 17.69933 18.03953 19.16595 Beta occ. eigenvalues -- -19.35572 -19.32369 -19.32275 -19.29712 -10.35855 Beta occ. eigenvalues -- -10.35097 -10.29858 -10.29242 -10.28354 -1.27160 Beta occ. eigenvalues -- -1.24804 -1.03531 -0.96315 -0.88098 -0.84107 Beta occ. eigenvalues -- -0.80265 -0.71460 -0.68485 -0.64279 -0.61522 Beta occ. eigenvalues -- -0.58715 -0.57910 -0.55615 -0.53425 -0.51954 Beta occ. eigenvalues -- -0.50779 -0.49649 -0.49127 -0.47849 -0.46839 Beta occ. eigenvalues -- -0.44924 -0.42746 -0.42364 -0.40335 -0.36582 Beta occ. eigenvalues -- -0.34017 Beta virt. eigenvalues -- -0.02348 0.02444 0.03161 0.03759 0.04292 Beta virt. eigenvalues -- 0.05248 0.05759 0.05940 0.06134 0.06846 Beta virt. eigenvalues -- 0.07936 0.08212 0.09188 0.10469 0.10648 Beta virt. eigenvalues -- 0.10985 0.11660 0.12051 0.12810 0.13096 Beta virt. eigenvalues -- 0.13365 0.13785 0.14250 0.14295 0.14655 Beta virt. eigenvalues -- 0.15239 0.15273 0.15829 0.16193 0.16690 Beta virt. eigenvalues -- 0.17626 0.18209 0.19695 0.19928 0.20156 Beta virt. eigenvalues -- 0.21069 0.21419 0.21875 0.22468 0.23388 Beta virt. eigenvalues -- 0.23626 0.23924 0.24440 0.24567 0.25284 Beta virt. eigenvalues -- 0.25838 0.26205 0.26765 0.26998 0.27460 Beta virt. eigenvalues -- 0.27934 0.28316 0.29134 0.29436 0.30216 Beta virt. eigenvalues -- 0.30579 0.31366 0.31862 0.32006 0.32218 Beta virt. eigenvalues -- 0.32992 0.33470 0.34327 0.34837 0.35156 Beta virt. eigenvalues -- 0.35904 0.35947 0.36776 0.37252 0.37699 Beta virt. eigenvalues -- 0.38061 0.38563 0.38958 0.39422 0.39674 Beta virt. eigenvalues -- 0.40293 0.40627 0.40843 0.41267 0.41651 Beta virt. eigenvalues -- 0.42324 0.43184 0.43445 0.43815 0.44321 Beta virt. eigenvalues -- 0.44919 0.45029 0.45544 0.45750 0.45901 Beta virt. eigenvalues -- 0.47162 0.47647 0.47738 0.48924 0.49484 Beta virt. eigenvalues -- 0.50070 0.50515 0.51044 0.52012 0.52435 Beta virt. eigenvalues -- 0.52650 0.53092 0.53986 0.54331 0.54908 Beta virt. eigenvalues -- 0.55746 0.56710 0.57153 0.57457 0.58220 Beta virt. eigenvalues -- 0.58926 0.59519 0.59813 0.60657 0.61151 Beta virt. eigenvalues -- 0.62029 0.62393 0.63666 0.63979 0.64693 Beta virt. eigenvalues -- 0.66200 0.66481 0.66756 0.67300 0.68461 Beta virt. eigenvalues -- 0.69328 0.70118 0.70631 0.71540 0.72361 Beta virt. eigenvalues -- 0.73693 0.74466 0.74709 0.75415 0.75891 Beta virt. eigenvalues -- 0.76939 0.77396 0.78601 0.78878 0.79506 Beta virt. eigenvalues -- 0.79558 0.80407 0.81443 0.81531 0.82262 Beta virt. eigenvalues -- 0.82810 0.83137 0.84323 0.84783 0.85316 Beta virt. eigenvalues -- 0.85996 0.86510 0.87409 0.87937 0.88413 Beta virt. eigenvalues -- 0.88983 0.89158 0.89891 0.90566 0.91494 Beta virt. eigenvalues -- 0.91774 0.92205 0.92825 0.92898 0.94324 Beta virt. eigenvalues -- 0.95050 0.95379 0.96209 0.96451 0.97091 Beta virt. eigenvalues -- 0.97948 0.98299 0.99074 1.00025 1.00200 Beta virt. eigenvalues -- 1.00896 1.01097 1.02256 1.03118 1.03345 Beta virt. eigenvalues -- 1.04356 1.05422 1.06307 1.06631 1.07772 Beta virt. eigenvalues -- 1.08379 1.08948 1.09385 1.09842 1.10717 Beta virt. eigenvalues -- 1.11677 1.12196 1.12587 1.13186 1.13573 Beta virt. eigenvalues -- 1.15104 1.15446 1.15755 1.16878 1.17469 Beta virt. eigenvalues -- 1.17952 1.18413 1.18856 1.20052 1.21262 Beta virt. eigenvalues -- 1.22295 1.22836 1.23659 1.23857 1.25339 Beta virt. eigenvalues -- 1.26035 1.27277 1.27794 1.28504 1.29382 Beta virt. eigenvalues -- 1.29709 1.30741 1.32543 1.32950 1.33693 Beta virt. eigenvalues -- 1.34897 1.35084 1.36125 1.36781 1.37754 Beta virt. eigenvalues -- 1.39018 1.39539 1.41225 1.41799 1.42025 Beta virt. eigenvalues -- 1.42702 1.43179 1.44787 1.45154 1.45967 Beta virt. eigenvalues -- 1.47762 1.48488 1.49060 1.50104 1.50253 Beta virt. eigenvalues -- 1.51446 1.51670 1.52969 1.53513 1.54334 Beta virt. eigenvalues -- 1.54690 1.55179 1.56555 1.56844 1.57016 Beta virt. eigenvalues -- 1.57909 1.58845 1.59394 1.59860 1.60563 Beta virt. eigenvalues -- 1.61374 1.62221 1.62632 1.63394 1.63582 Beta virt. eigenvalues -- 1.64953 1.66002 1.66724 1.67079 1.67622 Beta virt. eigenvalues -- 1.69222 1.70441 1.70741 1.72016 1.72673 Beta virt. eigenvalues -- 1.73918 1.74070 1.74520 1.74948 1.76278 Beta virt. eigenvalues -- 1.76629 1.78242 1.78701 1.79962 1.80678 Beta virt. eigenvalues -- 1.80757 1.82653 1.82829 1.83977 1.85305 Beta virt. eigenvalues -- 1.85856 1.86330 1.87289 1.88132 1.88904 Beta virt. eigenvalues -- 1.89457 1.89698 1.90654 1.92059 1.93946 Beta virt. eigenvalues -- 1.94009 1.95579 1.97805 1.98309 2.00065 Beta virt. eigenvalues -- 2.00362 2.01207 2.02811 2.03545 2.05155 Beta virt. eigenvalues -- 2.06384 2.06909 2.08309 2.08557 2.09008 Beta virt. eigenvalues -- 2.10741 2.11226 2.11913 2.13462 2.14121 Beta virt. eigenvalues -- 2.14882 2.16026 2.17332 2.17696 2.18978 Beta virt. eigenvalues -- 2.19234 2.20837 2.21503 2.21881 2.23424 Beta virt. eigenvalues -- 2.23718 2.26270 2.26905 2.27389 2.28947 Beta virt. eigenvalues -- 2.30413 2.30781 2.32369 2.34667 2.35290 Beta virt. eigenvalues -- 2.36507 2.37777 2.37844 2.40038 2.41435 Beta virt. eigenvalues -- 2.43205 2.43892 2.45343 2.45757 2.46994 Beta virt. eigenvalues -- 2.47617 2.49697 2.50715 2.52495 2.53897 Beta virt. eigenvalues -- 2.55413 2.57171 2.59333 2.60608 2.61582 Beta virt. eigenvalues -- 2.63216 2.66326 2.67349 2.69629 2.70339 Beta virt. eigenvalues -- 2.71377 2.74529 2.75983 2.77848 2.78536 Beta virt. eigenvalues -- 2.81748 2.82875 2.85083 2.87168 2.88575 Beta virt. eigenvalues -- 2.89571 2.93262 2.94128 2.95628 2.96657 Beta virt. eigenvalues -- 2.99475 3.03671 3.04342 3.06263 3.09509 Beta virt. eigenvalues -- 3.10247 3.13442 3.16119 3.17400 3.18769 Beta virt. eigenvalues -- 3.20454 3.21270 3.22739 3.25284 3.26078 Beta virt. eigenvalues -- 3.28750 3.29063 3.31357 3.32134 3.35454 Beta virt. eigenvalues -- 3.35567 3.36703 3.37548 3.38807 3.42601 Beta virt. eigenvalues -- 3.43200 3.44692 3.44935 3.45907 3.47346 Beta virt. eigenvalues -- 3.48715 3.50023 3.51033 3.52576 3.53261 Beta virt. eigenvalues -- 3.53814 3.55680 3.57566 3.58537 3.60021 Beta virt. eigenvalues -- 3.62352 3.62858 3.63583 3.65918 3.66686 Beta virt. eigenvalues -- 3.67805 3.68731 3.70722 3.71368 3.72672 Beta virt. eigenvalues -- 3.74521 3.75022 3.76588 3.76827 3.79321 Beta virt. eigenvalues -- 3.81013 3.82227 3.82657 3.84429 3.85701 Beta virt. eigenvalues -- 3.86337 3.87839 3.89325 3.90991 3.93758 Beta virt. eigenvalues -- 3.94896 3.95438 3.96371 3.96896 3.98706 Beta virt. eigenvalues -- 4.00847 4.02085 4.03608 4.04169 4.05039 Beta virt. eigenvalues -- 4.06985 4.07216 4.08052 4.10638 4.11442 Beta virt. eigenvalues -- 4.12414 4.13585 4.14710 4.15216 4.17891 Beta virt. eigenvalues -- 4.19159 4.20689 4.22359 4.22762 4.25765 Beta virt. eigenvalues -- 4.27206 4.29229 4.31830 4.32615 4.33477 Beta virt. eigenvalues -- 4.35515 4.36974 4.37693 4.40798 4.42388 Beta virt. eigenvalues -- 4.42889 4.44917 4.45635 4.46656 4.48103 Beta virt. eigenvalues -- 4.49524 4.52540 4.53722 4.54208 4.56419 Beta virt. eigenvalues -- 4.57685 4.58850 4.59593 4.62900 4.63398 Beta virt. eigenvalues -- 4.64863 4.67473 4.68008 4.69689 4.71028 Beta virt. eigenvalues -- 4.71395 4.74149 4.74727 4.77240 4.78301 Beta virt. eigenvalues -- 4.80265 4.81891 4.83200 4.85182 4.87342 Beta virt. eigenvalues -- 4.89319 4.90920 4.93879 4.95360 4.96627 Beta virt. eigenvalues -- 4.96883 5.00108 5.02296 5.02592 5.03591 Beta virt. eigenvalues -- 5.05861 5.07214 5.08260 5.10832 5.11297 Beta virt. eigenvalues -- 5.12295 5.13230 5.14970 5.17772 5.20256 Beta virt. eigenvalues -- 5.20718 5.21917 5.23157 5.26546 5.26662 Beta virt. eigenvalues -- 5.28659 5.29845 5.30105 5.32021 5.33392 Beta virt. eigenvalues -- 5.35537 5.36211 5.39250 5.43322 5.44173 Beta virt. eigenvalues -- 5.46645 5.51893 5.54150 5.55123 5.57852 Beta virt. eigenvalues -- 5.58970 5.60530 5.65086 5.66700 5.68654 Beta virt. eigenvalues -- 5.72255 5.77971 5.80476 5.82396 5.86348 Beta virt. eigenvalues -- 5.87654 5.92013 5.93001 5.95237 5.96127 Beta virt. eigenvalues -- 5.97594 6.00727 6.05310 6.06198 6.08223 Beta virt. eigenvalues -- 6.11175 6.19395 6.23321 6.26494 6.27712 Beta virt. eigenvalues -- 6.29873 6.30517 6.33673 6.36219 6.42504 Beta virt. eigenvalues -- 6.43418 6.44548 6.45973 6.51857 6.51993 Beta virt. eigenvalues -- 6.54719 6.57934 6.60444 6.61121 6.63505 Beta virt. eigenvalues -- 6.65856 6.66545 6.67637 6.72370 6.72981 Beta virt. eigenvalues -- 6.77224 6.82694 6.83327 6.85278 6.87806 Beta virt. eigenvalues -- 6.91524 6.94781 6.98302 7.00817 7.01142 Beta virt. eigenvalues -- 7.02239 7.04581 7.10251 7.11467 7.19052 Beta virt. eigenvalues -- 7.20075 7.22554 7.24880 7.27803 7.32005 Beta virt. eigenvalues -- 7.34507 7.40605 7.48988 7.51845 7.62358 Beta virt. eigenvalues -- 7.71716 7.82543 7.84863 7.98990 8.24905 Beta virt. eigenvalues -- 8.33566 8.39023 13.50531 14.96118 15.00165 Beta virt. eigenvalues -- 15.75107 17.50301 17.50699 17.69930 18.03969 Beta virt. eigenvalues -- 19.16595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363845 0.390155 -0.001720 -0.007168 0.000107 -0.002453 2 C 0.390155 6.319512 0.401766 0.448995 -0.307628 -0.126573 3 H -0.001720 0.401766 0.409014 -0.004455 -0.026408 -0.002406 4 H -0.007168 0.448995 -0.004455 0.379112 -0.058628 -0.029782 5 C 0.000107 -0.307628 -0.026408 -0.058628 5.676957 0.407455 6 H -0.002453 -0.126573 -0.002406 -0.029782 0.407455 0.588381 7 C 0.009936 0.047048 -0.034220 0.003735 -0.026325 -0.044193 8 H 0.000918 -0.041851 -0.029945 -0.003142 -0.082688 0.020895 9 H -0.021708 0.004025 -0.005433 0.006445 0.037594 -0.041727 10 C 0.002064 0.001004 0.014662 0.001365 -0.126791 -0.028217 11 H -0.000779 0.002955 0.000408 0.000365 0.005494 -0.014593 12 C 0.001592 -0.011552 -0.000606 -0.001646 -0.024235 0.029090 13 H 0.001604 0.002143 -0.000157 -0.000206 -0.007351 0.006428 14 H 0.001137 -0.000577 -0.000669 -0.000437 -0.002282 -0.017481 15 H -0.000240 -0.001307 -0.000002 -0.000010 -0.003693 0.006250 16 O -0.008889 0.047168 0.022086 0.022595 -0.244733 -0.082970 17 O -0.001161 -0.007334 -0.003372 0.001045 -0.101681 -0.007515 18 H 0.000426 -0.001184 -0.000782 -0.000623 0.018955 0.017544 19 O -0.000314 -0.002075 -0.000273 0.000314 0.014574 0.001149 20 O -0.000058 -0.000713 -0.000041 -0.000018 0.002296 0.000576 7 8 9 10 11 12 1 H 0.009936 0.000918 -0.021708 0.002064 -0.000779 0.001592 2 C 0.047048 -0.041851 0.004025 0.001004 0.002955 -0.011552 3 H -0.034220 -0.029945 -0.005433 0.014662 0.000408 -0.000606 4 H 0.003735 -0.003142 0.006445 0.001365 0.000365 -0.001646 5 C -0.026325 -0.082688 0.037594 -0.126791 0.005494 -0.024235 6 H -0.044193 0.020895 -0.041727 -0.028217 -0.014593 0.029090 7 C 5.905009 0.515823 0.231987 -0.170489 -0.051932 0.075528 8 H 0.515823 0.674244 -0.165026 -0.152668 -0.054737 0.038879 9 H 0.231987 -0.165026 0.855985 -0.076898 0.049239 -0.118023 10 C -0.170489 -0.152668 -0.076898 6.229922 0.241425 -0.208751 11 H -0.051932 -0.054737 0.049239 0.241425 0.741168 -0.165536 12 C 0.075528 0.038879 -0.118023 -0.208751 -0.165536 6.213993 13 H 0.009014 0.009446 -0.055817 -0.055631 -0.014314 0.413386 14 H 0.018933 0.001530 0.016861 0.071434 0.031434 0.244868 15 H -0.010417 0.004257 -0.014337 -0.089158 -0.076990 0.533620 16 O 0.120351 0.020303 -0.011479 0.027565 0.021407 0.006413 17 O 0.053116 -0.005187 0.016128 -0.016961 -0.008329 -0.023871 18 H -0.023119 0.002331 -0.001978 0.008687 0.001524 0.004991 19 O -0.064827 0.000741 0.004064 -0.076604 -0.024795 0.054018 20 O -0.045236 -0.005389 -0.000782 -0.130928 0.092973 0.017522 13 14 15 16 17 18 1 H 0.001604 0.001137 -0.000240 -0.008889 -0.001161 0.000426 2 C 0.002143 -0.000577 -0.001307 0.047168 -0.007334 -0.001184 3 H -0.000157 -0.000669 -0.000002 0.022086 -0.003372 -0.000782 4 H -0.000206 -0.000437 -0.000010 0.022595 0.001045 -0.000623 5 C -0.007351 -0.002282 -0.003693 -0.244733 -0.101681 0.018955 6 H 0.006428 -0.017481 0.006250 -0.082970 -0.007515 0.017544 7 C 0.009014 0.018933 -0.010417 0.120351 0.053116 -0.023119 8 H 0.009446 0.001530 0.004257 0.020303 -0.005187 0.002331 9 H -0.055817 0.016861 -0.014337 -0.011479 0.016128 -0.001978 10 C -0.055631 0.071434 -0.089158 0.027565 -0.016961 0.008687 11 H -0.014314 0.031434 -0.076990 0.021407 -0.008329 0.001524 12 C 0.413386 0.244868 0.533620 0.006413 -0.023871 0.004991 13 H 0.412433 -0.034630 0.014197 0.001295 -0.003363 0.000478 14 H -0.034630 0.429680 -0.061427 -0.000793 -0.009632 -0.004142 15 H 0.014197 -0.061427 0.460366 -0.000768 -0.003308 0.000943 16 O 0.001295 -0.000793 -0.000768 8.770771 -0.184879 0.012882 17 O -0.003363 -0.009632 -0.003308 -0.184879 8.442792 0.085616 18 H 0.000478 -0.004142 0.000943 0.012882 0.085616 0.780106 19 O 0.028810 -0.011660 0.022729 -0.002755 0.000481 -0.000283 20 O 0.004516 -0.002432 -0.011871 -0.000479 0.002853 -0.000103 19 20 1 H -0.000314 -0.000058 2 C -0.002075 -0.000713 3 H -0.000273 -0.000041 4 H 0.000314 -0.000018 5 C 0.014574 0.002296 6 H 0.001149 0.000576 7 C -0.064827 -0.045236 8 H 0.000741 -0.005389 9 H 0.004064 -0.000782 10 C -0.076604 -0.130928 11 H -0.024795 0.092973 12 C 0.054018 0.017522 13 H 0.028810 0.004516 14 H -0.011660 -0.002432 15 H 0.022729 -0.011871 16 O -0.002755 -0.000479 17 O 0.000481 0.002853 18 H -0.000283 -0.000103 19 O 8.583641 -0.285248 20 O -0.285248 8.771140 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000147 0.000800 -0.000295 0.000209 -0.000379 -0.000208 2 C 0.000800 0.000077 0.001358 -0.000960 -0.002391 0.000759 3 H -0.000295 0.001358 0.000122 -0.000546 -0.001544 -0.000358 4 H 0.000209 -0.000960 -0.000546 0.000911 0.001041 -0.000571 5 C -0.000379 -0.002391 -0.001544 0.001041 0.006293 -0.001907 6 H -0.000208 0.000759 -0.000358 -0.000571 -0.001907 0.000299 7 C 0.000092 0.001557 0.000097 -0.000157 -0.011064 -0.000392 8 H -0.001291 -0.001226 0.000621 0.000355 0.004298 -0.001914 9 H 0.001599 -0.001739 0.000430 -0.000276 0.004591 0.005291 10 C -0.000085 0.002577 0.000308 -0.000186 -0.000243 0.002175 11 H 0.000088 -0.000324 -0.000017 0.000006 -0.000749 0.001045 12 C -0.000231 -0.000123 -0.000322 0.000085 0.000389 -0.003327 13 H -0.000050 0.000126 -0.000046 0.000012 -0.000359 -0.000047 14 H -0.000008 -0.000063 -0.000011 0.000049 -0.000088 0.000238 15 H -0.000030 0.000093 0.000007 -0.000004 0.000817 -0.000482 16 O -0.000040 -0.000140 0.000092 0.000010 -0.000063 -0.000332 17 O 0.000063 -0.000208 0.000061 0.000002 -0.000422 0.000456 18 H -0.000020 0.000069 -0.000016 0.000006 0.000122 -0.000349 19 O -0.000055 -0.000176 0.000090 0.000026 0.000733 -0.000046 20 O 0.000021 0.000023 -0.000020 -0.000008 0.000177 0.000079 7 8 9 10 11 12 1 H 0.000092 -0.001291 0.001599 -0.000085 0.000088 -0.000231 2 C 0.001557 -0.001226 -0.001739 0.002577 -0.000324 -0.000123 3 H 0.000097 0.000621 0.000430 0.000308 -0.000017 -0.000322 4 H -0.000157 0.000355 -0.000276 -0.000186 0.000006 0.000085 5 C -0.011064 0.004298 0.004591 -0.000243 -0.000749 0.000389 6 H -0.000392 -0.001914 0.005291 0.002175 0.001045 -0.003327 7 C 0.040371 0.007546 -0.002546 -0.030880 -0.010830 -0.001941 8 H 0.007546 0.029028 -0.013997 -0.023935 -0.003846 -0.000645 9 H -0.002546 -0.013997 -0.004409 -0.003920 -0.001539 0.012244 10 C -0.030880 -0.023935 -0.003920 0.014794 0.001279 0.023709 11 H -0.010830 -0.003846 -0.001539 0.001279 0.014263 0.007987 12 C -0.001941 -0.000645 0.012244 0.023709 0.007987 -0.009943 13 H 0.001708 -0.000875 0.003181 0.002211 0.002399 -0.009111 14 H 0.001379 0.000720 -0.002266 -0.010294 -0.005050 0.012967 15 H -0.002489 -0.000186 0.001665 0.014074 0.004729 -0.010160 16 O 0.000348 0.000806 -0.000571 -0.000729 -0.000170 -0.000088 17 O 0.000409 -0.000100 -0.000265 -0.000417 -0.000430 0.001278 18 H -0.000057 0.000012 0.000093 0.000196 0.000159 -0.000399 19 O 0.025709 0.006715 0.001936 -0.015791 -0.010986 -0.017098 20 O -0.010292 -0.001207 -0.000127 0.010147 0.003467 0.001263 13 14 15 16 17 18 1 H -0.000050 -0.000008 -0.000030 -0.000040 0.000063 -0.000020 2 C 0.000126 -0.000063 0.000093 -0.000140 -0.000208 0.000069 3 H -0.000046 -0.000011 0.000007 0.000092 0.000061 -0.000016 4 H 0.000012 0.000049 -0.000004 0.000010 0.000002 0.000006 5 C -0.000359 -0.000088 0.000817 -0.000063 -0.000422 0.000122 6 H -0.000047 0.000238 -0.000482 -0.000332 0.000456 -0.000349 7 C 0.001708 0.001379 -0.002489 0.000348 0.000409 -0.000057 8 H -0.000875 0.000720 -0.000186 0.000806 -0.000100 0.000012 9 H 0.003181 -0.002266 0.001665 -0.000571 -0.000265 0.000093 10 C 0.002211 -0.010294 0.014074 -0.000729 -0.000417 0.000196 11 H 0.002399 -0.005050 0.004729 -0.000170 -0.000430 0.000159 12 C -0.009111 0.012967 -0.010160 -0.000088 0.001278 -0.000399 13 H 0.002667 0.001638 -0.003053 -0.000073 0.000120 -0.000046 14 H 0.001638 -0.007871 0.007131 0.000109 -0.000330 0.000091 15 H -0.003053 0.007131 -0.011457 -0.000005 0.000257 -0.000054 16 O -0.000073 0.000109 -0.000005 0.000197 0.000094 0.000057 17 O 0.000120 -0.000330 0.000257 0.000094 -0.000408 0.000386 18 H -0.000046 0.000091 -0.000054 0.000057 0.000386 -0.000320 19 O 0.005413 0.001034 -0.008449 0.000258 -0.000104 -0.000002 20 O -0.005204 0.001200 0.004488 -0.000031 -0.000174 0.000022 19 20 1 H -0.000055 0.000021 2 C -0.000176 0.000023 3 H 0.000090 -0.000020 4 H 0.000026 -0.000008 5 C 0.000733 0.000177 6 H -0.000046 0.000079 7 C 0.025709 -0.010292 8 H 0.006715 -0.001207 9 H 0.001936 -0.000127 10 C -0.015791 0.010147 11 H -0.010986 0.003467 12 C -0.017098 0.001263 13 H 0.005413 -0.005204 14 H 0.001034 0.001200 15 H -0.008449 0.004488 16 O 0.000258 -0.000031 17 O -0.000104 -0.000174 18 H -0.000002 0.000022 19 O 0.469830 -0.166550 20 O -0.166550 0.870593 Mulliken charges and spin densities: 1 2 1 H 0.272706 0.000033 2 C -1.163979 0.000089 3 H 0.262553 0.000011 4 H 0.242146 0.000003 5 C 0.849011 -0.000747 6 H 0.320140 0.000410 7 C -0.519723 0.008566 8 H 0.251264 0.000878 9 H 0.290881 -0.000625 10 C 0.534967 -0.015012 11 H 0.223610 0.001480 12 C -1.079679 0.006533 13 H 0.267717 0.000613 14 H 0.330284 0.000575 15 H 0.231166 -0.003110 16 O -0.535091 -0.000270 17 O -0.225439 0.000268 18 H 0.097730 -0.000049 19 O -0.241684 0.292487 20 O -0.408579 0.707867 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386575 0.000135 5 C 1.169152 -0.000337 7 C 0.022422 0.008819 10 C 0.758576 -0.013531 12 C -0.250512 0.004612 16 O -0.535091 -0.000270 17 O -0.127709 0.000218 19 O -0.241684 0.292487 20 O -0.408579 0.707867 APT charges: 1 1 H 0.005093 2 C 0.010175 3 H 0.007307 4 H -0.007600 5 C 0.479104 6 H -0.047896 7 C -0.025571 8 H -0.005629 9 H -0.004443 10 C 0.437395 11 H -0.015002 12 C -0.031312 13 H -0.001638 14 H 0.019428 15 H 0.018647 16 O -0.311270 17 O -0.321643 18 H 0.245435 19 O -0.326411 20 O -0.124168 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.014974 5 C 0.431208 7 C -0.035643 10 C 0.422393 12 C 0.005125 16 O -0.311270 17 O -0.076208 19 O -0.326411 20 O -0.124168 Electronic spatial extent (au): = 1516.0403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7614 Y= 0.2190 Z= 2.3914 Tot= 4.4626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2446 YY= -50.3767 ZZ= -54.8027 XY= -0.0034 XZ= 0.2894 YZ= 1.3938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4366 YY= 5.4313 ZZ= 1.0053 XY= -0.0034 XZ= 0.2894 YZ= 1.3938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2121 YYY= 20.8362 ZZZ= -6.6356 XYY= -13.3303 XXY= 13.5198 XXZ= 12.7376 XZZ= 3.3906 YZZ= 0.0359 YYZ= 1.7698 XYZ= -3.7373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.9678 YYYY= -354.6057 ZZZZ= -222.9501 XXXY= -24.8631 XXXZ= 14.6844 YYYX= -56.5910 YYYZ= 0.0901 ZZZX= -6.4061 ZZZY= -1.4448 XXYY= -245.3773 XXZZ= -249.7906 YYZZ= -102.4067 XXYZ= 3.0513 YYXZ= -3.3022 ZZXY= -3.4887 N-N= 4.962602247819D+02 E-N=-2.159495861269D+03 KE= 4.950159221443D+02 Exact polarizability: 96.298 5.559 82.876 -2.420 0.803 71.994 Approx polarizability: 91.515 5.159 90.437 -2.186 0.154 80.426 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00527 0.00188 0.00176 2 C(13) -0.00005 -0.05713 -0.02038 -0.01906 3 H(1) 0.00000 0.00030 0.00011 0.00010 4 H(1) -0.00001 -0.02343 -0.00836 -0.00781 5 C(13) -0.00069 -0.78124 -0.27876 -0.26059 6 H(1) 0.00004 0.17472 0.06235 0.05828 7 C(13) 0.00022 0.25007 0.08923 0.08341 8 H(1) -0.00006 -0.29037 -0.10361 -0.09686 9 H(1) -0.00014 -0.63087 -0.22511 -0.21043 10 C(13) -0.01008 -11.32725 -4.04184 -3.77836 11 H(1) 0.00312 13.94354 4.97540 4.65107 12 C(13) 0.00489 5.49270 1.95993 1.83217 13 H(1) -0.00020 -0.87670 -0.31283 -0.29244 14 H(1) -0.00015 -0.68013 -0.24269 -0.22687 15 H(1) -0.00032 -1.43651 -0.51258 -0.47917 16 O(17) 0.00005 -0.03134 -0.01118 -0.01045 17 O(17) 0.00048 -0.29034 -0.10360 -0.09685 18 H(1) 0.00001 0.04287 0.01530 0.01430 19 O(17) 0.03999 -24.24463 -8.65109 -8.08714 20 O(17) 0.03968 -24.05517 -8.58348 -8.02394 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001224 -0.000557 -0.000667 2 Atom 0.001596 -0.000825 -0.000771 3 Atom 0.001476 -0.000666 -0.000810 4 Atom 0.001022 -0.000527 -0.000495 5 Atom 0.002406 -0.001306 -0.001100 6 Atom 0.002227 -0.001364 -0.000863 7 Atom 0.009323 -0.005194 -0.004129 8 Atom 0.008219 -0.003961 -0.004258 9 Atom 0.005251 -0.002341 -0.002910 10 Atom 0.012081 -0.005461 -0.006620 11 Atom 0.010613 0.000195 -0.010808 12 Atom -0.007343 -0.003880 0.011223 13 Atom -0.002480 -0.004545 0.007025 14 Atom 0.001369 -0.001184 -0.000184 15 Atom -0.003983 -0.001365 0.005348 16 Atom 0.002232 -0.001020 -0.001213 17 Atom 0.001976 -0.000482 -0.001493 18 Atom 0.001029 -0.000208 -0.000821 19 Atom -0.601942 -0.803752 1.405694 20 Atom -1.147119 -1.446742 2.593861 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000752 -0.000531 -0.000185 2 Atom 0.000362 -0.000304 -0.000055 3 Atom 0.000604 0.000144 0.000023 4 Atom 0.000163 -0.000229 -0.000025 5 Atom 0.000290 -0.000657 -0.000046 6 Atom -0.000364 -0.001405 0.000125 7 Atom 0.002533 -0.003797 -0.001594 8 Atom 0.003740 0.002747 0.000856 9 Atom 0.004807 -0.003701 -0.001890 10 Atom -0.006880 -0.007856 0.005220 11 Atom -0.012441 0.000273 -0.000025 12 Atom 0.001716 -0.000021 0.018026 13 Atom -0.000366 -0.005252 0.000004 14 Atom -0.003141 -0.003346 0.002933 15 Atom -0.002725 -0.006360 0.009822 16 Atom -0.000739 0.000256 -0.000305 17 Atom -0.001795 -0.000347 0.000075 18 Atom -0.001083 -0.000200 0.000112 19 Atom -0.118968 0.672073 -0.248327 20 Atom -0.149758 1.232367 -0.432374 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.445 -0.159 -0.148 -0.3907 0.8808 -0.2674 1 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 0.1198 0.3367 0.9339 Bcc 0.0016 0.873 0.311 0.291 0.9127 0.3329 -0.2371 Baa -0.0009 -0.118 -0.042 -0.039 -0.1246 0.9804 0.1527 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.1442 -0.1344 0.9804 Bcc 0.0017 0.227 0.081 0.076 0.9817 0.1441 -0.1247 Baa -0.0008 -0.446 -0.159 -0.149 -0.2331 0.7429 0.6276 3 H(1) Bbb -0.0008 -0.430 -0.154 -0.144 0.1152 -0.6197 0.7763 Bcc 0.0016 0.877 0.313 0.292 0.9656 0.2532 0.0589 Baa -0.0005 -0.291 -0.104 -0.097 -0.0914 0.9925 0.0806 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 0.1528 -0.0660 0.9860 Bcc 0.0011 0.572 0.204 0.191 0.9840 0.1024 -0.1456 Baa -0.0013 -0.178 -0.064 -0.059 -0.0848 0.9955 -0.0426 5 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.1737 0.0569 0.9832 Bcc 0.0025 0.342 0.122 0.114 0.9811 0.0759 -0.1777 Baa -0.0014 -0.757 -0.270 -0.252 0.3351 0.6216 0.7081 6 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 -0.1580 0.7780 -0.6081 Bcc 0.0028 1.497 0.534 0.499 0.9288 -0.0919 -0.3589 Baa -0.0063 -0.851 -0.304 -0.284 0.0172 0.7975 0.6031 7 C(13) Bbb -0.0045 -0.602 -0.215 -0.201 0.3132 -0.5771 0.7542 Bcc 0.0108 1.453 0.519 0.485 0.9495 0.1759 -0.2597 Baa -0.0050 -2.692 -0.961 -0.898 -0.1891 0.9209 -0.3407 8 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 -0.2749 0.2835 0.9187 Bcc 0.0099 5.262 1.878 1.755 0.9427 0.2674 0.1996 Baa -0.0047 -2.502 -0.893 -0.835 -0.3543 0.9073 0.2266 9 H(1) Bbb -0.0043 -2.314 -0.826 -0.772 0.3920 -0.0759 0.9168 Bcc 0.0090 4.816 1.718 1.606 0.8490 0.4137 -0.3288 Baa -0.0114 -1.531 -0.546 -0.511 0.0937 -0.5931 0.7997 10 C(13) Bbb -0.0065 -0.869 -0.310 -0.290 0.4773 0.7317 0.4867 Bcc 0.0179 2.400 0.857 0.801 0.8737 -0.3361 -0.3517 Baa -0.0108 -5.771 -2.059 -1.925 -0.0332 -0.0352 0.9988 11 H(1) Bbb -0.0081 -4.310 -1.538 -1.438 0.5530 0.8318 0.0477 Bcc 0.0189 10.081 3.597 3.363 0.8325 -0.5539 0.0081 Baa -0.0161 -2.162 -0.771 -0.721 -0.1625 0.8237 -0.5433 12 C(13) Bbb -0.0071 -0.957 -0.342 -0.319 0.9862 0.1185 -0.1153 Bcc 0.0232 3.119 1.113 1.040 0.0305 0.5546 0.8316 Baa -0.0050 -2.687 -0.959 -0.896 0.7584 0.5620 0.3301 13 H(1) Bbb -0.0043 -2.305 -0.823 -0.769 -0.5100 0.8271 -0.2364 Bcc 0.0094 4.992 1.781 1.665 -0.4058 0.0110 0.9139 Baa -0.0037 -1.973 -0.704 -0.658 0.1524 0.8252 -0.5439 14 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.7257 0.2802 0.6284 Bcc 0.0064 3.435 1.226 1.146 0.6709 -0.4905 -0.5562 Baa -0.0091 -4.865 -1.736 -1.623 -0.4376 0.6427 -0.6288 15 H(1) Bbb -0.0057 -3.039 -1.084 -1.014 0.8325 0.5539 -0.0132 Bcc 0.0148 7.904 2.820 2.637 -0.3398 0.5292 0.7775 Baa -0.0015 0.105 0.038 0.035 0.0805 0.6605 0.7465 16 O(17) Bbb -0.0010 0.070 0.025 0.023 0.2191 0.7189 -0.6597 Bcc 0.0024 -0.175 -0.062 -0.058 0.9724 -0.2167 0.0868 Baa -0.0016 0.114 0.041 0.038 0.3053 0.4417 0.8436 17 O(17) Bbb -0.0014 0.099 0.035 0.033 0.3571 0.7681 -0.5314 Bcc 0.0029 -0.213 -0.076 -0.071 0.8827 -0.4635 -0.0768 Baa -0.0008 -0.451 -0.161 -0.150 0.3096 0.3738 0.8743 18 H(1) Bbb -0.0008 -0.445 -0.159 -0.149 0.4030 0.7813 -0.4767 Bcc 0.0017 0.896 0.320 0.299 0.8612 -0.4999 -0.0913 Baa -0.8638 62.503 22.302 20.849 0.5839 0.8074 -0.0846 19 O(17) Bbb -0.7764 56.183 20.048 18.741 0.7580 -0.5795 -0.2994 Bcc 1.6402 -118.686 -42.350 -39.589 0.2907 -0.1107 0.9504 Baa -1.5275 110.527 39.439 36.868 0.8477 0.4906 -0.2020 20 O(17) Bbb -1.4828 107.292 38.284 35.789 -0.4468 0.8654 0.2269 Bcc 3.0102 -217.818 -77.723 -72.656 0.2861 -0.1020 0.9528 --------------------------------------------------------------------------------- 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 --- -3.5608 -0.0003 0.0011 0.0011 5.6214 13.7669 Low frequencies --- 63.0393 85.0097 111.3841 Diagonal vibrational polarizability: 24.3872976 15.3117749 56.8954189 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 -- 63.0275 84.8614 111.3311 Red. masses -- 4.5185 4.2974 5.1837 Frc consts -- 0.0106 0.0182 0.0379 IR Inten -- 1.9289 1.5322 1.8277 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.01 0.14 -0.04 0.11 0.20 -0.13 0.13 0.20 2 6 0.06 -0.03 0.15 -0.02 0.04 0.10 -0.07 0.08 0.11 3 1 -0.04 -0.05 0.16 -0.01 -0.07 0.14 -0.09 -0.04 0.15 4 1 0.07 -0.07 0.26 -0.01 0.09 0.05 -0.04 0.17 0.05 5 6 0.02 0.02 0.01 0.00 0.03 0.01 0.00 0.02 0.00 6 1 0.16 -0.02 0.03 0.03 0.09 -0.01 -0.02 0.15 -0.06 7 6 -0.01 0.11 -0.23 -0.01 0.01 -0.01 -0.02 -0.09 0.12 8 1 -0.09 0.32 -0.30 0.00 0.12 -0.05 -0.01 -0.24 0.17 9 1 0.04 -0.03 -0.42 -0.05 -0.06 -0.09 -0.03 0.00 0.25 10 6 0.03 0.05 -0.09 0.00 -0.02 0.12 -0.04 -0.05 -0.02 11 1 0.12 0.11 -0.03 0.01 0.09 0.26 -0.22 0.00 0.04 12 6 -0.03 -0.07 -0.03 0.00 -0.25 0.21 0.12 -0.12 -0.03 13 1 -0.22 -0.12 -0.07 -0.04 -0.35 0.09 0.30 -0.16 -0.09 14 1 0.04 0.03 -0.07 0.01 -0.26 0.30 0.10 -0.21 0.12 15 1 0.04 -0.21 0.09 0.01 -0.27 0.31 0.07 -0.02 -0.13 16 8 -0.19 0.02 0.12 -0.02 -0.02 -0.03 0.13 -0.05 -0.14 17 8 -0.02 -0.02 -0.13 0.11 -0.05 -0.22 -0.09 0.03 0.02 18 1 0.11 0.03 0.10 0.19 0.05 -0.21 -0.24 -0.03 -0.23 19 8 0.01 0.01 -0.08 0.01 0.06 0.00 -0.06 0.07 -0.29 20 8 0.13 -0.07 0.24 -0.09 0.16 -0.14 0.04 0.09 0.26 4 5 6 A A A Frequencies -- 143.0025 159.1279 212.0345 Red. masses -- 4.8885 3.5822 1.0982 Frc consts -- 0.0589 0.0534 0.0291 IR Inten -- 0.4588 3.0458 0.1607 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.12 -0.21 -0.06 0.09 0.15 0.23 -0.26 -0.45 2 6 -0.09 -0.01 -0.07 -0.06 0.10 0.16 -0.02 0.03 -0.01 3 1 -0.13 0.15 -0.13 -0.28 0.06 0.18 -0.38 0.46 -0.16 4 1 -0.07 -0.01 0.01 0.03 0.23 0.31 0.07 -0.10 0.50 5 6 -0.04 -0.07 0.06 0.07 -0.03 -0.03 0.01 0.00 0.01 6 1 -0.04 -0.17 0.11 0.21 0.02 -0.06 0.02 0.00 0.01 7 6 -0.05 -0.07 0.04 0.01 -0.13 -0.14 0.01 -0.01 0.02 8 1 -0.07 -0.14 0.07 -0.05 -0.07 -0.16 0.01 -0.04 0.03 9 1 -0.01 -0.02 0.10 0.01 -0.16 -0.19 0.01 0.01 0.05 10 6 -0.08 -0.01 -0.06 -0.02 -0.10 -0.09 0.01 -0.01 0.01 11 1 -0.15 -0.06 -0.11 0.01 -0.13 -0.13 0.00 -0.01 0.01 12 6 -0.04 0.09 -0.11 -0.21 -0.02 -0.08 0.02 -0.01 0.01 13 1 0.13 0.13 -0.08 -0.40 0.03 -0.01 0.04 -0.01 0.01 14 1 -0.11 0.00 -0.06 -0.18 0.09 -0.25 0.02 -0.02 0.02 15 1 -0.11 0.22 -0.21 -0.16 -0.11 0.02 0.01 0.00 0.00 16 8 -0.01 0.01 0.15 0.12 0.00 -0.04 -0.01 -0.01 0.00 17 8 0.35 -0.15 -0.05 0.02 0.03 0.10 -0.04 0.01 -0.04 18 1 0.55 0.05 0.06 -0.07 0.00 -0.05 -0.05 0.01 -0.07 19 8 -0.05 0.06 -0.07 0.10 -0.01 0.09 0.01 0.00 0.01 20 8 -0.05 0.12 0.11 -0.01 0.12 0.00 0.01 0.00 0.00 7 8 9 A A A Frequencies -- 219.8996 236.3700 272.2265 Red. masses -- 1.1416 1.1000 3.5805 Frc consts -- 0.0325 0.0362 0.1563 IR Inten -- 103.1952 2.5804 5.4744 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.03 -0.02 -0.01 0.03 0.05 -0.37 0.10 0.03 2 6 0.02 -0.02 0.00 -0.01 0.01 0.02 -0.11 0.07 -0.10 3 1 0.03 -0.01 -0.01 -0.03 -0.02 0.03 0.09 0.00 -0.08 4 1 0.01 -0.06 0.01 0.00 0.03 0.02 -0.12 0.21 -0.37 5 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.04 0.00 0.04 6 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.08 0.08 7 6 0.00 0.02 -0.01 0.00 0.00 -0.04 -0.01 -0.08 0.04 8 1 -0.01 0.05 -0.02 -0.01 0.03 -0.05 -0.04 -0.13 0.06 9 1 0.01 0.01 -0.04 -0.01 -0.02 -0.06 -0.10 -0.06 0.08 10 6 0.00 0.02 0.00 0.01 -0.01 -0.01 0.07 -0.14 -0.02 11 1 0.00 0.03 0.01 0.02 -0.01 -0.02 0.05 -0.18 -0.06 12 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.12 -0.04 -0.07 13 1 -0.09 0.00 0.01 0.55 -0.07 -0.12 0.01 0.04 0.02 14 1 0.01 0.05 -0.02 -0.29 -0.45 0.21 0.22 0.11 -0.14 15 1 0.02 -0.05 0.04 -0.27 0.46 -0.11 0.20 -0.17 -0.14 16 8 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.15 0.02 0.13 17 8 0.03 -0.02 0.06 -0.01 0.00 0.01 -0.10 0.04 -0.06 18 1 -0.12 0.29 -0.93 -0.02 0.05 -0.12 -0.11 0.17 -0.37 19 8 -0.02 0.01 -0.01 0.03 -0.01 0.04 0.18 -0.06 0.05 20 8 0.00 -0.02 0.00 0.02 -0.01 0.00 0.05 0.13 0.01 10 11 12 A A A Frequencies -- 307.3652 341.7529 376.8377 Red. masses -- 3.5217 3.4339 2.8559 Frc consts -- 0.1960 0.2363 0.2390 IR Inten -- 1.0928 2.6822 1.8458 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.04 -0.08 0.45 -0.05 0.01 -0.23 0.00 -0.05 2 6 0.21 -0.04 -0.05 0.13 -0.11 0.05 0.00 0.07 -0.05 3 1 0.41 0.01 -0.08 0.09 -0.14 0.06 0.07 0.13 -0.07 4 1 0.11 -0.21 -0.16 0.07 -0.37 0.20 0.04 0.25 -0.17 5 6 0.09 0.05 0.10 -0.04 0.07 -0.07 0.13 -0.08 0.07 6 1 0.05 0.00 0.12 -0.02 0.10 -0.09 0.21 -0.14 0.10 7 6 0.01 -0.07 0.10 -0.07 0.01 -0.05 0.04 -0.04 -0.12 8 1 -0.06 -0.23 0.16 -0.07 0.03 -0.06 -0.01 0.33 -0.25 9 1 -0.01 0.02 0.23 -0.16 -0.02 -0.07 0.12 -0.25 -0.43 10 6 -0.03 -0.08 -0.04 -0.04 -0.09 -0.02 -0.04 0.00 0.05 11 1 -0.09 -0.10 -0.06 0.02 -0.12 -0.06 -0.06 0.02 0.07 12 6 -0.19 -0.07 -0.03 0.16 -0.03 -0.08 0.09 0.06 0.02 13 1 -0.15 -0.08 -0.04 0.22 0.01 -0.05 0.21 0.11 0.07 14 1 -0.32 -0.19 -0.10 0.29 0.08 0.02 0.13 0.09 0.09 15 1 -0.28 0.08 0.09 0.23 -0.13 -0.31 0.09 0.07 -0.18 16 8 0.04 0.06 0.11 -0.02 0.09 -0.08 0.11 -0.08 0.09 17 8 -0.03 0.17 -0.11 0.04 0.04 0.03 -0.05 0.05 -0.08 18 1 -0.05 0.12 -0.07 0.06 0.07 0.03 -0.13 -0.04 -0.10 19 8 -0.03 -0.04 -0.07 -0.03 -0.09 0.11 -0.12 -0.01 0.03 20 8 -0.04 0.00 0.01 -0.18 0.11 0.08 -0.13 -0.01 0.04 13 14 15 A A A Frequencies -- 454.5324 496.6094 508.1286 Red. masses -- 2.9641 2.3561 4.7064 Frc consts -- 0.3608 0.3423 0.7160 IR Inten -- 1.7777 5.3104 12.1203 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.02 -0.07 0.02 -0.08 -0.11 0.02 0.19 -0.06 2 6 0.01 0.05 -0.03 0.01 0.00 -0.01 0.17 0.24 -0.04 3 1 0.13 0.16 -0.07 0.19 0.15 -0.08 0.16 0.30 -0.06 4 1 -0.01 0.07 -0.13 -0.08 -0.16 -0.09 0.21 0.38 -0.09 5 6 0.00 0.03 0.11 -0.09 0.08 0.17 0.13 0.11 -0.07 6 1 -0.05 0.07 0.10 -0.20 0.16 0.13 0.19 0.20 -0.11 7 6 -0.01 0.10 0.04 -0.11 0.11 0.01 0.10 0.07 0.02 8 1 -0.15 -0.05 0.10 -0.36 0.50 -0.12 0.18 -0.13 0.08 9 1 0.17 0.21 0.13 -0.09 -0.15 -0.36 -0.03 0.17 0.19 10 6 -0.04 0.14 -0.18 0.05 -0.07 0.03 0.10 -0.05 0.01 11 1 0.06 0.10 -0.23 0.11 -0.06 0.03 0.16 -0.05 0.01 12 6 0.01 -0.15 -0.13 -0.03 0.03 0.00 -0.04 0.02 0.02 13 1 -0.04 -0.41 -0.43 -0.03 0.12 0.11 -0.07 0.08 0.09 14 1 0.11 -0.16 0.15 -0.12 -0.01 -0.16 -0.15 -0.05 -0.15 15 1 0.10 -0.30 0.01 -0.09 0.14 0.02 -0.11 0.13 0.12 16 8 0.06 -0.08 0.00 0.09 -0.06 -0.05 -0.16 -0.06 -0.02 17 8 -0.02 -0.06 0.00 -0.01 -0.05 0.01 -0.03 -0.23 0.09 18 1 -0.05 -0.10 0.00 -0.03 -0.11 0.07 0.06 -0.10 0.04 19 8 -0.02 0.04 0.15 0.07 -0.07 -0.07 -0.05 -0.11 -0.07 20 8 -0.02 0.00 0.01 0.02 0.04 0.00 -0.15 0.05 0.05 16 17 18 A A A Frequencies -- 598.0224 835.1144 869.7005 Red. masses -- 3.3223 2.8743 2.1088 Frc consts -- 0.7000 1.1811 0.9398 IR Inten -- 3.8858 7.9324 5.2143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.08 0.08 -0.13 -0.13 -0.07 0.18 0.25 0.17 2 6 -0.14 -0.12 0.01 -0.03 -0.02 0.02 0.03 0.02 -0.07 3 1 -0.30 -0.20 0.05 0.07 0.10 -0.03 -0.34 -0.29 0.08 4 1 -0.06 0.02 0.09 -0.06 -0.04 -0.06 0.17 0.17 0.22 5 6 -0.02 -0.09 -0.02 -0.01 0.00 0.07 0.00 0.01 -0.10 6 1 -0.12 -0.19 0.02 -0.11 0.19 -0.02 -0.21 -0.24 0.01 7 6 0.11 0.16 0.03 0.15 -0.08 0.10 -0.03 0.13 0.07 8 1 0.19 0.03 0.08 0.06 0.38 -0.07 0.05 0.22 0.03 9 1 0.23 0.23 0.11 0.18 -0.39 -0.32 -0.18 0.05 0.01 10 6 0.19 0.06 -0.05 0.15 -0.06 0.02 0.00 -0.07 0.09 11 1 0.39 0.05 -0.08 -0.14 -0.06 0.05 -0.06 0.01 0.18 12 6 0.01 0.00 0.00 0.03 -0.06 -0.12 -0.02 -0.09 -0.12 13 1 -0.15 -0.05 -0.05 -0.14 -0.01 -0.05 0.00 0.10 0.09 14 1 -0.18 -0.13 -0.18 -0.15 -0.15 -0.43 -0.05 -0.03 -0.36 15 1 -0.08 0.12 0.34 -0.05 0.06 0.10 -0.07 0.00 -0.29 16 8 0.05 0.01 0.02 -0.10 0.05 -0.09 0.06 -0.03 0.09 17 8 0.01 0.09 -0.03 0.02 0.02 0.02 -0.02 -0.03 -0.02 18 1 -0.04 0.03 -0.03 0.08 0.09 0.03 -0.05 -0.06 -0.02 19 8 -0.01 -0.15 -0.05 -0.11 0.14 0.06 -0.02 0.06 0.02 20 8 -0.14 0.06 0.05 -0.02 -0.03 0.00 0.02 -0.01 -0.01 19 20 21 A A A Frequencies -- 894.4323 913.1517 959.6934 Red. masses -- 2.5184 1.5027 1.9091 Frc consts -- 1.1871 0.7382 1.0359 IR Inten -- 3.6439 1.7161 6.5592 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.06 0.02 0.35 0.29 0.11 0.30 0.11 -0.04 2 6 0.05 -0.01 0.00 0.01 0.07 -0.05 -0.11 0.04 0.00 3 1 -0.15 0.02 0.00 -0.10 -0.21 0.06 0.21 -0.06 0.02 4 1 0.19 0.30 0.05 0.00 -0.10 0.15 -0.34 -0.49 -0.05 5 6 0.05 -0.08 0.01 -0.05 0.02 -0.05 -0.05 0.09 0.00 6 1 -0.12 -0.01 -0.02 -0.19 -0.09 0.01 0.06 0.13 -0.01 7 6 0.09 0.05 0.13 0.00 -0.10 0.06 0.16 -0.02 -0.02 8 1 0.11 0.47 -0.02 -0.06 0.21 -0.05 0.33 0.02 -0.04 9 1 0.19 -0.18 -0.22 0.02 -0.28 -0.21 0.32 0.02 -0.02 10 6 -0.18 0.06 0.07 0.02 0.04 -0.05 -0.05 0.03 0.06 11 1 -0.22 -0.09 -0.08 -0.11 -0.13 -0.23 0.01 0.07 0.11 12 6 -0.08 0.01 -0.05 0.04 0.08 0.03 -0.06 -0.04 -0.04 13 1 0.04 -0.14 -0.22 -0.13 -0.19 -0.26 0.10 0.04 0.04 14 1 0.10 0.06 0.30 -0.04 -0.08 0.18 0.07 0.08 0.04 15 1 0.03 -0.17 -0.22 0.07 0.00 0.43 -0.02 -0.08 -0.34 16 8 -0.08 0.02 -0.07 0.02 0.00 0.05 0.05 0.03 0.04 17 8 0.03 0.04 0.02 -0.02 -0.03 -0.01 -0.04 -0.06 -0.01 18 1 0.05 0.07 0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 19 8 0.09 -0.11 -0.04 0.00 -0.02 -0.01 0.03 -0.03 -0.02 20 8 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1018.8025 1037.2341 1061.8757 Red. masses -- 2.9100 2.1422 2.2908 Frc consts -- 1.7796 1.3579 1.5219 IR Inten -- 5.8298 3.8608 10.9272 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.33 -0.08 -0.01 0.11 0.11 -0.09 0.00 0.06 2 6 -0.03 -0.13 0.04 0.07 0.01 -0.04 -0.05 -0.08 -0.05 3 1 -0.07 0.09 -0.05 -0.20 -0.11 0.03 -0.29 -0.20 0.01 4 1 0.01 0.08 -0.11 0.21 0.23 0.14 0.02 0.03 0.07 5 6 0.10 0.07 -0.04 -0.05 -0.07 0.09 0.07 0.14 0.00 6 1 0.29 0.13 -0.07 -0.31 -0.16 0.13 -0.11 0.19 -0.01 7 6 -0.02 0.04 0.03 0.03 -0.04 -0.01 0.08 0.04 0.01 8 1 0.12 0.13 -0.01 -0.31 -0.12 0.04 -0.23 0.05 0.02 9 1 -0.39 -0.05 0.01 0.40 0.01 -0.04 -0.06 -0.01 -0.02 10 6 -0.01 -0.04 0.03 0.02 0.01 -0.08 0.09 -0.13 -0.10 11 1 -0.19 -0.19 -0.12 0.18 0.15 0.06 0.01 -0.21 -0.18 12 6 0.01 0.05 -0.03 -0.03 -0.03 0.07 -0.11 0.05 0.08 13 1 -0.09 -0.16 -0.25 0.15 0.17 0.29 0.24 -0.03 -0.02 14 1 -0.03 -0.07 0.13 0.08 0.12 0.01 0.20 0.20 0.52 15 1 0.04 -0.04 0.21 -0.03 0.00 -0.26 0.07 -0.23 -0.29 16 8 0.11 0.19 0.05 0.03 0.17 -0.04 -0.02 -0.07 0.01 17 8 -0.10 -0.17 -0.04 -0.07 -0.10 -0.02 0.02 0.03 0.01 18 1 0.06 0.04 -0.05 0.09 0.10 -0.03 -0.03 -0.03 0.02 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1129.4598 1173.8890 1177.3828 Red. masses -- 2.1169 1.9643 2.4020 Frc consts -- 1.5911 1.5948 1.9618 IR Inten -- 17.6744 16.0054 14.6988 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.03 -0.03 0.03 -0.02 -0.04 -0.23 0.00 0.13 2 6 0.04 0.08 0.05 -0.02 0.00 0.00 0.05 -0.08 -0.06 3 1 0.24 0.18 0.00 0.02 -0.04 0.00 -0.37 -0.10 -0.02 4 1 0.00 0.00 -0.04 -0.06 -0.09 -0.03 0.23 0.27 0.10 5 6 -0.11 -0.14 0.02 0.09 -0.01 -0.07 -0.06 0.16 0.10 6 1 -0.07 -0.31 0.10 0.22 0.16 -0.15 -0.29 0.15 0.11 7 6 -0.02 0.04 -0.04 -0.11 -0.10 0.10 0.03 -0.11 -0.13 8 1 0.26 -0.09 0.00 -0.42 0.09 0.04 0.06 -0.30 -0.06 9 1 -0.15 0.07 0.06 -0.12 -0.24 -0.10 -0.02 0.02 0.08 10 6 0.13 -0.08 0.10 0.11 0.14 0.04 0.00 0.06 0.16 11 1 0.23 -0.15 0.00 0.49 0.33 0.22 0.17 0.17 0.27 12 6 -0.09 0.07 -0.06 -0.07 -0.02 -0.04 0.01 0.04 -0.09 13 1 0.10 -0.22 -0.40 0.12 -0.03 -0.08 -0.11 -0.17 -0.33 14 1 0.09 0.06 0.39 0.08 0.11 0.06 -0.06 -0.09 0.00 15 1 0.11 -0.27 -0.16 -0.01 -0.09 -0.29 0.04 -0.03 0.08 16 8 0.01 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.03 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.02 19 8 -0.04 0.03 -0.01 0.01 -0.02 -0.01 0.03 -0.01 -0.02 20 8 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.01 28 29 30 A A A Frequencies -- 1186.6551 1273.8320 1287.6747 Red. masses -- 2.2763 3.9000 1.7356 Frc consts -- 1.8886 3.7285 1.6956 IR Inten -- 26.3811 8.2314 5.7831 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.27 0.09 0.00 0.01 0.00 0.06 -0.04 -0.06 2 6 -0.09 0.03 -0.11 0.00 0.02 0.01 -0.02 0.01 0.02 3 1 -0.13 -0.42 0.07 0.04 0.00 0.01 0.07 0.03 0.00 4 1 -0.12 -0.28 0.22 -0.02 -0.06 0.03 -0.05 -0.01 -0.08 5 6 0.18 -0.05 0.17 0.00 -0.01 0.04 0.03 -0.04 -0.07 6 1 0.41 -0.13 0.20 -0.03 -0.30 0.16 -0.11 0.20 -0.18 7 6 -0.03 0.05 -0.03 0.04 0.00 0.00 -0.01 0.05 0.00 8 1 -0.15 -0.09 0.03 0.13 0.06 -0.03 -0.51 -0.10 0.07 9 1 -0.10 0.13 0.11 -0.72 -0.12 0.06 0.62 0.17 -0.02 10 6 -0.01 -0.03 0.06 0.04 0.07 -0.05 -0.06 -0.11 0.06 11 1 -0.07 -0.05 0.05 -0.19 -0.03 -0.15 0.16 -0.04 0.13 12 6 0.02 0.03 -0.04 -0.02 -0.04 0.03 0.03 0.06 -0.03 13 1 -0.07 -0.09 -0.15 0.07 0.07 0.14 -0.11 -0.08 -0.16 14 1 -0.04 -0.06 0.00 0.07 0.10 -0.02 -0.09 -0.13 0.07 15 1 0.02 0.00 0.12 -0.05 0.03 -0.11 0.07 -0.03 0.16 16 8 -0.05 0.03 -0.10 0.00 0.00 -0.03 0.00 0.01 0.03 17 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.11 0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.26 0.15 -0.05 0.08 0.08 -0.02 20 8 0.01 0.00 0.00 -0.24 -0.17 0.05 -0.07 -0.06 0.01 31 32 33 A A A Frequencies -- 1317.6686 1360.7850 1374.3225 Red. masses -- 1.2738 1.2690 1.2528 Frc consts -- 1.3031 1.3845 1.3941 IR Inten -- 1.9214 2.7950 4.2498 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.10 0.10 -0.09 -0.11 -0.07 -0.05 -0.03 0.01 2 6 0.02 -0.03 -0.06 0.00 0.01 0.03 0.01 -0.01 0.01 3 1 -0.11 -0.05 -0.03 -0.02 0.00 0.03 -0.04 0.04 -0.01 4 1 0.12 0.12 0.10 -0.09 -0.11 -0.08 -0.01 0.00 -0.05 5 6 -0.07 0.00 0.04 0.07 0.08 -0.02 -0.02 0.07 -0.02 6 1 0.53 0.29 -0.09 -0.18 -0.54 0.24 0.26 -0.46 0.20 7 6 -0.09 -0.01 0.04 -0.01 -0.03 0.02 -0.02 0.00 0.04 8 1 0.48 0.10 -0.03 0.07 0.08 -0.02 0.13 0.09 0.00 9 1 0.29 -0.01 -0.07 0.08 -0.02 0.00 0.17 -0.02 -0.04 10 6 -0.01 -0.02 -0.01 -0.07 0.00 0.02 0.00 -0.07 -0.07 11 1 0.36 -0.14 -0.19 0.61 -0.21 -0.29 -0.12 0.43 0.51 12 6 0.00 -0.02 0.00 0.02 -0.01 0.02 -0.01 0.03 -0.04 13 1 0.02 0.04 0.07 -0.07 0.00 0.03 0.04 0.08 0.02 14 1 0.04 0.03 0.04 -0.05 -0.06 -0.07 0.06 0.00 0.23 15 1 -0.04 0.04 0.03 0.00 0.02 -0.06 0.02 -0.03 0.24 16 8 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.04 -0.05 0.00 -0.03 -0.04 -0.01 -0.06 -0.08 -0.02 19 8 0.02 0.05 -0.01 -0.02 0.03 -0.01 0.02 -0.01 0.01 20 8 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1393.6790 1405.4219 1417.9971 Red. masses -- 1.1699 1.2793 1.3469 Frc consts -- 1.3388 1.4888 1.5956 IR Inten -- 10.4441 56.5469 12.9221 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 0.03 -0.11 -0.03 -0.04 -0.21 -0.14 -0.13 2 6 0.02 -0.01 0.00 0.01 0.04 -0.01 0.04 0.05 0.01 3 1 -0.08 0.03 -0.01 -0.01 -0.12 0.05 -0.16 -0.19 0.10 4 1 0.00 -0.01 -0.03 -0.03 -0.14 0.09 -0.09 -0.21 -0.05 5 6 -0.05 0.02 -0.01 0.01 -0.06 0.03 0.02 0.00 -0.01 6 1 0.36 -0.21 0.09 -0.19 0.27 -0.10 -0.13 0.02 -0.02 7 6 0.02 0.00 0.00 0.06 0.01 0.00 -0.04 -0.01 -0.02 8 1 -0.32 -0.04 0.03 0.06 0.05 -0.01 -0.02 -0.01 -0.02 9 1 0.15 0.04 0.02 -0.35 -0.05 0.04 0.16 0.08 0.04 10 6 0.04 0.04 0.05 -0.07 -0.04 -0.04 0.05 0.04 0.06 11 1 -0.26 -0.19 -0.18 0.34 0.17 0.15 -0.16 -0.19 -0.18 12 6 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.03 -0.06 -0.11 13 1 0.03 -0.08 -0.06 -0.08 0.08 0.07 0.13 0.30 0.31 14 1 -0.02 0.04 -0.14 0.02 -0.05 0.15 0.29 0.12 0.35 15 1 -0.01 0.00 -0.12 -0.01 0.04 0.13 -0.13 0.10 0.40 16 8 -0.02 0.03 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 17 8 0.04 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 18 1 -0.41 -0.54 -0.10 -0.39 -0.52 -0.10 0.02 0.02 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.4532 1428.1383 1479.9060 Red. masses -- 1.2718 1.5494 1.0826 Frc consts -- 1.5141 1.8619 1.3970 IR Inten -- 14.2885 26.9786 1.2968 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 0.21 0.18 -0.20 -0.03 0.00 0.08 -0.10 -0.15 2 6 -0.08 -0.09 0.00 0.06 0.04 -0.01 -0.01 0.01 0.00 3 1 0.28 0.33 -0.17 -0.21 -0.06 0.04 0.07 -0.16 0.06 4 1 0.13 0.39 0.02 -0.04 -0.17 -0.04 0.05 0.14 0.00 5 6 0.00 0.01 0.00 -0.13 -0.02 -0.02 -0.01 0.00 0.00 6 1 0.04 -0.07 0.04 0.51 -0.06 -0.01 0.00 0.04 -0.01 7 6 0.05 -0.01 -0.01 0.14 0.01 0.01 0.00 -0.07 -0.02 8 1 -0.21 0.03 -0.01 -0.45 0.08 0.02 -0.05 0.57 -0.24 9 1 -0.14 0.01 0.07 -0.28 -0.01 0.10 0.02 0.35 0.51 10 6 -0.02 0.01 0.03 -0.06 -0.01 0.01 0.00 0.00 -0.01 11 1 0.14 -0.07 -0.09 0.27 0.00 -0.01 0.00 0.02 0.01 12 6 0.00 -0.03 -0.07 0.02 0.00 -0.02 -0.02 0.01 0.01 13 1 0.00 0.19 0.20 -0.11 0.03 0.03 0.23 -0.01 -0.03 14 1 0.15 0.02 0.24 0.00 -0.05 0.07 -0.07 0.01 -0.15 15 1 -0.08 0.08 0.25 -0.02 0.06 0.04 0.09 -0.16 0.09 16 8 0.00 0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.01 0.24 0.33 0.06 0.00 -0.01 0.00 19 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.0546 1498.0013 1507.7909 Red. masses -- 1.0449 1.0690 1.0532 Frc consts -- 1.3724 1.4134 1.4108 IR Inten -- 5.4126 1.5733 4.0022 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.28 0.47 0.11 -0.03 -0.07 -0.29 -0.14 -0.11 2 6 0.02 -0.02 -0.03 0.00 0.00 0.01 -0.03 0.02 -0.03 3 1 0.04 0.41 -0.18 -0.08 -0.04 0.03 0.56 -0.25 0.05 4 1 -0.06 -0.39 0.27 -0.02 0.06 -0.14 0.17 0.07 0.59 5 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 6 1 -0.09 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.08 0.02 7 6 -0.01 -0.01 0.00 0.02 0.03 0.01 0.01 0.00 0.00 8 1 -0.03 0.10 -0.04 -0.01 -0.17 0.07 -0.06 -0.04 0.02 9 1 0.04 0.07 0.09 -0.06 -0.11 -0.14 0.05 -0.02 -0.04 10 6 -0.01 0.00 0.00 -0.05 -0.02 0.00 0.00 -0.01 0.01 11 1 0.01 -0.01 -0.01 0.13 0.01 0.03 0.00 0.00 0.02 12 6 -0.02 0.01 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.01 13 1 0.22 0.01 -0.01 0.53 -0.17 -0.21 -0.04 -0.09 -0.09 14 1 -0.03 0.03 -0.12 0.18 0.41 -0.38 0.13 0.15 -0.01 15 1 0.06 -0.13 0.13 -0.06 0.04 0.39 -0.11 0.18 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.03 0.01 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 -- 1511.2182 3047.9839 3049.8713 Red. masses -- 1.0533 1.0652 1.0784 Frc consts -- 1.4174 5.8306 5.9103 IR Inten -- 11.5960 8.0472 14.1506 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.10 0.02 -0.07 0.06 0.01 -0.03 0.02 2 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 3 1 -0.15 0.14 -0.04 0.00 -0.01 -0.03 0.00 -0.04 -0.12 4 1 -0.06 -0.08 -0.13 -0.07 0.03 0.02 -0.01 0.00 0.00 5 6 0.02 -0.01 0.00 0.00 0.02 0.04 0.00 -0.03 -0.06 6 1 -0.08 0.01 -0.01 0.00 -0.19 -0.45 0.01 0.32 0.76 7 6 -0.01 -0.02 -0.01 0.01 -0.06 -0.01 0.01 -0.04 0.01 8 1 0.02 0.20 -0.08 0.03 0.17 0.50 0.01 0.05 0.17 9 1 0.04 0.13 0.18 -0.11 0.52 -0.40 -0.08 0.39 -0.30 10 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.04 0.08 0.00 -0.02 0.02 0.00 -0.03 0.03 12 6 0.02 -0.03 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 -0.30 -0.25 -0.23 0.00 -0.07 0.06 0.00 0.06 -0.05 14 1 0.32 0.32 0.07 -0.05 0.04 0.02 0.06 -0.05 -0.02 15 1 -0.30 0.53 -0.13 0.05 0.03 0.00 -0.04 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 46 47 48 A A A Frequencies -- 3058.9461 3061.9029 3100.8547 Red. masses -- 1.0396 1.0361 1.1002 Frc consts -- 5.7313 5.7230 6.2329 IR Inten -- 18.0721 17.4453 11.5950 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 -0.12 0.41 -0.34 -0.01 0.05 -0.04 2 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.01 3 1 0.00 0.00 0.01 0.02 0.22 0.60 0.00 -0.03 -0.07 4 1 -0.01 0.01 0.00 0.46 -0.20 -0.13 0.01 -0.01 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 -0.06 -0.14 0.00 0.01 0.03 0.00 0.06 0.13 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.09 8 1 0.00 0.02 0.05 0.00 0.03 0.08 0.03 0.27 0.75 9 1 0.00 0.02 -0.01 -0.02 0.09 -0.07 0.09 -0.40 0.29 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 11 1 0.00 -0.03 0.03 0.00 0.00 0.00 -0.02 0.19 -0.16 12 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.57 -0.48 0.00 0.00 0.00 0.00 -0.02 0.02 14 1 0.33 -0.28 -0.11 0.00 0.00 0.00 0.02 -0.02 -0.01 15 1 -0.40 -0.24 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3127.8862 3139.8347 3145.3556 Red. masses -- 1.0902 1.1020 1.0971 Frc consts -- 6.2844 6.4007 6.3948 IR Inten -- 3.3459 19.0698 16.0552 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 0.03 0.13 -0.45 0.35 0.01 -0.02 0.02 2 6 0.00 0.00 -0.01 0.01 0.01 -0.09 -0.01 0.01 0.00 3 1 0.00 0.02 0.05 0.04 0.26 0.68 0.00 -0.02 -0.05 4 1 -0.01 0.00 0.00 -0.27 0.12 0.06 0.09 -0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 -0.03 0.00 0.05 0.10 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 -0.06 -0.15 0.00 0.02 0.07 0.00 -0.03 -0.07 9 1 -0.02 0.12 -0.09 0.01 -0.05 0.04 -0.01 0.07 -0.05 10 6 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 -0.04 0.03 11 1 -0.05 0.59 -0.51 0.00 0.00 0.00 -0.04 0.43 -0.37 12 6 0.00 0.05 -0.01 0.00 -0.01 0.00 -0.01 -0.07 0.02 13 1 0.01 -0.26 0.22 0.00 0.04 -0.03 -0.03 0.40 -0.35 14 1 0.23 -0.18 -0.08 -0.02 0.02 0.01 -0.29 0.23 0.11 15 1 -0.30 -0.16 -0.01 0.05 0.03 0.00 0.40 0.22 0.02 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 -- 3149.1353 3156.5038 3839.0667 Red. masses -- 1.1031 1.1017 1.0685 Frc consts -- 6.4451 6.4672 9.2785 IR Inten -- 19.3351 9.8944 44.5333 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.44 0.37 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.04 -0.13 0.00 -0.01 -0.02 0.00 0.00 0.00 4 1 0.70 -0.29 -0.20 0.02 -0.01 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 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 -0.09 0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.04 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.54 -0.47 -0.20 0.00 0.00 0.00 15 1 -0.05 -0.03 0.00 0.57 0.34 0.02 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 -0.05 0.04 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 -0.58 -0.30 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 -- 690.733972021.557102298.85817 X 0.99943 0.03281 0.00825 Y -0.03305 0.99898 0.03077 Z -0.00723 -0.03103 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12539 0.04285 0.03768 Rotational constants (GHZ): 2.61279 0.89275 0.78506 Zero-point vibrational energy 435983.8 (Joules/Mol) 104.20264 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.68 122.10 160.18 205.75 228.95 (Kelvin) 305.07 316.39 340.08 391.67 442.23 491.71 542.18 653.97 714.51 731.08 860.42 1201.54 1251.30 1286.89 1313.82 1380.78 1465.83 1492.35 1527.80 1625.04 1688.96 1693.99 1707.33 1832.76 1852.67 1895.83 1957.86 1977.34 2005.19 2022.09 2040.18 2045.15 2054.77 2129.25 2148.17 2155.29 2169.37 2174.30 4385.36 4388.08 4401.14 4405.39 4461.43 4500.32 4517.52 4525.46 4530.90 4541.50 5523.55 Zero-point correction= 0.166057 (Hartree/Particle) Thermal correction to Energy= 0.177035 Thermal correction to Enthalpy= 0.177979 Thermal correction to Gibbs Free Energy= 0.128925 Sum of electronic and zero-point Energies= -497.698861 Sum of electronic and thermal Energies= -497.687883 Sum of electronic and thermal Enthalpies= -497.686939 Sum of electronic and thermal Free Energies= -497.735993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.091 38.475 103.243 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.552 Vibrational 109.314 32.514 31.699 Vibration 1 0.597 1.972 4.360 Vibration 2 0.601 1.960 3.775 Vibration 3 0.607 1.940 3.246 Vibration 4 0.616 1.910 2.763 Vibration 5 0.621 1.892 2.560 Vibration 6 0.643 1.823 2.026 Vibration 7 0.647 1.811 1.960 Vibration 8 0.655 1.785 1.830 Vibration 9 0.675 1.724 1.582 Vibration 10 0.697 1.660 1.376 Vibration 11 0.721 1.592 1.204 Vibration 12 0.747 1.519 1.052 Vibration 13 0.813 1.351 0.782 Vibration 14 0.852 1.258 0.667 Vibration 15 0.863 1.232 0.638 Vibration 16 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.499591D-59 -59.301385 -136.546485 Total V=0 0.120112D+18 17.079587 39.327203 Vib (Bot) 0.631264D-73 -73.199789 -168.548743 Vib (Bot) 1 0.327521D+01 0.515239 1.186382 Vib (Bot) 2 0.242494D+01 0.384701 0.885807 Vib (Bot) 3 0.183914D+01 0.264615 0.609298 Vib (Bot) 4 0.142074D+01 0.152515 0.351178 Vib (Bot) 5 0.127080D+01 0.104077 0.239646 Vib (Bot) 6 0.935950D+00 -0.028747 -0.066193 Vib (Bot) 7 0.899556D+00 -0.045972 -0.105854 Vib (Bot) 8 0.830914D+00 -0.080444 -0.185229 Vib (Bot) 9 0.709121D+00 -0.149280 -0.343729 Vib (Bot) 10 0.616144D+00 -0.210318 -0.484275 Vib (Bot) 11 0.542728D+00 -0.265417 -0.611146 Vib (Bot) 12 0.480855D+00 -0.317986 -0.732189 Vib (Bot) 13 0.375892D+00 -0.424937 -0.978454 Vib (Bot) 14 0.331945D+00 -0.478934 -1.102786 Vib (Bot) 15 0.321107D+00 -0.493350 -1.135981 Vib (Bot) 16 0.250197D+00 -0.601718 -1.385507 Vib (V=0) 0.151769D+04 3.181183 7.324945 Vib (V=0) 1 0.381316D+01 0.581285 1.338457 Vib (V=0) 2 0.297595D+01 0.473626 1.090564 Vib (V=0) 3 0.240589D+01 0.381277 0.877922 Vib (V=0) 4 0.200616D+01 0.302365 0.696220 Vib (V=0) 5 0.186562D+01 0.270824 0.623596 Vib (V=0) 6 0.156113D+01 0.193440 0.445411 Vib (V=0) 7 0.152918D+01 0.184457 0.424728 Vib (V=0) 8 0.146975D+01 0.167244 0.385093 Vib (V=0) 9 0.136767D+01 0.135982 0.313109 Vib (V=0) 10 0.129349D+01 0.111764 0.257347 Vib (V=0) 11 0.123794D+01 0.092699 0.213448 Vib (V=0) 12 0.119370D+01 0.076896 0.177059 Vib (V=0) 13 0.112554D+01 0.051359 0.118259 Vib (V=0) 14 0.110016D+01 0.041454 0.095452 Vib (V=0) 15 0.109423D+01 0.039109 0.090051 Vib (V=0) 16 0.105911D+01 0.024939 0.057424 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.641359D+06 5.807101 13.371344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001201 -0.000001408 0.000000780 2 6 -0.000001275 -0.000004742 -0.000002102 3 1 0.000000720 -0.000001604 -0.000001525 4 1 -0.000000955 -0.000000891 -0.000000750 5 6 -0.000002613 0.000012060 -0.000009584 6 1 -0.000000638 -0.000001195 0.000002027 7 6 0.000006606 0.000002386 0.000002005 8 1 -0.000000565 -0.000000591 -0.000002295 9 1 0.000001381 -0.000000127 -0.000000964 10 6 -0.000008662 0.000001597 0.000003949 11 1 0.000000936 0.000001046 -0.000000719 12 6 0.000000198 0.000002026 -0.000004621 13 1 -0.000000222 -0.000001780 0.000001577 14 1 -0.000001772 0.000000713 0.000003258 15 1 -0.000000507 0.000001736 0.000001476 16 8 -0.000001508 -0.000011188 0.000008432 17 8 0.000008188 -0.000000312 -0.000001952 18 1 -0.000005646 0.000002558 0.000002199 19 8 0.000013654 0.000004670 -0.000003113 20 8 -0.000008521 -0.000004954 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013654 RMS 0.000004341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011306 RMS 0.000002203 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 --- 0.00147 0.00230 0.00287 0.00462 0.00554 Eigenvalues --- 0.00797 0.01077 0.03364 0.03713 0.03940 Eigenvalues --- 0.04140 0.04444 0.04471 0.04555 0.04580 Eigenvalues --- 0.05475 0.06087 0.06902 0.06973 0.07593 Eigenvalues --- 0.11268 0.12442 0.12468 0.13394 0.13928 Eigenvalues --- 0.14323 0.14703 0.17744 0.18158 0.18902 Eigenvalues --- 0.19058 0.19890 0.23530 0.24358 0.27916 Eigenvalues --- 0.28805 0.30173 0.30746 0.31731 0.33313 Eigenvalues --- 0.33577 0.33927 0.33997 0.34208 0.34409 Eigenvalues --- 0.34512 0.34808 0.34974 0.35040 0.35107 Eigenvalues --- 0.37484 0.47988 0.52849 0.53739 Angle between quadratic step and forces= 77.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016750 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R2 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R3 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R4 2.86995 0.00001 0.00000 0.00002 0.00002 2.86998 R5 2.06622 0.00000 0.00000 0.00001 0.00001 2.06623 R6 2.88303 0.00000 0.00000 0.00002 0.00002 2.88304 R7 2.69452 -0.00001 0.00000 -0.00006 -0.00006 2.69446 R8 2.06293 0.00000 0.00000 0.00001 0.00001 2.06294 R9 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 R10 2.87146 0.00000 0.00000 -0.00001 -0.00001 2.87145 R11 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R12 2.85820 0.00000 0.00000 0.00000 0.00000 2.85820 R13 2.76868 0.00001 0.00000 0.00004 0.00004 2.76872 R14 2.06165 0.00000 0.00000 0.00001 0.00001 2.06166 R15 2.05654 0.00000 0.00000 0.00001 0.00001 2.05654 R16 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R17 2.69544 0.00000 0.00000 0.00002 0.00002 2.69546 R18 1.81776 0.00001 0.00000 0.00001 0.00001 1.81777 R19 2.45468 -0.00001 0.00000 -0.00003 -0.00003 2.45466 A1 1.89096 0.00000 0.00000 0.00001 0.00001 1.89097 A2 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A3 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A4 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A5 1.92840 0.00000 0.00000 0.00002 0.00002 1.92841 A6 1.93165 0.00000 0.00000 -0.00001 -0.00001 1.93165 A7 1.91495 0.00000 0.00000 -0.00003 -0.00003 1.91492 A8 1.93870 0.00000 0.00000 -0.00002 -0.00002 1.93868 A9 1.82421 0.00000 0.00000 -0.00001 -0.00001 1.82420 A10 1.93188 0.00000 0.00000 -0.00001 -0.00001 1.93187 A11 1.88695 0.00000 0.00000 0.00003 0.00003 1.88698 A12 1.96355 0.00000 0.00000 0.00004 0.00004 1.96358 A13 1.88731 0.00000 0.00000 -0.00001 -0.00001 1.88729 A14 1.88143 0.00000 0.00000 -0.00001 -0.00001 1.88142 A15 2.03123 0.00000 0.00000 0.00004 0.00004 2.03127 A16 1.87113 0.00000 0.00000 -0.00001 -0.00001 1.87112 A17 1.90126 0.00000 0.00000 0.00002 0.00002 1.90127 A18 1.88548 0.00000 0.00000 -0.00003 -0.00003 1.88546 A19 1.94623 0.00000 0.00000 0.00003 0.00003 1.94626 A20 2.00750 0.00000 0.00000 0.00001 0.00001 2.00751 A21 1.81084 0.00000 0.00000 -0.00002 -0.00002 1.81082 A22 1.93528 0.00000 0.00000 0.00001 0.00001 1.93529 A23 1.84876 0.00000 0.00000 -0.00002 -0.00002 1.84874 A24 1.90383 0.00000 0.00000 -0.00002 -0.00002 1.90381 A25 1.93518 0.00000 0.00000 -0.00001 -0.00001 1.93517 A26 1.91540 0.00000 0.00000 0.00003 0.00003 1.91543 A27 1.91731 0.00000 0.00000 0.00001 0.00001 1.91732 A28 1.90328 0.00000 0.00000 -0.00002 -0.00002 1.90327 A29 1.90250 0.00000 0.00000 -0.00001 -0.00001 1.90249 A30 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A31 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A32 1.76276 0.00000 0.00000 -0.00001 -0.00001 1.76275 A33 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 D1 -1.10746 0.00000 0.00000 0.00029 0.00029 -1.10717 D2 1.03421 0.00000 0.00000 0.00025 0.00025 1.03446 D3 -3.12718 0.00000 0.00000 0.00028 0.00028 -3.12691 D4 3.08982 0.00000 0.00000 0.00028 0.00028 3.09010 D5 -1.05170 0.00000 0.00000 0.00024 0.00024 -1.05146 D6 1.07010 0.00000 0.00000 0.00026 0.00026 1.07036 D7 0.98897 0.00000 0.00000 0.00027 0.00027 0.98923 D8 3.13063 0.00000 0.00000 0.00023 0.00023 3.13086 D9 -1.03076 0.00000 0.00000 0.00025 0.00025 -1.03051 D10 1.04691 0.00000 0.00000 0.00015 0.00015 1.04707 D11 -0.97069 0.00000 0.00000 0.00018 0.00018 -0.97051 D12 -3.09079 0.00000 0.00000 0.00019 0.00019 -3.09059 D13 -3.10441 0.00000 0.00000 0.00010 0.00010 -3.10432 D14 1.16117 0.00000 0.00000 0.00012 0.00012 1.16129 D15 -0.95893 0.00000 0.00000 0.00014 0.00014 -0.95879 D16 -0.99123 0.00000 0.00000 0.00016 0.00016 -0.99107 D17 -3.00884 0.00000 0.00000 0.00018 0.00018 -3.00866 D18 1.15425 0.00000 0.00000 0.00020 0.00020 1.15445 D19 2.84285 0.00000 0.00000 0.00039 0.00039 2.84324 D20 0.80369 0.00000 0.00000 0.00041 0.00041 0.80411 D21 -1.33501 0.00000 0.00000 0.00038 0.00038 -1.33463 D22 -1.13825 0.00000 0.00000 -0.00023 -0.00023 -1.13848 D23 1.08457 0.00000 0.00000 -0.00017 -0.00017 1.08440 D24 -3.12069 0.00000 0.00000 -0.00021 -0.00021 -3.12090 D25 0.99995 0.00000 0.00000 -0.00020 -0.00020 0.99975 D26 -3.06041 0.00000 0.00000 -0.00015 -0.00015 -3.06056 D27 -0.98248 0.00000 0.00000 -0.00018 -0.00018 -0.98267 D28 3.02698 0.00000 0.00000 -0.00022 -0.00022 3.02676 D29 -1.03338 0.00000 0.00000 -0.00017 -0.00017 -1.03354 D30 1.04455 0.00000 0.00000 -0.00020 -0.00020 1.04435 D31 0.88891 0.00000 0.00000 0.00005 0.00005 0.88896 D32 -1.21481 0.00000 0.00000 0.00006 0.00006 -1.21475 D33 2.99290 0.00000 0.00000 0.00004 0.00004 2.99294 D34 3.11727 0.00000 0.00000 0.00011 0.00011 3.11738 D35 1.01355 0.00000 0.00000 0.00012 0.00012 1.01367 D36 -1.06193 0.00000 0.00000 0.00010 0.00010 -1.06183 D37 -1.13646 0.00000 0.00000 0.00008 0.00008 -1.13638 D38 3.04300 0.00000 0.00000 0.00009 0.00009 3.04310 D39 0.96752 0.00000 0.00000 0.00007 0.00007 0.96760 D40 2.89838 0.00000 0.00000 -0.00005 -0.00005 2.89833 D41 0.84687 0.00000 0.00000 -0.00007 -0.00007 0.84680 D42 -1.23711 0.00000 0.00000 -0.00006 -0.00006 -1.23717 D43 -2.00201 0.00000 0.00000 -0.00004 -0.00004 -2.00205 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.004868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4259 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0874 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5125 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4651 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4264 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.344 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7342 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9057 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6335 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.489 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6756 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7184 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.0796 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5196 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.6886 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1143 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.5029 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1347 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.798 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.3807 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2077 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9339 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.0302 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.511 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0212 -DE/DX = 0.0 ! ! A21 A(7,10,19) 103.7534 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8833 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9259 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.0817 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.8779 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7445 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8537 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.0501 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.005 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.2594 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.853 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.9985 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1657 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.4526 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.2559 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.1743 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.0338 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.2578 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.3121 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.6636 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.372 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.0581 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.9838 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.6165 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.089 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.8698 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.5299 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -54.9426 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -56.7933 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -172.3937 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 66.1339 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 162.8833 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.0483 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.4902 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -65.2171 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 62.1414 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -178.8023 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 57.2931 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -175.3484 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -56.2921 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 173.4334 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -59.2081 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 59.8482 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.931 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -69.6034 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 171.4805 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 178.6065 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 58.0722 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.8439 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.1144 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 174.3512 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 55.4351 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 166.065 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.522 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -70.8813 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -114.7066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE360\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-2.3638767856,-2.2281974114,0.7792725966\C,-2.5872 310408,-1.3900568361,0.1209396535\H,-2.6397947276,-1.7620938863,-0.902 3447031\H,-3.5585405424,-0.9813650108,0.3926550895\C,-1.5057515796,-0. 3312499304,0.2467286013\H,-1.4992557456,0.0704526683,1.2636394363\C,-0 .1372120872,-0.8987838023,-0.1173530484\H,-0.1795481289,-1.2522270286, -1.1493411511\H,0.0420124604,-1.7715881859,0.5163925405\C,1.0459483728 ,0.0426933535,0.0332203625\H,0.9817650118,0.8777803677,-0.6602477191\C ,1.3002478906,0.5302496837,1.4422136183\H,1.3401924038,-0.306000273,2. 1417343217\H,0.5056317246,1.2092529283,1.7453259665\H,2.2439318321,1.0 70585693,1.4816226551\O,-1.9184299623,0.7081219855,-0.6378794295\O,-1. 2084547015,1.9010931433,-0.3103484353\H,-1.9269445403,2.4655364521,-0. 0095870187\O,2.1886631958,-0.7604118399,-0.409276297\O,3.2443509501,-0 .0344480709,-0.62329604\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.86 4918\S2=0.754613\S2-1=0.\S2A=0.750014\RMSD=1.376e-09\RMSF=4.341e-06\Ze roPoint=0.1660575\Thermal=0.177035\Dipole=-1.4824412,0.0853477,0.93684 82\DipoleDeriv=0.0552848,0.0297773,-0.0464646,0.0082255,-0.0489794,0.0 708811,-0.0258136,0.0865583,0.0089738,-0.0250479,-0.0391159,-0.0032988 ,-0.0130356,-0.0303329,0.0252836,-0.0025604,0.054808,0.0859045,0.05328 5,-0.0068633,0.0326871,-0.0239031,0.0528019,-0.0321673,-0.0234454,-0.0 80711,-0.0841665,-0.1231181,0.0161746,0.0367651,0.0631636,0.0358261,-0 .0312028,0.0408306,-0.0270875,0.0644906,0.5118661,-0.1624409,0.0221522 ,-0.1966254,0.5681033,-0.1272783,0.0351713,-0.2167933,0.3573436,0.0197 153,0.0358061,-0.005955,0.0117312,-0.0446547,-0.0928331,0.0030888,-0.0 090247,-0.1187486,-0.1541742,0.0518191,0.0261575,-0.008863,0.0115281,- 0.0390612,0.0581755,-0.0297243,0.0659342,0.0255202,-0.0263433,-0.03765 46,-0.0296765,0.0394187,-0.0476304,-0.0137195,-0.0750911,-0.0818264,0. 0417725,0.0348691,-0.0203749,-0.0004719,-0.052349,0.0685747,-0.0165229 ,0.1027088,-0.0027515,0.6679593,-0.0302008,-0.076975,-0.057239,0.25313 87,0.1096423,-0.0258693,0.0750202,0.3910869,-0.0001961,-0.0427096,0.02 98114,0.018325,-0.0025158,0.0141551,-0.0106044,0.0514881,-0.0422953,-0 .0971756,-0.0385178,-0.0270268,-0.0054893,0.0450144,-0.0961226,-0.0287 301,-0.1010083,-0.0417741,0.0785637,-0.0096774,0.0003974,0.0037192,-0. 0607043,0.1161315,-0.0079635,0.0469649,-0.0227734,-0.0033883,0.0887811 ,0.0555534,0.1013127,0.0235039,-0.0302627,0.0720928,-0.0093456,0.03816 75,-0.0389856,-0.0828161,-0.0502845,-0.0629256,0.0412122,-0.0106989,-0 .0036059,0.0039344,0.0537158,-0.3644281,0.1629674,-0.0207507,0.2091923 ,-0.2729438,0.0695144,-0.0594084,0.205297,-0.2964391,-0.1783878,-0.039 631,-0.0463789,-0.0241552,-0.4971949,0.1266403,-0.0932245,0.0175119,-0 .289345,0.1618048,-0.0148955,0.043071,-0.0194964,0.2818132,-0.0278395, 0.0413099,-0.0430216,0.2926865,-0.5108133,-0.1225934,0.1047141,-0.1071 506,-0.2737024,-0.0282499,0.0391701,-0.0113764,-0.1947183,-0.1200567,0 .1956104,-0.0161455,0.1333623,-0.0689834,-0.0374763,0.0216289,-0.04110 77,-0.1834652\Polar=96.4032562,5.4784752,82.7627479,-2.2531498,0.98799 55,72.0016898\PG=C01 [X(C5H11O4)]\NImag=0\\0.06258525,-0.04568004,0.22 342750,0.03863678,-0.13874997,0.15522940,-0.05934404,0.04195663,-0.034 10910,0.54024224,0.04465048,-0.20581348,0.12760474,-0.05548884,0.53898 832,-0.03559014,0.12645473,-0.14649311,-0.00836652,-0.00940802,0.57850 626,-0.00136547,-0.00274679,-0.00620153,-0.04947102,-0.00324555,-0.008 51071,0.05128913,0.00065890,0.01008251,0.02420748,-0.00334919,-0.07670 888,-0.08373426,0.00722250,0.08168719,-0.00007610,-0.00726511,-0.01657 194,-0.01017870,-0.08500514,-0.28497747,0.01182520,0.09404788,0.307497 35,-0.00427958,0.00125638,0.00126883,-0.26162326,0.09145376,0.06119821 ,0.00270102,-0.00135244,-0.00073140,0.28500042,0.02112159,-0.00857907, -0.00801021,0.09502577,-0.08847476,-0.02777138,0.00878975,-0.00460006, -0.00123573,-0.09908355,0.09312833,-0.01867900,0.00652033,0.00544962,0 .06155443,-0.02755364,-0.06578039,0.02779088,-0.01138142,-0.00602844,- 0.06621497,0.03012564,0.06568407,0.00554817,0.00840881,0.00044727,-0.1 4318465,-0.05551115,-0.01371311,-0.00186258,-0.00148926,-0.00033034,-0 .02140765,-0.02287350,-0.00384696,0.49475438,-0.01619223,-0.01615007,- 0.00388991,-0.06102488,-0.12742148,-0.01695914,-0.00794632,-0.00999940 ,-0.00123992,0.01069428,0.00876528,0.00213910,0.02151064,0.48696847,0. 01637181,0.01514246,0.00068913,-0.01127902,-0.01153344,-0.08489204,-0. 02523391,-0.02439997,-0.00307860,0.00602360,0.00721361,-0.00070582,0.0 1453533,0.07854942,0.58453435,0.00079868,0.00048357,0.00050476,-0.0014 3483,-0.01001569,-0.02194019,-0.00279462,-0.00336582,-0.00039103,0.000 66135,0.00073052,-0.00030221,-0.05128063,0.00406299,0.00233686,0.05956 239,0.00060065,0.00028085,0.00021612,-0.00093987,-0.00866847,-0.021715 22,-0.00345386,-0.00263024,-0.00002301,0.00011662,0.00106429,0.0005905 7,-0.00035631,-0.08703599,-0.09752691,-0.00211279,0.09839170,-0.000296 54,-0.00065056,0.00022518,0.00006988,-0.00084188,0.00098111,0.00029778 ,0.00051110,0.00118486,-0.00051869,0.00004267,0.00015423,0.00378152,-0 .08992212,-0.26138086,0.00279498,0.09350574,0.29213033,0.00017358,0.00 111791,-0.00026236,-0.03145803,0.00518689,0.00926353,0.00143876,0.0016 4218,0.00026453,-0.00271120,-0.00255459,-0.00049328,-0.16052827,0.0252 5447,0.02874724,-0.00102693,-0.00002665,0.00104573,0.48788548,-0.00005 336,0.00012430,0.00016832,-0.02159328,0.01124789,0.00588316,-0.0000011 2,0.00033800,0.00044314,-0.00480877,-0.00376008,-0.00029162,0.02803200 ,-0.09146880,-0.01789120,0.01160732,-0.00246927,-0.00474846,-0.0029602 3,0.53486726,0.00039237,0.00036063,-0.00020722,-0.00223942,0.00036662, 0.00132928,-0.00154068,-0.00002366,0.00053781,-0.00117068,-0.00014875, 0.00017996,0.03637511,-0.01990355,-0.09176801,0.02860860,-0.01181139,- 0.00663696,0.01195848,-0.01627455,0.60490868,-0.00002308,-0.00002070,- 0.00003674,0.00145734,0.00076057,0.00097241,-0.00058670,-0.00039314,-0 .00056128,0.00022698,-0.00002830,-0.00039016,-0.00209993,0.01025410,0. 03175669,-0.00524886,0.00225688,0.00092752,-0.04802919,-0.00389543,-0. 01018076,0.05735869,0.00000320,0.00003858,0.00015852,-0.00076973,0.000 09398,0.00078466,-0.00008030,0.00053020,0.00013567,-0.00006796,-0.0001 3544,0.00010760,0.00185534,-0.00581190,-0.01417635,0.00223675,-0.00040 690,-0.00064530,-0.00515890,-0.07459959,-0.07595004,0.00624760,0.07896 018,0.00001988,-0.00013795,-0.00000061,-0.00048431,0.00011077,0.000395 54,0.00060448,0.00040955,0.00029499,-0.00003504,0.00015075,0.00040610, 0.00000365,-0.00266381,-0.01043133,0.00139072,-0.00029135,0.00085145,- 0.01084007,-0.07784643,-0.28463836,0.00985151,0.08711162,0.30752772,-0 .00123760,-0.00039843,0.00029955,0.00049578,0.00015054,-0.00074506,-0. 00009451,-0.00002076,-0.00002590,0.00040007,-0.00009875,0.00015621,-0. 00210629,0.02051002,-0.01891978,0.00089815,-0.00030320,0.00073998,-0.0 5443242,0.03461897,-0.02456622,-0.00082088,0.00033073,-0.00011786,0.06 384142,-0.00027105,0.00077279,-0.00017722,-0.00145425,0.00011531,0.000 42881,0.00003738,0.00004686,-0.00014484,-0.00015346,0.00008092,-0.0003 9933,0.00064419,-0.01077799,0.00868536,-0.00014055,0.00006044,-0.00054 373,0.03449516,-0.20952176,0.11833380,-0.00205060,0.00910183,-0.006222 04,-0.03446545,0.23035373,0.00006641,-0.00020367,0.00047532,0.00009580 ,0.00018540,0.00009438,-0.00000928,0.00015962,-0.00001911,-0.00005659, -0.00030166,0.00003487,0.00157401,-0.00673492,0.00332003,-0.00074271,0 .00025609,0.00005919,-0.02583423,0.11874079,-0.13744784,-0.00539353,0. 02465971,-0.01613650,0.02748801,-0.13184932,0.14469522,0.00008536,-0.0 0006839,0.00017352,-0.00198941,0.00180984,0.00078290,0.00002599,0.0001 7446,0.00002964,-0.00013327,-0.00064536,-0.00009842,-0.02623300,-0.012 85381,-0.00155639,0.00145291,-0.00058994,-0.00075076,-0.13343662,-0.06 440618,-0.01279908,-0.00252300,-0.00138793,0.00018840,0.00233827,0.002 40645,0.00126698,0.42751661,-0.00008433,0.00013250,-0.00022162,0.00392 159,-0.00270324,-0.00113723,-0.00009776,-0.00007025,0.00006910,0.00141 541,0.00117142,-0.00006265,0.00622563,0.01792880,0.00375872,0.00047560 ,-0.00022678,-0.00065332,-0.04698066,-0.13951881,-0.00783226,-0.008005 43,-0.00796279,-0.00024193,-0.02428722,-0.02135934,-0.00256914,0.05605 260,0.57276191,-0.00014159,-0.00039074,0.00016630,0.00170166,-0.000906 79,-0.00067349,0.00019624,0.00014072,0.00025913,0.00059313,0.00026198, 0.00066711,0.00441495,0.00735968,-0.00024762,0.00099291,0.00018810,-0. 00065064,-0.01022459,-0.00663578,-0.08470054,-0.02617262,-0.02267028,- 0.00284450,0.01615716,0.01456719,0.00115746,0.03279393,-0.08251948,0.5 3037187,0.00008843,0.00021868,-0.00011656,-0.00015656,0.00004965,-0.00 005193,0.00002383,-0.00004559,-0.00000408,-0.00011294,0.00005594,-0.00 004379,0.00158698,-0.00102375,0.00085918,-0.00016320,0.00003958,-0.000 01841,0.00300377,-0.02127564,0.01730683,0.00093445,0.00076651,-0.00037 819,-0.00425856,-0.00367557,-0.00043679,-0.04846037,0.00146424,-0.0081 6312,0.06141571,0.00007059,0.00008520,-0.00005275,-0.00009951,0.000065 17,-0.00003261,0.00000051,-0.00002384,-0.00000771,-0.00006454,0.000030 06,-0.00004296,0.00023801,-0.00038243,0.00025795,-0.00005852,-0.000007 60,-0.00001140,-0.00036954,-0.01334755,0.01125423,0.00034692,0.0001946 2,-0.00021313,-0.00230632,-0.00110277,-0.00062580,0.00851898,-0.205058 61,0.13465991,-0.01486207,0.22904630,-0.00003209,-0.00003272,-0.000015 06,0.00011229,-0.00013593,0.00006170,-0.00000272,0.00000076,-0.0000031 5,0.00002564,0.00004623,-0.00002679,0.00002959,0.00063346,-0.00023113, -0.00002399,0.00003647,0.00004614,0.00010985,-0.00388105,0.00330887,0. 00047827,-0.00001080,0.00069521,-0.00092874,-0.00104335,0.00092317,-0. 01053579,0.13765312,-0.16626920,0.00896146,-0.14015118,0.17708318,0.00 006881,0.00004250,0.00000154,-0.00000271,0.00006341,-0.00016424,0.0000 4026,0.00004592,0.00014663,-0.00009231,0.00002920,0.00010721,0.0013680 6,-0.00059911,-0.00033985,-0.00087559,-0.00040705,-0.00019860,-0.00275 487,-0.00999942,-0.02892481,-0.00456483,-0.00376476,-0.00046989,0.0010 6969,0.00094027,0.00036450,-0.08359679,-0.01386506,-0.02826060,0.00121 548,-0.00142330,-0.00153655,0.58730670,-0.00000757,-0.00007037,0.00001 669,0.00012815,-0.00000895,-0.00044843,-0.00007342,-0.00010074,0.00003 544,0.00000314,0.00002283,0.00009303,-0.00075151,0.00007756,0.00048255 ,0.00008893,0.00003330,-0.00061770,-0.00586052,-0.00725523,-0.01953925 ,-0.00275295,-0.00164307,-0.00068233,0.00038921,0.00061944,-0.00126052 ,-0.01005325,-0.08742985,-0.02396642,0.00332405,0.01077495,0.02282447, -0.00456119,0.57411221,-0.00000886,-0.00000986,0.00001186,0.00030280,- 0.00020813,0.00001434,-0.00005218,-0.00000724,-0.00002351,0.00008187,0 .00006361,-0.00001398,-0.00058273,0.00043362,0.00005947,0.00015612,-0. 00017310,0.00008890,-0.00472058,-0.00263292,-0.00282824,0.00099115,0.0 0118098,0.00091760,0.00124375,0.00088664,0.00109946,-0.02622196,-0.026 52767,-0.18886755,-0.00518327,-0.00850983,-0.02096820,-0.01674091,-0.0 3002770,0.49508609,-0.00002868,-0.00006003,-0.00000779,-0.00000282,-0. 00000475,0.00007477,0.00002358,0.00001919,0.00001934,0.00001357,-0.000 00201,-0.00000353,-0.00010442,0.00014579,-0.00041066,-0.00006365,0.000 18444,0.00017524,0.00016093,0.00096373,-0.00045615,0.00005636,-0.00009 335,0.00018694,0.00004426,-0.00030818,-0.00015401,-0.00174666,0.005315 51,-0.00295628,0.00067393,-0.00064495,-0.00114790,-0.04882471,0.006081 31,-0.00590245,0.04636535,0.00000905,0.00003652,0.00001049,0.00001842, -0.00001997,-0.00001325,-0.00000868,-0.00000695,-0.00001285,0.00001862 ,-0.00000097,0.00000644,0.00002831,0.00000316,0.00032998,0.00006710,-0 .00014460,-0.00002621,0.00000100,0.00134709,-0.00041810,0.00015460,0.0 0011250,0.00001606,0.00035675,0.00003479,0.00023349,-0.00043906,0.0086 9358,-0.00815953,-0.00031818,-0.00011178,-0.00250220,0.00676436,-0.207 13917,0.12988624,-0.00689217,0.22135928,-0.00002191,-0.00003227,0.0000 0545,-0.00006038,0.00005640,0.00001687,0.00001107,0.00000660,0.0000020 5,-0.00001026,-0.00001928,-0.00000093,-0.00021638,0.00002564,-0.000091 30,-0.00013058,0.00006801,-0.00006198,0.00105713,0.00129285,0.00133652 ,0.00033870,-0.00023310,0.00041172,-0.00058837,-0.00111956,0.00019964, -0.00195949,0.02677321,-0.02333640,-0.00085060,-0.00330877,-0.00488138 ,-0.00533045,0.12787621,-0.15276448,0.00814126,-0.14135568,0.16929873, -0.00000130,-0.00000797,0.00000215,0.00002578,0.00001100,-0.00004317,- 0.00001359,-0.00000449,-0.00000727,0.00002076,0.00000629,-0.00000482,- 0.00101771,-0.00046738,-0.00061699,-0.00099616,-0.00088652,-0.00055116 ,-0.00010179,0.00011053,0.00081057,0.00009967,0.00019363,0.00001962,-0 .00004504,-0.00002079,-0.00005773,0.00333929,-0.00427176,-0.00164618,0 .00034810,0.00028873,0.00045238,-0.19198748,0.12544010,0.05601977,0.00 013250,-0.00153316,-0.00076408,0.20944329,0.00000032,-0.00001235,-0.00 002922,-0.00013093,0.00001513,0.00041919,0.00013131,0.00011944,0.00005 881,-0.00001713,-0.00000871,-0.00001727,0.00016163,-0.00024081,-0.0014 5817,-0.00107092,-0.00001809,0.00035416,0.00000559,-0.00011810,0.00022 513,-0.00008818,0.00014552,0.00001404,0.00003730,0.00011577,-0.0001193 1,0.00787108,-0.00786922,-0.00143673,-0.00011475,0.00042218,-0.0000449 7,0.12504164,-0.15301110,-0.04738428,0.01730156,-0.01415452,-0.0082186 7,-0.13716971,0.16344682,0.00002265,0.00005838,-0.00001444,-0.00013170 ,0.00012355,0.00013147,0.00007306,0.00003278,0.00000549,-0.00001950,-0 .00002795,0.00000763,-0.00015652,-0.00075057,0.00002086,-0.00049989,-0 .00016790,0.00017325,-0.00010640,0.00020441,0.00078122,0.00007629,0.00 018560,-0.00005856,-0.00008994,0.00001534,-0.00003898,0.02423478,-0.01 718564,-0.00512969,0.00025118,0.00088013,0.00076691,0.05332273,-0.0458 5888,-0.06844784,-0.01641968,0.01214315,0.00678375,-0.05909457,0.05220 357,0.07291980,0.00000924,0.00000289,0.00000564,-0.00001449,0.00002583 ,-0.00014997,-0.00004540,-0.00004211,-0.00000008,-0.00002295,-0.000005 82,0.00001124,0.00028922,-0.00006830,0.00041650,0.00022421,-0.00003808 ,-0.00022723,0.00051127,0.00059448,-0.00078538,-0.00015818,-0.00023578 ,0.00013098,-0.00002376,-0.00003409,0.00003859,-0.00496851,-0.00238577 ,0.00028823,0.00022691,-0.00004138,-0.00037803,-0.25310702,-0.11907678 ,-0.00883991,0.00326751,0.00251731,0.00029960,-0.01846230,-0.01208224, -0.00111014,0.27251623,0.00001812,0.00002756,-0.00000442,-0.00008024,0 .00002746,0.00014079,0.00005874,0.00005007,0.00001575,-0.00003560,-0.0 0000823,0.00000789,0.00053577,-0.00019543,-0.00022749,-0.00014605,0.00 001446,0.00024170,0.00005078,0.00003091,-0.00283310,-0.00080331,-0.000 18396,-0.00023070,0.00029853,0.00052894,0.00008425,-0.00867827,-0.0076 3173,-0.00130477,0.00066385,0.00041305,-0.00006128,-0.11736969,-0.1145 7465,-0.00246972,-0.02138296,-0.01142506,-0.00186148,0.01846069,0.0116 3876,0.00145147,0.12932148,0.12088017,0.00001084,-0.00001164,-0.000016 72,-0.00015816,0.00009366,0.00007882,0.00006305,0.00004203,0.00005738, -0.00006364,-0.00001630,0.00002894,0.00090314,-0.00030882,-0.00049179, -0.00015265,0.00022139,0.00027994,0.00082860,-0.00144061,-0.00625067,- 0.00147064,-0.00134378,-0.00015215,0.00005809,-0.00016096,-0.00001366, -0.03010470,-0.01744536,-0.00098456,0.00025702,0.00057708,0.00113962,- 0.00541143,-0.00175161,-0.04726382,0.01851356,0.00872379,0.00064876,0. 00764652,0.00555113,-0.00058541,0.00940614,0.00561796,0.05119980,-0.00 267181,-0.00341491,-0.00028802,0.00508276,-0.02019878,0.01375560,0.000 66050,-0.00006604,0.00024796,0.00161819,-0.00028896,0.00073814,-0.0926 0621,0.01549324,-0.04741607,0.00022481,0.00407174,-0.00747894,-0.01000 951,0.03166950,-0.02834028,0.00258296,-0.00161936,-0.00037546,-0.00766 846,0.00311567,0.00184344,0.00298558,0.00177477,-0.00113519,-0.0005328 6,-0.00067239,0.00030315,-0.00052017,0.00009264,-0.00006565,0.00014242 ,-0.00003257,0.00015300,-0.00010161,-0.00016644,-0.00004778,-0.0000406 5,-0.00014570,-0.00009714,0.19014377,-0.00227833,-0.00273341,-0.000778 65,-0.00284157,-0.03518940,0.01989615,0.00111694,0.00092914,0.00017546 ,0.00118576,0.00117188,0.00009090,0.04880371,-0.11706458,0.06993460,-0 .00265824,-0.00244700,0.00459086,0.01271773,-0.02195707,0.01879081,-0. 00188994,0.00102612,0.00012784,0.00526066,-0.00104741,-0.00107315,-0.0 0232880,-0.00115402,0.00006114,0.00030974,0.00025312,-0.00017389,0.000 22531,-0.00029729,-0.00002949,-0.00004930,0.00005296,-0.00009477,-0.00 014565,-0.00002627,0.00014312,0.00003770,0.00013785,0.00010782,0.04294 225,0.41467850,-0.00131800,-0.00212496,0.00063971,0.00388014,0.0024427 0,0.00257357,0.00021553,-0.00084443,0.00070381,-0.00023772,-0.00021688 ,0.00003892,-0.05866502,0.03247774,-0.14252782,-0.01405483,0.03585563, -0.03179453,-0.00553221,0.00634912,0.00198182,-0.00072426,-0.00006582, 0.00208712,-0.00015022,-0.00043227,0.00149191,0.00067889,0.00138719,-0 .00056454,-0.00092815,-0.00026358,0.00013268,-0.00041105,-0.00039613,- 0.00009154,0.00034410,-0.00016070,0.00021050,-0.00004335,0.00036808,-0 .00017705,-0.00018398,-0.00000619,0.00014610,0.11985365,-0.03574099,0. 21673395,-0.00013076,-0.00083600,-0.00046327,0.00249841,-0.00062464,0. 00184742,-0.00000911,0.00032663,-0.00010705,0.00059452,0.00043646,-0.0 0023123,0.00118052,0.00122187,0.01048427,0.00006739,0.00088652,-0.0006 1821,0.00133088,0.00129184,0.00015417,0.00000838,0.00004503,0.00002566 ,-0.00016293,-0.00001812,-0.00020510,-0.00196357,-0.00071792,0.0004554 3,-0.00294502,0.00257633,-0.00062018,0.00004149,0.00001468,-0.00052940 ,-0.00020787,0.00015754,-0.00000340,-0.00143728,0.00109713,-0.00061077 ,-0.00010906,0.00012191,0.00003599,-0.10452157,-0.06596887,-0.03123764 ,0.44419821,-0.00248981,-0.00181937,-0.00051571,0.00761874,-0.00631872 ,0.00654092,0.00013550,0.00025702,-0.00010968,0.00006346,0.00053352,0. 00006401,-0.03337905,-0.03793548,-0.01287769,-0.00012947,0.00416193,-0 .00134471,0.00050831,0.00223579,-0.00076541,-0.00012981,-0.00018972,0. 00013159,-0.00041964,0.00044993,0.00021539,0.00154424,-0.00020157,-0.0 0080466,0.00183353,-0.00133019,0.00045010,0.00044786,0.00048017,-0.000 01079,-0.00008074,0.00009118,0.00001974,0.00073339,-0.00100662,0.00065 428,0.00026377,-0.00020587,0.00004900,-0.08924150,-0.20312014,-0.02814 779,-0.12316863,0.42525399,0.00055704,0.00093479,0.00044558,-0.0006799 9,0.00432893,-0.00092189,0.00041094,0.00091100,0.00015244,-0.00021805, -0.00019621,-0.00021252,0.01600831,0.01837811,0.00551654,0.00185288,0. 00031591,0.00475343,-0.00002639,-0.00093927,0.00066327,-0.00033870,0.0 0021513,-0.00002774,0.00033859,-0.00015433,-0.00001718,0.00032053,0.00 011025,-0.00104162,0.00046799,-0.00053683,0.00048836,0.00017305,-0.000 26318,-0.00080928,-0.00032700,0.00022921,0.00010357,-0.00097159,0.0009 9018,-0.00016103,-0.00018495,0.00020979,0.00004228,-0.05314150,-0.0646 1339,-0.04761417,-0.09380752,0.12986103,0.08709808,-0.00035486,-0.0002 1169,0.00007326,0.00069666,-0.00084261,0.00063905,0.00003711,0.0000911 7,0.00001072,-0.00011158,-0.00000035,0.00006155,-0.00249669,-0.0000885 3,-0.00429930,0.00014617,0.00074051,0.00057307,-0.00003576,-0.00061964 ,0.00037777,-0.00005445,0.00005643,0.00001847,0.00025586,0.00000062,0. 00004116,-0.00026629,-0.00095368,0.00093417,0.00018923,0.00060253,-0.0 0057624,0.00002562,0.00014821,0.00009110,0.00000415,-0.00005458,-0.000 10964,-0.00011067,0.00010864,-0.00006241,0.00001327,0.00001443,-0.0000 1038,0.01547863,-0.03525893,-0.01081881,-0.33840511,0.23502757,0.12949 817,0.32505759,-0.00019331,0.00009301,0.00005480,0.00025881,-0.0001199 2,0.00042635,0.00009477,0.00010486,0.00005749,-0.00019862,-0.00010579, 0.00003552,-0.00041244,-0.00445402,-0.00376459,0.00014871,-0.00006826, 0.00054470,-0.00024557,-0.00006311,0.00008973,-0.00010293,0.00001210,0 .00007771,0.00000439,0.00005086,0.00004557,0.00024484,0.00032239,-0.00 014128,0.00040038,-0.00017420,0.00007902,-0.00007449,-0.00006226,-0.00 007427,-0.00001358,0.00000843,-0.00002538,0.00014832,0.00008503,0.0001 1406,-0.00009526,0.00003830,0.00000149,0.01731547,-0.03377894,-0.01004 051,0.18218114,-0.18092532,-0.08960736,-0.19917446,0.21903001,0.000098 10,0.00015873,0.00000309,-0.00008899,0.00040545,-0.00051819,-0.0000046 0,-0.00012634,-0.00003877,0.00005738,0.00000750,0.00010452,-0.00019797 ,0.00174824,0.00131552,0.00003126,0.00034219,-0.00060295,-0.00006393,- 0.00011392,-0.00053976,0.00010715,-0.00003663,-0.00005201,-0.00010356, 0.00006781,0.00004525,0.00027589,-0.00015438,0.00038530,-0.00010664,0. 00016291,-0.00014190,-0.00019095,0.00010242,0.00003925,0.00000522,-0.0 0003789,-0.00003709,-0.00024927,0.00014772,-0.00009758,0.00000240,-0.0 0000666,-0.00004086,0.00097229,-0.01115165,-0.00430677,0.11565050,-0.0 9365002,-0.04892416,-0.11615775,0.10209592,0.05356816,0.00002205,-0.00 006574,0.00004496,-0.00085018,0.00093598,0.00045882,-0.00000691,-0.000 04399,-0.00008310,-0.00038785,-0.00034087,-0.00005695,0.00027343,-0.00 481975,-0.00072023,-0.00012438,0.00020103,0.00018309,-0.04216865,0.012 84596,0.00946258,0.00123961,0.00142982,0.00069050,0.00154988,0.0010790 7,-0.00001506,-0.07252819,0.05126112,0.00721468,-0.01878618,0.01129201 ,0.00729996,-0.00713307,0.01006658,0.01201371,0.00068067,-0.00076751,- 0.00059079,0.00027822,-0.00062066,0.00125993,-0.00052552,-0.00149176,- 0.00044262,-0.00009752,0.00053012,-0.00042745,-0.00023326,0.00076096,0 .00008304,-0.00015081,-0.00023281,-0.00002628,0.44887324,0.00012233,0. 00008324,0.00000754,-0.00125892,0.00095880,0.00024929,0.00005578,-0.00 000365,-0.00001177,-0.00047563,-0.00031744,-0.00003649,-0.00230473,-0. 00512010,-0.00044189,-0.00010220,0.00010033,0.00017232,-0.01973300,0.0 1323602,0.00700876,-0.00001557,0.00096143,0.00029707,-0.00022931,0.001 23665,0.00043667,0.02323273,-0.14183483,-0.01241750,0.03054952,-0.0225 7664,-0.01204815,0.01673293,-0.01469623,-0.01269960,-0.00050597,0.0012 7970,0.00024716,-0.00161731,0.00028323,-0.00405149,0.00012664,-0.00005 316,0.00108521,-0.00052224,0.00045691,-0.00039394,0.00098175,-0.000429 54,-0.00021363,0.00043071,-0.00000897,0.00006243,0.12302151,0.36506520 ,0.00000371,-0.00001198,-0.00001135,-0.00016577,0.00008656,0.00011447, 0.00005567,0.00003474,0.00002515,-0.00005389,-0.00003349,0.00001343,-0 .00040739,-0.00033673,-0.00008016,-0.00032793,0.00005992,0.00012080,0. 00343900,0.00195447,0.00063745,-0.00041343,0.00031953,0.00045536,-0.00 009366,-0.00053624,0.00017644,0.00710729,-0.02301912,-0.05000107,-0.01 089416,0.00558710,0.00722352,0.03252807,-0.02578404,-0.01461283,-0.000 17050,0.00073840,0.00219656,-0.00089675,-0.00190665,-0.00719230,0.0003 6587,0.00065396,0.00198641,0.00038423,-0.00014393,0.00021181,-0.000193 30,0.00030498,0.00036677,-0.00024659,0.00000700,-0.00012853,-0.0984074 8,0.00804193,0.07428516,0.00005763,0.00002332,0.00002711,-0.00096694,0 .00083407,0.00028233,0.00000972,-0.00000813,-0.00004769,-0.00035430,-0 .00027348,-0.00005433,-0.00007271,-0.00406334,-0.00073927,-0.00002720, 0.00001631,0.00006973,-0.00781143,0.00787874,0.00555699,0.00014467,0.0 0001304,-0.00042999,-0.00004292,-0.00012670,0.00012612,-0.05989834,-0. 02625688,0.01295768,0.00570883,-0.00339210,-0.00199036,0.00232346,-0.0 0263981,-0.00205240,-0.00058644,-0.00004716,0.00063556,0.00058732,-0.0 0029522,-0.00089132,0.00041998,0.00058926,0.00018840,-0.00014926,0.000 28971,-0.00023963,0.00020576,0.00010130,-0.00001484,0.00008193,-0.0000 5335,-0.00001027,-0.30992456,-0.16848901,0.06838701,0.37029479,-0.0000 0522,-0.00000644,-0.00001503,0.00010311,-0.00006477,-0.00000450,0.0000 1062,-0.00000129,0.00001702,0.00005027,0.00002202,0.00000434,0.0006339 1,0.00031521,-0.00005694,-0.00010124,0.00001590,0.00004212,0.00290961, 0.00065210,-0.00092965,0.00015562,-0.00024367,0.00008268,0.00057200,0. 00024098,-0.00027950,-0.00040423,0.02201044,0.00411526,0.00163987,0.00 283096,-0.00163813,0.00173067,0.00016846,-0.00168649,0.00002648,-0.000 01616,-0.00009683,0.00073205,0.00019391,-0.00016740,0.00121552,0.00049 055,0.00040851,-0.00010639,0.00010904,-0.00004624,-0.00000465,0.000019 01,0.00003989,-0.00001635,0.00001578,-0.00002383,-0.20504106,-0.198620 96,0.03398358,0.19589941,0.17186895,-0.00001537,-0.00000862,-0.0000101 9,0.00022506,-0.00021181,-0.00004123,0.00001172,0.00001305,0.00002054, 0.00008178,0.00006584,-0.00000053,0.00004353,0.00096447,0.00047057,-0. 00010308,0.00005274,0.00007909,0.00138992,-0.00234047,-0.00064728,0.00 018243,0.00027311,0.00029897,-0.00015202,-0.00020178,-0.00009909,0.016 17384,0.00981823,-0.00769575,-0.00092799,0.00037727,0.00066744,0.00133 560,-0.00083460,-0.00062573,0.00049552,0.00036916,-0.00004055,-0.00000 408,0.00028327,0.00031248,0.00089448,0.00058226,0.00019161,0.00013455, -0.00011877,0.00012451,-0.00002636,-0.00006459,0.00009926,-0.00003737, 0.00002404,-0.00003252,0.06205868,0.02470607,-0.01578708,-0.08176083,- 0.03374886,0.02271551\\-0.00000120,0.00000141,-0.00000078,0.00000128,0 .00000474,0.00000210,-0.00000072,0.00000160,0.00000152,0.00000096,0.00 000089,0.00000075,0.00000261,-0.00001206,0.00000958,0.00000064,0.00000 119,-0.00000203,-0.00000661,-0.00000239,-0.00000201,0.00000056,0.00000 059,0.00000229,-0.00000138,0.00000013,0.00000096,0.00000866,-0.0000016 0,-0.00000395,-0.00000094,-0.00000105,0.00000072,-0.00000020,-0.000002 03,0.00000462,0.00000022,0.00000178,-0.00000158,0.00000177,-0.00000071 ,-0.00000326,0.00000051,-0.00000174,-0.00000148,0.00000151,0.00001119, -0.00000843,-0.00000819,0.00000031,0.00000195,0.00000565,-0.00000256,- 0.00000220,-0.00001365,-0.00000467,0.00000311,0.00000852,0.00000495,-0 .00000192\\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 2 days 9 hours 53 minutes 1.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 20:48:45 2017.