Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105293/Gau-12476.inp" -scrdir="/scratch/8105293/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12488. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p25.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.3326 -2.10132 1.50984 6 1.13689 -1.50211 1.0707 1 1.36378 -0.67978 1.7527 1 2.02088 -2.1387 0.965 6 0.70154 -0.97613 -0.28875 1 0.50606 -1.79973 -0.98371 6 -0.53423 -0.04896 -0.28617 1 -0.57565 0.49279 -1.23882 6 -1.83287 -0.84941 -0.08569 1 -1.85203 -1.24431 0.93824 1 -1.81636 -1.71678 -0.75943 6 -3.09016 -0.01196 -0.34285 1 -3.12327 0.34443 -1.37983 1 -3.1199 0.8607 0.31643 1 -3.99232 -0.60794 -0.16398 8 1.85835 -0.34883 -0.97611 8 2.39868 0.65941 -0.31573 8 -0.50069 0.91674 0.77145 8 0.1073 2.14608 0.30075 1 1.06004 1.93485 0.39718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0922 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5213 estimate D2E/DX2 ! ! R5 R(5,6) 1.0952 estimate D2E/DX2 ! ! R6 R(5,7) 1.5449 estimate D2E/DX2 ! ! R7 R(5,16) 1.4846 estimate D2E/DX2 ! ! R8 R(7,8) 1.0967 estimate D2E/DX2 ! ! R9 R(7,9) 1.5386 estimate D2E/DX2 ! ! R10 R(7,18) 1.4326 estimate D2E/DX2 ! ! R11 R(9,10) 1.0976 estimate D2E/DX2 ! ! R12 R(9,11) 1.0984 estimate D2E/DX2 ! ! R13 R(9,12) 1.5324 estimate D2E/DX2 ! ! R14 R(12,13) 1.097 estimate D2E/DX2 ! ! R15 R(12,14) 1.0941 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3208 estimate D2E/DX2 ! ! R18 R(18,19) 1.45 estimate D2E/DX2 ! ! R19 R(19,20) 0.9806 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3136 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2842 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7192 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.2964 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9249 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2396 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9846 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.7798 estimate D2E/DX2 ! ! A9 A(2,5,16) 109.6836 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.0352 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.3826 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.7444 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9782 estimate D2E/DX2 ! ! A14 A(5,7,9) 111.2923 estimate D2E/DX2 ! ! A15 A(5,7,18) 112.7719 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.773 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.0105 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.9183 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.8719 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.5544 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.7259 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.7597 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.8062 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.9347 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1576 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.9208 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.5378 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0381 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.8242 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.2416 estimate D2E/DX2 ! ! A31 A(5,16,17) 114.1926 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.9792 estimate D2E/DX2 ! ! A33 A(18,19,20) 101.1186 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.2682 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.3389 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -171.0916 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.101 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.2919 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 69.2777 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.8994 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.4935 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -51.924 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 163.4885 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -75.3148 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 43.5567 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -71.3763 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 49.8204 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 168.6919 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 36.9512 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 158.1479 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -82.9806 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -59.3411 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -175.7394 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 70.4483 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 68.8685 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -46.9922 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -169.0313 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -170.4006 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 73.7387 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -48.3004 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -54.029 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -169.8896 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 68.0712 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 92.6864 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -27.8014 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -145.3587 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.826 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -58.4003 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.4717 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -176.6019 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 63.1719 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -56.8996 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.4313 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -179.6576 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 60.271 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -82.7894 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.332595 -2.101320 1.509837 2 6 0 1.136893 -1.502109 1.070699 3 1 0 1.363781 -0.679780 1.752698 4 1 0 2.020884 -2.138703 0.965004 5 6 0 0.701536 -0.976127 -0.288752 6 1 0 0.506061 -1.799726 -0.983714 7 6 0 -0.534234 -0.048956 -0.286166 8 1 0 -0.575649 0.492791 -1.238822 9 6 0 -1.832868 -0.849412 -0.085693 10 1 0 -1.852031 -1.244307 0.938243 11 1 0 -1.816356 -1.716783 -0.759427 12 6 0 -3.090159 -0.011962 -0.342846 13 1 0 -3.123270 0.344428 -1.379825 14 1 0 -3.119901 0.860704 0.316425 15 1 0 -3.992320 -0.607942 -0.163982 16 8 0 1.858350 -0.348833 -0.976107 17 8 0 2.398681 0.659411 -0.315734 18 8 0 -0.500691 0.916744 0.771453 19 8 0 0.107304 2.146078 0.300754 20 1 0 1.060038 1.934850 0.397182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094893 0.000000 3 H 1.772880 1.092166 0.000000 4 H 1.774418 1.094469 1.783452 0.000000 5 C 2.153392 1.521282 2.166543 2.159668 0.000000 6 H 2.517706 2.169594 3.078622 2.491404 1.095216 7 C 2.861681 2.597191 2.856110 3.530028 1.544921 8 H 3.887087 3.499473 3.753066 4.303904 2.166000 9 C 2.966853 3.253112 3.691480 4.197337 2.545681 10 H 2.415322 3.002944 3.365037 3.974938 2.845723 11 H 3.148876 3.480966 4.183231 4.228012 2.666437 12 C 4.417363 4.699640 4.967380 5.688256 3.912735 13 H 5.125898 5.250120 5.567345 6.174665 4.190877 14 H 4.702930 4.926673 4.953723 5.987050 4.282939 15 H 4.872036 5.350962 5.689169 6.306858 4.709927 16 O 3.402801 2.457633 2.792938 2.645366 1.484646 17 O 3.901674 2.861202 2.672613 3.100397 2.357120 18 O 3.216875 2.936338 2.643480 3.966303 2.480392 19 O 4.421881 3.868092 3.416482 4.739448 3.232459 20 H 4.249452 3.503173 2.960739 4.223681 3.012112 6 7 8 9 10 6 H 0.000000 7 C 2.152669 0.000000 8 H 2.547707 1.096703 0.000000 9 C 2.679576 1.538626 2.170672 0.000000 10 H 3.092411 2.159776 3.063702 1.097613 0.000000 11 H 2.334696 2.156261 2.579029 1.098418 1.762552 12 C 4.066892 2.556821 2.716672 1.532394 2.166293 13 H 4.233951 2.837948 2.555830 2.182927 3.084407 14 H 4.681437 2.806470 3.004558 2.177763 2.534802 15 H 4.725224 3.505104 3.747070 2.174321 2.490120 16 O 1.983389 2.508068 2.588764 3.829949 4.270075 17 O 3.174203 3.017391 3.118733 4.498386 4.823396 18 O 3.387236 1.432571 2.055860 2.372489 2.554228 19 O 4.168721 2.360979 2.360101 3.589787 3.967379 20 H 4.020053 2.635176 2.726081 4.044031 4.345104 11 12 13 14 15 11 H 0.000000 12 C 2.168531 0.000000 13 H 2.518235 1.097012 0.000000 14 H 3.082227 1.094106 1.773081 0.000000 15 H 2.513743 1.095937 1.772154 1.774493 0.000000 16 O 3.927047 5.000224 5.045804 5.283616 5.912447 17 O 4.858981 5.529814 5.632357 5.558317 6.517216 18 O 3.318137 2.968080 3.439980 2.659032 3.923159 19 O 4.443664 3.910899 4.062868 3.473800 4.960597 20 H 4.790179 4.643474 4.815315 4.316503 5.683926 16 17 18 19 20 16 O 0.000000 17 O 1.320835 0.000000 18 O 3.196987 3.107178 0.000000 19 O 3.304711 2.800115 1.449992 0.000000 20 H 2.781804 1.981656 1.900656 0.980621 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.332595 -2.101320 1.509837 2 6 0 1.136893 -1.502109 1.070699 3 1 0 1.363781 -0.679780 1.752698 4 1 0 2.020884 -2.138703 0.965004 5 6 0 0.701536 -0.976127 -0.288752 6 1 0 0.506061 -1.799726 -0.983714 7 6 0 -0.534234 -0.048956 -0.286166 8 1 0 -0.575649 0.492791 -1.238822 9 6 0 -1.832868 -0.849412 -0.085693 10 1 0 -1.852031 -1.244307 0.938243 11 1 0 -1.816356 -1.716783 -0.759427 12 6 0 -3.090159 -0.011962 -0.342846 13 1 0 -3.123270 0.344428 -1.379825 14 1 0 -3.119901 0.860704 0.316425 15 1 0 -3.992320 -0.607942 -0.163982 16 8 0 1.858350 -0.348833 -0.976107 17 8 0 2.398681 0.659411 -0.315734 18 8 0 -0.500691 0.916744 0.771453 19 8 0 0.107304 2.146078 0.300754 20 1 0 1.060038 1.934850 0.397182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2685939 1.1531213 0.9242463 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 506.9333916637 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 = 506.9209951649 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-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) = -497.860743980 A.U. after 19 cycles NFock= 19 Conv=0.58D-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 -- -19.38739 -19.34139 -19.31580 -19.30365 -10.37356 Alpha occ. eigenvalues -- -10.36128 -10.30657 -10.30010 -10.28352 -1.30763 Alpha occ. eigenvalues -- -1.22093 -1.02746 -0.99322 -0.89463 -0.86332 Alpha occ. eigenvalues -- -0.79536 -0.72510 -0.68717 -0.63783 -0.61981 Alpha occ. eigenvalues -- -0.61043 -0.60560 -0.55977 -0.54420 -0.54069 Alpha occ. eigenvalues -- -0.51561 -0.50123 -0.49620 -0.47494 -0.46570 Alpha occ. eigenvalues -- -0.45347 -0.43985 -0.43374 -0.38747 -0.38572 Alpha occ. eigenvalues -- -0.38140 -0.36295 Alpha virt. eigenvalues -- 0.02534 0.03454 0.03702 0.04388 0.05359 Alpha virt. eigenvalues -- 0.05556 0.05674 0.06363 0.06637 0.07795 Alpha virt. eigenvalues -- 0.08159 0.09421 0.09979 0.10615 0.11090 Alpha virt. eigenvalues -- 0.11242 0.11846 0.11885 0.12418 0.12939 Alpha virt. eigenvalues -- 0.13226 0.13976 0.14215 0.14946 0.14978 Alpha virt. eigenvalues -- 0.15466 0.15760 0.16150 0.16636 0.16855 Alpha virt. eigenvalues -- 0.18491 0.18863 0.19749 0.19922 0.20694 Alpha virt. eigenvalues -- 0.20937 0.21852 0.21910 0.22083 0.23055 Alpha virt. eigenvalues -- 0.23551 0.23797 0.24214 0.24747 0.25217 Alpha virt. eigenvalues -- 0.25918 0.26132 0.26718 0.27059 0.27571 Alpha virt. eigenvalues -- 0.27807 0.28080 0.28541 0.30048 0.30090 Alpha virt. eigenvalues -- 0.30789 0.31819 0.32071 0.32762 0.33465 Alpha virt. eigenvalues -- 0.33568 0.33822 0.34124 0.35310 0.36043 Alpha virt. eigenvalues -- 0.36164 0.36514 0.36786 0.37485 0.38074 Alpha virt. eigenvalues -- 0.38226 0.38649 0.39232 0.39622 0.40177 Alpha virt. eigenvalues -- 0.40261 0.40988 0.41017 0.41554 0.41804 Alpha virt. eigenvalues -- 0.42599 0.43003 0.43354 0.44129 0.44459 Alpha virt. eigenvalues -- 0.44907 0.45291 0.45872 0.46330 0.46936 Alpha virt. eigenvalues -- 0.47353 0.48252 0.49009 0.49331 0.50209 Alpha virt. eigenvalues -- 0.50971 0.51662 0.51857 0.52140 0.52179 Alpha virt. eigenvalues -- 0.52842 0.53278 0.54630 0.55007 0.55463 Alpha virt. eigenvalues -- 0.55847 0.57054 0.57317 0.57467 0.58384 Alpha virt. eigenvalues -- 0.58820 0.59008 0.59510 0.59746 0.61114 Alpha virt. eigenvalues -- 0.62173 0.62541 0.62920 0.63928 0.64501 Alpha virt. eigenvalues -- 0.65358 0.66577 0.66997 0.68675 0.69218 Alpha virt. eigenvalues -- 0.69428 0.70747 0.71003 0.71462 0.73009 Alpha virt. eigenvalues -- 0.73637 0.74464 0.74888 0.75502 0.76530 Alpha virt. eigenvalues -- 0.76783 0.77941 0.78496 0.78673 0.79505 Alpha virt. eigenvalues -- 0.80222 0.81083 0.81701 0.82030 0.82869 Alpha virt. eigenvalues -- 0.83011 0.84070 0.84362 0.85546 0.86094 Alpha virt. eigenvalues -- 0.86553 0.87259 0.88125 0.88557 0.88999 Alpha virt. eigenvalues -- 0.89313 0.90109 0.90902 0.91544 0.92217 Alpha virt. eigenvalues -- 0.93062 0.93329 0.93515 0.94604 0.95201 Alpha virt. eigenvalues -- 0.95970 0.96616 0.96912 0.97406 0.98024 Alpha virt. eigenvalues -- 0.99213 0.99522 0.99979 1.00703 1.01420 Alpha virt. eigenvalues -- 1.01731 1.02353 1.02512 1.03222 1.04370 Alpha virt. eigenvalues -- 1.05234 1.05633 1.06282 1.07413 1.07917 Alpha virt. eigenvalues -- 1.08772 1.09097 1.09668 1.10521 1.11642 Alpha virt. eigenvalues -- 1.12160 1.12701 1.12958 1.14316 1.15154 Alpha virt. eigenvalues -- 1.15804 1.16397 1.17148 1.17945 1.18593 Alpha virt. eigenvalues -- 1.19044 1.20180 1.20740 1.21038 1.22152 Alpha virt. eigenvalues -- 1.22553 1.23744 1.24275 1.24920 1.25859 Alpha virt. eigenvalues -- 1.26803 1.27732 1.28320 1.28742 1.29075 Alpha virt. eigenvalues -- 1.30902 1.31380 1.31849 1.32798 1.33822 Alpha virt. eigenvalues -- 1.34505 1.35245 1.35524 1.35668 1.37246 Alpha virt. eigenvalues -- 1.38823 1.40038 1.40262 1.41232 1.41364 Alpha virt. eigenvalues -- 1.42579 1.44790 1.45586 1.46537 1.46643 Alpha virt. eigenvalues -- 1.47029 1.48276 1.48679 1.49105 1.50727 Alpha virt. eigenvalues -- 1.51389 1.52297 1.52522 1.52822 1.54333 Alpha virt. eigenvalues -- 1.54546 1.55998 1.56765 1.57595 1.58043 Alpha virt. eigenvalues -- 1.58466 1.59021 1.59299 1.60210 1.60593 Alpha virt. eigenvalues -- 1.61058 1.61570 1.62351 1.62902 1.64034 Alpha virt. eigenvalues -- 1.64497 1.64864 1.65940 1.67143 1.68093 Alpha virt. eigenvalues -- 1.68432 1.69326 1.69487 1.70600 1.70971 Alpha virt. eigenvalues -- 1.72804 1.73411 1.74140 1.75019 1.76099 Alpha virt. eigenvalues -- 1.76413 1.77415 1.77913 1.79812 1.80562 Alpha virt. eigenvalues -- 1.80700 1.81888 1.83674 1.83862 1.85009 Alpha virt. eigenvalues -- 1.86089 1.86166 1.87007 1.87876 1.88294 Alpha virt. eigenvalues -- 1.89250 1.91495 1.91954 1.93148 1.94623 Alpha virt. eigenvalues -- 1.95350 1.96254 1.96749 1.98179 1.99894 Alpha virt. eigenvalues -- 2.00310 2.01252 2.02706 2.03650 2.06131 Alpha virt. eigenvalues -- 2.07090 2.08128 2.08487 2.09457 2.10193 Alpha virt. eigenvalues -- 2.11252 2.11828 2.12355 2.13197 2.13837 Alpha virt. eigenvalues -- 2.15249 2.15998 2.17141 2.18260 2.18496 Alpha virt. eigenvalues -- 2.20219 2.21013 2.21633 2.23573 2.24920 Alpha virt. eigenvalues -- 2.25720 2.27201 2.27969 2.28659 2.29493 Alpha virt. eigenvalues -- 2.30930 2.31680 2.33372 2.33661 2.34716 Alpha virt. eigenvalues -- 2.36515 2.37954 2.39075 2.39662 2.42037 Alpha virt. eigenvalues -- 2.43779 2.44935 2.47814 2.48403 2.48880 Alpha virt. eigenvalues -- 2.51188 2.53349 2.54883 2.56552 2.57386 Alpha virt. eigenvalues -- 2.59586 2.60275 2.62135 2.63015 2.63968 Alpha virt. eigenvalues -- 2.65305 2.67547 2.69283 2.70165 2.73811 Alpha virt. eigenvalues -- 2.76104 2.77386 2.78297 2.80949 2.81994 Alpha virt. eigenvalues -- 2.84442 2.84883 2.86281 2.87638 2.90232 Alpha virt. eigenvalues -- 2.91840 2.94018 2.96180 2.98961 3.01404 Alpha virt. eigenvalues -- 3.02629 3.03751 3.05074 3.06909 3.10463 Alpha virt. eigenvalues -- 3.13038 3.13334 3.15663 3.18191 3.18970 Alpha virt. eigenvalues -- 3.22817 3.23841 3.26062 3.26447 3.27265 Alpha virt. eigenvalues -- 3.28601 3.28710 3.30731 3.31781 3.34153 Alpha virt. eigenvalues -- 3.34736 3.37768 3.38735 3.40856 3.41390 Alpha virt. eigenvalues -- 3.42580 3.44849 3.45735 3.46850 3.47166 Alpha virt. eigenvalues -- 3.48769 3.49253 3.50029 3.51815 3.53743 Alpha virt. eigenvalues -- 3.55388 3.56529 3.57537 3.59755 3.59970 Alpha virt. eigenvalues -- 3.60742 3.61983 3.63745 3.64241 3.66246 Alpha virt. eigenvalues -- 3.67286 3.68801 3.69616 3.70491 3.72251 Alpha virt. eigenvalues -- 3.73072 3.74902 3.76185 3.76933 3.77910 Alpha virt. eigenvalues -- 3.79728 3.79974 3.81776 3.83339 3.85515 Alpha virt. eigenvalues -- 3.85854 3.87404 3.88299 3.91892 3.92634 Alpha virt. eigenvalues -- 3.93635 3.95292 3.97160 3.98204 3.99243 Alpha virt. eigenvalues -- 4.00819 4.01040 4.03243 4.04180 4.04580 Alpha virt. eigenvalues -- 4.05481 4.07616 4.07927 4.09796 4.10099 Alpha virt. eigenvalues -- 4.10881 4.10988 4.13958 4.15031 4.16818 Alpha virt. eigenvalues -- 4.17973 4.20370 4.21729 4.23506 4.25908 Alpha virt. eigenvalues -- 4.26403 4.27482 4.28514 4.30681 4.32043 Alpha virt. eigenvalues -- 4.33638 4.35389 4.37365 4.37630 4.40311 Alpha virt. eigenvalues -- 4.42088 4.43955 4.46303 4.47824 4.48782 Alpha virt. eigenvalues -- 4.51524 4.52095 4.53145 4.53359 4.56846 Alpha virt. eigenvalues -- 4.58017 4.60008 4.60562 4.61846 4.62771 Alpha virt. eigenvalues -- 4.62938 4.64354 4.64864 4.67616 4.68476 Alpha virt. eigenvalues -- 4.69210 4.73223 4.75860 4.76891 4.77925 Alpha virt. eigenvalues -- 4.81366 4.81977 4.82974 4.84450 4.87423 Alpha virt. eigenvalues -- 4.88557 4.89810 4.91504 4.93398 4.94626 Alpha virt. eigenvalues -- 4.95554 4.97014 4.98809 5.01024 5.03074 Alpha virt. eigenvalues -- 5.04609 5.05987 5.07018 5.08390 5.08674 Alpha virt. eigenvalues -- 5.10240 5.12631 5.14021 5.17512 5.18174 Alpha virt. eigenvalues -- 5.18609 5.20269 5.21137 5.22297 5.25232 Alpha virt. eigenvalues -- 5.25583 5.27415 5.29789 5.31269 5.32906 Alpha virt. eigenvalues -- 5.37338 5.37996 5.40357 5.42948 5.43908 Alpha virt. eigenvalues -- 5.46666 5.47941 5.50428 5.53535 5.56042 Alpha virt. eigenvalues -- 5.57175 5.59826 5.63008 5.63759 5.65528 Alpha virt. eigenvalues -- 5.73206 5.76599 5.79260 5.82407 5.86231 Alpha virt. eigenvalues -- 5.89837 5.90663 5.92164 5.94468 5.96783 Alpha virt. eigenvalues -- 5.98007 5.99197 6.01367 6.01987 6.05706 Alpha virt. eigenvalues -- 6.16879 6.22026 6.23180 6.26165 6.31340 Alpha virt. eigenvalues -- 6.33516 6.35004 6.40750 6.43862 6.46141 Alpha virt. eigenvalues -- 6.47243 6.49227 6.49794 6.53073 6.55020 Alpha virt. eigenvalues -- 6.56840 6.58150 6.59483 6.59858 6.63745 Alpha virt. eigenvalues -- 6.64430 6.69096 6.70774 6.76873 6.78506 Alpha virt. eigenvalues -- 6.80374 6.82333 6.86042 6.89246 6.90166 Alpha virt. eigenvalues -- 6.92974 6.94454 6.96918 6.98212 7.02008 Alpha virt. eigenvalues -- 7.04930 7.09005 7.11426 7.12670 7.16160 Alpha virt. eigenvalues -- 7.17978 7.20601 7.24030 7.31088 7.32686 Alpha virt. eigenvalues -- 7.39227 7.44335 7.47648 7.64706 7.74010 Alpha virt. eigenvalues -- 7.76392 7.83963 7.92634 8.15891 8.30922 Alpha virt. eigenvalues -- 8.37137 13.54174 14.97273 15.27533 15.60725 Alpha virt. eigenvalues -- 17.09505 17.32966 17.58835 17.98491 18.84693 Beta occ. eigenvalues -- -19.37814 -19.32491 -19.31579 -19.30348 -10.37390 Beta occ. eigenvalues -- -10.36103 -10.30657 -10.29989 -10.28351 -1.27875 Beta occ. eigenvalues -- -1.22048 -1.02359 -0.96626 -0.89008 -0.85566 Beta occ. eigenvalues -- -0.79373 -0.72022 -0.68278 -0.63606 -0.61000 Beta occ. eigenvalues -- -0.60184 -0.57490 -0.54840 -0.54030 -0.52240 Beta occ. eigenvalues -- -0.50986 -0.49742 -0.48075 -0.47424 -0.46334 Beta occ. eigenvalues -- -0.44460 -0.43845 -0.43319 -0.38099 -0.36962 Beta occ. eigenvalues -- -0.36230 Beta virt. eigenvalues -- -0.05394 0.02533 0.03468 0.03700 0.04415 Beta virt. eigenvalues -- 0.05369 0.05556 0.05715 0.06403 0.06637 Beta virt. eigenvalues -- 0.07797 0.08170 0.09434 0.10037 0.10647 Beta virt. eigenvalues -- 0.11134 0.11271 0.11864 0.12070 0.12504 Beta virt. eigenvalues -- 0.13000 0.13333 0.14028 0.14277 0.14959 Beta virt. eigenvalues -- 0.15052 0.15533 0.15998 0.16272 0.16681 Beta virt. eigenvalues -- 0.16881 0.18615 0.18899 0.19918 0.19972 Beta virt. eigenvalues -- 0.20714 0.21000 0.21944 0.22033 0.22513 Beta virt. eigenvalues -- 0.23142 0.23583 0.23821 0.24576 0.24786 Beta virt. eigenvalues -- 0.25293 0.25944 0.26192 0.26725 0.27166 Beta virt. eigenvalues -- 0.27651 0.27876 0.28252 0.28693 0.30144 Beta virt. eigenvalues -- 0.30209 0.30850 0.31845 0.32154 0.32834 Beta virt. eigenvalues -- 0.33514 0.33611 0.33845 0.34136 0.35338 Beta virt. eigenvalues -- 0.36046 0.36220 0.36569 0.36798 0.37485 Beta virt. eigenvalues -- 0.38144 0.38280 0.38673 0.39242 0.39656 Beta virt. eigenvalues -- 0.40193 0.40309 0.41019 0.41029 0.41577 Beta virt. eigenvalues -- 0.41842 0.42665 0.43013 0.43385 0.44167 Beta virt. eigenvalues -- 0.44482 0.44937 0.45322 0.45974 0.46336 Beta virt. eigenvalues -- 0.46933 0.47451 0.48294 0.49019 0.49351 Beta virt. eigenvalues -- 0.50237 0.50987 0.51670 0.51878 0.52166 Beta virt. eigenvalues -- 0.52192 0.52900 0.53312 0.54679 0.55074 Beta virt. eigenvalues -- 0.55476 0.55872 0.57084 0.57331 0.57501 Beta virt. eigenvalues -- 0.58433 0.58866 0.59024 0.59522 0.59755 Beta virt. eigenvalues -- 0.61201 0.62200 0.62594 0.63016 0.63995 Beta virt. eigenvalues -- 0.64564 0.65386 0.66766 0.67087 0.68706 Beta virt. eigenvalues -- 0.69267 0.69456 0.70775 0.71029 0.71528 Beta virt. eigenvalues -- 0.73091 0.73741 0.74514 0.74965 0.75518 Beta virt. eigenvalues -- 0.76571 0.76847 0.77958 0.78537 0.78719 Beta virt. eigenvalues -- 0.79751 0.80306 0.81122 0.81747 0.82082 Beta virt. eigenvalues -- 0.82899 0.83082 0.84157 0.84487 0.85594 Beta virt. eigenvalues -- 0.86161 0.86620 0.87300 0.88199 0.88721 Beta virt. eigenvalues -- 0.89236 0.89427 0.90179 0.90929 0.91553 Beta virt. eigenvalues -- 0.92348 0.93149 0.93352 0.93687 0.94633 Beta virt. eigenvalues -- 0.95234 0.96067 0.96645 0.97078 0.97548 Beta virt. eigenvalues -- 0.98187 0.99282 0.99526 1.00073 1.00825 Beta virt. eigenvalues -- 1.01548 1.01794 1.02421 1.02578 1.03276 Beta virt. eigenvalues -- 1.04502 1.05255 1.05685 1.06428 1.07555 Beta virt. eigenvalues -- 1.07959 1.08875 1.09160 1.09734 1.10545 Beta virt. eigenvalues -- 1.11717 1.12258 1.12781 1.12980 1.14354 Beta virt. eigenvalues -- 1.15211 1.15901 1.16451 1.17195 1.17979 Beta virt. eigenvalues -- 1.18635 1.19072 1.20221 1.20802 1.21074 Beta virt. eigenvalues -- 1.22221 1.22578 1.23767 1.24376 1.24970 Beta virt. eigenvalues -- 1.25891 1.26844 1.27788 1.28383 1.28758 Beta virt. eigenvalues -- 1.29105 1.30930 1.31409 1.31926 1.32940 Beta virt. eigenvalues -- 1.33886 1.34574 1.35288 1.35567 1.35759 Beta virt. eigenvalues -- 1.37324 1.38873 1.40301 1.40413 1.41284 Beta virt. eigenvalues -- 1.41442 1.42859 1.44897 1.45621 1.46655 Beta virt. eigenvalues -- 1.46685 1.47061 1.48368 1.48781 1.49250 Beta virt. eigenvalues -- 1.50822 1.51487 1.52330 1.52542 1.52852 Beta virt. eigenvalues -- 1.54382 1.54670 1.56041 1.56879 1.57647 Beta virt. eigenvalues -- 1.58130 1.58514 1.59058 1.59380 1.60301 Beta virt. eigenvalues -- 1.60639 1.61153 1.61581 1.62458 1.63000 Beta virt. eigenvalues -- 1.64102 1.64542 1.64896 1.65988 1.67247 Beta virt. eigenvalues -- 1.68181 1.68520 1.69439 1.69641 1.70687 Beta virt. eigenvalues -- 1.71010 1.72873 1.73508 1.74243 1.75063 Beta virt. eigenvalues -- 1.76184 1.76454 1.77530 1.77977 1.79874 Beta virt. eigenvalues -- 1.80638 1.80779 1.82069 1.83773 1.84000 Beta virt. eigenvalues -- 1.85115 1.86207 1.86265 1.87071 1.88000 Beta virt. eigenvalues -- 1.88402 1.89328 1.91605 1.92151 1.93329 Beta virt. eigenvalues -- 1.94735 1.95551 1.96367 1.96834 1.98276 Beta virt. eigenvalues -- 2.00168 2.00500 2.01356 2.02872 2.03992 Beta virt. eigenvalues -- 2.06474 2.07233 2.08311 2.08644 2.09806 Beta virt. eigenvalues -- 2.10395 2.11383 2.11875 2.12575 2.13282 Beta virt. eigenvalues -- 2.13969 2.15317 2.16241 2.17475 2.18651 Beta virt. eigenvalues -- 2.18774 2.20628 2.21313 2.22222 2.24003 Beta virt. eigenvalues -- 2.24969 2.26285 2.27551 2.28304 2.28781 Beta virt. eigenvalues -- 2.29675 2.31249 2.32139 2.33600 2.34054 Beta virt. eigenvalues -- 2.35180 2.36803 2.38122 2.39632 2.39898 Beta virt. eigenvalues -- 2.42227 2.44081 2.45007 2.48120 2.48620 Beta virt. eigenvalues -- 2.49140 2.51293 2.53661 2.55135 2.56920 Beta virt. eigenvalues -- 2.57628 2.59843 2.60440 2.62276 2.63374 Beta virt. eigenvalues -- 2.64399 2.65540 2.68069 2.69648 2.70281 Beta virt. eigenvalues -- 2.74049 2.76304 2.77689 2.78561 2.81157 Beta virt. eigenvalues -- 2.82188 2.84614 2.85112 2.86649 2.87844 Beta virt. eigenvalues -- 2.90511 2.92035 2.94200 2.96581 2.99133 Beta virt. eigenvalues -- 3.01872 3.02837 3.04017 3.05317 3.07086 Beta virt. eigenvalues -- 3.10766 3.13219 3.13411 3.15939 3.18476 Beta virt. eigenvalues -- 3.19305 3.22919 3.24439 3.26169 3.26590 Beta virt. eigenvalues -- 3.27456 3.28770 3.29051 3.30856 3.32286 Beta virt. eigenvalues -- 3.34418 3.34852 3.37914 3.38867 3.40964 Beta virt. eigenvalues -- 3.41491 3.42697 3.44920 3.45768 3.46971 Beta virt. eigenvalues -- 3.47292 3.48860 3.49348 3.50133 3.51941 Beta virt. eigenvalues -- 3.53784 3.55457 3.56602 3.57570 3.59847 Beta virt. eigenvalues -- 3.60068 3.60798 3.62107 3.63763 3.64278 Beta virt. eigenvalues -- 3.66412 3.67337 3.68848 3.69662 3.70519 Beta virt. eigenvalues -- 3.72343 3.73113 3.74956 3.76219 3.76973 Beta virt. eigenvalues -- 3.77948 3.79782 3.79990 3.81816 3.83433 Beta virt. eigenvalues -- 3.85583 3.85918 3.87480 3.88386 3.91927 Beta virt. eigenvalues -- 3.92689 3.93740 3.95323 3.97237 3.98262 Beta virt. eigenvalues -- 3.99302 4.00869 4.01124 4.03313 4.04262 Beta virt. eigenvalues -- 4.04612 4.05533 4.07694 4.07985 4.09831 Beta virt. eigenvalues -- 4.10204 4.10956 4.11091 4.14024 4.15128 Beta virt. eigenvalues -- 4.16906 4.18120 4.20412 4.21775 4.23545 Beta virt. eigenvalues -- 4.25959 4.26544 4.27522 4.28588 4.31006 Beta virt. eigenvalues -- 4.32344 4.33853 4.35489 4.37441 4.38426 Beta virt. eigenvalues -- 4.40475 4.42218 4.44452 4.46336 4.48040 Beta virt. eigenvalues -- 4.48966 4.51625 4.52329 4.53337 4.54128 Beta virt. eigenvalues -- 4.56947 4.58149 4.60340 4.61177 4.61896 Beta virt. eigenvalues -- 4.62931 4.63126 4.64485 4.65726 4.67930 Beta virt. eigenvalues -- 4.68692 4.69453 4.73413 4.76036 4.77364 Beta virt. eigenvalues -- 4.78049 4.81477 4.82037 4.83060 4.84595 Beta virt. eigenvalues -- 4.88211 4.88757 4.89919 4.91988 4.93455 Beta virt. eigenvalues -- 4.94709 4.95703 4.97096 4.98934 5.01096 Beta virt. eigenvalues -- 5.03128 5.04672 5.06024 5.07158 5.08424 Beta virt. eigenvalues -- 5.08765 5.10311 5.12677 5.14099 5.17563 Beta virt. eigenvalues -- 5.18193 5.18653 5.20382 5.21188 5.22464 Beta virt. eigenvalues -- 5.25263 5.25619 5.27471 5.29891 5.31303 Beta virt. eigenvalues -- 5.32960 5.37411 5.38038 5.40417 5.42985 Beta virt. eigenvalues -- 5.43960 5.46743 5.48061 5.50492 5.53558 Beta virt. eigenvalues -- 5.56306 5.57222 5.59875 5.63082 5.63912 Beta virt. eigenvalues -- 5.65589 5.73379 5.76680 5.79882 5.82593 Beta virt. eigenvalues -- 5.86312 5.89868 5.90856 5.92317 5.94618 Beta virt. eigenvalues -- 5.96837 5.98890 6.00298 6.02268 6.03257 Beta virt. eigenvalues -- 6.06036 6.17083 6.22641 6.23884 6.27834 Beta virt. eigenvalues -- 6.32050 6.35541 6.36356 6.41795 6.44265 Beta virt. eigenvalues -- 6.46887 6.48799 6.50117 6.51206 6.53525 Beta virt. eigenvalues -- 6.55783 6.57352 6.58652 6.60813 6.61283 Beta virt. eigenvalues -- 6.63930 6.65963 6.69821 6.72449 6.77155 Beta virt. eigenvalues -- 6.78824 6.82698 6.85886 6.88784 6.90990 Beta virt. eigenvalues -- 6.92320 6.94964 6.95911 6.98273 6.98957 Beta virt. eigenvalues -- 7.02642 7.05479 7.10213 7.12604 7.14831 Beta virt. eigenvalues -- 7.17103 7.19126 7.21623 7.25631 7.32089 Beta virt. eigenvalues -- 7.33744 7.39946 7.44721 7.50302 7.64819 Beta virt. eigenvalues -- 7.74116 7.77216 7.84241 7.93979 8.15952 Beta virt. eigenvalues -- 8.31289 8.37809 13.56955 14.97976 15.28224 Beta virt. eigenvalues -- 15.60790 17.09505 17.32968 17.58867 17.98503 Beta virt. eigenvalues -- 18.84721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.359677 0.348488 -0.016174 -0.006798 0.011979 -0.001226 2 C 0.348488 6.059704 0.372925 0.438010 -0.156423 -0.099843 3 H -0.016174 0.372925 0.383749 0.010744 -0.045519 -0.002290 4 H -0.006798 0.438010 0.010744 0.371365 -0.015292 -0.026029 5 C 0.011979 -0.156423 -0.045519 -0.015292 6.530209 0.210578 6 H -0.001226 -0.099843 -0.002290 -0.026029 0.210578 0.599713 7 C 0.001756 -0.003397 -0.033655 -0.008402 -0.256453 -0.035603 8 H 0.005978 0.008825 -0.004787 -0.001216 -0.147103 -0.049336 9 C 0.011260 -0.024110 0.001479 0.000886 0.053891 0.003616 10 H 0.000860 -0.006942 -0.002061 -0.003241 -0.044501 0.004284 11 H 0.002155 -0.000708 0.001252 0.001301 -0.000814 -0.014980 12 C -0.001787 0.003790 0.003137 0.000537 -0.021421 0.005949 13 H -0.000272 -0.000437 -0.000019 0.000018 0.009245 0.001169 14 H -0.000541 -0.000540 0.000228 0.000076 0.009219 0.000659 15 H -0.000196 0.000094 0.000192 0.000020 -0.002338 -0.000019 16 O -0.005890 0.033656 0.010622 0.001174 -0.335532 0.024985 17 O -0.003159 0.003972 0.018870 0.003957 -0.078784 -0.004982 18 O 0.003612 0.002030 0.009869 0.001009 0.020962 0.003944 19 O -0.000427 -0.007897 0.000244 -0.000454 -0.015400 0.000159 20 H -0.000530 0.010280 0.003352 0.001364 0.001166 -0.001649 7 8 9 10 11 12 1 H 0.001756 0.005978 0.011260 0.000860 0.002155 -0.001787 2 C -0.003397 0.008825 -0.024110 -0.006942 -0.000708 0.003790 3 H -0.033655 -0.004787 0.001479 -0.002061 0.001252 0.003137 4 H -0.008402 -0.001216 0.000886 -0.003241 0.001301 0.000537 5 C -0.256453 -0.147103 0.053891 -0.044501 -0.000814 -0.021421 6 H -0.035603 -0.049336 0.003616 0.004284 -0.014980 0.005949 7 C 5.393003 0.420946 -0.078680 -0.019220 -0.028840 0.043709 8 H 0.420946 0.573028 -0.048547 0.006269 -0.002384 -0.021703 9 C -0.078680 -0.048547 5.804263 0.424281 0.429144 -0.039320 10 H -0.019220 0.006269 0.424281 0.460376 -0.030035 -0.034884 11 H -0.028840 -0.002384 0.429144 -0.030035 0.379582 -0.021794 12 C 0.043709 -0.021703 -0.039320 -0.034884 -0.021794 5.911526 13 H -0.011624 -0.008250 0.005666 -0.001640 -0.004568 0.393779 14 H -0.022332 -0.004727 0.017751 -0.004199 -0.000796 0.365596 15 H -0.002492 0.000354 -0.028619 0.001678 -0.000406 0.425804 16 O 0.076294 0.048671 -0.008900 0.003934 0.001192 -0.003625 17 O 0.001468 -0.016718 0.002017 -0.000360 -0.000085 0.004095 18 O -0.094631 -0.125034 0.075369 0.021691 -0.004409 -0.020732 19 O -0.053320 0.019232 -0.019657 -0.004989 0.000782 0.006958 20 H -0.023522 -0.003038 0.004747 -0.000753 0.000624 0.000275 13 14 15 16 17 18 1 H -0.000272 -0.000541 -0.000196 -0.005890 -0.003159 0.003612 2 C -0.000437 -0.000540 0.000094 0.033656 0.003972 0.002030 3 H -0.000019 0.000228 0.000192 0.010622 0.018870 0.009869 4 H 0.000018 0.000076 0.000020 0.001174 0.003957 0.001009 5 C 0.009245 0.009219 -0.002338 -0.335532 -0.078784 0.020962 6 H 0.001169 0.000659 -0.000019 0.024985 -0.004982 0.003944 7 C -0.011624 -0.022332 -0.002492 0.076294 0.001468 -0.094631 8 H -0.008250 -0.004727 0.000354 0.048671 -0.016718 -0.125034 9 C 0.005666 0.017751 -0.028619 -0.008900 0.002017 0.075369 10 H -0.001640 -0.004199 0.001678 0.003934 -0.000360 0.021691 11 H -0.004568 -0.000796 -0.000406 0.001192 -0.000085 -0.004409 12 C 0.393779 0.365596 0.425804 -0.003625 0.004095 -0.020732 13 H 0.360125 0.013276 -0.000574 -0.000349 0.000275 -0.002415 14 H 0.013276 0.340580 -0.008292 -0.000255 0.000349 -0.013493 15 H -0.000574 -0.008292 0.359500 0.000030 0.000124 0.004103 16 O -0.000349 -0.000255 0.000030 8.634007 -0.227265 0.011821 17 O 0.000275 0.000349 0.000124 -0.227265 8.703216 -0.005214 18 O -0.002415 -0.013493 0.004103 0.011821 -0.005214 8.771953 19 O -0.003363 0.003522 -0.000231 -0.004699 -0.017559 -0.175361 20 H -0.000011 0.000195 -0.000076 0.005498 -0.013374 0.038409 19 20 1 H -0.000427 -0.000530 2 C -0.007897 0.010280 3 H 0.000244 0.003352 4 H -0.000454 0.001364 5 C -0.015400 0.001166 6 H 0.000159 -0.001649 7 C -0.053320 -0.023522 8 H 0.019232 -0.003038 9 C -0.019657 0.004747 10 H -0.004989 -0.000753 11 H 0.000782 0.000624 12 C 0.006958 0.000275 13 H -0.003363 -0.000011 14 H 0.003522 0.000195 15 H -0.000231 -0.000076 16 O -0.004699 0.005498 17 O -0.017559 -0.013374 18 O -0.175361 0.038409 19 O 8.533097 0.173070 20 H 0.173070 0.518754 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005553 0.000807 -0.004339 -0.006998 0.004004 0.002672 2 C 0.000807 0.006875 0.000968 -0.001242 0.006263 -0.000683 3 H -0.004339 0.000968 0.005566 0.004804 -0.003170 -0.001915 4 H -0.006998 -0.001242 0.004804 0.009522 -0.005306 -0.001721 5 C 0.004004 0.006263 -0.003170 -0.005306 -0.018198 0.001548 6 H 0.002672 -0.000683 -0.001915 -0.001721 0.001548 -0.005195 7 C -0.008281 0.004743 0.005668 0.004915 0.000138 -0.000677 8 H 0.000499 0.000570 -0.001060 -0.000466 -0.004755 0.002526 9 C 0.002302 -0.002958 -0.002135 -0.001303 -0.000411 -0.000031 10 H 0.001884 -0.000898 -0.001381 -0.000733 -0.000420 0.000761 11 H -0.000595 -0.000277 0.000407 0.000178 0.000693 0.000017 12 C -0.000325 -0.000086 0.000341 0.000226 0.000429 -0.000868 13 H -0.000028 -0.000014 0.000040 0.000013 0.000360 0.000066 14 H -0.000043 -0.000032 0.000082 0.000033 0.000148 -0.000060 15 H -0.000018 0.000031 0.000015 0.000013 -0.000076 -0.000054 16 O -0.002254 0.000470 0.004123 0.005063 -0.025319 0.003166 17 O 0.003239 -0.009166 -0.009435 -0.006293 0.034958 0.000460 18 O 0.001194 -0.000405 -0.001480 -0.000708 -0.002248 0.000602 19 O 0.000234 -0.000598 -0.000438 -0.000148 -0.000821 -0.000061 20 H 0.000061 -0.000006 -0.000125 -0.000104 0.001013 0.000216 7 8 9 10 11 12 1 H -0.008281 0.000499 0.002302 0.001884 -0.000595 -0.000325 2 C 0.004743 0.000570 -0.002958 -0.000898 -0.000277 -0.000086 3 H 0.005668 -0.001060 -0.002135 -0.001381 0.000407 0.000341 4 H 0.004915 -0.000466 -0.001303 -0.000733 0.000178 0.000226 5 C 0.000138 -0.004755 -0.000411 -0.000420 0.000693 0.000429 6 H -0.000677 0.002526 -0.000031 0.000761 0.000017 -0.000868 7 C 0.036719 -0.019024 0.004325 -0.002075 -0.000482 0.003392 8 H -0.019024 0.019203 -0.001094 0.003361 -0.003795 -0.002542 9 C 0.004325 -0.001094 0.001761 -0.002364 0.000781 -0.001025 10 H -0.002075 0.003361 -0.002364 0.007338 -0.005183 -0.001616 11 H -0.000482 -0.003795 0.000781 -0.005183 0.005720 0.002483 12 C 0.003392 -0.002542 -0.001025 -0.001616 0.002483 -0.000402 13 H -0.000325 -0.001618 0.000063 -0.000635 0.000621 0.001085 14 H 0.001174 0.000047 -0.000353 -0.000229 0.000114 -0.000242 15 H -0.000761 -0.000372 0.000522 -0.000374 0.000437 0.000540 16 O -0.015268 0.013881 0.000192 0.000435 -0.000661 -0.000763 17 O 0.007472 -0.008817 -0.000671 -0.000178 0.000122 0.000463 18 O -0.005712 0.003986 0.001147 0.002178 -0.001008 -0.000881 19 O -0.000155 0.001113 -0.000107 -0.000135 0.000054 -0.000071 20 H -0.001505 0.000485 0.000143 0.000095 -0.000049 -0.000073 13 14 15 16 17 18 1 H -0.000028 -0.000043 -0.000018 -0.002254 0.003239 0.001194 2 C -0.000014 -0.000032 0.000031 0.000470 -0.009166 -0.000405 3 H 0.000040 0.000082 0.000015 0.004123 -0.009435 -0.001480 4 H 0.000013 0.000033 0.000013 0.005063 -0.006293 -0.000708 5 C 0.000360 0.000148 -0.000076 -0.025319 0.034958 -0.002248 6 H 0.000066 -0.000060 -0.000054 0.003166 0.000460 0.000602 7 C -0.000325 0.001174 -0.000761 -0.015268 0.007472 -0.005712 8 H -0.001618 0.000047 -0.000372 0.013881 -0.008817 0.003986 9 C 0.000063 -0.000353 0.000522 0.000192 -0.000671 0.001147 10 H -0.000635 -0.000229 -0.000374 0.000435 -0.000178 0.002178 11 H 0.000621 0.000114 0.000437 -0.000661 0.000122 -0.001008 12 C 0.001085 -0.000242 0.000540 -0.000763 0.000463 -0.000881 13 H 0.001000 -0.000144 -0.000183 -0.000267 0.000066 -0.000249 14 H -0.000144 -0.000195 0.000036 -0.000120 0.000097 -0.000220 15 H -0.000183 0.000036 0.000504 -0.000022 0.000016 -0.000106 16 O -0.000267 -0.000120 -0.000022 0.481467 -0.155735 0.002623 17 O 0.000066 0.000097 0.000016 -0.155735 0.830814 -0.000419 18 O -0.000249 -0.000220 -0.000106 0.002623 -0.000419 0.002105 19 O 0.000069 -0.000033 0.000016 0.001545 -0.002802 0.001093 20 H -0.000027 -0.000004 0.000000 0.000196 -0.003268 -0.000135 19 20 1 H 0.000234 0.000061 2 C -0.000598 -0.000006 3 H -0.000438 -0.000125 4 H -0.000148 -0.000104 5 C -0.000821 0.001013 6 H -0.000061 0.000216 7 C -0.000155 -0.001505 8 H 0.001113 0.000485 9 C -0.000107 0.000143 10 H -0.000135 0.000095 11 H 0.000054 -0.000049 12 C -0.000071 -0.000073 13 H 0.000069 -0.000027 14 H -0.000033 -0.000004 15 H 0.000016 0.000000 16 O 0.001545 0.000196 17 O -0.002802 -0.003268 18 O 0.001093 -0.000135 19 O 0.006124 0.000840 20 H 0.000840 -0.003083 Mulliken charges and spin densities: 1 2 1 H 0.291235 -0.000435 2 C -0.981478 0.004362 3 H 0.287841 -0.003464 4 H 0.230971 -0.000254 5 C 0.272331 -0.011170 6 H 0.380900 0.000768 7 C 0.734994 0.014282 8 H 0.349541 0.002128 9 C -0.586533 -0.001217 10 H 0.229451 -0.000170 11 H 0.293784 -0.000424 12 C -0.999890 0.000065 13 H 0.249969 -0.000107 14 H 0.303725 0.000054 15 H 0.251344 0.000163 16 O -0.265370 0.312755 17 O -0.370843 0.680921 18 O -0.523484 0.001354 19 O -0.433707 0.005719 20 H 0.285218 -0.005330 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.171431 0.000210 5 C 0.653231 -0.010402 7 C 1.084536 0.016410 9 C -0.063299 -0.001811 12 C -0.194852 0.000175 16 O -0.265370 0.312755 17 O -0.370843 0.680921 18 O -0.523484 0.001354 19 O -0.148489 0.000389 Electronic spatial extent (au): = 1354.8123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0721 Y= -3.3856 Z= -0.2953 Tot= 3.5636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7822 YY= -55.5037 ZZ= -55.1610 XY= 1.0622 XZ= 3.5336 YZ= -0.9537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9666 YY= 0.3120 ZZ= 0.6546 XY= 1.0622 XZ= 3.5336 YZ= -0.9537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3444 YYY= -0.1186 ZZZ= -1.5123 XYY= 11.8497 XXY= 0.7078 XXZ= 6.6070 XZZ= 3.5356 YZZ= 1.4155 YYZ= -1.3856 XYZ= 1.9655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.7760 YYYY= -479.2160 ZZZZ= -207.8698 XXXY= -1.5284 XXXZ= 1.3518 YYYX= 12.7057 YYYZ= 5.0408 ZZZX= -5.3888 ZZZY= 3.2510 XXYY= -239.2141 XXZZ= -211.9136 YYZZ= -110.8873 XXYZ= 2.7882 YYXZ= -0.5262 ZZXY= 2.3051 N-N= 5.069209951649D+02 E-N=-2.180374359931D+03 KE= 4.946809631825D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00043 -1.94388 -0.69362 -0.64841 2 C(13) 0.00351 3.94911 1.40914 1.31728 3 H(1) -0.00004 -0.16494 -0.05885 -0.05502 4 H(1) -0.00029 -1.29633 -0.46256 -0.43241 5 C(13) -0.00952 -10.70644 -3.82032 -3.57128 6 H(1) -0.00037 -1.66354 -0.59359 -0.55490 7 C(13) 0.01033 11.61088 4.14305 3.87297 8 H(1) -0.00029 -1.28261 -0.45767 -0.42783 9 C(13) -0.00034 -0.38646 -0.13790 -0.12891 10 H(1) 0.00000 -0.01383 -0.00494 -0.00461 11 H(1) 0.00000 -0.01465 -0.00523 -0.00489 12 C(13) 0.00021 0.23918 0.08534 0.07978 13 H(1) 0.00000 -0.00250 -0.00089 -0.00083 14 H(1) -0.00001 -0.03189 -0.01138 -0.01064 15 H(1) 0.00005 0.23133 0.08254 0.07716 16 O(17) 0.04246 -25.73907 -9.18434 -8.58563 17 O(17) 0.04034 -24.45288 -8.72540 -8.15660 18 O(17) 0.00034 -0.20890 -0.07454 -0.06968 19 O(17) 0.00108 -0.65487 -0.23368 -0.21844 20 H(1) -0.00050 -2.23873 -0.79883 -0.74676 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000280 0.000181 0.000099 2 Atom -0.011093 -0.007479 0.018572 3 Atom -0.004662 -0.002396 0.007058 4 Atom -0.005173 0.005212 -0.000039 5 Atom 0.006013 -0.001890 -0.004123 6 Atom 0.003342 0.005366 -0.008708 7 Atom 0.021916 -0.008734 -0.013182 8 Atom 0.010169 -0.005339 -0.004830 9 Atom 0.003840 -0.001659 -0.002181 10 Atom 0.001942 -0.000992 -0.000950 11 Atom 0.002291 -0.000625 -0.001666 12 Atom 0.002321 -0.001113 -0.001209 13 Atom 0.001814 -0.000948 -0.000866 14 Atom 0.001740 -0.000860 -0.000880 15 Atom 0.001164 -0.000541 -0.000623 16 Atom 0.136089 0.125294 -0.261383 17 Atom 0.109722 0.272422 -0.382143 18 Atom 0.005510 -0.000635 -0.004875 19 Atom 0.017152 -0.003707 -0.013445 20 Atom 0.005848 0.001283 -0.007131 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003514 -0.002602 -0.003208 2 Atom 0.004684 -0.000142 -0.010236 3 Atom 0.003619 -0.005819 -0.005675 4 Atom 0.000270 -0.000284 -0.007708 5 Atom 0.008566 -0.006221 -0.004724 6 Atom 0.012192 0.001403 -0.000014 7 Atom -0.007325 -0.003375 0.000292 8 Atom -0.002284 0.003342 -0.000671 9 Atom 0.001920 -0.000765 -0.000241 10 Atom 0.001313 -0.001357 -0.000563 11 Atom 0.001978 0.000102 0.000087 12 Atom -0.000080 -0.000153 0.000022 13 Atom -0.000064 0.000451 -0.000024 14 Atom -0.000282 -0.000454 0.000093 15 Atom 0.000277 -0.000128 -0.000021 16 Atom -0.958274 0.725644 -0.798638 17 Atom -1.674176 1.296508 -1.387901 18 Atom -0.006504 -0.004780 0.000334 19 Atom -0.023906 -0.019724 0.011637 20 Atom -0.018190 -0.012438 0.013047 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.939 -0.692 -0.647 -0.6240 0.7523 0.2113 1 H(1) Bbb -0.0026 -1.390 -0.496 -0.464 0.5499 0.2306 0.8028 Bcc 0.0062 3.329 1.188 1.111 0.5552 0.6171 -0.5576 Baa -0.0155 -2.076 -0.741 -0.693 0.7126 -0.6726 -0.1993 2 C(13) Bbb -0.0067 -0.902 -0.322 -0.301 0.6997 0.6609 0.2714 Bcc 0.0222 2.979 1.063 0.994 -0.0508 -0.3328 0.9416 Baa -0.0076 -4.052 -1.446 -1.352 0.8924 -0.4059 0.1972 3 H(1) Bbb -0.0048 -2.581 -0.921 -0.861 0.2576 0.8170 0.5158 Bcc 0.0124 6.633 2.367 2.212 -0.3705 -0.4095 0.8337 Baa -0.0056 -2.972 -1.060 -0.991 0.1867 0.5682 0.8014 4 H(1) Bbb -0.0052 -2.758 -0.984 -0.920 0.9821 -0.1280 -0.1380 Bcc 0.0107 5.730 2.045 1.911 0.0242 0.8129 -0.5820 Baa -0.0079 -1.065 -0.380 -0.355 -0.1681 0.7437 0.6470 5 C(13) Bbb -0.0068 -0.910 -0.325 -0.303 0.6124 -0.4355 0.6598 Bcc 0.0147 1.975 0.705 0.659 0.7724 0.5072 -0.3823 Baa -0.0094 -5.036 -1.797 -1.680 -0.4290 0.3540 0.8311 6 H(1) Bbb -0.0072 -3.833 -1.368 -1.279 0.5970 -0.5793 0.5549 Bcc 0.0166 8.869 3.165 2.958 0.6779 0.7342 0.0372 Baa -0.0136 -1.819 -0.649 -0.607 0.1187 0.1207 0.9856 7 C(13) Bbb -0.0103 -1.386 -0.495 -0.462 0.2050 0.9682 -0.1433 Bcc 0.0239 3.205 1.143 1.069 0.9715 -0.2190 -0.0902 Baa -0.0058 -3.096 -1.105 -1.033 -0.0041 0.8163 0.5776 8 H(1) Bbb -0.0054 -2.891 -1.031 -0.964 -0.2513 -0.5599 0.7895 Bcc 0.0112 5.987 2.136 1.997 0.9679 -0.1419 0.2075 Baa -0.0023 -0.305 -0.109 -0.102 0.1148 0.0302 0.9929 9 C(13) Bbb -0.0023 -0.304 -0.108 -0.101 -0.2995 0.9541 0.0057 Bcc 0.0045 0.609 0.217 0.203 0.9472 0.2980 -0.1186 Baa -0.0015 -0.818 -0.292 -0.273 -0.0115 0.7333 0.6798 10 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 0.4855 -0.5902 0.6449 Bcc 0.0030 1.596 0.569 0.532 0.8742 0.3375 -0.3492 Baa -0.0017 -0.899 -0.321 -0.300 0.1882 -0.4242 0.8858 11 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 -0.4106 0.7853 0.4633 Bcc 0.0033 1.757 0.627 0.586 0.8922 0.4510 0.0264 Baa -0.0012 -0.163 -0.058 -0.055 0.0385 -0.1726 0.9842 12 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 0.0306 0.9847 0.1714 Bcc 0.0023 0.313 0.112 0.104 0.9988 -0.0235 -0.0432 Baa -0.0010 -0.512 -0.183 -0.171 -0.0716 0.8269 0.5577 13 H(1) Bbb -0.0009 -0.497 -0.177 -0.166 -0.1470 -0.5618 0.8141 Bcc 0.0019 1.008 0.360 0.336 0.9865 -0.0237 0.1618 Baa -0.0010 -0.522 -0.186 -0.174 0.1014 -0.4496 0.8874 14 H(1) Bbb -0.0009 -0.464 -0.165 -0.155 0.1706 0.8867 0.4298 Bcc 0.0018 0.986 0.352 0.329 0.9801 -0.1078 -0.1666 Baa -0.0006 -0.337 -0.120 -0.112 0.0678 0.0209 0.9975 15 H(1) Bbb -0.0006 -0.312 -0.111 -0.104 -0.1572 0.9875 -0.0100 Bcc 0.0012 0.649 0.232 0.217 0.9852 0.1561 -0.0702 Baa -0.8930 64.618 23.057 21.554 0.1441 0.6911 0.7082 16 O(17) Bbb -0.7928 57.365 20.469 19.135 0.7769 0.3642 -0.5135 Bcc 1.6858 -121.983 -43.527 -40.689 -0.6129 0.6243 -0.4844 Baa -1.4939 108.101 38.573 36.059 0.4710 0.7760 0.4195 17 O(17) Bbb -1.4558 105.342 37.589 35.138 -0.6487 -0.0175 0.7608 Bcc 2.9498 -213.443 -76.162 -71.197 -0.5977 0.6305 -0.4952 Baa -0.0077 0.555 0.198 0.185 0.4825 0.4089 0.7746 18 O(17) Bbb -0.0031 0.225 0.080 0.075 0.2657 0.7743 -0.5743 Bcc 0.0108 -0.781 -0.279 -0.260 0.8346 -0.4829 -0.2650 Baa -0.0231 1.672 0.597 0.558 0.4460 0.0128 0.8949 19 O(17) Bbb -0.0191 1.382 0.493 0.461 0.4436 0.8653 -0.2335 Bcc 0.0422 -3.054 -1.090 -1.019 0.7774 -0.5011 -0.3803 Baa -0.0167 -8.920 -3.183 -2.976 -0.1308 -0.6651 0.7352 20 H(1) Bbb -0.0138 -7.344 -2.621 -2.450 0.7338 0.4337 0.5229 Bcc 0.0305 16.265 5.804 5.425 0.6666 -0.6080 -0.4313 --------------------------------------------------------------------------------- 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 0.002278611 0.002330039 -0.001955509 2 6 -0.000767139 0.000421687 -0.001037523 3 1 -0.000967325 -0.002049570 -0.002675426 4 1 -0.003267213 0.002423637 -0.000026908 5 6 0.003972797 0.003163727 -0.001312605 6 1 -0.000079130 0.002321784 0.002550756 7 6 -0.000386146 0.002936801 0.004818173 8 1 0.000391937 -0.001891056 0.002587457 9 6 0.000986041 0.000474881 -0.000703978 10 1 0.000478107 0.001568851 -0.003297326 11 1 0.000154662 0.003390440 0.002392995 12 6 0.000638710 -0.000471738 -0.000004196 13 1 0.000654958 -0.001466336 0.003792051 14 1 0.000601910 -0.003120009 -0.002173402 15 1 0.003651480 0.002137310 -0.000571924 16 8 0.001945156 0.012504766 0.013510385 17 8 -0.009444711 -0.016645155 -0.009570642 18 8 0.006515191 0.007296887 -0.011010973 19 8 0.003521849 -0.016659813 0.006099448 20 1 -0.010879744 0.001332866 -0.001410853 ------------------------------------------------------------------- Cartesian Forces: Max 0.016659813 RMS 0.005286575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021353265 RMS 0.003933533 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00255 0.00337 0.00484 0.00572 Eigenvalues --- 0.00634 0.01261 0.03462 0.03478 0.04288 Eigenvalues --- 0.04489 0.04740 0.04786 0.05499 0.05556 Eigenvalues --- 0.05649 0.05810 0.07266 0.08022 0.08308 Eigenvalues --- 0.12191 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16374 0.17958 Eigenvalues --- 0.19815 0.20202 0.21916 0.25000 0.25000 Eigenvalues --- 0.28087 0.28641 0.29203 0.30243 0.33858 Eigenvalues --- 0.33947 0.34015 0.34043 0.34049 0.34135 Eigenvalues --- 0.34217 0.34253 0.34301 0.34342 0.34564 Eigenvalues --- 0.38246 0.40622 0.51264 0.61724 RFO step: Lambda=-3.83541117D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04013384 RMS(Int)= 0.00145584 Iteration 2 RMS(Cart)= 0.00145555 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06905 -0.00373 0.00000 -0.01078 -0.01078 2.05827 R2 2.06389 -0.00342 0.00000 -0.00977 -0.00977 2.05412 R3 2.06825 -0.00405 0.00000 -0.01166 -0.01166 2.05658 R4 2.87481 -0.00695 0.00000 -0.02270 -0.02270 2.85211 R5 2.06966 -0.00335 0.00000 -0.00968 -0.00968 2.05997 R6 2.91948 -0.00774 0.00000 -0.02720 -0.02720 2.89227 R7 2.80557 -0.00942 0.00000 -0.02735 -0.02735 2.77822 R8 2.07247 -0.00320 0.00000 -0.00928 -0.00928 2.06319 R9 2.90758 -0.00743 0.00000 -0.02560 -0.02560 2.88199 R10 2.70717 -0.01010 0.00000 -0.02462 -0.02462 2.68254 R11 2.07419 -0.00365 0.00000 -0.01063 -0.01063 2.06356 R12 2.07571 -0.00414 0.00000 -0.01210 -0.01210 2.06361 R13 2.89580 -0.00632 0.00000 -0.02137 -0.02137 2.87443 R14 2.07305 -0.00408 0.00000 -0.01186 -0.01186 2.06119 R15 2.06756 -0.00381 0.00000 -0.01099 -0.01099 2.05658 R16 2.07102 -0.00426 0.00000 -0.01234 -0.01234 2.05868 R17 2.49602 -0.02135 0.00000 -0.03438 -0.03438 2.46164 R18 2.74009 -0.01760 0.00000 -0.04557 -0.04557 2.69452 R19 1.85311 -0.01100 0.00000 -0.02129 -0.02129 1.83181 A1 1.89043 0.00069 0.00000 0.00280 0.00277 1.89320 A2 1.88992 0.00062 0.00000 0.00482 0.00482 1.89473 A3 1.91496 -0.00074 0.00000 -0.00473 -0.00474 1.91022 A4 1.90758 0.00065 0.00000 0.00435 0.00435 1.91193 A5 1.93600 -0.00094 0.00000 -0.00626 -0.00627 1.92973 A6 1.92404 -0.00022 0.00000 -0.00063 -0.00063 1.92341 A7 1.93705 0.00061 0.00000 0.00386 0.00383 1.94088 A8 2.02074 -0.00187 0.00000 -0.01303 -0.01305 2.00769 A9 1.91434 0.00052 0.00000 0.00040 0.00036 1.91470 A10 1.88557 0.00035 0.00000 0.00101 0.00100 1.88657 A11 1.73455 0.00013 0.00000 0.01094 0.01092 1.74548 A12 1.95031 0.00060 0.00000 0.00059 0.00055 1.95085 A13 1.90203 0.00025 0.00000 0.00153 0.00156 1.90359 A14 1.94242 -0.00102 0.00000 -0.00810 -0.00812 1.93429 A15 1.96824 -0.00036 0.00000 -0.00583 -0.00586 1.96238 A16 1.91590 0.00047 0.00000 0.00607 0.00606 1.92196 A17 1.88514 0.00019 0.00000 0.00715 0.00715 1.89229 A18 1.84862 0.00052 0.00000 -0.00014 -0.00021 1.84841 A19 1.90017 0.00010 0.00000 -0.00277 -0.00277 1.89740 A20 1.89463 0.00034 0.00000 0.00074 0.00075 1.89539 A21 1.96744 -0.00142 0.00000 -0.00756 -0.00757 1.95987 A22 1.86331 -0.00010 0.00000 0.00345 0.00343 1.86674 A23 1.91648 0.00061 0.00000 0.00278 0.00275 1.91923 A24 1.91872 0.00054 0.00000 0.00388 0.00387 1.92259 A25 1.94007 -0.00062 0.00000 -0.00406 -0.00406 1.93600 A26 1.93593 -0.00058 0.00000 -0.00396 -0.00396 1.93197 A27 1.92925 -0.00008 0.00000 0.00022 0.00022 1.92947 A28 1.88562 0.00049 0.00000 0.00169 0.00168 1.88730 A29 1.88189 0.00046 0.00000 0.00358 0.00358 1.88547 A30 1.88917 0.00040 0.00000 0.00293 0.00293 1.89210 A31 1.99304 -0.00331 0.00000 -0.01305 -0.01305 1.97999 A32 1.91950 -0.00343 0.00000 -0.01352 -0.01352 1.90598 A33 1.76485 -0.00161 0.00000 -0.00985 -0.00985 1.75501 D1 -1.08679 0.00025 0.00000 0.00192 0.00193 -1.08485 D2 1.07057 -0.00023 0.00000 -0.00368 -0.00368 1.06689 D3 -2.98611 -0.00048 0.00000 -0.01323 -0.01321 -2.99932 D4 3.10845 0.00047 0.00000 0.00543 0.00543 3.11388 D5 -1.01738 -0.00001 0.00000 -0.00016 -0.00018 -1.01757 D6 1.20912 -0.00027 0.00000 -0.00971 -0.00971 1.19941 D7 0.99308 0.00041 0.00000 0.00452 0.00452 0.99761 D8 -3.13275 -0.00006 0.00000 -0.00107 -0.00109 -3.13384 D9 -0.90624 -0.00032 0.00000 -0.01062 -0.01062 -0.91686 D10 2.85341 -0.00001 0.00000 -0.00378 -0.00378 2.84963 D11 -1.31449 0.00009 0.00000 -0.00036 -0.00037 -1.31486 D12 0.76021 -0.00019 0.00000 -0.01011 -0.01009 0.75012 D13 -1.24575 -0.00028 0.00000 -0.00743 -0.00743 -1.25318 D14 0.86953 -0.00019 0.00000 -0.00401 -0.00402 0.86551 D15 2.94423 -0.00047 0.00000 -0.01376 -0.01374 2.93049 D16 0.64492 0.00033 0.00000 0.00625 0.00624 0.65116 D17 2.76020 0.00043 0.00000 0.00968 0.00965 2.76986 D18 -1.44829 0.00015 0.00000 -0.00007 -0.00006 -1.44835 D19 -1.03570 0.00107 0.00000 0.03192 0.03194 -1.00376 D20 -3.06723 0.00013 0.00000 0.02218 0.02218 -3.04505 D21 1.22955 -0.00054 0.00000 0.01526 0.01524 1.24479 D22 1.20198 -0.00018 0.00000 -0.00716 -0.00716 1.19482 D23 -0.82017 -0.00030 0.00000 -0.01016 -0.01015 -0.83032 D24 -2.95015 -0.00028 0.00000 -0.01062 -0.01061 -2.96076 D25 -2.97405 -0.00022 0.00000 -0.00645 -0.00647 -2.98052 D26 1.28698 -0.00034 0.00000 -0.00945 -0.00946 1.27752 D27 -0.84300 -0.00032 0.00000 -0.00992 -0.00992 -0.85292 D28 -0.94298 0.00053 0.00000 0.00487 0.00487 -0.93812 D29 -2.96513 0.00040 0.00000 0.00187 0.00188 -2.96326 D30 1.18807 0.00042 0.00000 0.00141 0.00141 1.18948 D31 1.61768 0.00021 0.00000 -0.00898 -0.00898 1.60870 D32 -0.48523 -0.00001 0.00000 -0.01211 -0.01210 -0.49733 D33 -2.53699 -0.00092 0.00000 -0.02259 -0.02260 -2.55959 D34 1.07907 0.00000 0.00000 0.00162 0.00162 1.08069 D35 -1.01928 0.00019 0.00000 0.00484 0.00484 -1.01444 D36 -3.11492 0.00011 0.00000 0.00361 0.00361 -3.11131 D37 -3.08228 -0.00042 0.00000 -0.00509 -0.00509 -3.08738 D38 1.10256 -0.00023 0.00000 -0.00186 -0.00187 1.10068 D39 -0.99308 -0.00030 0.00000 -0.00309 -0.00310 -0.99618 D40 -1.03727 0.00015 0.00000 0.00304 0.00305 -1.03422 D41 -3.13562 0.00034 0.00000 0.00627 0.00627 -3.12934 D42 1.05193 0.00026 0.00000 0.00504 0.00505 1.05697 D43 -1.44495 0.00123 0.00000 0.12138 0.12138 -1.32357 Item Value Threshold Converged? Maximum Force 0.021353 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.192323 0.001800 NO RMS Displacement 0.039844 0.001200 NO Predicted change in Energy=-1.972634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.301650 -2.065842 1.491515 2 6 0 1.110405 -1.475365 1.063048 3 1 0 1.327701 -0.649600 1.735692 4 1 0 1.989926 -2.109372 0.968871 5 6 0 0.692343 -0.959279 -0.292231 6 1 0 0.498684 -1.779321 -0.983842 7 6 0 -0.533527 -0.042918 -0.286331 8 1 0 -0.575011 0.503383 -1.230704 9 6 0 -1.812747 -0.849813 -0.090397 10 1 0 -1.821082 -1.252286 0.924681 11 1 0 -1.793845 -1.703358 -0.771281 12 6 0 -3.062756 -0.016593 -0.328979 13 1 0 -3.097452 0.348345 -1.356266 14 1 0 -3.084318 0.843826 0.337052 15 1 0 -3.958242 -0.611213 -0.151965 16 8 0 1.841261 -0.328942 -0.958614 17 8 0 2.368531 0.644524 -0.272154 18 8 0 -0.500989 0.898660 0.775491 19 8 0 0.113293 2.101134 0.317407 20 1 0 1.044819 1.833077 0.310232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089189 0.000000 3 H 1.765827 1.086994 0.000000 4 H 1.767860 1.088297 1.776933 0.000000 5 C 2.135152 1.509272 2.147569 2.144018 0.000000 6 H 2.499662 2.157858 3.059314 2.479077 1.090091 7 C 2.819659 2.564223 2.814393 3.494793 1.530526 8 H 3.844468 3.466608 3.707990 4.271244 2.150883 9 C 2.907206 3.204149 3.638283 4.143533 2.515591 10 H 2.342896 2.943217 3.306933 3.906448 2.807852 11 H 3.105277 3.442589 4.139973 4.184484 2.638992 12 C 4.339683 4.634764 4.892819 5.620831 3.871793 13 H 5.048965 5.185081 5.489816 6.109668 4.147842 14 H 4.611261 4.847827 4.863376 5.904958 4.232063 15 H 4.792040 5.283389 5.613013 6.235500 4.665701 16 O 3.374961 2.436299 2.761494 2.628161 1.470171 17 O 3.837787 2.803493 2.605672 3.044245 2.319954 18 O 3.153600 2.883623 2.581319 3.910283 2.452756 19 O 4.333324 3.787026 3.324584 4.655590 3.173812 20 H 4.141172 3.393645 2.876742 4.107303 2.878272 6 7 8 9 10 6 H 0.000000 7 C 2.137071 0.000000 8 H 2.534660 1.091791 0.000000 9 C 2.646685 1.525081 2.159498 0.000000 10 H 3.049842 2.141710 3.046433 1.091988 0.000000 11 H 2.303615 2.140243 2.562486 1.092017 1.755134 12 C 4.027395 2.529726 2.696731 1.521085 2.154149 13 H 4.194979 2.805630 2.530318 2.165288 3.064940 14 H 4.632878 2.771544 2.978319 2.160559 2.516895 15 H 4.681953 3.474146 3.721862 2.159599 2.477417 16 O 1.976551 2.484631 2.570052 3.791686 4.220441 17 O 3.142905 2.982401 3.098899 4.444003 4.752174 18 O 3.356513 1.419540 2.046104 2.351091 2.528136 19 O 4.110925 2.319447 2.328780 3.547396 3.918675 20 H 3.875863 2.523177 2.601234 3.940062 4.255632 11 12 13 14 15 11 H 0.000000 12 C 2.156604 0.000000 13 H 2.500216 1.090735 0.000000 14 H 3.062983 1.088293 1.764369 0.000000 15 H 2.502188 1.089405 1.764101 1.766358 0.000000 16 O 3.890773 4.954128 5.000773 5.226420 5.862133 17 O 4.804898 5.471670 5.580321 5.490393 6.451308 18 O 3.291577 2.936016 3.404240 2.620844 3.884905 19 O 4.392787 3.871675 4.022727 3.435975 4.914726 20 H 4.661980 4.549950 4.705322 4.246070 5.587379 16 17 18 19 20 16 O 0.000000 17 O 1.302642 0.000000 18 O 3.162320 3.065337 0.000000 19 O 3.243358 2.748707 1.425878 0.000000 20 H 2.630326 1.871909 1.865241 0.969354 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.296695 -2.055039 1.496911 2 6 0 1.107738 -1.471962 1.062672 3 1 0 1.331172 -0.642945 1.729278 4 1 0 1.983498 -2.111483 0.970753 5 6 0 0.689441 -0.962619 -0.295084 6 1 0 0.489631 -1.786172 -0.980748 7 6 0 -0.531293 -0.039413 -0.292548 8 1 0 -0.571907 0.500788 -1.240462 9 6 0 -1.814531 -0.837828 -0.088324 10 1 0 -1.822773 -1.233456 0.929443 11 1 0 -1.801945 -1.695996 -0.763519 12 6 0 -3.060428 0.000742 -0.329652 13 1 0 -3.095453 0.358994 -1.359279 14 1 0 -3.075670 0.865700 0.330649 15 1 0 -3.958801 -0.587675 -0.146637 16 8 0 1.840315 -0.343172 -0.968269 17 8 0 2.374570 0.631902 -0.289536 18 8 0 -0.491075 0.909045 0.762869 19 8 0 0.128836 2.104983 0.295356 20 1 0 1.058837 1.831690 0.287870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3463334 1.1784059 0.9491343 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 513.3197900324 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 = 513.3072812953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000573 0.000321 0.002519 Ang= 0.30 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) = -497.862299273 A.U. after 17 cycles NFock= 17 Conv=0.36D-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 0.000369020 0.000054068 0.000086363 2 6 0.000061518 -0.000820759 0.000757158 3 1 -0.000101449 -0.000291787 0.000001584 4 1 -0.000038454 -0.000156775 0.000297895 5 6 0.002431101 -0.000386473 -0.002873210 6 1 -0.000268593 -0.000257453 0.000279197 7 6 -0.001868989 -0.000237863 0.003922007 8 1 -0.000470731 0.000146176 -0.000241664 9 6 -0.000204480 -0.000608008 -0.001100305 10 1 -0.000030036 -0.000034184 -0.000094033 11 1 -0.000305115 -0.000123517 0.000168724 12 6 -0.000557977 -0.000399294 0.000104224 13 1 -0.000088405 0.000043779 0.000012154 14 1 -0.000103434 0.000030318 -0.000064574 15 1 -0.000196257 0.000327154 -0.000052407 16 8 0.001193153 0.002859663 0.004179247 17 8 -0.000356774 -0.003261433 -0.004275498 18 8 0.000328391 0.003158667 -0.004551824 19 8 -0.001113056 -0.003002915 0.002301492 20 1 0.001320567 0.002960637 0.001143471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004551824 RMS 0.001592080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010158605 RMS 0.001640596 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= -1.56D-03 DEPred=-1.97D-03 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0823D-01 Trust test= 7.88D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00255 0.00337 0.00484 0.00571 Eigenvalues --- 0.00787 0.01264 0.03522 0.03587 0.04343 Eigenvalues --- 0.04583 0.04799 0.04826 0.05540 0.05568 Eigenvalues --- 0.05691 0.05849 0.07248 0.07909 0.08237 Eigenvalues --- 0.12129 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16151 0.16271 0.17711 Eigenvalues --- 0.19501 0.20020 0.21887 0.23133 0.25028 Eigenvalues --- 0.28210 0.28932 0.29715 0.31182 0.33871 Eigenvalues --- 0.33951 0.34015 0.34048 0.34115 0.34195 Eigenvalues --- 0.34232 0.34284 0.34331 0.34537 0.35911 Eigenvalues --- 0.38685 0.42480 0.51095 0.57454 RFO step: Lambda=-2.10979982D-03 EMin= 2.28188442D-03 Quartic linear search produced a step of -0.17015. Iteration 1 RMS(Cart)= 0.08768148 RMS(Int)= 0.01134516 Iteration 2 RMS(Cart)= 0.01771949 RMS(Int)= 0.00094837 Iteration 3 RMS(Cart)= 0.00094856 RMS(Int)= 0.00002895 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002891 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 -0.00027 0.00183 -0.00901 -0.00718 2.05109 R2 2.05412 -0.00024 0.00166 -0.00816 -0.00650 2.04762 R3 2.05658 0.00003 0.00198 -0.00896 -0.00697 2.04961 R4 2.85211 0.00152 0.00386 -0.01340 -0.00954 2.84257 R5 2.05997 0.00007 0.00165 -0.00735 -0.00570 2.05427 R6 2.89227 0.00400 0.00463 -0.00923 -0.00460 2.88767 R7 2.77822 0.00052 0.00465 -0.01992 -0.01526 2.76296 R8 2.06319 0.00030 0.00158 -0.00646 -0.00488 2.05831 R9 2.88199 0.00151 0.00435 -0.01544 -0.01109 2.87090 R10 2.68254 0.00125 0.00419 -0.01650 -0.01231 2.67023 R11 2.06356 -0.00007 0.00181 -0.00842 -0.00661 2.05694 R12 2.06361 -0.00001 0.00206 -0.00941 -0.00736 2.05626 R13 2.87443 0.00078 0.00364 -0.01434 -0.01070 2.86373 R14 2.06119 0.00001 0.00202 -0.00918 -0.00716 2.05403 R15 2.05658 -0.00001 0.00187 -0.00854 -0.00667 2.04990 R16 2.05868 -0.00003 0.00210 -0.00963 -0.00753 2.05114 R17 2.46164 -0.00484 0.00585 -0.03317 -0.02732 2.43431 R18 2.69452 -0.00105 0.00775 -0.03761 -0.02986 2.66466 R19 1.83181 0.00044 0.00362 -0.01576 -0.01214 1.81968 A1 1.89320 -0.00023 -0.00047 0.00067 0.00019 1.89339 A2 1.89473 -0.00035 -0.00082 0.00174 0.00092 1.89566 A3 1.91022 0.00025 0.00081 -0.00263 -0.00182 1.90840 A4 1.91193 -0.00020 -0.00074 0.00282 0.00208 1.91401 A5 1.92973 0.00013 0.00107 -0.00412 -0.00305 1.92668 A6 1.92341 0.00038 0.00011 0.00160 0.00171 1.92512 A7 1.94088 0.00005 -0.00065 -0.00432 -0.00503 1.93585 A8 2.00769 -0.00029 0.00222 -0.00656 -0.00446 2.00323 A9 1.91470 -0.00006 -0.00006 0.00740 0.00730 1.92200 A10 1.88657 -0.00047 -0.00017 -0.00893 -0.00914 1.87743 A11 1.74548 -0.00072 -0.00186 -0.00162 -0.00341 1.74207 A12 1.95085 0.00145 -0.00009 0.01445 0.01435 1.96521 A13 1.90359 -0.00013 -0.00027 -0.00044 -0.00084 1.90274 A14 1.93429 -0.00121 0.00138 -0.01129 -0.00991 1.92438 A15 1.96238 0.00276 0.00100 0.01479 0.01577 1.97815 A16 1.92196 0.00002 -0.00103 -0.00577 -0.00684 1.91512 A17 1.89229 -0.00042 -0.00122 0.00608 0.00481 1.89710 A18 1.84841 -0.00105 0.00004 -0.00335 -0.00324 1.84517 A19 1.89740 -0.00020 0.00047 -0.00319 -0.00272 1.89468 A20 1.89539 0.00013 -0.00013 0.00307 0.00294 1.89833 A21 1.95987 0.00049 0.00129 -0.00358 -0.00229 1.95758 A22 1.86674 0.00000 -0.00058 0.00120 0.00062 1.86736 A23 1.91923 -0.00013 -0.00047 0.00091 0.00044 1.91967 A24 1.92259 -0.00031 -0.00066 0.00179 0.00113 1.92372 A25 1.93600 0.00002 0.00069 -0.00315 -0.00246 1.93355 A26 1.93197 0.00005 0.00067 -0.00297 -0.00230 1.92967 A27 1.92947 0.00052 -0.00004 0.00313 0.00310 1.93257 A28 1.88730 -0.00011 -0.00029 0.00022 -0.00007 1.88723 A29 1.88547 -0.00024 -0.00061 0.00185 0.00124 1.88671 A30 1.89210 -0.00027 -0.00050 0.00105 0.00056 1.89266 A31 1.97999 0.00586 0.00222 0.00941 0.01163 1.99162 A32 1.90598 0.01016 0.00230 0.02337 0.02567 1.93165 A33 1.75501 0.00488 0.00168 0.01762 0.01929 1.77430 D1 -1.08485 -0.00001 -0.00033 0.00351 0.00317 -1.08168 D2 1.06689 -0.00083 0.00063 -0.01708 -0.01644 1.05045 D3 -2.99932 0.00086 0.00225 0.00369 0.00593 -2.99339 D4 3.11388 0.00004 -0.00092 0.00688 0.00595 3.11983 D5 -1.01757 -0.00079 0.00003 -0.01371 -0.01366 -1.03123 D6 1.19941 0.00090 0.00165 0.00706 0.00871 1.20812 D7 0.99761 -0.00005 -0.00077 0.00500 0.00422 1.00182 D8 -3.13384 -0.00087 0.00018 -0.01559 -0.01539 3.13395 D9 -0.91686 0.00082 0.00181 0.00518 0.00698 -0.90988 D10 2.84963 0.00066 0.00064 -0.07240 -0.07176 2.77787 D11 -1.31486 -0.00017 0.00006 -0.08707 -0.08700 -1.40186 D12 0.75012 -0.00050 0.00172 -0.08923 -0.08756 0.66256 D13 -1.25318 0.00014 0.00126 -0.08998 -0.08868 -1.34185 D14 0.86551 -0.00069 0.00068 -0.10465 -0.10391 0.76160 D15 2.93049 -0.00102 0.00234 -0.10681 -0.10448 2.82602 D16 0.65116 -0.00026 -0.00106 -0.08969 -0.09076 0.56040 D17 2.76986 -0.00109 -0.00164 -0.10436 -0.10600 2.66386 D18 -1.44835 -0.00143 0.00001 -0.10652 -0.10656 -1.55491 D19 -1.00376 -0.00035 -0.00543 0.01546 0.00995 -0.99381 D20 -3.04505 -0.00003 -0.00377 0.01832 0.01455 -3.03050 D21 1.24479 0.00034 -0.00259 0.02395 0.02143 1.26622 D22 1.19482 0.00097 0.00122 0.00437 0.00557 1.20039 D23 -0.83032 0.00100 0.00173 0.00301 0.00472 -0.82560 D24 -2.96076 0.00098 0.00181 0.00096 0.00275 -2.95801 D25 -2.98052 0.00003 0.00110 -0.00738 -0.00626 -2.98678 D26 1.27752 0.00006 0.00161 -0.00874 -0.00711 1.27041 D27 -0.85292 0.00004 0.00169 -0.01079 -0.00908 -0.86200 D28 -0.93812 -0.00103 -0.00083 -0.00499 -0.00583 -0.94394 D29 -2.96326 -0.00100 -0.00032 -0.00635 -0.00668 -2.96993 D30 1.18948 -0.00102 -0.00024 -0.00840 -0.00865 1.18084 D31 1.60870 0.00064 0.00153 -0.00444 -0.00287 1.60583 D32 -0.49733 -0.00067 0.00206 -0.01735 -0.01533 -0.51266 D33 -2.55959 0.00008 0.00384 -0.01188 -0.00803 -2.56762 D34 1.08069 0.00007 -0.00028 0.00413 0.00386 1.08454 D35 -1.01444 0.00015 -0.00082 0.00788 0.00706 -1.00738 D36 -3.11131 0.00012 -0.00061 0.00645 0.00584 -3.10547 D37 -3.08738 0.00005 0.00087 -0.00171 -0.00084 -3.08822 D38 1.10068 0.00013 0.00032 0.00204 0.00236 1.10304 D39 -0.99618 0.00010 0.00053 0.00061 0.00114 -0.99504 D40 -1.03422 -0.00022 -0.00052 0.00139 0.00087 -1.03335 D41 -3.12934 -0.00013 -0.00107 0.00514 0.00407 -3.12527 D42 1.05697 -0.00016 -0.00086 0.00371 0.00285 1.05982 D43 -1.32357 -0.00383 -0.02065 -0.27522 -0.29587 -1.61945 Item Value Threshold Converged? Maximum Force 0.010159 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.646460 0.001800 NO RMS Displacement 0.099733 0.001200 NO Predicted change in Energy=-1.352366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.337065 -1.963384 1.561563 2 6 0 1.139061 -1.425136 1.066419 3 1 0 1.403042 -0.567304 1.673485 4 1 0 1.994768 -2.085390 0.975836 5 6 0 0.675691 -0.981670 -0.294212 6 1 0 0.429305 -1.837085 -0.918145 7 6 0 -0.537063 -0.052033 -0.286189 8 1 0 -0.570088 0.496461 -1.226635 9 6 0 -1.814940 -0.855860 -0.116179 10 1 0 -1.833634 -1.267793 0.891178 11 1 0 -1.792443 -1.698700 -0.804022 12 6 0 -3.054062 -0.017049 -0.355913 13 1 0 -3.075171 0.356964 -1.376264 14 1 0 -3.073756 0.834239 0.316120 15 1 0 -3.952583 -0.603828 -0.193174 16 8 0 1.798345 -0.434064 -1.054144 17 8 0 2.398540 0.546625 -0.473256 18 8 0 -0.523959 0.876063 0.779225 19 8 0 0.094261 2.079930 0.383210 20 1 0 1.006263 1.928061 0.652324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085392 0.000000 3 H 1.760078 1.083555 0.000000 4 H 1.762367 1.084608 1.772411 0.000000 5 C 2.126577 1.504224 2.138357 2.138032 0.000000 6 H 2.484634 2.147544 3.045826 2.469715 1.087075 7 C 2.798491 2.554281 2.805323 3.483879 1.528091 8 H 3.827246 3.445551 3.665452 4.253859 2.146218 9 C 2.944919 3.232450 3.693450 4.149471 2.500153 10 H 2.375963 2.982010 3.402759 3.915647 2.789933 11 H 3.193877 3.488137 4.198717 4.202426 2.620252 12 C 4.354845 4.646290 4.928186 5.616250 3.852967 13 H 5.065392 5.186745 5.496329 6.099323 4.126953 14 H 4.583833 4.838962 4.883491 5.886373 4.210509 15 H 4.829966 5.309045 5.671725 6.239598 4.644770 16 O 3.363938 2.431803 2.759344 2.624172 1.462095 17 O 3.832794 2.800844 2.615406 3.031567 2.309968 18 O 3.068530 2.853705 2.568335 3.892665 2.458169 19 O 4.218514 3.720735 3.222664 4.616603 3.189100 20 H 4.051900 3.381278 2.725261 4.146033 3.077620 6 7 8 9 10 6 H 0.000000 7 C 2.125946 0.000000 8 H 2.557224 1.089208 0.000000 9 C 2.577322 1.519214 2.147450 0.000000 10 H 2.952734 2.131986 3.032206 1.088488 0.000000 11 H 2.228977 2.134396 2.547840 1.088124 1.749594 12 C 3.970199 2.518208 2.681786 1.515420 2.146867 13 H 4.159937 2.792406 2.513421 2.155676 3.053284 14 H 4.575021 2.753737 2.960159 2.151263 2.507415 15 H 4.609495 3.461056 3.704045 2.153826 2.471156 16 O 1.965002 2.487937 2.550511 3.756796 4.203648 17 O 3.123761 3.001858 3.063144 4.455096 4.802613 18 O 3.339303 1.413025 2.041984 2.338362 2.514737 19 O 4.141109 2.322053 2.353791 3.537414 3.896416 20 H 4.120143 2.680193 2.839868 4.037326 4.282004 11 12 13 14 15 11 H 0.000000 12 C 2.149520 0.000000 13 H 2.489700 1.086945 0.000000 14 H 3.051600 1.084761 1.758395 0.000000 15 H 2.497615 1.085418 1.758600 1.760611 0.000000 16 O 3.815183 4.920090 4.947792 5.217623 5.817496 17 O 4.766050 5.482916 5.550937 5.536413 6.460553 18 O 3.277976 2.913350 3.379981 2.591849 3.858899 19 O 4.387165 3.854291 4.013683 3.404788 4.889961 20 H 4.806984 4.613701 4.820956 4.237457 5.631650 16 17 18 19 20 16 O 0.000000 17 O 1.288183 0.000000 18 O 3.235857 3.196598 0.000000 19 O 3.360068 2.897285 1.410078 0.000000 20 H 3.019778 2.261356 1.861286 0.962931 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.357629 -1.831178 1.699191 2 6 0 1.156588 -1.306830 1.184605 3 1 0 1.392869 -0.408403 1.742361 4 1 0 2.026986 -1.952898 1.147494 5 6 0 0.706945 -0.956480 -0.207432 6 1 0 0.488486 -1.853138 -0.781898 7 6 0 -0.524504 -0.054213 -0.274584 8 1 0 -0.553082 0.435567 -1.247041 9 6 0 -1.788351 -0.873436 -0.075647 10 1 0 -1.815375 -1.223996 0.954490 11 1 0 -1.737215 -1.755660 -0.710534 12 6 0 -3.040185 -0.077358 -0.384950 13 1 0 -3.051960 0.233723 -1.426362 14 1 0 -3.088429 0.812400 0.233686 15 1 0 -3.929118 -0.672306 -0.200646 16 8 0 1.830663 -0.431948 -0.981929 17 8 0 2.400967 0.594691 -0.452608 18 8 0 -0.548069 0.936687 0.732492 19 8 0 0.051938 2.127347 0.273538 20 1 0 0.962251 2.011575 0.565363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3177948 1.1614835 0.9530813 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 512.7565252311 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 = 512.7439746128 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.029653 0.000844 -0.009199 Ang= 3.56 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) = -497.861156100 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0054 = 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 -0.001476638 -0.000988839 0.001739231 2 6 -0.000149419 -0.000231692 0.000760134 3 1 0.000952343 0.000901036 0.001976114 4 1 0.001996052 -0.001418525 0.000182075 5 6 0.003048912 -0.001719729 -0.002599751 6 1 -0.000494790 -0.001891928 -0.000686254 7 6 0.001578331 -0.000114650 -0.001695735 8 1 0.000202361 0.001552896 -0.001638774 9 6 -0.001521662 -0.000077716 0.000248591 10 1 -0.000274434 -0.001442614 0.002242085 11 1 -0.000123449 -0.001565467 -0.001325092 12 6 -0.000927272 -0.000201756 0.000283522 13 1 -0.000400256 0.000982975 -0.002396626 14 1 -0.000525520 0.001974632 0.001371549 15 1 -0.002448884 -0.001044313 0.000285286 16 8 -0.004137139 -0.005122908 -0.005618084 17 8 0.004151392 0.008512648 0.005964830 18 8 -0.004315789 -0.002023512 0.003985209 19 8 0.001092522 0.003928452 -0.000743766 20 1 0.003773338 -0.000008992 -0.002334543 ------------------------------------------------------------------- Cartesian Forces: Max 0.008512648 RMS 0.002459174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011105422 RMS 0.002349318 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.14D-03 DEPred=-1.35D-03 R=-8.45D-01 Trust test=-8.45D-01 RLast= 4.19D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71539. Iteration 1 RMS(Cart)= 0.06875764 RMS(Int)= 0.00455241 Iteration 2 RMS(Cart)= 0.00553319 RMS(Int)= 0.00005390 Iteration 3 RMS(Cart)= 0.00007523 RMS(Int)= 0.00000579 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05109 0.00237 0.00513 0.00000 0.00513 2.05623 R2 2.04762 0.00205 0.00465 0.00000 0.00465 2.05227 R3 2.04961 0.00242 0.00499 0.00000 0.00499 2.05460 R4 2.84257 0.00513 0.00682 0.00000 0.00682 2.84940 R5 2.05427 0.00199 0.00408 0.00000 0.00408 2.05835 R6 2.88767 0.00427 0.00329 0.00000 0.00329 2.89096 R7 2.76296 0.00110 0.01092 0.00000 0.01092 2.77388 R8 2.05831 0.00219 0.00349 0.00000 0.00349 2.06180 R9 2.87090 0.00604 0.00793 0.00000 0.00793 2.87883 R10 2.67023 0.00193 0.00881 0.00000 0.00881 2.67904 R11 2.05694 0.00263 0.00473 0.00000 0.00473 2.06168 R12 2.05626 0.00205 0.00526 0.00000 0.00526 2.06152 R13 2.86373 0.00454 0.00766 0.00000 0.00766 2.87139 R14 2.05403 0.00260 0.00512 0.00000 0.00512 2.05915 R15 2.04990 0.00241 0.00477 0.00000 0.00477 2.05468 R16 2.05114 0.00264 0.00539 0.00000 0.00539 2.05653 R17 2.43431 0.01111 0.01955 0.00000 0.01955 2.45386 R18 2.66466 0.00634 0.02136 0.00000 0.02136 2.68602 R19 1.81968 0.00292 0.00868 0.00000 0.00868 1.82836 A1 1.89339 -0.00098 -0.00014 0.00000 -0.00014 1.89326 A2 1.89566 -0.00039 -0.00066 0.00000 -0.00066 1.89500 A3 1.90840 0.00066 0.00130 0.00000 0.00130 1.90970 A4 1.91401 -0.00089 -0.00149 0.00000 -0.00149 1.91252 A5 1.92668 0.00145 0.00218 0.00000 0.00218 1.92887 A6 1.92512 0.00012 -0.00122 0.00000 -0.00122 1.92390 A7 1.93585 -0.00139 0.00360 0.00000 0.00361 1.93946 A8 2.00323 0.00179 0.00319 0.00000 0.00322 2.00645 A9 1.92200 0.00081 -0.00522 0.00000 -0.00522 1.91678 A10 1.87743 0.00062 0.00654 0.00000 0.00654 1.88398 A11 1.74207 0.00170 0.00244 0.00000 0.00243 1.74449 A12 1.96521 -0.00362 -0.01027 0.00000 -0.01027 1.95494 A13 1.90274 -0.00028 0.00060 0.00000 0.00063 1.90337 A14 1.92438 0.00323 0.00709 0.00000 0.00710 1.93148 A15 1.97815 -0.00347 -0.01128 0.00000 -0.01127 1.96688 A16 1.91512 -0.00087 0.00489 0.00000 0.00490 1.92002 A17 1.89710 -0.00014 -0.00344 0.00000 -0.00343 1.89367 A18 1.84517 0.00156 0.00232 0.00000 0.00231 1.84748 A19 1.89468 -0.00026 0.00195 0.00000 0.00195 1.89663 A20 1.89833 -0.00057 -0.00210 0.00000 -0.00210 1.89622 A21 1.95758 0.00183 0.00164 0.00000 0.00164 1.95922 A22 1.86736 0.00016 -0.00044 0.00000 -0.00044 1.86692 A23 1.91967 -0.00064 -0.00031 0.00000 -0.00031 1.91936 A24 1.92372 -0.00059 -0.00081 0.00000 -0.00081 1.92291 A25 1.93355 0.00029 0.00176 0.00000 0.00176 1.93530 A26 1.92967 0.00053 0.00164 0.00000 0.00164 1.93132 A27 1.93257 0.00047 -0.00222 0.00000 -0.00222 1.93035 A28 1.88723 -0.00038 0.00005 0.00000 0.00005 1.88728 A29 1.88671 -0.00045 -0.00089 0.00000 -0.00089 1.88583 A30 1.89266 -0.00053 -0.00040 0.00000 -0.00040 1.89226 A31 1.99162 -0.00336 -0.00832 0.00000 -0.00832 1.98330 A32 1.93165 -0.00673 -0.01836 0.00000 -0.01836 1.91328 A33 1.77430 0.00318 -0.01380 0.00000 -0.01380 1.76050 D1 -1.08168 0.00017 -0.00227 0.00000 -0.00227 -1.08395 D2 1.05045 0.00124 0.01176 0.00000 0.01176 1.06220 D3 -2.99339 -0.00156 -0.00424 0.00000 -0.00424 -2.99764 D4 3.11983 0.00008 -0.00425 0.00000 -0.00425 3.11557 D5 -1.03123 0.00114 0.00978 0.00000 0.00977 -1.02146 D6 1.20812 -0.00166 -0.00623 0.00000 -0.00623 1.20189 D7 1.00182 0.00017 -0.00302 0.00000 -0.00302 0.99881 D8 3.13395 0.00123 0.01101 0.00000 0.01101 -3.13822 D9 -0.90988 -0.00157 -0.00499 0.00000 -0.00499 -0.91488 D10 2.77787 -0.00048 0.05134 0.00000 0.05134 2.82921 D11 -1.40186 0.00026 0.06224 0.00000 0.06223 -1.33962 D12 0.66256 0.00220 0.06264 0.00000 0.06265 0.72520 D13 -1.34185 -0.00057 0.06344 0.00000 0.06343 -1.27842 D14 0.76160 0.00018 0.07434 0.00000 0.07433 0.83593 D15 2.82602 0.00212 0.07474 0.00000 0.07474 2.90076 D16 0.56040 0.00006 0.06493 0.00000 0.06493 0.62533 D17 2.66386 0.00080 0.07583 0.00000 0.07583 2.73969 D18 -1.55491 0.00274 0.07623 0.00000 0.07624 -1.47867 D19 -0.99381 -0.00037 -0.00712 0.00000 -0.00710 -1.00091 D20 -3.03050 0.00005 -0.01041 0.00000 -0.01041 -3.04091 D21 1.26622 -0.00022 -0.01533 0.00000 -0.01534 1.25087 D22 1.20039 -0.00108 -0.00399 0.00000 -0.00398 1.19641 D23 -0.82560 -0.00083 -0.00338 0.00000 -0.00337 -0.82897 D24 -2.95801 -0.00088 -0.00197 0.00000 -0.00197 -2.95998 D25 -2.98678 0.00005 0.00448 0.00000 0.00448 -2.98231 D26 1.27041 0.00030 0.00509 0.00000 0.00508 1.27550 D27 -0.86200 0.00025 0.00650 0.00000 0.00649 -0.85551 D28 -0.94394 0.00030 0.00417 0.00000 0.00417 -0.93978 D29 -2.96993 0.00056 0.00478 0.00000 0.00478 -2.96516 D30 1.18084 0.00050 0.00619 0.00000 0.00619 1.18702 D31 1.60583 -0.00200 0.00206 0.00000 0.00205 1.60788 D32 -0.51266 0.00075 0.01097 0.00000 0.01098 -0.50168 D33 -2.56762 0.00101 0.00575 0.00000 0.00574 -2.56187 D34 1.08454 -0.00008 -0.00276 0.00000 -0.00276 1.08178 D35 -1.00738 -0.00015 -0.00505 0.00000 -0.00505 -1.01243 D36 -3.10547 -0.00014 -0.00418 0.00000 -0.00418 -3.10965 D37 -3.08822 0.00037 0.00060 0.00000 0.00060 -3.08762 D38 1.10304 0.00030 -0.00169 0.00000 -0.00169 1.10136 D39 -0.99504 0.00031 -0.00082 0.00000 -0.00082 -0.99586 D40 -1.03335 -0.00018 -0.00062 0.00000 -0.00062 -1.03397 D41 -3.12527 -0.00025 -0.00291 0.00000 -0.00291 -3.12819 D42 1.05982 -0.00024 -0.00204 0.00000 -0.00204 1.05778 D43 -1.61945 0.00507 0.21166 0.00000 0.21166 -1.40778 Item Value Threshold Converged? Maximum Force 0.011105 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.459555 0.001800 NO RMS Displacement 0.071366 0.001200 NO Predicted change in Energy=-6.954557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.310946 -2.036950 1.512183 2 6 0 1.118095 -1.460762 1.064412 3 1 0 1.348745 -0.625344 1.718864 4 1 0 1.991001 -2.102166 0.970917 5 6 0 0.687231 -0.965401 -0.292990 6 1 0 0.478479 -1.796088 -0.965902 7 6 0 -0.535127 -0.045516 -0.286432 8 1 0 -0.574337 0.501505 -1.229636 9 6 0 -1.813810 -0.851883 -0.097956 10 1 0 -1.824994 -1.257171 0.914902 11 1 0 -1.793709 -1.702312 -0.780927 12 6 0 -3.060914 -0.017325 -0.336786 13 1 0 -3.091830 0.350311 -1.362085 14 1 0 -3.082123 0.840431 0.331046 15 1 0 -3.957149 -0.609951 -0.163897 16 8 0 1.829250 -0.357789 -0.986712 17 8 0 2.377789 0.618824 -0.329822 18 8 0 -0.508345 0.892109 0.776571 19 8 0 0.107015 2.095376 0.336339 20 1 0 1.042430 1.859146 0.409138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088109 0.000000 3 H 1.764192 1.086015 0.000000 4 H 1.766297 1.087247 1.775647 0.000000 5 C 2.132711 1.507835 2.144947 2.142315 0.000000 6 H 2.495393 2.154931 3.055482 2.476424 1.089233 7 C 2.813657 2.561414 2.811829 3.491713 1.529833 8 H 3.839928 3.460849 3.696171 4.266438 2.149574 9 C 2.917450 3.212148 3.654299 4.145152 2.511200 10 H 2.350966 2.953909 3.334394 3.908833 2.802750 11 H 3.130480 3.455752 4.157382 4.189614 2.633663 12 C 4.343618 4.637993 4.903109 5.619475 3.866439 13 H 5.053644 5.185686 5.492072 6.106776 4.141903 14 H 4.602969 4.845115 4.868996 5.899568 4.225929 15 H 4.802313 5.290626 5.630056 6.236586 4.659750 16 O 3.371840 2.435036 2.760907 2.627038 1.467873 17 O 3.836399 2.802748 2.608448 3.040611 2.317134 18 O 3.129177 2.874745 2.576696 3.905149 2.454324 19 O 4.301199 3.768088 3.294782 4.644508 3.178216 20 H 4.114770 3.384803 2.825225 4.111858 2.932100 6 7 8 9 10 6 H 0.000000 7 C 2.133911 0.000000 8 H 2.541045 1.091056 0.000000 9 C 2.626679 1.523411 2.156074 0.000000 10 H 3.022225 2.138941 3.042388 1.090992 0.000000 11 H 2.281633 2.138580 2.558323 1.090909 1.753557 12 C 4.010872 2.526447 2.692477 1.519473 2.152077 13 H 4.184626 2.801864 2.525505 2.162552 3.061623 14 H 4.616405 2.766473 2.973145 2.157913 2.514198 15 H 4.661001 3.470423 3.716793 2.157958 2.475638 16 O 1.973251 2.485595 2.564104 3.782314 4.216459 17 O 3.137479 2.988027 3.088442 4.448173 4.767817 18 O 3.352080 1.417686 2.044943 2.347455 2.524303 19 O 4.120352 2.320260 2.336009 3.544646 3.912412 20 H 3.945821 2.569093 2.672584 3.970507 4.264897 11 12 13 14 15 11 H 0.000000 12 C 2.154588 0.000000 13 H 2.497223 1.089656 0.000000 14 H 3.059744 1.087288 1.762670 0.000000 15 H 2.500890 1.088270 1.762536 1.764722 0.000000 16 O 3.869873 4.944899 4.985914 5.224347 5.850045 17 O 4.795056 5.475785 5.572647 5.504225 6.455142 18 O 3.287701 2.929547 3.397321 2.612565 3.877488 19 O 4.391294 3.866830 4.020262 3.427173 4.907795 20 H 4.705732 4.573290 4.744041 4.249214 5.605408 16 17 18 19 20 16 O 0.000000 17 O 1.298526 0.000000 18 O 3.183671 3.102992 0.000000 19 O 3.276366 2.789335 1.421381 0.000000 20 H 2.735376 1.966632 1.864154 0.967526 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313297 -1.996644 1.553753 2 6 0 1.121127 -1.428763 1.096695 3 1 0 1.348925 -0.579915 1.734656 4 1 0 1.995011 -2.070925 1.018847 5 6 0 0.693722 -0.961667 -0.271776 6 1 0 0.487872 -1.806136 -0.928226 7 6 0 -0.529662 -0.043260 -0.287545 8 1 0 -0.566693 0.484381 -1.241812 9 6 0 -1.808006 -0.847105 -0.086415 10 1 0 -1.821731 -1.231681 0.934455 11 1 0 -1.784953 -1.711250 -0.751850 12 6 0 -3.055320 -0.019036 -0.345854 13 1 0 -3.083616 0.327594 -1.378519 14 1 0 -3.079443 0.852125 0.304292 15 1 0 -3.951407 -0.609056 -0.163546 16 8 0 1.837113 -0.366991 -0.974392 17 8 0 2.382635 0.623442 -0.335942 18 8 0 -0.507049 0.915862 0.756201 19 8 0 0.108280 2.110622 0.293339 20 1 0 1.043737 1.877012 0.373675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3390612 1.1734087 0.9502179 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 513.1389198103 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 = 513.1263899473 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007521 0.000206 -0.002368 Ang= 0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.022145 -0.000647 0.006833 Ang= -2.66 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) = -497.862614456 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0056 = 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 -0.000159078 -0.000260146 0.000535556 2 6 0.000010839 -0.000650366 0.000756022 3 1 0.000148781 0.000010971 0.000601427 4 1 0.000540596 -0.000506020 0.000263333 5 6 0.002644180 -0.000740857 -0.002883013 6 1 -0.000334426 -0.000700741 -0.000025375 7 6 -0.000927973 -0.000233712 0.002280028 8 1 -0.000255031 0.000548438 -0.000610175 9 6 -0.000548324 -0.000481781 -0.000697023 10 1 -0.000111791 -0.000429991 0.000567739 11 1 -0.000255510 -0.000536365 -0.000246588 12 6 -0.000654169 -0.000340098 0.000155261 13 1 -0.000182336 0.000303905 -0.000669637 14 1 -0.000225551 0.000580385 0.000339166 15 1 -0.000829238 -0.000062385 0.000050277 16 8 -0.000186492 0.000944176 0.001467106 17 8 0.000420488 0.000140142 -0.001023313 18 8 -0.000886969 0.001920327 -0.002231975 19 8 -0.000066102 -0.001295365 0.002003596 20 1 0.001858108 0.001789483 -0.000632413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883013 RMS 0.000970437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004221175 RMS 0.000945664 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00273 0.00337 0.00484 0.00580 Eigenvalues --- 0.01232 0.01781 0.03527 0.03810 0.04351 Eigenvalues --- 0.04745 0.04806 0.05139 0.05547 0.05564 Eigenvalues --- 0.05693 0.05852 0.07509 0.07891 0.08230 Eigenvalues --- 0.12123 0.14955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16048 0.16990 0.18311 Eigenvalues --- 0.19926 0.20535 0.21944 0.25011 0.28016 Eigenvalues --- 0.28665 0.29260 0.29580 0.31131 0.33873 Eigenvalues --- 0.33965 0.34027 0.34084 0.34175 0.34229 Eigenvalues --- 0.34272 0.34327 0.34526 0.34834 0.35586 Eigenvalues --- 0.38421 0.42397 0.51321 0.57931 RFO step: Lambda=-3.77142692D-04 EMin= 2.54822828D-03 Quartic linear search produced a step of -0.00148. Iteration 1 RMS(Cart)= 0.01384792 RMS(Int)= 0.00010515 Iteration 2 RMS(Cart)= 0.00013733 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 0.00048 0.00000 0.00019 0.00020 2.05642 R2 2.05227 0.00040 0.00000 0.00008 0.00008 2.05236 R3 2.05460 0.00071 0.00000 0.00079 0.00079 2.05539 R4 2.84940 0.00256 0.00000 0.00598 0.00599 2.85538 R5 2.05835 0.00061 0.00000 0.00073 0.00073 2.05908 R6 2.89096 0.00353 0.00000 0.00994 0.00995 2.90091 R7 2.77388 0.00042 0.00001 -0.00162 -0.00161 2.77226 R8 2.06180 0.00081 0.00000 0.00138 0.00138 2.06318 R9 2.87883 0.00281 0.00000 0.00701 0.00701 2.88584 R10 2.67904 0.00097 0.00001 -0.00010 -0.00009 2.67894 R11 2.06168 0.00069 0.00000 0.00085 0.00085 2.06253 R12 2.06152 0.00057 0.00000 0.00035 0.00035 2.06187 R13 2.87139 0.00183 0.00000 0.00395 0.00395 2.87534 R14 2.05915 0.00074 0.00000 0.00086 0.00086 2.06002 R15 2.05468 0.00067 0.00000 0.00074 0.00074 2.05542 R16 2.05653 0.00073 0.00000 0.00076 0.00077 2.05730 R17 2.45386 -0.00023 0.00001 -0.00423 -0.00422 2.44964 R18 2.68602 0.00077 0.00001 -0.00291 -0.00290 2.68312 R19 1.82836 0.00131 0.00001 0.00021 0.00022 1.82858 A1 1.89326 -0.00047 0.00000 -0.00273 -0.00273 1.89052 A2 1.89500 -0.00036 0.00000 -0.00192 -0.00192 1.89307 A3 1.90970 0.00037 0.00000 0.00163 0.00163 1.91133 A4 1.91252 -0.00039 0.00000 -0.00164 -0.00165 1.91088 A5 1.92887 0.00052 0.00000 0.00264 0.00264 1.93150 A6 1.92390 0.00030 0.00000 0.00188 0.00187 1.92577 A7 1.93946 -0.00054 0.00000 -0.00544 -0.00544 1.93402 A8 2.00645 0.00049 0.00000 0.00099 0.00098 2.00743 A9 1.91678 0.00038 0.00000 0.00375 0.00375 1.92053 A10 1.88398 0.00003 0.00000 -0.00175 -0.00175 1.88223 A11 1.74449 0.00027 0.00000 0.00373 0.00374 1.74823 A12 1.95494 -0.00069 -0.00001 -0.00123 -0.00125 1.95369 A13 1.90337 -0.00015 0.00000 -0.00372 -0.00371 1.89966 A14 1.93148 0.00056 0.00000 0.00488 0.00486 1.93633 A15 1.96688 -0.00011 -0.00001 0.00379 0.00374 1.97061 A16 1.92002 -0.00041 0.00000 -0.00477 -0.00475 1.91527 A17 1.89367 -0.00028 0.00000 -0.00628 -0.00626 1.88740 A18 1.84748 0.00036 0.00000 0.00592 0.00589 1.85337 A19 1.89663 -0.00020 0.00000 -0.00039 -0.00038 1.89625 A20 1.89622 -0.00007 0.00000 0.00148 0.00148 1.89771 A21 1.95922 0.00087 0.00000 0.00396 0.00396 1.96318 A22 1.86692 0.00005 0.00000 -0.00212 -0.00212 1.86480 A23 1.91936 -0.00028 0.00000 -0.00137 -0.00137 1.91798 A24 1.92291 -0.00039 0.00000 -0.00182 -0.00182 1.92109 A25 1.93530 0.00010 0.00000 0.00008 0.00009 1.93539 A26 1.93132 0.00019 0.00000 0.00068 0.00068 1.93200 A27 1.93035 0.00050 0.00000 0.00334 0.00333 1.93368 A28 1.88728 -0.00018 0.00000 -0.00126 -0.00126 1.88602 A29 1.88583 -0.00030 0.00000 -0.00133 -0.00134 1.88449 A30 1.89226 -0.00035 0.00000 -0.00170 -0.00170 1.89056 A31 1.98330 0.00258 0.00000 0.00950 0.00950 1.99279 A32 1.91328 0.00393 -0.00001 0.01548 0.01547 1.92875 A33 1.76050 0.00422 -0.00001 0.02564 0.02563 1.78613 D1 -1.08395 0.00008 0.00000 -0.00070 -0.00070 -1.08465 D2 1.06220 0.00005 0.00001 -0.00667 -0.00666 1.05555 D3 -2.99764 -0.00016 0.00000 -0.00433 -0.00432 -3.00196 D4 3.11557 0.00009 0.00000 0.00002 0.00002 3.11559 D5 -1.02146 0.00007 0.00001 -0.00595 -0.00594 -1.02740 D6 1.20189 -0.00014 0.00000 -0.00361 -0.00361 1.19828 D7 0.99881 0.00005 0.00000 -0.00090 -0.00091 0.99790 D8 -3.13822 0.00002 0.00001 -0.00687 -0.00686 3.13810 D9 -0.91488 -0.00019 0.00000 -0.00453 -0.00453 -0.91941 D10 2.82921 0.00017 0.00003 0.02015 0.02018 2.84938 D11 -1.33962 -0.00007 0.00004 0.01490 0.01493 -1.32470 D12 0.72520 0.00070 0.00004 0.02818 0.02823 0.75343 D13 -1.27842 -0.00017 0.00004 0.01232 0.01236 -1.26606 D14 0.83593 -0.00041 0.00004 0.00707 0.00711 0.84304 D15 2.90076 0.00036 0.00004 0.02036 0.02041 2.92117 D16 0.62533 -0.00017 0.00004 0.01519 0.01523 0.64057 D17 2.73969 -0.00041 0.00004 0.00994 0.00998 2.74967 D18 -1.47867 0.00036 0.00004 0.02323 0.02328 -1.45539 D19 -1.00091 -0.00047 0.00000 -0.02955 -0.02954 -1.03046 D20 -3.04091 -0.00013 -0.00001 -0.02667 -0.02668 -3.06759 D21 1.25087 -0.00005 -0.00001 -0.02616 -0.02616 1.22471 D22 1.19641 0.00010 0.00000 -0.00444 -0.00443 1.19198 D23 -0.82897 0.00019 0.00000 -0.00252 -0.00251 -0.83148 D24 -2.95998 0.00016 0.00000 -0.00385 -0.00385 -2.96382 D25 -2.98231 0.00001 0.00000 -0.00905 -0.00904 -2.99135 D26 1.27550 0.00010 0.00000 -0.00713 -0.00712 1.26837 D27 -0.85551 0.00008 0.00000 -0.00846 -0.00846 -0.86397 D28 -0.93978 -0.00033 0.00000 -0.01557 -0.01558 -0.95535 D29 -2.96516 -0.00023 0.00000 -0.01365 -0.01366 -2.97881 D30 1.18702 -0.00026 0.00000 -0.01498 -0.01499 1.17203 D31 1.60788 -0.00067 0.00000 -0.02415 -0.02416 1.58372 D32 -0.50168 -0.00022 0.00001 -0.01758 -0.01757 -0.51925 D33 -2.56187 0.00020 0.00000 -0.01202 -0.01200 -2.57387 D34 1.08178 0.00002 0.00000 0.00204 0.00204 1.08382 D35 -1.01243 0.00006 0.00000 0.00312 0.00311 -1.00932 D36 -3.10965 0.00004 0.00000 0.00261 0.00261 -3.10703 D37 -3.08762 0.00015 0.00000 0.00325 0.00325 -3.08436 D38 1.10136 0.00018 0.00000 0.00433 0.00433 1.10568 D39 -0.99586 0.00016 0.00000 0.00383 0.00382 -0.99204 D40 -1.03397 -0.00020 0.00000 -0.00126 -0.00126 -1.03523 D41 -3.12819 -0.00017 0.00000 -0.00019 -0.00019 -3.12837 D42 1.05778 -0.00019 0.00000 -0.00069 -0.00069 1.05710 D43 -1.40778 -0.00006 0.00012 0.00376 0.00389 -1.40390 Item Value Threshold Converged? Maximum Force 0.004221 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.051473 0.001800 NO RMS Displacement 0.013817 0.001200 NO Predicted change in Energy=-1.903332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307076 -2.051605 1.506827 2 6 0 1.117483 -1.473505 1.067228 3 1 0 1.345946 -0.645658 1.732059 4 1 0 1.989642 -2.116971 0.976086 5 6 0 0.695466 -0.965308 -0.291730 6 1 0 0.490926 -1.794284 -0.968659 7 6 0 -0.534345 -0.046574 -0.288061 8 1 0 -0.574803 0.492236 -1.236767 9 6 0 -1.817339 -0.852659 -0.097659 10 1 0 -1.827367 -1.258517 0.915468 11 1 0 -1.800386 -1.704433 -0.779336 12 6 0 -3.068406 -0.019522 -0.334027 13 1 0 -3.103467 0.346575 -1.360229 14 1 0 -3.089011 0.840402 0.331672 15 1 0 -3.965417 -0.610612 -0.157392 16 8 0 1.838026 -0.348955 -0.974966 17 8 0 2.366405 0.646063 -0.333771 18 8 0 -0.507497 0.907192 0.760415 19 8 0 0.123507 2.103565 0.328567 20 1 0 1.062204 1.881617 0.405503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088212 0.000000 3 H 1.762574 1.086060 0.000000 4 H 1.765499 1.087665 1.774993 0.000000 5 C 2.136749 1.511004 2.149657 2.146760 0.000000 6 H 2.495605 2.154138 3.056842 2.476351 1.089619 7 C 2.819532 2.569334 2.824054 3.500732 1.535096 8 H 3.843975 3.469347 3.714568 4.275636 2.152002 9 C 2.919758 3.218011 3.660204 4.152652 2.522804 10 H 2.352560 2.956585 3.333517 3.912822 2.812114 11 H 3.128652 3.460793 4.162633 4.197143 2.648271 12 C 4.348790 4.647499 4.913986 5.630234 3.881112 13 H 5.059948 5.198236 5.508543 6.121044 4.158679 14 H 4.612819 4.856934 4.882449 5.912195 4.239279 15 H 4.806275 5.299071 5.637538 6.246329 4.676290 16 O 3.376702 2.440154 2.767338 2.637323 1.467019 17 O 3.860835 2.831108 2.641502 3.080914 2.321706 18 O 3.158344 2.898692 2.605895 3.927821 2.461784 19 O 4.322896 3.785372 3.319997 4.659900 3.182748 20 H 4.153717 3.420202 2.868341 4.144203 2.953915 6 7 8 9 10 6 H 0.000000 7 C 2.137495 0.000000 8 H 2.536894 1.091786 0.000000 9 C 2.640716 1.527122 2.156433 0.000000 10 H 3.035039 2.142241 3.044038 1.091443 0.000000 11 H 2.300875 2.143061 2.556687 1.091096 1.752692 12 C 4.027577 2.534622 2.700905 1.521563 2.153258 13 H 4.201935 2.811494 2.535862 2.164802 3.063257 14 H 4.631240 2.774368 2.983700 2.160540 2.517543 15 H 4.681690 3.479579 3.725263 2.162497 2.478319 16 O 1.975777 2.488255 2.568635 3.792766 4.223286 17 O 3.142578 2.982647 3.080548 4.450352 4.772394 18 O 3.359243 1.417636 2.040945 2.355643 2.540943 19 O 4.124442 2.331544 2.352508 3.561996 3.931153 20 H 3.965719 2.597676 2.703188 4.002650 4.297688 11 12 13 14 15 11 H 0.000000 12 C 2.155250 0.000000 13 H 2.498418 1.090113 0.000000 14 H 3.061223 1.087681 1.762555 0.000000 15 H 2.504121 1.088677 1.762380 1.764288 0.000000 16 O 3.887625 4.959072 5.005051 5.234268 5.866587 17 O 4.804738 5.475415 5.573402 5.499287 6.457733 18 O 3.295904 2.935108 3.398600 2.617728 3.886298 19 O 4.407910 3.890352 4.043811 3.451937 4.931756 20 H 4.738990 4.606861 4.777758 4.280440 5.639595 16 17 18 19 20 16 O 0.000000 17 O 1.296293 0.000000 18 O 3.176621 3.086218 0.000000 19 O 3.263989 2.755648 1.419848 0.000000 20 H 2.735515 1.942695 1.881336 0.967642 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.296363 -2.032416 1.530613 2 6 0 1.110755 -1.463412 1.086532 3 1 0 1.342119 -0.629544 1.742781 4 1 0 1.979715 -2.112393 1.004382 5 6 0 0.694376 -0.967918 -0.278842 6 1 0 0.486955 -1.803173 -0.947121 7 6 0 -0.530591 -0.042775 -0.287968 8 1 0 -0.566150 0.485822 -1.242597 9 6 0 -1.818218 -0.840002 -0.091632 10 1 0 -1.832587 -1.234687 0.925848 11 1 0 -1.804259 -1.699264 -0.763915 12 6 0 -3.064369 -0.002966 -0.339891 13 1 0 -3.095269 0.352056 -1.370111 14 1 0 -3.081903 0.864290 0.316317 15 1 0 -3.964859 -0.587383 -0.158809 16 8 0 1.841647 -0.365069 -0.966220 17 8 0 2.373853 0.634128 -0.334764 18 8 0 -0.501012 0.922257 0.750074 19 8 0 0.137213 2.110512 0.306582 20 1 0 1.074559 1.884510 0.388038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3243230 1.1729756 0.9454558 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 512.4067990195 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 = 512.3943057060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003904 -0.000127 0.002627 Ang= -0.54 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) = -497.862711063 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 -0.000308059 -0.000213398 0.000171493 2 6 0.000108761 0.000221740 -0.000103108 3 1 0.000188103 0.000460481 0.000394631 4 1 0.000382615 -0.000250625 -0.000000168 5 6 0.000113271 0.000088758 -0.000484404 6 1 -0.000039125 -0.000187036 -0.000262029 7 6 0.000402112 0.000998823 -0.000065895 8 1 0.000009572 0.000107290 -0.000784402 9 6 0.000207042 0.000393471 0.000579034 10 1 -0.000117842 -0.000229960 0.000404348 11 1 0.000277589 -0.000245354 -0.000323034 12 6 0.000209974 0.000100826 -0.000020869 13 1 -0.000066090 0.000198949 -0.000425191 14 1 -0.000068056 0.000353117 0.000224120 15 1 -0.000282062 -0.000312266 0.000075121 16 8 -0.000812274 -0.001263938 -0.000666230 17 8 0.001354181 0.000455610 0.000702902 18 8 0.000359045 -0.000022198 0.000673250 19 8 -0.002546409 0.000805397 -0.000282822 20 1 0.000627652 -0.001459688 0.000193252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546409 RMS 0.000580885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275057 RMS 0.000581436 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 3 2 4 5 DE= -9.66D-05 DEPred=-1.90D-04 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 4.2426D-01 2.8287D-01 Trust test= 5.08D-01 RLast= 9.43D-02 DXMaxT set to 2.83D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00253 0.00290 0.00337 0.00482 0.00684 Eigenvalues --- 0.01443 0.01499 0.03505 0.03699 0.04308 Eigenvalues --- 0.04710 0.04791 0.05299 0.05540 0.05545 Eigenvalues --- 0.05670 0.05834 0.07463 0.07876 0.08277 Eigenvalues --- 0.12169 0.14734 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16135 0.17108 0.19665 Eigenvalues --- 0.20104 0.21698 0.22907 0.24994 0.26343 Eigenvalues --- 0.28501 0.29201 0.29849 0.31887 0.33871 Eigenvalues --- 0.33969 0.34039 0.34109 0.34175 0.34228 Eigenvalues --- 0.34276 0.34327 0.34527 0.34926 0.35508 Eigenvalues --- 0.39267 0.41597 0.51535 0.60175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.11592008D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67685 0.32315 Iteration 1 RMS(Cart)= 0.02509439 RMS(Int)= 0.00066060 Iteration 2 RMS(Cart)= 0.00068459 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00041 -0.00006 0.00044 0.00038 2.05680 R2 2.05236 0.00063 -0.00003 0.00077 0.00074 2.05310 R3 2.05539 0.00046 -0.00026 0.00105 0.00080 2.05619 R4 2.85538 0.00045 -0.00193 0.00568 0.00375 2.85913 R5 2.05908 0.00031 -0.00024 0.00083 0.00059 2.05967 R6 2.90091 0.00120 -0.00321 0.01099 0.00777 2.90868 R7 2.77226 0.00007 0.00052 -0.00279 -0.00226 2.77000 R8 2.06318 0.00073 -0.00045 0.00226 0.00181 2.06499 R9 2.88584 -0.00021 -0.00227 0.00517 0.00290 2.88874 R10 2.67894 -0.00005 0.00003 -0.00139 -0.00136 2.67758 R11 2.06253 0.00046 -0.00028 0.00118 0.00091 2.06344 R12 2.06187 0.00040 -0.00011 0.00051 0.00040 2.06227 R13 2.87534 0.00038 -0.00128 0.00365 0.00237 2.87771 R14 2.06002 0.00047 -0.00028 0.00115 0.00087 2.06089 R15 2.05542 0.00042 -0.00024 0.00097 0.00073 2.05615 R16 2.05730 0.00041 -0.00025 0.00093 0.00068 2.05798 R17 2.44964 0.00125 0.00136 -0.00444 -0.00308 2.44656 R18 2.68312 -0.00138 0.00094 -0.00727 -0.00633 2.67679 R19 1.82858 0.00096 -0.00007 0.00039 0.00032 1.82890 A1 1.89052 0.00000 0.00088 -0.00250 -0.00162 1.88890 A2 1.89307 -0.00001 0.00062 -0.00163 -0.00101 1.89207 A3 1.91133 0.00000 -0.00053 0.00141 0.00088 1.91221 A4 1.91088 -0.00006 0.00053 -0.00173 -0.00119 1.90968 A5 1.93150 0.00003 -0.00085 0.00239 0.00154 1.93304 A6 1.92577 0.00004 -0.00060 0.00190 0.00129 1.92707 A7 1.93402 0.00057 0.00176 -0.00476 -0.00301 1.93101 A8 2.00743 -0.00037 -0.00032 0.00064 0.00031 2.00774 A9 1.92053 -0.00097 -0.00121 0.00222 0.00099 1.92152 A10 1.88223 -0.00052 0.00057 -0.00549 -0.00493 1.87730 A11 1.74823 -0.00037 -0.00121 0.00067 -0.00052 1.74771 A12 1.95369 0.00169 0.00040 0.00633 0.00673 1.96043 A13 1.89966 0.00001 0.00120 -0.00190 -0.00072 1.89895 A14 1.93633 -0.00080 -0.00157 0.00017 -0.00139 1.93494 A15 1.97061 0.00141 -0.00121 0.00826 0.00707 1.97768 A16 1.91527 0.00029 0.00153 -0.00562 -0.00410 1.91118 A17 1.88740 0.00010 0.00202 -0.00172 0.00029 1.88770 A18 1.85337 -0.00101 -0.00190 0.00048 -0.00141 1.85196 A19 1.89625 0.00018 0.00012 0.00095 0.00108 1.89732 A20 1.89771 -0.00025 -0.00048 -0.00066 -0.00114 1.89656 A21 1.96318 -0.00005 -0.00128 0.00331 0.00203 1.96521 A22 1.86480 0.00000 0.00069 -0.00175 -0.00107 1.86373 A23 1.91798 -0.00005 0.00044 -0.00069 -0.00025 1.91773 A24 1.92109 0.00016 0.00059 -0.00138 -0.00079 1.92030 A25 1.93539 0.00011 -0.00003 0.00034 0.00032 1.93571 A26 1.93200 0.00012 -0.00022 0.00101 0.00079 1.93279 A27 1.93368 -0.00019 -0.00108 0.00240 0.00132 1.93500 A28 1.88602 -0.00008 0.00041 -0.00126 -0.00085 1.88517 A29 1.88449 0.00002 0.00043 -0.00118 -0.00075 1.88374 A30 1.89056 0.00003 0.00055 -0.00149 -0.00094 1.88962 A31 1.99279 0.00109 -0.00307 0.01121 0.00814 2.00093 A32 1.92875 -0.00066 -0.00500 0.01244 0.00744 1.93619 A33 1.78613 -0.00228 -0.00828 0.01550 0.00722 1.79335 D1 -1.08465 -0.00005 0.00023 -0.00144 -0.00121 -1.08587 D2 1.05555 -0.00057 0.00215 -0.01208 -0.00993 1.04562 D3 -3.00196 0.00061 0.00140 -0.00093 0.00046 -3.00150 D4 3.11559 -0.00007 -0.00001 -0.00072 -0.00072 3.11487 D5 -1.02740 -0.00058 0.00192 -0.01136 -0.00944 -1.03684 D6 1.19828 0.00060 0.00117 -0.00021 0.00095 1.19923 D7 0.99790 -0.00004 0.00029 -0.00140 -0.00111 0.99680 D8 3.13810 -0.00056 0.00222 -0.01204 -0.00982 3.12828 D9 -0.91941 0.00062 0.00146 -0.00089 0.00057 -0.91884 D10 2.84938 0.00016 -0.00652 -0.00924 -0.01576 2.83363 D11 -1.32470 0.00003 -0.00482 -0.01734 -0.02216 -1.34686 D12 0.75343 -0.00087 -0.00912 -0.01106 -0.02018 0.73325 D13 -1.26606 0.00025 -0.00399 -0.01932 -0.02331 -1.28938 D14 0.84304 0.00011 -0.00230 -0.02743 -0.02972 0.81332 D15 2.92117 -0.00079 -0.00660 -0.02114 -0.02773 2.89344 D16 0.64057 0.00034 -0.00492 -0.01844 -0.02337 0.61720 D17 2.74967 0.00021 -0.00323 -0.02654 -0.02978 2.71989 D18 -1.45539 -0.00069 -0.00752 -0.02025 -0.02779 -1.48318 D19 -1.03046 0.00067 0.00955 0.04035 0.04988 -0.98057 D20 -3.06759 0.00058 0.00862 0.04454 0.05317 -3.01442 D21 1.22471 0.00073 0.00845 0.04808 0.05654 1.28125 D22 1.19198 0.00030 0.00143 0.00005 0.00147 1.19345 D23 -0.83148 0.00034 0.00081 0.00197 0.00278 -0.82871 D24 -2.96382 0.00034 0.00124 0.00200 0.00324 -2.96058 D25 -2.99135 -0.00001 0.00292 -0.00588 -0.00296 -2.99431 D26 1.26837 0.00002 0.00230 -0.00396 -0.00166 1.26671 D27 -0.86397 0.00002 0.00273 -0.00393 -0.00120 -0.86516 D28 -0.95535 -0.00030 0.00503 -0.01048 -0.00544 -0.96079 D29 -2.97881 -0.00026 0.00441 -0.00856 -0.00414 -2.98295 D30 1.17203 -0.00026 0.00484 -0.00853 -0.00368 1.16836 D31 1.58372 0.00122 0.00781 0.01035 0.01816 1.60188 D32 -0.51925 0.00025 0.00568 0.00871 0.01439 -0.50487 D33 -2.57387 0.00038 0.00388 0.01587 0.01975 -2.55413 D34 1.08382 -0.00011 -0.00066 -0.00030 -0.00096 1.08287 D35 -1.00932 -0.00016 -0.00101 0.00039 -0.00062 -1.00993 D36 -3.10703 -0.00014 -0.00084 0.00002 -0.00082 -3.10786 D37 -3.08436 0.00005 -0.00105 0.00266 0.00161 -3.08276 D38 1.10568 0.00000 -0.00140 0.00335 0.00195 1.10763 D39 -0.99204 0.00002 -0.00124 0.00298 0.00174 -0.99030 D40 -1.03523 0.00012 0.00041 -0.00072 -0.00032 -1.03555 D41 -3.12837 0.00008 0.00006 -0.00004 0.00002 -3.12835 D42 1.05710 0.00009 0.00022 -0.00040 -0.00018 1.05691 D43 -1.40390 0.00055 -0.00126 0.07147 0.07021 -1.33369 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.110529 0.001800 NO RMS Displacement 0.025364 0.001200 NO Predicted change in Energy=-1.323658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.320685 -2.034828 1.525345 2 6 0 1.131038 -1.467743 1.071053 3 1 0 1.375834 -0.638411 1.728826 4 1 0 1.995953 -2.120955 0.975289 5 6 0 0.697066 -0.964094 -0.288040 6 1 0 0.477886 -1.798003 -0.954756 7 6 0 -0.534906 -0.041433 -0.277844 8 1 0 -0.573245 0.505345 -1.223175 9 6 0 -1.819930 -0.850939 -0.104031 10 1 0 -1.836295 -1.269863 0.904201 11 1 0 -1.797324 -1.694843 -0.795597 12 6 0 -3.072723 -0.017681 -0.338908 13 1 0 -3.102602 0.360438 -1.361397 14 1 0 -3.100392 0.835202 0.336156 15 1 0 -3.970367 -0.612102 -0.174899 16 8 0 1.835704 -0.364826 -0.990188 17 8 0 2.424894 0.591138 -0.345873 18 8 0 -0.519374 0.903085 0.778230 19 8 0 0.087104 2.114600 0.364851 20 1 0 1.029637 1.894961 0.371984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088411 0.000000 3 H 1.762023 1.086453 0.000000 4 H 1.765362 1.088088 1.774909 0.000000 5 C 2.139276 1.512987 2.152799 2.149752 0.000000 6 H 2.496337 2.153969 3.058198 2.476671 1.089933 7 C 2.820842 2.574734 2.834437 3.507136 1.539209 8 H 3.847851 3.472915 3.717714 4.281527 2.155787 9 C 2.939165 3.235658 3.690181 4.163992 2.526248 10 H 2.371404 2.978601 3.375872 3.926263 2.816532 11 H 3.160431 3.480125 4.190190 4.207917 2.648319 12 C 4.365723 4.665006 4.944743 5.642903 3.887106 13 H 5.078333 5.213710 5.532049 6.132917 4.164607 14 H 4.621148 4.873256 4.914027 5.926220 4.248267 15 H 4.829918 5.320607 5.675097 6.260715 4.682054 16 O 3.378180 2.441659 2.771167 2.640600 1.465821 17 O 3.850306 2.814380 2.629961 3.047114 2.325400 18 O 3.145666 2.903520 2.621384 3.938340 2.470428 19 O 4.314981 3.797591 3.331714 4.685751 3.205726 20 H 4.156452 3.436096 2.894623 4.174364 2.953038 6 7 8 9 10 6 H 0.000000 7 C 2.137637 0.000000 8 H 2.546043 1.092743 0.000000 9 C 2.626903 1.528658 2.155508 0.000000 10 H 3.014977 2.144734 3.045060 1.091923 0.000000 11 H 2.283102 2.143719 2.553825 1.091307 1.752553 12 C 4.019407 2.538662 2.702384 1.522819 2.154538 13 H 4.200489 2.815785 2.537272 2.166484 3.065020 14 H 4.626477 2.779784 2.987774 2.162503 2.520301 15 H 4.669207 3.484057 3.726663 2.164820 2.480195 16 O 1.974568 2.496359 2.571869 3.792787 4.229820 17 O 3.141588 3.027408 3.125037 4.489611 4.814950 18 O 3.360601 1.416915 2.041255 2.355086 2.543984 19 O 4.147593 2.334188 2.355332 3.556831 3.930007 20 H 3.962657 2.572877 2.654203 3.985798 4.302666 11 12 13 14 15 11 H 0.000000 12 C 2.155941 0.000000 13 H 2.499612 1.090574 0.000000 14 H 3.062676 1.088066 1.762695 0.000000 15 H 2.505935 1.089036 1.762563 1.764292 0.000000 16 O 3.873720 4.963600 5.005064 5.250171 5.868245 17 O 4.822354 5.531230 5.624742 5.572568 6.509715 18 O 3.295349 2.935200 3.397873 2.619483 3.887622 19 O 4.405629 3.876391 4.028802 3.434794 4.918263 20 H 4.716106 4.581804 4.736536 4.263978 5.620008 16 17 18 19 20 16 O 0.000000 17 O 1.294664 0.000000 18 O 3.206445 3.166960 0.000000 19 O 3.322843 2.879467 1.416497 0.000000 20 H 2.758966 2.040102 1.883690 0.967812 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.336759 -1.979014 1.580291 2 6 0 1.143259 -1.416295 1.113873 3 1 0 1.376422 -0.566483 1.749352 4 1 0 2.015333 -2.062800 1.040037 5 6 0 0.710315 -0.955188 -0.260562 6 1 0 0.502854 -1.809554 -0.904744 7 6 0 -0.531196 -0.045583 -0.281335 8 1 0 -0.570873 0.474285 -1.241674 9 6 0 -1.808535 -0.863391 -0.090574 10 1 0 -1.825172 -1.254287 0.928848 11 1 0 -1.774009 -1.725901 -0.758281 12 6 0 -3.068816 -0.050178 -0.353924 13 1 0 -3.097931 0.299050 -1.386660 14 1 0 -3.108422 0.820797 0.297016 15 1 0 -3.960987 -0.649202 -0.177287 16 8 0 1.845880 -0.363741 -0.974225 17 8 0 2.422164 0.615889 -0.354244 18 8 0 -0.530300 0.928026 0.748099 19 8 0 0.065465 2.133886 0.303767 20 1 0 1.010183 1.924436 0.321054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3142539 1.1551334 0.9363448 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6867548826 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6742512898 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007043 0.000874 -0.006725 Ang= 1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862418867 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 -0.000406748 -0.000088558 -0.000062818 2 6 -0.000288182 0.000731344 -0.000221526 3 1 0.000111712 0.000306648 0.000084038 4 1 0.000174892 -0.000006436 -0.000226517 5 6 -0.000778441 -0.000212628 0.001659266 6 1 0.000078108 0.000172502 -0.000259149 7 6 0.000044172 0.000692806 -0.001578593 8 1 0.000223107 -0.000077519 -0.000353986 9 6 0.000104710 0.000137104 0.000580657 10 1 0.000036655 -0.000032571 0.000198364 11 1 0.000184009 -0.000081060 -0.000248197 12 6 0.000619461 0.000284925 -0.000059152 13 1 0.000023881 0.000061282 -0.000179988 14 1 0.000038677 0.000132799 0.000134019 15 1 0.000062727 -0.000353678 0.000076919 16 8 -0.000954479 -0.002538769 -0.002800004 17 8 -0.001398605 0.003355397 0.002439655 18 8 0.000488020 -0.002168080 0.002273719 19 8 0.000440472 0.000841715 -0.002873420 20 1 0.001195851 -0.001157223 0.001416713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355397 RMS 0.001059064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005810340 RMS 0.001394633 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 2.92D-04 DEPred=-1.32D-04 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.44D-01 DXMaxT set to 1.41D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77897. Iteration 1 RMS(Cart)= 0.01990949 RMS(Int)= 0.00040479 Iteration 2 RMS(Cart)= 0.00039943 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00032 -0.00029 0.00000 -0.00029 2.05651 R2 2.05310 0.00031 -0.00058 0.00000 -0.00058 2.05252 R3 2.05619 0.00016 -0.00062 0.00000 -0.00062 2.05557 R4 2.85913 -0.00082 -0.00292 0.00000 -0.00292 2.85621 R5 2.05967 0.00001 -0.00046 0.00000 -0.00046 2.05921 R6 2.90868 -0.00381 -0.00605 0.00000 -0.00605 2.90263 R7 2.77000 -0.00132 0.00176 0.00000 0.00176 2.77176 R8 2.06499 0.00026 -0.00141 0.00000 -0.00141 2.06358 R9 2.88874 -0.00092 -0.00226 0.00000 -0.00226 2.88648 R10 2.67758 -0.00102 0.00106 0.00000 0.00106 2.67864 R11 2.06344 0.00019 -0.00071 0.00000 -0.00071 2.06273 R12 2.06227 0.00022 -0.00031 0.00000 -0.00031 2.06196 R13 2.87771 -0.00054 -0.00185 0.00000 -0.00185 2.87586 R14 2.06089 0.00019 -0.00068 0.00000 -0.00068 2.06021 R15 2.05615 0.00018 -0.00057 0.00000 -0.00057 2.05558 R16 2.05798 0.00015 -0.00053 0.00000 -0.00053 2.05745 R17 2.44656 0.00306 0.00240 0.00000 0.00240 2.44896 R18 2.67679 0.00085 0.00493 0.00000 0.00493 2.68172 R19 1.82890 0.00144 -0.00025 0.00000 -0.00025 1.82865 A1 1.88890 0.00020 0.00126 0.00000 0.00126 1.89016 A2 1.89207 0.00029 0.00078 0.00000 0.00078 1.89285 A3 1.91221 -0.00030 -0.00069 0.00000 -0.00069 1.91153 A4 1.90968 0.00013 0.00093 0.00000 0.00093 1.91061 A5 1.93304 -0.00006 -0.00120 0.00000 -0.00120 1.93184 A6 1.92707 -0.00024 -0.00101 0.00000 -0.00101 1.92606 A7 1.93101 -0.00049 0.00234 0.00000 0.00234 1.93336 A8 2.00774 0.00006 -0.00024 0.00000 -0.00024 2.00750 A9 1.92152 0.00213 -0.00077 0.00000 -0.00077 1.92075 A10 1.87730 0.00140 0.00384 0.00000 0.00384 1.88114 A11 1.74771 0.00065 0.00041 0.00000 0.00041 1.74811 A12 1.96043 -0.00369 -0.00524 0.00000 -0.00524 1.95518 A13 1.89895 -0.00041 0.00056 0.00000 0.00056 1.89951 A14 1.93494 0.00225 0.00109 0.00000 0.00109 1.93602 A15 1.97768 -0.00354 -0.00551 0.00000 -0.00551 1.97217 A16 1.91118 -0.00038 0.00319 0.00000 0.00319 1.91437 A17 1.88770 0.00091 -0.00023 0.00000 -0.00023 1.88747 A18 1.85196 0.00122 0.00110 0.00000 0.00110 1.85306 A19 1.89732 0.00017 -0.00084 0.00000 -0.00084 1.89648 A20 1.89656 -0.00001 0.00089 0.00000 0.00089 1.89745 A21 1.96521 -0.00051 -0.00158 0.00000 -0.00158 1.96363 A22 1.86373 -0.00003 0.00083 0.00000 0.00083 1.86456 A23 1.91773 0.00015 0.00020 0.00000 0.00020 1.91793 A24 1.92030 0.00025 0.00061 0.00000 0.00061 1.92092 A25 1.93571 0.00005 -0.00025 0.00000 -0.00025 1.93546 A26 1.93279 0.00002 -0.00061 0.00000 -0.00061 1.93217 A27 1.93500 -0.00048 -0.00103 0.00000 -0.00103 1.93397 A28 1.88517 0.00003 0.00066 0.00000 0.00066 1.88583 A29 1.88374 0.00019 0.00058 0.00000 0.00058 1.88432 A30 1.88962 0.00021 0.00073 0.00000 0.00073 1.89035 A31 2.00093 -0.00581 -0.00634 0.00000 -0.00634 1.99459 A32 1.93619 -0.00463 -0.00579 0.00000 -0.00579 1.93040 A33 1.79335 -0.00227 -0.00562 0.00000 -0.00562 1.78772 D1 -1.08587 0.00004 0.00094 0.00000 0.00094 -1.08492 D2 1.04562 0.00156 0.00774 0.00000 0.00773 1.05335 D3 -3.00150 -0.00161 -0.00036 0.00000 -0.00036 -3.00186 D4 3.11487 0.00002 0.00056 0.00000 0.00056 3.11543 D5 -1.03684 0.00154 0.00735 0.00000 0.00735 -1.02948 D6 1.19923 -0.00163 -0.00074 0.00000 -0.00074 1.19849 D7 0.99680 0.00005 0.00086 0.00000 0.00086 0.99766 D8 3.12828 0.00157 0.00765 0.00000 0.00765 3.13593 D9 -0.91884 -0.00160 -0.00044 0.00000 -0.00044 -0.91928 D10 2.83363 -0.00087 0.01228 0.00000 0.01227 2.84590 D11 -1.34686 -0.00021 0.01727 0.00000 0.01727 -1.32960 D12 0.73325 0.00055 0.01572 0.00000 0.01572 0.74897 D13 -1.28938 -0.00038 0.01816 0.00000 0.01816 -1.27122 D14 0.81332 0.00028 0.02315 0.00000 0.02315 0.83647 D15 2.89344 0.00104 0.02160 0.00000 0.02160 2.91504 D16 0.61720 -0.00062 0.01820 0.00000 0.01821 0.63540 D17 2.71989 0.00004 0.02319 0.00000 0.02320 2.74309 D18 -1.48318 0.00080 0.02165 0.00000 0.02165 -1.46153 D19 -0.98057 -0.00094 -0.03886 0.00000 -0.03886 -1.01943 D20 -3.01442 -0.00153 -0.04142 0.00000 -0.04142 -3.05584 D21 1.28125 -0.00208 -0.04405 0.00000 -0.04405 1.23721 D22 1.19345 -0.00094 -0.00115 0.00000 -0.00115 1.19230 D23 -0.82871 -0.00099 -0.00216 0.00000 -0.00216 -0.83087 D24 -2.96058 -0.00096 -0.00252 0.00000 -0.00252 -2.96311 D25 -2.99431 -0.00027 0.00231 0.00000 0.00231 -2.99201 D26 1.26671 -0.00033 0.00129 0.00000 0.00129 1.26801 D27 -0.86516 -0.00030 0.00093 0.00000 0.00093 -0.86423 D28 -0.96079 0.00126 0.00424 0.00000 0.00424 -0.95655 D29 -2.98295 0.00121 0.00323 0.00000 0.00323 -2.97973 D30 1.16836 0.00124 0.00286 0.00000 0.00286 1.17122 D31 1.60188 -0.00310 -0.01415 0.00000 -0.01415 1.58773 D32 -0.50487 -0.00097 -0.01121 0.00000 -0.01121 -0.51607 D33 -2.55413 -0.00161 -0.01538 0.00000 -0.01538 -2.56951 D34 1.08287 -0.00002 0.00075 0.00000 0.00075 1.08361 D35 -1.00993 -0.00010 0.00048 0.00000 0.00048 -1.00945 D36 -3.10786 -0.00007 0.00064 0.00000 0.00064 -3.10722 D37 -3.08276 -0.00004 -0.00125 0.00000 -0.00125 -3.08401 D38 1.10763 -0.00012 -0.00152 0.00000 -0.00152 1.10611 D39 -0.99030 -0.00008 -0.00136 0.00000 -0.00136 -0.99165 D40 -1.03555 0.00017 0.00025 0.00000 0.00025 -1.03530 D41 -3.12835 0.00008 -0.00002 0.00000 -0.00002 -3.12837 D42 1.05691 0.00012 0.00014 0.00000 0.00014 1.05706 D43 -1.33369 -0.00194 -0.05469 0.00000 -0.05469 -1.38838 Item Value Threshold Converged? Maximum Force 0.005810 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.085869 0.001800 NO RMS Displacement 0.019791 0.001200 NO Predicted change in Energy=-2.382500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.310048 -2.047880 1.510932 2 6 0 1.120465 -1.472210 1.068067 3 1 0 1.352552 -0.644015 1.731349 4 1 0 1.991032 -2.117836 0.975883 5 6 0 0.695796 -0.965032 -0.290934 6 1 0 0.488003 -1.795119 -0.965619 7 6 0 -0.534497 -0.045431 -0.285829 8 1 0 -0.574498 0.495132 -1.233800 9 6 0 -1.817940 -0.852297 -0.099067 10 1 0 -1.829359 -1.261036 0.913000 11 1 0 -1.799741 -1.702349 -0.782932 12 6 0 -3.069397 -0.019145 -0.335099 13 1 0 -3.103322 0.349602 -1.360498 14 1 0 -3.091560 0.839241 0.332672 15 1 0 -3.966549 -0.610989 -0.161235 16 8 0 1.837515 -0.352453 -0.978386 17 8 0 2.379455 0.634147 -0.336230 18 8 0 -0.510147 0.906309 0.764332 19 8 0 0.115440 2.106100 0.336538 20 1 0 1.055347 1.884309 0.398083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088256 0.000000 3 H 1.762452 1.086147 0.000000 4 H 1.765469 1.087759 1.774975 0.000000 5 C 2.137307 1.511442 2.150351 2.147422 0.000000 6 H 2.495769 2.154102 3.057143 2.476423 1.089689 7 C 2.819824 2.570531 2.826352 3.502153 1.536005 8 H 3.844852 3.470147 3.715278 4.276944 2.152840 9 C 2.924012 3.221912 3.666855 4.155162 2.523567 10 H 2.356631 2.961436 3.342899 3.915795 2.813092 11 H 3.135668 3.465078 4.168769 4.199527 2.648283 12 C 4.352499 4.651367 4.920803 5.633039 3.882438 13 H 5.064003 5.201664 5.513766 6.123673 4.159991 14 H 4.614618 4.860531 4.889426 5.915300 4.241268 15 H 4.811453 5.303828 5.645866 6.249512 4.677566 16 O 3.377031 2.440489 2.768188 2.638051 1.466754 17 O 3.858461 2.827338 2.638770 3.073421 2.322527 18 O 3.155529 2.899741 2.609267 3.930153 2.463697 19 O 4.321183 3.788074 3.322510 4.665645 3.187849 20 H 4.154036 3.423351 2.873734 4.150485 2.953433 6 7 8 9 10 6 H 0.000000 7 C 2.137528 0.000000 8 H 2.538913 1.091997 0.000000 9 C 2.637650 1.527462 2.156231 0.000000 10 H 3.030614 2.142792 3.044266 1.091549 0.000000 11 H 2.296901 2.143206 2.556057 1.091142 1.752662 12 C 4.025759 2.535515 2.701234 1.521841 2.153541 13 H 4.201592 2.812442 2.536175 2.165174 3.063647 14 H 4.630192 2.775565 2.984602 2.160974 2.518153 15 H 4.678913 3.480569 3.725575 2.163011 2.478734 16 O 1.975508 2.490048 2.569328 3.792809 4.224788 17 O 3.142459 2.992571 3.090436 4.459135 4.781884 18 O 3.359575 1.417477 2.041014 2.355520 2.541616 19 O 4.129639 2.332133 2.353124 3.560874 3.930924 20 H 3.964814 2.592148 2.692443 3.998993 4.298821 11 12 13 14 15 11 H 0.000000 12 C 2.155402 0.000000 13 H 2.498682 1.090215 0.000000 14 H 3.061544 1.087766 1.762586 0.000000 15 H 2.504522 1.088756 1.762421 1.764289 0.000000 16 O 3.884592 4.960111 5.005074 5.237824 5.867004 17 O 4.808787 5.487875 5.584885 5.515569 6.469370 18 O 3.295782 2.935128 3.398439 2.618115 3.886590 19 O 4.407428 3.887280 4.040501 3.448159 4.928791 20 H 4.733967 4.601543 4.768906 4.277065 5.635493 16 17 18 19 20 16 O 0.000000 17 O 1.295933 0.000000 18 O 3.183248 3.104047 0.000000 19 O 3.277049 2.782988 1.419107 0.000000 20 H 2.740357 1.963513 1.881859 0.967680 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.305328 -2.020897 1.541574 2 6 0 1.117979 -1.453214 1.092533 3 1 0 1.349813 -0.615833 1.744270 4 1 0 1.987603 -2.101680 1.012136 5 6 0 0.697868 -0.965187 -0.274871 6 1 0 0.490355 -1.804670 -0.937916 7 6 0 -0.530745 -0.043404 -0.286515 8 1 0 -0.567225 0.483320 -1.242386 9 6 0 -1.816160 -0.845150 -0.091447 10 1 0 -1.831029 -1.239036 0.926449 11 1 0 -1.797695 -1.705136 -0.762770 12 6 0 -3.065453 -0.013291 -0.342995 13 1 0 -3.095965 0.340493 -1.373759 14 1 0 -3.087824 0.854798 0.312104 15 1 0 -3.964149 -0.600921 -0.162924 16 8 0 1.842540 -0.364769 -0.968118 17 8 0 2.384572 0.630135 -0.338984 18 8 0 -0.507453 0.923535 0.749693 19 8 0 0.121473 2.115822 0.306106 20 1 0 1.060803 1.893267 0.373418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3220323 1.1690162 0.9434371 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 512.0192835918 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 = 512.0067872963 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001525 0.000190 -0.001476 Ang= 0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005518 -0.000684 0.005250 Ang= -0.88 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) = -497.862740298 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000330765 -0.000184755 0.000118136 2 6 0.000027110 0.000336153 -0.000130922 3 1 0.000171869 0.000427315 0.000324660 4 1 0.000336641 -0.000197662 -0.000050361 5 6 -0.000110303 0.000042507 -0.000028765 6 1 -0.000011706 -0.000106335 -0.000261635 7 6 0.000331554 0.000933836 -0.000394673 8 1 0.000059014 0.000066842 -0.000686604 9 6 0.000186325 0.000335333 0.000581665 10 1 -0.000085058 -0.000187126 0.000358321 11 1 0.000256664 -0.000209093 -0.000306564 12 6 0.000301049 0.000141697 -0.000029695 13 1 -0.000045824 0.000168928 -0.000370707 14 1 -0.000044422 0.000303860 0.000204309 15 1 -0.000205727 -0.000321613 0.000075281 16 8 -0.000787269 -0.001567866 -0.001103897 17 8 0.000604793 0.001171182 0.001092584 18 8 0.000385780 -0.000484336 0.001025341 19 8 -0.001814870 0.000746969 -0.000876149 20 1 0.000775144 -0.001415837 0.000459676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814870 RMS 0.000577323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308466 RMS 0.000428173 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 Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00278 0.00338 0.00483 0.00771 Eigenvalues --- 0.01450 0.03229 0.03508 0.04298 0.04395 Eigenvalues --- 0.04734 0.04839 0.05311 0.05537 0.05545 Eigenvalues --- 0.05666 0.05832 0.07861 0.07901 0.08282 Eigenvalues --- 0.12157 0.15911 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16865 0.17630 0.19648 Eigenvalues --- 0.20190 0.21966 0.22806 0.25685 0.28377 Eigenvalues --- 0.28620 0.29217 0.29947 0.33198 0.33854 Eigenvalues --- 0.33962 0.34017 0.34047 0.34150 0.34224 Eigenvalues --- 0.34265 0.34305 0.34353 0.34595 0.38746 Eigenvalues --- 0.39713 0.51259 0.52152 0.61028 RFO step: Lambda=-7.37662914D-05 EMin= 2.53611178D-03 Quartic linear search produced a step of 0.00684. Iteration 1 RMS(Cart)= 0.01553987 RMS(Int)= 0.00007021 Iteration 2 RMS(Cart)= 0.00010120 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00039 0.00000 0.00121 0.00121 2.05772 R2 2.05252 0.00056 0.00000 0.00153 0.00153 2.05405 R3 2.05557 0.00039 0.00000 0.00126 0.00126 2.05682 R4 2.85621 0.00016 0.00001 0.00141 0.00142 2.85763 R5 2.05921 0.00025 0.00000 0.00087 0.00087 2.06008 R6 2.90263 -0.00003 0.00001 0.00094 0.00095 2.90358 R7 2.77176 -0.00030 0.00000 -0.00018 -0.00019 2.77158 R8 2.06358 0.00063 0.00000 0.00175 0.00175 2.06533 R9 2.88648 -0.00036 0.00000 0.00021 0.00022 2.88670 R10 2.67864 -0.00033 0.00000 -0.00010 -0.00011 2.67854 R11 2.06273 0.00040 0.00000 0.00128 0.00128 2.06401 R12 2.06196 0.00036 0.00000 0.00117 0.00118 2.06314 R13 2.87586 0.00017 0.00000 0.00130 0.00131 2.87717 R14 2.06021 0.00041 0.00000 0.00131 0.00132 2.06152 R15 2.05558 0.00037 0.00000 0.00118 0.00118 2.05676 R16 2.05745 0.00036 0.00000 0.00120 0.00121 2.05866 R17 2.44896 0.00169 0.00000 0.00290 0.00290 2.45185 R18 2.68172 -0.00090 -0.00001 -0.00070 -0.00070 2.68102 R19 1.82865 0.00111 0.00000 0.00225 0.00225 1.83090 A1 1.89016 0.00004 0.00000 0.00001 0.00001 1.89017 A2 1.89285 0.00006 0.00000 0.00011 0.00011 1.89296 A3 1.91153 -0.00007 0.00000 -0.00004 -0.00004 1.91148 A4 1.91061 -0.00001 0.00000 -0.00044 -0.00045 1.91017 A5 1.93184 0.00001 0.00000 0.00042 0.00043 1.93227 A6 1.92606 -0.00003 0.00000 -0.00006 -0.00006 1.92600 A7 1.93336 0.00029 0.00000 0.00233 0.00233 1.93568 A8 2.00750 -0.00024 0.00000 -0.00083 -0.00083 2.00667 A9 1.92075 -0.00021 0.00000 -0.00153 -0.00153 1.91923 A10 1.88114 -0.00003 -0.00001 0.00100 0.00099 1.88213 A11 1.74811 -0.00009 0.00000 0.00007 0.00007 1.74818 A12 1.95518 0.00031 0.00001 -0.00076 -0.00075 1.95443 A13 1.89951 -0.00011 0.00000 -0.00012 -0.00012 1.89939 A14 1.93602 0.00001 0.00000 -0.00038 -0.00038 1.93564 A15 1.97217 0.00012 0.00001 -0.00126 -0.00125 1.97093 A16 1.91437 0.00011 -0.00001 0.00075 0.00074 1.91511 A17 1.88747 0.00031 0.00000 0.00346 0.00346 1.89093 A18 1.85306 -0.00043 0.00000 -0.00233 -0.00233 1.85072 A19 1.89648 0.00018 0.00000 0.00158 0.00158 1.89806 A20 1.89745 -0.00019 0.00000 -0.00222 -0.00222 1.89523 A21 1.96363 -0.00016 0.00000 -0.00020 -0.00020 1.96343 A22 1.86456 -0.00001 0.00000 0.00016 0.00016 1.86472 A23 1.91793 0.00000 0.00000 0.00052 0.00052 1.91844 A24 1.92092 0.00018 0.00000 0.00018 0.00018 1.92110 A25 1.93546 0.00009 0.00000 0.00063 0.00063 1.93609 A26 1.93217 0.00010 0.00000 0.00072 0.00072 1.93289 A27 1.93397 -0.00025 0.00000 -0.00119 -0.00119 1.93279 A28 1.88583 -0.00006 0.00000 -0.00009 -0.00009 1.88574 A29 1.88432 0.00006 0.00000 -0.00008 -0.00008 1.88424 A30 1.89035 0.00007 0.00000 0.00001 0.00001 1.89036 A31 1.99459 -0.00066 0.00001 -0.00180 -0.00179 1.99281 A32 1.93040 -0.00173 0.00001 -0.00497 -0.00496 1.92544 A33 1.78772 -0.00231 0.00001 -0.00923 -0.00922 1.77850 D1 -1.08492 -0.00003 0.00000 -0.00193 -0.00193 -1.08685 D2 1.05335 -0.00002 -0.00002 0.00064 0.00062 1.05398 D3 -3.00186 0.00004 0.00000 -0.00242 -0.00241 -3.00427 D4 3.11543 -0.00005 0.00000 -0.00217 -0.00218 3.11325 D5 -1.02948 -0.00004 -0.00001 0.00039 0.00038 -1.02911 D6 1.19849 0.00002 0.00000 -0.00266 -0.00266 1.19583 D7 0.99766 -0.00002 0.00000 -0.00186 -0.00186 0.99580 D8 3.13593 -0.00001 -0.00001 0.00071 0.00069 3.13662 D9 -0.91928 0.00005 0.00000 -0.00235 -0.00234 -0.92162 D10 2.84590 -0.00011 -0.00002 -0.02205 -0.02208 2.82382 D11 -1.32960 -0.00003 -0.00003 -0.02144 -0.02148 -1.35107 D12 0.74897 -0.00050 -0.00003 -0.02553 -0.02556 0.72341 D13 -1.27122 0.00008 -0.00004 -0.01881 -0.01884 -1.29006 D14 0.83647 0.00016 -0.00004 -0.01820 -0.01824 0.81823 D15 2.91504 -0.00031 -0.00004 -0.02228 -0.02232 2.89271 D16 0.63540 0.00010 -0.00004 -0.01855 -0.01858 0.61682 D17 2.74309 0.00018 -0.00004 -0.01794 -0.01798 2.72511 D18 -1.46153 -0.00029 -0.00004 -0.02202 -0.02207 -1.48360 D19 -1.01943 0.00024 0.00008 0.00584 0.00592 -1.01351 D20 -3.05584 0.00004 0.00008 0.00376 0.00384 -3.05200 D21 1.23721 0.00001 0.00009 0.00286 0.00295 1.24016 D22 1.19230 -0.00002 0.00000 0.00118 0.00118 1.19348 D23 -0.83087 -0.00001 0.00000 0.00133 0.00134 -0.82953 D24 -2.96311 0.00000 0.00000 0.00280 0.00280 -2.96030 D25 -2.99201 -0.00008 0.00000 0.00127 0.00127 -2.99074 D26 1.26801 -0.00006 0.00000 0.00143 0.00143 1.26943 D27 -0.86423 -0.00006 0.00000 0.00289 0.00289 -0.86134 D28 -0.95655 0.00011 -0.00001 0.00445 0.00444 -0.95212 D29 -2.97973 0.00012 -0.00001 0.00460 0.00460 -2.97513 D30 1.17122 0.00013 -0.00001 0.00607 0.00606 1.17728 D31 1.58773 0.00009 0.00003 -0.00418 -0.00416 1.58358 D32 -0.51607 -0.00006 0.00002 -0.00561 -0.00559 -0.52167 D33 -2.56951 -0.00012 0.00003 -0.00699 -0.00696 -2.57647 D34 1.08361 -0.00009 0.00000 -0.00248 -0.00248 1.08113 D35 -1.00945 -0.00015 0.00000 -0.00325 -0.00325 -1.01271 D36 -3.10722 -0.00012 0.00000 -0.00295 -0.00295 -3.11017 D37 -3.08401 0.00003 0.00000 -0.00024 -0.00024 -3.08425 D38 1.10611 -0.00002 0.00000 -0.00102 -0.00101 1.10510 D39 -0.99165 0.00000 0.00000 -0.00072 -0.00071 -0.99236 D40 -1.03530 0.00013 0.00000 0.00037 0.00037 -1.03493 D41 -3.12837 0.00008 0.00000 -0.00040 -0.00040 -3.12877 D42 1.05706 0.00010 0.00000 -0.00010 -0.00010 1.05695 D43 -1.38838 0.00003 0.00011 0.00974 0.00985 -1.37853 Item Value Threshold Converged? Maximum Force 0.002308 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.058297 0.001800 NO RMS Displacement 0.015541 0.001200 NO Predicted change in Energy=-3.703941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.322815 -2.028794 1.528931 2 6 0 1.129882 -1.458836 1.071234 3 1 0 1.369534 -0.622710 1.723102 4 1 0 1.999580 -2.106635 0.978237 5 6 0 0.692314 -0.967213 -0.290222 6 1 0 0.478549 -1.803800 -0.955692 7 6 0 -0.537094 -0.045604 -0.282840 8 1 0 -0.573671 0.501194 -1.228440 9 6 0 -1.821894 -0.852234 -0.103609 10 1 0 -1.838191 -1.266672 0.906803 11 1 0 -1.800178 -1.698963 -0.792470 12 6 0 -3.072259 -0.016800 -0.341816 13 1 0 -3.101272 0.357988 -1.365914 14 1 0 -3.098562 0.838308 0.331010 15 1 0 -3.970392 -0.610600 -0.175868 16 8 0 1.828320 -0.361404 -0.992761 17 8 0 2.377782 0.628948 -0.359742 18 8 0 -0.514910 0.896034 0.776361 19 8 0 0.120731 2.093379 0.357873 20 1 0 1.057560 1.853459 0.417049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088897 0.000000 3 H 1.763632 1.086955 0.000000 4 H 1.766597 1.088424 1.775898 0.000000 5 C 2.138411 1.512191 2.151926 2.148538 0.000000 6 H 2.499646 2.156772 3.060191 2.478976 1.090149 7 C 2.820461 2.570905 2.827028 3.503267 1.536510 8 H 3.848067 3.468762 3.708208 4.276893 2.153877 9 C 2.940962 3.234379 3.684396 4.165042 2.523745 10 H 2.374410 2.978829 3.372023 3.929266 2.815316 11 H 3.163035 3.480849 4.187302 4.211859 2.645795 12 C 4.367418 4.661992 4.935640 5.642118 3.883035 13 H 5.079491 5.209915 5.521948 6.130914 4.159876 14 H 4.621808 4.868731 4.902691 5.923060 4.244593 15 H 4.832105 5.318606 5.667544 6.261840 4.677722 16 O 3.377228 2.439723 2.766709 2.638180 1.466655 17 O 3.854033 2.822018 2.630865 3.068654 2.322362 18 O 3.134129 2.887508 2.598852 3.921662 2.463063 19 O 4.290050 3.761050 3.286412 4.642741 3.180245 20 H 4.104634 3.377053 2.816828 4.109097 2.930840 6 7 8 9 10 6 H 0.000000 7 C 2.139045 0.000000 8 H 2.548441 1.092925 0.000000 9 C 2.631266 1.527576 2.157562 0.000000 10 H 3.020709 2.144554 3.046904 1.092225 0.000000 11 H 2.286970 2.142125 2.556380 1.091765 1.753809 12 C 4.022245 2.536015 2.701364 1.522532 2.155029 13 H 4.201992 2.812641 2.535385 2.166763 3.065964 14 H 4.629477 2.778350 2.986738 2.162569 2.520121 15 H 4.671716 3.481120 3.725817 2.163250 2.479695 16 O 1.975794 2.489760 2.563041 3.788875 4.227430 17 O 3.143327 2.992898 3.079291 4.460581 4.792905 18 O 3.357986 1.417421 2.044158 2.353508 2.538777 19 O 4.128134 2.327766 2.352368 3.558567 3.927932 20 H 3.949077 2.576666 2.682754 3.985363 4.284910 11 12 13 14 15 11 H 0.000000 12 C 2.156606 0.000000 13 H 2.500547 1.090911 0.000000 14 H 3.063617 1.088391 1.763595 0.000000 15 H 2.504907 1.089394 1.763446 1.765317 0.000000 16 O 3.872362 4.955619 4.995764 5.240787 5.861270 17 O 4.802268 5.488193 5.577261 5.523705 6.470673 18 O 3.293502 2.936601 3.401193 2.622390 3.888065 19 O 4.403980 3.890708 4.045285 3.455398 4.932917 20 H 4.716917 4.596646 4.765635 4.279169 5.630581 16 17 18 19 20 16 O 0.000000 17 O 1.297466 0.000000 18 O 3.194005 3.119252 0.000000 19 O 3.281163 2.784566 1.418734 0.000000 20 H 2.736284 1.961075 1.875748 0.968871 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.320507 -1.983662 1.579143 2 6 0 1.129525 -1.425197 1.110845 3 1 0 1.367190 -0.573731 1.743295 4 1 0 1.999244 -2.075390 1.036654 5 6 0 0.697195 -0.966285 -0.263641 6 1 0 0.485468 -1.818549 -0.909583 7 6 0 -0.531784 -0.044277 -0.282948 8 1 0 -0.564625 0.479636 -1.241553 9 6 0 -1.817625 -0.845853 -0.089101 10 1 0 -1.837831 -1.235865 0.930918 11 1 0 -1.793792 -1.708912 -0.757316 12 6 0 -3.066702 -0.015893 -0.351929 13 1 0 -3.091775 0.334169 -1.384844 14 1 0 -3.095058 0.855159 0.300037 15 1 0 -3.965726 -0.605173 -0.175056 16 8 0 1.836066 -0.377998 -0.976360 17 8 0 2.383681 0.627073 -0.365322 18 8 0 -0.513030 0.922553 0.753377 19 8 0 0.124724 2.109235 0.308557 20 1 0 1.061213 1.870436 0.376933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262616 1.1649111 0.9458304 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 512.0325990894 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 = 512.0200891139 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003705 -0.000647 -0.000382 Ang= 0.43 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) = -497.862773658 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 -0.000074371 0.000096063 -0.000009792 2 6 -0.000080486 0.000028271 -0.000104080 3 1 -0.000032712 -0.000059526 -0.000047103 4 1 -0.000035891 0.000035937 -0.000060177 5 6 0.000188347 0.000034251 0.000091574 6 1 0.000107275 0.000073103 0.000084534 7 6 -0.000248726 0.000223152 0.000155897 8 1 0.000000127 -0.000054158 0.000035756 9 6 0.000077428 0.000012818 0.000047410 10 1 0.000055490 0.000022006 -0.000029739 11 1 -0.000028879 0.000052091 -0.000015590 12 6 0.000132846 0.000033802 0.000034459 13 1 0.000034973 -0.000032322 0.000056478 14 1 0.000020389 -0.000043893 -0.000023333 15 1 0.000074028 -0.000026149 0.000003221 16 8 -0.000114867 -0.000452648 -0.000302866 17 8 0.000012719 0.000205950 0.000277449 18 8 -0.000447950 -0.000537120 -0.000078046 19 8 0.000161955 0.000221725 0.000005248 20 1 0.000198306 0.000166645 -0.000121300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537120 RMS 0.000152107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522370 RMS 0.000127648 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 3 2 4 6 5 7 8 DE= -3.34D-05 DEPred=-3.70D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 2.3787D-01 2.0222D-01 Trust test= 9.01D-01 RLast= 6.74D-02 DXMaxT set to 2.02D-01 ITU= 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00316 0.00337 0.00480 0.00783 Eigenvalues --- 0.01462 0.03390 0.03524 0.04338 0.04524 Eigenvalues --- 0.04661 0.04818 0.05222 0.05535 0.05544 Eigenvalues --- 0.05666 0.05833 0.07825 0.07925 0.08275 Eigenvalues --- 0.12156 0.15880 0.15990 0.16000 0.16000 Eigenvalues --- 0.16008 0.16055 0.16895 0.18260 0.19961 Eigenvalues --- 0.20249 0.21972 0.22446 0.25644 0.28036 Eigenvalues --- 0.28907 0.29663 0.31006 0.32117 0.33866 Eigenvalues --- 0.33967 0.34031 0.34079 0.34158 0.34217 Eigenvalues --- 0.34277 0.34327 0.34535 0.35281 0.38958 Eigenvalues --- 0.41426 0.49895 0.50692 0.60008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.08306583D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89993 0.10007 Iteration 1 RMS(Cart)= 0.00614097 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 0.00000 -0.00012 0.00027 0.00015 2.05787 R2 2.05405 -0.00008 -0.00015 0.00015 0.00000 2.05404 R3 2.05682 -0.00004 -0.00013 0.00018 0.00006 2.05688 R4 2.85763 -0.00030 -0.00014 -0.00047 -0.00061 2.85702 R5 2.06008 -0.00013 -0.00009 -0.00012 -0.00021 2.05988 R6 2.90358 0.00000 -0.00010 0.00034 0.00025 2.90383 R7 2.77158 -0.00017 0.00002 -0.00045 -0.00043 2.77114 R8 2.06533 -0.00006 -0.00018 0.00028 0.00011 2.06544 R9 2.88670 -0.00031 -0.00002 -0.00085 -0.00087 2.88583 R10 2.67854 -0.00024 0.00001 -0.00050 -0.00049 2.67805 R11 2.06401 -0.00004 -0.00013 0.00020 0.00007 2.06408 R12 2.06314 -0.00003 -0.00012 0.00020 0.00008 2.06322 R13 2.87717 -0.00026 -0.00013 -0.00045 -0.00059 2.87658 R14 2.06152 -0.00007 -0.00013 0.00014 0.00001 2.06153 R15 2.05676 -0.00005 -0.00012 0.00015 0.00003 2.05679 R16 2.05866 -0.00005 -0.00012 0.00016 0.00004 2.05870 R17 2.45185 0.00030 -0.00029 0.00098 0.00069 2.45254 R18 2.68102 0.00052 0.00007 0.00093 0.00100 2.68202 R19 1.83090 0.00014 -0.00023 0.00081 0.00058 1.83149 A1 1.89017 0.00000 0.00000 -0.00023 -0.00023 1.88995 A2 1.89296 0.00010 -0.00001 0.00066 0.00065 1.89361 A3 1.91148 -0.00009 0.00000 -0.00051 -0.00051 1.91098 A4 1.91017 0.00004 0.00004 0.00020 0.00025 1.91042 A5 1.93227 0.00001 -0.00004 0.00009 0.00005 1.93232 A6 1.92600 -0.00007 0.00001 -0.00021 -0.00020 1.92580 A7 1.93568 0.00003 -0.00023 -0.00011 -0.00034 1.93534 A8 2.00667 -0.00028 0.00008 -0.00129 -0.00121 2.00546 A9 1.91923 0.00007 0.00015 0.00024 0.00040 1.91962 A10 1.88213 0.00009 -0.00010 0.00039 0.00029 1.88242 A11 1.74818 -0.00008 -0.00001 -0.00032 -0.00033 1.74785 A12 1.95443 0.00020 0.00008 0.00123 0.00131 1.95574 A13 1.89939 0.00009 0.00001 0.00088 0.00089 1.90028 A14 1.93564 -0.00025 0.00004 -0.00163 -0.00160 1.93405 A15 1.97093 0.00010 0.00012 0.00002 0.00014 1.97107 A16 1.91511 0.00010 -0.00007 0.00075 0.00068 1.91579 A17 1.89093 -0.00004 -0.00035 0.00131 0.00097 1.89190 A18 1.85072 0.00000 0.00023 -0.00128 -0.00105 1.84967 A19 1.89806 -0.00001 -0.00016 0.00003 -0.00013 1.89793 A20 1.89523 0.00004 0.00022 -0.00022 0.00000 1.89523 A21 1.96343 -0.00010 0.00002 -0.00051 -0.00049 1.96294 A22 1.86472 0.00000 -0.00002 0.00034 0.00032 1.86505 A23 1.91844 0.00004 -0.00005 0.00018 0.00013 1.91857 A24 1.92110 0.00002 -0.00002 0.00022 0.00020 1.92130 A25 1.93609 -0.00003 -0.00006 -0.00001 -0.00007 1.93602 A26 1.93289 -0.00001 -0.00007 0.00016 0.00008 1.93297 A27 1.93279 -0.00008 0.00012 -0.00070 -0.00058 1.93220 A28 1.88574 0.00002 0.00001 0.00014 0.00015 1.88589 A29 1.88424 0.00005 0.00001 0.00021 0.00021 1.88445 A30 1.89036 0.00005 0.00000 0.00023 0.00023 1.89059 A31 1.99281 -0.00043 0.00018 -0.00160 -0.00142 1.99139 A32 1.92544 0.00006 0.00050 -0.00038 0.00011 1.92555 A33 1.77850 0.00044 0.00092 0.00042 0.00135 1.77985 D1 -1.08685 -0.00003 0.00019 -0.00369 -0.00350 -1.09035 D2 1.05398 -0.00009 -0.00006 -0.00423 -0.00429 1.04968 D3 -3.00427 0.00001 0.00024 -0.00338 -0.00314 -3.00741 D4 3.11325 0.00001 0.00022 -0.00314 -0.00293 3.11033 D5 -1.02911 -0.00005 -0.00004 -0.00368 -0.00372 -1.03283 D6 1.19583 0.00005 0.00027 -0.00284 -0.00257 1.19326 D7 0.99580 -0.00001 0.00019 -0.00332 -0.00313 0.99266 D8 3.13662 -0.00007 -0.00007 -0.00386 -0.00393 3.13269 D9 -0.92162 0.00003 0.00023 -0.00301 -0.00278 -0.92440 D10 2.82382 0.00008 0.00221 0.00078 0.00299 2.82681 D11 -1.35107 0.00010 0.00215 0.00125 0.00340 -1.34767 D12 0.72341 0.00000 0.00256 -0.00150 0.00106 0.72447 D13 -1.29006 0.00000 0.00189 0.00003 0.00191 -1.28815 D14 0.81823 0.00002 0.00183 0.00050 0.00233 0.82056 D15 2.89271 -0.00008 0.00223 -0.00225 -0.00002 2.89270 D16 0.61682 0.00005 0.00186 0.00045 0.00231 0.61913 D17 2.72511 0.00007 0.00180 0.00093 0.00273 2.72783 D18 -1.48360 -0.00003 0.00221 -0.00183 0.00038 -1.48321 D19 -1.01351 0.00006 -0.00059 -0.00007 -0.00066 -1.01418 D20 -3.05200 0.00004 -0.00038 0.00012 -0.00026 -3.05227 D21 1.24016 -0.00010 -0.00029 -0.00062 -0.00091 1.23924 D22 1.19348 -0.00003 -0.00012 -0.00905 -0.00917 1.18432 D23 -0.82953 -0.00005 -0.00013 -0.00935 -0.00948 -0.83901 D24 -2.96030 -0.00004 -0.00028 -0.00913 -0.00941 -2.96972 D25 -2.99074 -0.00002 -0.00013 -0.00851 -0.00863 -2.99937 D26 1.26943 -0.00003 -0.00014 -0.00880 -0.00895 1.26048 D27 -0.86134 -0.00003 -0.00029 -0.00859 -0.00888 -0.87022 D28 -0.95212 -0.00001 -0.00044 -0.00729 -0.00773 -0.95985 D29 -2.97513 -0.00003 -0.00046 -0.00758 -0.00805 -2.98318 D30 1.17728 -0.00002 -0.00061 -0.00737 -0.00798 1.16930 D31 1.58358 0.00016 0.00042 0.00140 0.00182 1.58539 D32 -0.52167 0.00001 0.00056 -0.00062 -0.00006 -0.52173 D33 -2.57647 -0.00009 0.00070 -0.00148 -0.00078 -2.57725 D34 1.08113 0.00002 0.00025 -0.00076 -0.00051 1.08062 D35 -1.01271 0.00001 0.00033 -0.00104 -0.00071 -1.01342 D36 -3.11017 0.00001 0.00030 -0.00097 -0.00067 -3.11084 D37 -3.08425 -0.00002 0.00002 -0.00094 -0.00092 -3.08517 D38 1.10510 -0.00003 0.00010 -0.00122 -0.00112 1.10398 D39 -0.99236 -0.00003 0.00007 -0.00115 -0.00108 -0.99345 D40 -1.03493 0.00001 -0.00004 -0.00029 -0.00032 -1.03526 D41 -3.12877 0.00001 0.00004 -0.00056 -0.00052 -3.12929 D42 1.05695 0.00001 0.00001 -0.00050 -0.00049 1.05647 D43 -1.37853 0.00010 -0.00099 0.00263 0.00164 -1.37689 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.020806 0.001800 NO RMS Displacement 0.006144 0.001200 NO Predicted change in Energy=-4.417046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.314377 -2.023886 1.528518 2 6 0 1.125328 -1.457982 1.072470 3 1 0 1.365943 -0.621673 1.723744 4 1 0 1.992956 -2.109075 0.982844 5 6 0 0.693571 -0.967153 -0.290768 6 1 0 0.481842 -1.804233 -0.956092 7 6 0 -0.535987 -0.045504 -0.287156 8 1 0 -0.572061 0.499688 -1.233767 9 6 0 -1.819268 -0.853543 -0.107327 10 1 0 -1.831338 -1.273283 0.900994 11 1 0 -1.799887 -1.696455 -0.800989 12 6 0 -3.070312 -0.017047 -0.336067 13 1 0 -3.102954 0.363772 -1.357835 14 1 0 -3.094490 0.833979 0.342020 15 1 0 -3.967438 -0.612500 -0.170460 16 8 0 1.832396 -0.363211 -0.989865 17 8 0 2.379088 0.627790 -0.354723 18 8 0 -0.516736 0.896739 0.771221 19 8 0 0.117959 2.095237 0.352805 20 1 0 1.055655 1.857385 0.411660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088976 0.000000 3 H 1.763549 1.086953 0.000000 4 H 1.767101 1.088454 1.776075 0.000000 5 C 2.137820 1.511869 2.151674 2.148133 0.000000 6 H 2.499916 2.156161 3.059674 2.477068 1.090040 7 C 2.816698 2.569756 2.827194 3.502396 1.536641 8 H 3.845051 3.468766 3.709472 4.277654 2.154691 9 C 2.932256 3.229228 3.681324 4.159072 2.522086 10 H 2.358237 2.967388 3.365132 3.915415 2.808768 11 H 3.162898 3.481897 4.189500 4.211648 2.647553 12 C 4.354331 4.654425 4.928362 5.634962 3.882212 13 H 5.070512 5.206106 5.517088 6.128788 4.162162 14 H 4.603861 4.857315 4.891170 5.912218 4.241922 15 H 4.817933 5.309990 5.659774 6.252691 4.676031 16 O 3.377052 2.439610 2.765512 2.639205 1.466426 17 O 3.852404 2.821212 2.628240 3.070604 2.321401 18 O 3.129584 2.886493 2.599491 3.921512 2.463079 19 O 4.288129 3.762722 3.289154 4.646375 3.181784 20 H 4.106231 3.381300 2.821980 4.115530 2.933007 6 7 8 9 10 6 H 0.000000 7 C 2.139295 0.000000 8 H 2.548699 1.092981 0.000000 9 C 2.630460 1.527114 2.157690 0.000000 10 H 3.013549 2.144079 3.047360 1.092262 0.000000 11 H 2.289533 2.141754 2.553017 1.091807 1.754084 12 C 4.024459 2.534957 2.704466 1.522223 2.154879 13 H 4.208611 2.811259 2.537574 2.166444 3.065822 14 H 4.629839 2.777641 2.992908 2.162368 2.519634 15 H 4.672638 3.479937 3.727756 2.162574 2.479430 16 O 1.975267 2.490778 2.566222 3.788660 4.222147 17 O 3.142598 2.992582 3.081949 4.458895 4.787336 18 O 3.357978 1.417163 2.044673 2.352004 2.540475 19 O 4.129345 2.328082 2.353533 3.558072 3.930291 20 H 3.950627 2.577334 2.683325 3.985431 4.286637 11 12 13 14 15 11 H 0.000000 12 C 2.156512 0.000000 13 H 2.500519 1.090916 0.000000 14 H 3.063586 1.088408 1.763710 0.000000 15 H 2.504157 1.089415 1.763604 1.765496 0.000000 16 O 3.873847 4.958208 5.002158 5.242269 5.862734 17 O 4.802613 5.487452 5.579311 5.521595 6.469209 18 O 3.292867 2.929478 3.391968 2.613994 3.882256 19 O 4.402988 3.886047 4.037145 3.451190 4.929109 20 H 4.717459 4.593060 4.759834 4.275033 5.627669 16 17 18 19 20 16 O 0.000000 17 O 1.297829 0.000000 18 O 3.194890 3.118634 0.000000 19 O 3.284208 2.786880 1.419263 0.000000 20 H 2.738366 1.962326 1.877376 0.969180 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.312034 -1.980352 1.576768 2 6 0 1.124879 -1.425094 1.111107 3 1 0 1.363020 -0.574091 1.743996 4 1 0 1.992761 -2.078118 1.039887 5 6 0 0.698630 -0.965616 -0.264733 6 1 0 0.489430 -1.817712 -0.911536 7 6 0 -0.530797 -0.044056 -0.287148 8 1 0 -0.563019 0.479298 -1.246142 9 6 0 -1.814903 -0.847691 -0.093964 10 1 0 -1.831053 -1.244209 0.923656 11 1 0 -1.792883 -1.706280 -0.768043 12 6 0 -3.064904 -0.016587 -0.346802 13 1 0 -3.093417 0.340715 -1.377152 14 1 0 -3.091657 0.849759 0.311500 15 1 0 -3.962770 -0.608038 -0.171170 16 8 0 1.840320 -0.377918 -0.972943 17 8 0 2.384622 0.627349 -0.358506 18 8 0 -0.515626 0.922195 0.749423 19 8 0 0.120908 2.110753 0.306183 20 1 0 1.058327 1.874261 0.374212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3279023 1.1660277 0.9458255 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 512.1019804310 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 = 512.0894655698 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000511 -0.000209 Ang= -0.06 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) = -497.862777219 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000074623 0.000059875 -0.000008743 2 6 0.000012796 -0.000056566 0.000021180 3 1 -0.000017641 -0.000059197 -0.000053820 4 1 -0.000060440 0.000034049 0.000005248 5 6 0.000094057 0.000037395 -0.000070088 6 1 -0.000006426 0.000015609 0.000038590 7 6 -0.000039938 0.000082154 0.000135949 8 1 -0.000004382 -0.000030216 0.000107581 9 6 -0.000042954 -0.000066806 -0.000009076 10 1 -0.000035171 0.000032288 -0.000082736 11 1 -0.000017712 0.000055044 0.000025408 12 6 -0.000061096 0.000000801 0.000018872 13 1 0.000012866 -0.000022784 0.000064401 14 1 0.000003149 -0.000079514 -0.000067195 15 1 0.000042269 0.000022545 -0.000025232 16 8 -0.000077847 -0.000070281 0.000072107 17 8 -0.000012432 0.000080637 -0.000001082 18 8 0.000036158 -0.000078593 -0.000156593 19 8 0.000239930 0.000018923 0.000009822 20 1 -0.000139809 0.000024638 -0.000024591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239930 RMS 0.000065410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173100 RMS 0.000055548 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 3 2 4 6 5 7 8 9 DE= -3.56D-06 DEPred=-4.42D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 3.4010D-01 8.8094D-02 Trust test= 8.06D-01 RLast= 2.94D-02 DXMaxT set to 2.02D-01 ITU= 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00210 0.00336 0.00354 0.00466 0.00782 Eigenvalues --- 0.01416 0.03385 0.03505 0.04349 0.04522 Eigenvalues --- 0.04788 0.04988 0.05407 0.05535 0.05562 Eigenvalues --- 0.05671 0.05822 0.07817 0.07928 0.08316 Eigenvalues --- 0.12141 0.15903 0.15930 0.16000 0.16002 Eigenvalues --- 0.16009 0.16059 0.17180 0.18311 0.19797 Eigenvalues --- 0.20270 0.21834 0.24174 0.25443 0.27885 Eigenvalues --- 0.29193 0.29877 0.31238 0.32783 0.33866 Eigenvalues --- 0.33974 0.34039 0.34132 0.34164 0.34277 Eigenvalues --- 0.34296 0.34500 0.34561 0.35554 0.38924 Eigenvalues --- 0.40195 0.50231 0.52067 0.59146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.66440663D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83622 0.15284 0.01094 Iteration 1 RMS(Cart)= 0.00347880 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 -0.00009 -0.00004 -0.00013 -0.00016 2.05770 R2 2.05404 -0.00008 -0.00002 -0.00014 -0.00016 2.05388 R3 2.05688 -0.00007 -0.00002 -0.00010 -0.00012 2.05676 R4 2.85702 -0.00002 0.00008 -0.00021 -0.00012 2.85689 R5 2.05988 -0.00003 0.00002 -0.00014 -0.00011 2.05976 R6 2.90383 -0.00002 -0.00005 0.00034 0.00029 2.90412 R7 2.77114 -0.00010 0.00007 -0.00047 -0.00040 2.77075 R8 2.06544 -0.00011 -0.00004 -0.00013 -0.00017 2.06527 R9 2.88583 0.00011 0.00014 -0.00002 0.00012 2.88595 R10 2.67805 -0.00015 0.00008 -0.00054 -0.00046 2.67759 R11 2.06408 -0.00009 -0.00003 -0.00014 -0.00017 2.06391 R12 2.06322 -0.00006 -0.00003 -0.00008 -0.00010 2.06311 R13 2.87658 -0.00004 0.00008 -0.00028 -0.00020 2.87638 R14 2.06153 -0.00007 -0.00002 -0.00012 -0.00013 2.06140 R15 2.05679 -0.00010 -0.00002 -0.00020 -0.00022 2.05658 R16 2.05870 -0.00005 -0.00002 -0.00007 -0.00009 2.05861 R17 2.45254 0.00006 -0.00014 0.00032 0.00018 2.45272 R18 2.68202 0.00008 -0.00016 0.00036 0.00020 2.68222 R19 1.83149 -0.00014 -0.00012 0.00006 -0.00006 1.83143 A1 1.88995 -0.00002 0.00004 -0.00023 -0.00020 1.88975 A2 1.89361 -0.00001 -0.00011 0.00025 0.00014 1.89376 A3 1.91098 0.00004 0.00008 0.00003 0.00011 1.91109 A4 1.91042 0.00001 -0.00004 0.00007 0.00003 1.91045 A5 1.93232 -0.00002 -0.00001 -0.00006 -0.00007 1.93225 A6 1.92580 0.00000 0.00003 -0.00005 -0.00002 1.92578 A7 1.93534 -0.00004 0.00003 -0.00027 -0.00024 1.93510 A8 2.00546 0.00007 0.00021 -0.00029 -0.00008 2.00538 A9 1.91962 0.00001 -0.00005 0.00006 0.00001 1.91963 A10 1.88242 0.00000 -0.00006 0.00001 -0.00005 1.88237 A11 1.74785 0.00004 0.00005 -0.00002 0.00003 1.74789 A12 1.95574 -0.00009 -0.00021 0.00054 0.00033 1.95607 A13 1.90028 0.00001 -0.00014 -0.00007 -0.00021 1.90007 A14 1.93405 0.00002 0.00027 -0.00051 -0.00024 1.93380 A15 1.97107 -0.00013 -0.00001 0.00004 0.00003 1.97110 A16 1.91579 -0.00005 -0.00012 -0.00015 -0.00027 1.91552 A17 1.89190 -0.00002 -0.00020 0.00010 -0.00010 1.89180 A18 1.84967 0.00017 0.00020 0.00060 0.00080 1.85048 A19 1.89793 0.00000 0.00000 0.00041 0.00042 1.89835 A20 1.89523 -0.00003 0.00002 -0.00037 -0.00035 1.89488 A21 1.96294 0.00010 0.00008 0.00023 0.00031 1.96325 A22 1.86505 0.00002 -0.00005 0.00010 0.00005 1.86510 A23 1.91857 -0.00004 -0.00003 0.00004 0.00002 1.91859 A24 1.92130 -0.00005 -0.00004 -0.00042 -0.00045 1.92085 A25 1.93602 -0.00002 0.00000 -0.00013 -0.00012 1.93590 A26 1.93297 0.00000 -0.00002 0.00012 0.00010 1.93307 A27 1.93220 0.00000 0.00011 -0.00022 -0.00011 1.93209 A28 1.88589 0.00000 -0.00002 0.00002 0.00000 1.88589 A29 1.88445 0.00000 -0.00003 0.00004 0.00001 1.88446 A30 1.89059 0.00001 -0.00004 0.00018 0.00014 1.89073 A31 1.99139 0.00000 0.00025 -0.00025 0.00001 1.99140 A32 1.92555 -0.00003 0.00004 0.00013 0.00016 1.92571 A33 1.77985 -0.00001 -0.00012 0.00034 0.00022 1.78007 D1 -1.09035 -0.00001 0.00059 -0.00270 -0.00211 -1.09245 D2 1.04968 0.00002 0.00070 -0.00312 -0.00243 1.04726 D3 -3.00741 -0.00004 0.00054 -0.00257 -0.00203 -3.00944 D4 3.11033 -0.00001 0.00050 -0.00239 -0.00189 3.10844 D5 -1.03283 0.00002 0.00061 -0.00281 -0.00221 -1.03504 D6 1.19326 -0.00003 0.00045 -0.00226 -0.00181 1.19145 D7 0.99266 0.00000 0.00053 -0.00240 -0.00187 0.99079 D8 3.13269 0.00003 0.00064 -0.00283 -0.00219 3.13050 D9 -0.92440 -0.00003 0.00048 -0.00227 -0.00179 -0.92619 D10 2.82681 -0.00003 -0.00025 -0.00347 -0.00372 2.82310 D11 -1.34767 -0.00007 -0.00032 -0.00402 -0.00434 -1.35201 D12 0.72447 0.00008 0.00011 -0.00357 -0.00346 0.72101 D13 -1.28815 -0.00003 -0.00011 -0.00402 -0.00413 -1.29227 D14 0.82056 -0.00007 -0.00018 -0.00457 -0.00475 0.81581 D15 2.89270 0.00008 0.00025 -0.00412 -0.00387 2.88882 D16 0.61913 -0.00002 -0.00018 -0.00378 -0.00395 0.61518 D17 2.72783 -0.00007 -0.00025 -0.00432 -0.00457 2.72326 D18 -1.48321 0.00008 0.00018 -0.00388 -0.00370 -1.48691 D19 -1.01418 -0.00006 0.00004 -0.00282 -0.00277 -1.01695 D20 -3.05227 -0.00004 0.00000 -0.00252 -0.00252 -3.05479 D21 1.23924 -0.00003 0.00012 -0.00273 -0.00261 1.23663 D22 1.18432 -0.00001 0.00149 -0.00082 0.00067 1.18499 D23 -0.83901 -0.00001 0.00154 -0.00096 0.00058 -0.83843 D24 -2.96972 0.00001 0.00151 -0.00032 0.00119 -2.96853 D25 -2.99937 -0.00001 0.00140 -0.00132 0.00008 -2.99930 D26 1.26048 -0.00002 0.00145 -0.00146 -0.00001 1.26047 D27 -0.87022 0.00001 0.00142 -0.00083 0.00060 -0.86963 D28 -0.95985 0.00003 0.00122 -0.00096 0.00026 -0.95959 D29 -2.98318 0.00002 0.00127 -0.00110 0.00017 -2.98301 D30 1.16930 0.00005 0.00124 -0.00046 0.00078 1.17008 D31 1.58539 -0.00011 -0.00025 -0.00187 -0.00212 1.58327 D32 -0.52173 -0.00002 0.00007 -0.00188 -0.00181 -0.52353 D33 -2.57725 -0.00004 0.00020 -0.00207 -0.00186 -2.57912 D34 1.08062 -0.00002 0.00011 -0.00194 -0.00183 1.07879 D35 -1.01342 -0.00002 0.00015 -0.00196 -0.00181 -1.01523 D36 -3.11084 -0.00003 0.00014 -0.00212 -0.00198 -3.11282 D37 -3.08517 0.00002 0.00015 -0.00123 -0.00108 -3.08625 D38 1.10398 0.00002 0.00019 -0.00125 -0.00105 1.10292 D39 -0.99345 0.00001 0.00019 -0.00141 -0.00122 -0.99467 D40 -1.03526 -0.00001 0.00005 -0.00133 -0.00128 -1.03653 D41 -3.12929 -0.00001 0.00009 -0.00135 -0.00126 -3.13055 D42 1.05647 -0.00002 0.00008 -0.00150 -0.00142 1.05504 D43 -1.37689 0.00003 -0.00038 0.00673 0.00635 -1.37053 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.012345 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-9.857694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.315944 -2.018765 1.532798 2 6 0 1.126979 -1.455955 1.073290 3 1 0 1.371101 -0.618753 1.721965 4 1 0 1.992852 -2.109172 0.982940 5 6 0 0.692930 -0.967224 -0.289902 6 1 0 0.479526 -1.805434 -0.953165 7 6 0 -0.536482 -0.045128 -0.285440 8 1 0 -0.571857 0.501254 -1.231289 9 6 0 -1.819988 -0.853474 -0.108073 10 1 0 -1.833524 -1.274746 0.899493 11 1 0 -1.799551 -1.695231 -0.803020 12 6 0 -3.070978 -0.017310 -0.337614 13 1 0 -3.101436 0.365879 -1.358487 14 1 0 -3.097341 0.832007 0.342348 15 1 0 -3.967975 -0.613864 -0.175613 16 8 0 1.830626 -0.365318 -0.992147 17 8 0 2.377194 0.628585 -0.361256 18 8 0 -0.517223 0.895688 0.773880 19 8 0 0.120399 2.093668 0.358080 20 1 0 1.057447 1.852339 0.412439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088889 0.000000 3 H 1.763285 1.086868 0.000000 4 H 1.767070 1.088390 1.775974 0.000000 5 C 2.137777 1.511804 2.151501 2.148015 0.000000 6 H 2.500455 2.155887 3.059320 2.476068 1.089980 7 C 2.815646 2.569763 2.828001 3.502370 1.536794 8 H 3.844328 3.468111 3.708262 4.277250 2.154605 9 C 2.934717 3.231596 3.686079 4.159908 2.522054 10 H 2.361113 2.971131 3.372893 3.917191 2.809306 11 H 3.167971 3.484590 4.193732 4.212282 2.646837 12 C 4.356088 4.656522 4.933119 5.635790 3.882218 13 H 5.071937 5.206929 5.519263 6.128615 4.161280 14 H 4.603758 4.859416 4.896429 5.913625 4.243009 15 H 4.821242 5.312949 5.666264 6.253771 4.675677 16 O 3.376906 2.439394 2.764380 2.639757 1.466216 17 O 3.852876 2.822458 2.628285 3.074068 2.321302 18 O 3.124766 2.885008 2.599646 3.920888 2.463035 19 O 4.281391 3.758264 3.283544 4.643317 3.180681 20 H 4.097618 3.374369 2.814166 4.110234 2.928496 6 7 8 9 10 6 H 0.000000 7 C 2.139347 0.000000 8 H 2.550210 1.092892 0.000000 9 C 2.628339 1.527177 2.157482 0.000000 10 H 3.010676 2.144376 3.047328 1.092174 0.000000 11 H 2.286674 2.141513 2.552488 1.091753 1.753999 12 C 4.022732 2.535186 2.704287 1.522116 2.154733 13 H 4.207395 2.810578 2.536389 2.166210 3.065571 14 H 4.629084 2.778756 2.993960 2.162257 2.519137 15 H 4.669549 3.480038 3.727137 2.162365 2.479617 16 O 1.975077 2.491015 2.565163 3.787725 4.222719 17 O 3.142603 2.991512 3.077349 4.458356 4.789812 18 O 3.357418 1.416920 2.044325 2.352574 2.541497 19 O 4.129326 2.328101 2.353953 3.559220 3.931559 20 H 3.946919 2.574494 2.679907 3.983966 4.286442 11 12 13 14 15 11 H 0.000000 12 C 2.156050 0.000000 13 H 2.500325 1.090846 0.000000 14 H 3.063178 1.088293 1.763557 0.000000 15 H 2.503009 1.089368 1.763513 1.765454 0.000000 16 O 3.870740 4.957343 4.999408 5.243980 5.861081 17 O 4.800050 5.486376 5.574842 5.523312 6.468331 18 O 3.292999 2.930981 3.392026 2.616732 3.884324 19 O 4.403421 3.889101 4.038821 3.456282 4.932581 20 H 4.714343 4.593698 4.758366 4.278814 5.628749 16 17 18 19 20 16 O 0.000000 17 O 1.297923 0.000000 18 O 3.197090 3.120501 0.000000 19 O 3.285514 2.785145 1.419369 0.000000 20 H 2.736543 1.959058 1.877606 0.969151 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.312804 -1.972144 1.584579 2 6 0 1.126034 -1.421130 1.114772 3 1 0 1.367750 -0.568229 1.743592 4 1 0 1.992002 -2.076664 1.044297 5 6 0 0.698015 -0.966103 -0.261927 6 1 0 0.487078 -1.820383 -0.905175 7 6 0 -0.531005 -0.043776 -0.285513 8 1 0 -0.562111 0.479070 -1.244720 9 6 0 -1.815606 -0.847071 -0.093708 10 1 0 -1.833622 -1.243303 0.923897 11 1 0 -1.792570 -1.705756 -0.767542 12 6 0 -3.065244 -0.016426 -0.349191 13 1 0 -3.091182 0.341420 -1.379345 14 1 0 -3.094139 0.849447 0.309451 15 1 0 -3.963182 -0.608500 -0.176330 16 8 0 1.838956 -0.382112 -0.973966 17 8 0 2.383258 0.626903 -0.365503 18 8 0 -0.515857 0.922931 0.750302 19 8 0 0.124051 2.110058 0.307747 20 1 0 1.060753 1.869839 0.372059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3270321 1.1655051 0.9462391 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 512.1040754233 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 = 512.0915590729 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000700 -0.000142 0.000179 Ang= 0.08 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) = -497.862778519 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.000023979 0.000031226 0.000007244 2 6 0.000033385 -0.000036305 0.000000112 3 1 -0.000002184 -0.000014275 -0.000006085 4 1 -0.000025987 0.000008335 0.000008406 5 6 -0.000005564 -0.000003263 -0.000055795 6 1 0.000003829 -0.000000372 0.000004576 7 6 0.000020852 0.000023214 0.000046602 8 1 -0.000013832 -0.000008189 0.000028646 9 6 -0.000007867 -0.000026547 -0.000028331 10 1 -0.000001961 0.000008388 -0.000022121 11 1 -0.000003605 0.000023606 0.000017038 12 6 -0.000044163 0.000002798 0.000020355 13 1 0.000002267 -0.000004412 0.000021906 14 1 -0.000006636 -0.000013549 -0.000019033 15 1 0.000011731 0.000017459 -0.000009417 16 8 0.000015554 0.000018196 0.000091203 17 8 -0.000011647 -0.000004832 -0.000044017 18 8 -0.000003697 -0.000037226 -0.000053758 19 8 0.000072863 0.000003415 -0.000006861 20 1 -0.000057316 0.000012334 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091203 RMS 0.000026952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058827 RMS 0.000018072 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 3 2 4 6 5 7 8 9 10 DE= -1.30D-06 DEPred=-9.86D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.4010D-01 5.0640D-02 Trust test= 1.32D+00 RLast= 1.69D-02 DXMaxT set to 2.02D-01 ITU= 1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00142 0.00334 0.00366 0.00461 0.00772 Eigenvalues --- 0.01454 0.03369 0.03574 0.04363 0.04571 Eigenvalues --- 0.04788 0.05061 0.05339 0.05538 0.05541 Eigenvalues --- 0.05673 0.05807 0.07813 0.07959 0.08337 Eigenvalues --- 0.12135 0.15896 0.15982 0.16000 0.16007 Eigenvalues --- 0.16020 0.16120 0.16998 0.18496 0.20027 Eigenvalues --- 0.20540 0.21866 0.24107 0.25579 0.27820 Eigenvalues --- 0.29233 0.29786 0.31182 0.33106 0.33855 Eigenvalues --- 0.33972 0.34040 0.34115 0.34157 0.34271 Eigenvalues --- 0.34287 0.34419 0.34537 0.35325 0.38727 Eigenvalues --- 0.39994 0.51186 0.51304 0.60070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.68001590D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36890 -0.31160 -0.05705 -0.00025 Iteration 1 RMS(Cart)= 0.00341467 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 -0.00003 -0.00005 -0.00007 -0.00013 2.05758 R2 2.05388 -0.00002 -0.00006 -0.00001 -0.00006 2.05382 R3 2.05676 -0.00003 -0.00004 -0.00006 -0.00010 2.05666 R4 2.85689 0.00002 -0.00008 0.00013 0.00005 2.85694 R5 2.05976 0.00000 -0.00005 0.00000 -0.00005 2.05971 R6 2.90412 0.00003 0.00012 0.00030 0.00042 2.90454 R7 2.77075 -0.00001 -0.00017 -0.00015 -0.00032 2.77043 R8 2.06527 -0.00003 -0.00006 -0.00002 -0.00008 2.06519 R9 2.88595 0.00004 -0.00001 0.00012 0.00011 2.88606 R10 2.67759 -0.00006 -0.00020 -0.00027 -0.00047 2.67713 R11 2.06391 -0.00002 -0.00006 -0.00004 -0.00010 2.06381 R12 2.06311 -0.00003 -0.00003 -0.00008 -0.00011 2.06300 R13 2.87638 0.00003 -0.00011 0.00016 0.00005 2.87643 R14 2.06140 -0.00002 -0.00005 -0.00004 -0.00009 2.06131 R15 2.05658 -0.00002 -0.00008 -0.00004 -0.00012 2.05646 R16 2.05861 -0.00002 -0.00003 -0.00004 -0.00007 2.05854 R17 2.45272 -0.00003 0.00011 -0.00004 0.00007 2.45279 R18 2.68222 0.00002 0.00013 -0.00005 0.00008 2.68230 R19 1.83143 -0.00006 0.00001 -0.00006 -0.00005 1.83138 A1 1.88975 -0.00001 -0.00009 -0.00024 -0.00032 1.88943 A2 1.89376 -0.00001 0.00009 0.00004 0.00013 1.89388 A3 1.91109 0.00002 0.00001 0.00011 0.00012 1.91120 A4 1.91045 0.00000 0.00003 -0.00003 0.00000 1.91044 A5 1.93225 0.00000 -0.00002 0.00001 -0.00001 1.93223 A6 1.92578 0.00001 -0.00002 0.00011 0.00009 1.92587 A7 1.93510 -0.00001 -0.00011 -0.00002 -0.00012 1.93498 A8 2.00538 0.00002 -0.00010 -0.00002 -0.00012 2.00526 A9 1.91963 -0.00003 0.00003 -0.00030 -0.00028 1.91935 A10 1.88237 0.00000 0.00000 0.00006 0.00006 1.88243 A11 1.74789 0.00001 -0.00001 0.00010 0.00010 1.74799 A12 1.95607 0.00000 0.00020 0.00020 0.00040 1.95647 A13 1.90007 0.00000 -0.00003 0.00012 0.00010 1.90016 A14 1.93380 0.00003 -0.00018 0.00013 -0.00005 1.93375 A15 1.97110 -0.00002 0.00002 0.00011 0.00013 1.97123 A16 1.91552 -0.00002 -0.00006 -0.00027 -0.00033 1.91518 A17 1.89180 0.00000 0.00002 -0.00008 -0.00006 1.89174 A18 1.85048 0.00001 0.00023 -0.00004 0.00019 1.85067 A19 1.89835 -0.00001 0.00015 0.00002 0.00017 1.89851 A20 1.89488 -0.00001 -0.00013 -0.00011 -0.00024 1.89464 A21 1.96325 0.00003 0.00009 0.00020 0.00028 1.96353 A22 1.86510 0.00001 0.00004 -0.00002 0.00002 1.86511 A23 1.91859 -0.00002 0.00001 -0.00011 -0.00010 1.91849 A24 1.92085 -0.00001 -0.00016 0.00002 -0.00014 1.92071 A25 1.93590 0.00000 -0.00005 -0.00005 -0.00010 1.93581 A26 1.93307 0.00001 0.00004 0.00014 0.00018 1.93325 A27 1.93209 0.00001 -0.00007 0.00007 0.00000 1.93209 A28 1.88589 -0.00001 0.00001 -0.00010 -0.00009 1.88580 A29 1.88446 0.00000 0.00001 -0.00005 -0.00004 1.88442 A30 1.89073 -0.00001 0.00006 -0.00002 0.00005 1.89078 A31 1.99140 0.00006 -0.00008 0.00033 0.00025 1.99165 A32 1.92571 0.00000 0.00007 -0.00002 0.00005 1.92576 A33 1.78007 -0.00001 0.00016 -0.00011 0.00005 1.78011 D1 -1.09245 -0.00001 -0.00098 -0.00221 -0.00319 -1.09564 D2 1.04726 -0.00001 -0.00114 -0.00216 -0.00330 1.04396 D3 -3.00944 -0.00001 -0.00093 -0.00216 -0.00309 -3.01253 D4 3.10844 -0.00001 -0.00087 -0.00199 -0.00286 3.10558 D5 -1.03504 0.00000 -0.00103 -0.00194 -0.00297 -1.03800 D6 1.19145 0.00000 -0.00082 -0.00194 -0.00276 1.18869 D7 0.99079 -0.00001 -0.00087 -0.00203 -0.00290 0.98789 D8 3.13050 0.00000 -0.00103 -0.00198 -0.00301 3.12749 D9 -0.92619 -0.00001 -0.00082 -0.00199 -0.00281 -0.92900 D10 2.82310 -0.00001 -0.00120 -0.00189 -0.00310 2.82000 D11 -1.35201 -0.00002 -0.00141 -0.00207 -0.00348 -1.35548 D12 0.72101 0.00000 -0.00122 -0.00196 -0.00318 0.71783 D13 -1.29227 -0.00001 -0.00142 -0.00188 -0.00330 -1.29557 D14 0.81581 -0.00001 -0.00162 -0.00206 -0.00368 0.81213 D15 2.88882 0.00001 -0.00144 -0.00194 -0.00338 2.88544 D16 0.61518 0.00000 -0.00133 -0.00163 -0.00296 0.61222 D17 2.72326 0.00000 -0.00154 -0.00180 -0.00334 2.71992 D18 -1.48691 0.00002 -0.00135 -0.00169 -0.00304 -1.48995 D19 -1.01695 -0.00003 -0.00106 -0.00224 -0.00330 -1.02025 D20 -3.05479 -0.00001 -0.00094 -0.00216 -0.00310 -3.05789 D21 1.23663 -0.00002 -0.00101 -0.00236 -0.00337 1.23326 D22 1.18499 -0.00001 -0.00028 -0.00291 -0.00319 1.18180 D23 -0.83843 -0.00001 -0.00033 -0.00284 -0.00317 -0.84160 D24 -2.96853 -0.00001 -0.00010 -0.00291 -0.00301 -2.97154 D25 -2.99930 0.00000 -0.00047 -0.00285 -0.00332 -3.00261 D26 1.26047 0.00000 -0.00052 -0.00277 -0.00329 1.25718 D27 -0.86963 0.00000 -0.00029 -0.00285 -0.00314 -0.87277 D28 -0.95959 -0.00001 -0.00035 -0.00310 -0.00344 -0.96303 D29 -2.98301 0.00000 -0.00040 -0.00302 -0.00342 -2.98643 D30 1.17008 -0.00001 -0.00017 -0.00310 -0.00327 1.16681 D31 1.58327 -0.00002 -0.00068 -0.00007 -0.00075 1.58252 D32 -0.52353 -0.00001 -0.00067 -0.00025 -0.00092 -0.52446 D33 -2.57912 0.00001 -0.00073 0.00013 -0.00061 -2.57972 D34 1.07879 0.00000 -0.00071 -0.00072 -0.00143 1.07736 D35 -1.01523 0.00000 -0.00071 -0.00066 -0.00137 -1.01660 D36 -3.11282 0.00000 -0.00077 -0.00077 -0.00154 -3.11436 D37 -3.08625 0.00000 -0.00045 -0.00064 -0.00109 -3.08734 D38 1.10292 0.00001 -0.00045 -0.00058 -0.00104 1.10189 D39 -0.99467 0.00000 -0.00051 -0.00070 -0.00121 -0.99588 D40 -1.03653 -0.00001 -0.00049 -0.00073 -0.00122 -1.03775 D41 -3.13055 0.00000 -0.00049 -0.00066 -0.00116 -3.13171 D42 1.05504 -0.00001 -0.00055 -0.00078 -0.00133 1.05371 D43 -1.37053 -0.00001 0.00244 0.00177 0.00421 -1.36632 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011013 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-3.420487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.316015 -2.012937 1.537414 2 6 0 1.127893 -1.453984 1.074856 3 1 0 1.375331 -0.615656 1.720758 4 1 0 1.991741 -2.109877 0.985115 5 6 0 0.693087 -0.967883 -0.289064 6 1 0 0.479138 -1.807439 -0.950400 7 6 0 -0.536416 -0.045530 -0.285510 8 1 0 -0.570711 0.501435 -1.231015 9 6 0 -1.820260 -0.854000 -0.110652 10 1 0 -1.833842 -1.278917 0.895326 11 1 0 -1.800130 -1.693168 -0.808639 12 6 0 -3.071230 -0.016889 -0.337011 13 1 0 -3.101096 0.370914 -1.356107 14 1 0 -3.098165 0.829338 0.346671 15 1 0 -3.968222 -0.614274 -0.178336 16 8 0 1.830605 -0.367879 -0.992873 17 8 0 2.375629 0.629579 -0.366194 18 8 0 -0.518527 0.894504 0.774197 19 8 0 0.120557 2.092407 0.360286 20 1 0 1.057245 1.849303 0.412405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088823 0.000000 3 H 1.762998 1.086834 0.000000 4 H 1.767057 1.088339 1.775901 0.000000 5 C 2.137836 1.511830 2.151489 2.148065 0.000000 6 H 2.501610 2.155800 3.059182 2.475006 1.089951 7 C 2.814317 2.569876 2.829299 3.502513 1.537018 8 H 3.843507 3.467846 3.707821 4.277422 2.154844 9 C 2.936482 3.233731 3.690890 4.160443 2.522244 10 H 2.360708 2.972331 3.379356 3.915819 2.808005 11 H 3.175576 3.489711 4.200290 4.215387 2.648043 12 C 4.355583 4.657386 4.936076 5.635804 3.882882 13 H 5.072658 5.208089 5.520763 6.129652 4.162546 14 H 4.599242 4.858331 4.897785 5.912169 4.243555 15 H 4.822317 5.314696 5.670989 6.253927 4.676014 16 O 3.376766 2.439043 2.762691 2.640636 1.466049 17 O 3.853392 2.823952 2.628036 3.078640 2.321375 18 O 3.119644 2.883833 2.600627 3.920744 2.463132 19 O 4.275241 3.755293 3.280084 4.642298 3.180380 20 H 4.090473 3.369798 2.808735 4.108087 2.925954 6 7 8 9 10 6 H 0.000000 7 C 2.139568 0.000000 8 H 2.551828 1.092852 0.000000 9 C 2.627061 1.527237 2.157264 0.000000 10 H 3.005979 2.144512 3.047372 1.092122 0.000000 11 H 2.286529 2.141343 2.550716 1.091694 1.753921 12 C 4.023360 2.535499 2.705642 1.522143 2.154646 13 H 4.210451 2.810194 2.536835 2.166129 3.065425 14 H 4.629480 2.779857 2.997439 2.162363 2.518785 15 H 4.668911 3.480265 3.727736 2.162358 2.479936 16 O 1.974995 2.491397 2.564905 3.787274 4.221784 17 O 3.142775 2.990366 3.073314 4.457779 4.790975 18 O 3.357092 1.416674 2.044040 2.352601 2.543322 19 O 4.129804 2.327969 2.353992 3.559475 3.933417 20 H 3.945023 2.572399 2.677278 3.982646 4.286882 11 12 13 14 15 11 H 0.000000 12 C 2.155932 0.000000 13 H 2.500534 1.090799 0.000000 14 H 3.063115 1.088230 1.763410 0.000000 15 H 2.502382 1.089331 1.763419 1.765402 0.000000 16 O 3.869441 4.957957 4.999943 5.245997 5.860937 17 O 4.798737 5.485166 5.571477 5.523632 6.467373 18 O 3.293011 2.929456 3.388511 2.615637 3.883828 19 O 4.402954 3.888812 4.035913 3.457702 4.932986 20 H 4.712181 4.592233 4.754479 4.279263 5.627922 16 17 18 19 20 16 O 0.000000 17 O 1.297960 0.000000 18 O 3.199152 3.121990 0.000000 19 O 3.287599 2.784419 1.419409 0.000000 20 H 2.736565 1.957570 1.877657 0.969124 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313076 -1.964646 1.590830 2 6 0 1.127171 -1.417713 1.117913 3 1 0 1.371833 -0.563247 1.743402 4 1 0 1.991284 -2.075754 1.048831 5 6 0 0.698689 -0.966429 -0.259902 6 1 0 0.487585 -1.822519 -0.900635 7 6 0 -0.530628 -0.044174 -0.285426 8 1 0 -0.560498 0.478563 -1.244685 9 6 0 -1.815422 -0.847819 -0.095918 10 1 0 -1.833679 -1.247005 0.920472 11 1 0 -1.792282 -1.704475 -0.772232 12 6 0 -3.065175 -0.016625 -0.349206 13 1 0 -3.090313 0.345128 -1.377965 14 1 0 -3.095053 0.846723 0.312596 15 1 0 -3.963004 -0.609700 -0.179482 16 8 0 1.839528 -0.384626 -0.973548 17 8 0 2.381894 0.628403 -0.369965 18 8 0 -0.517379 0.922513 0.750095 19 8 0 0.123833 2.109441 0.308765 20 1 0 1.060224 1.867658 0.371327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3268447 1.1651747 0.9464805 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 512.1052785612 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 = 512.0927609904 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 0.000008 -0.000138 Ang= 0.05 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) = -497.862778916 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000004875 -0.000000321 0.000017329 2 6 0.000014542 -0.000013502 -0.000011939 3 1 0.000006496 0.000018601 0.000006571 4 1 0.000001275 -0.000006207 0.000000773 5 6 -0.000091737 0.000018278 0.000020205 6 1 0.000006190 -0.000003064 -0.000011049 7 6 0.000002253 -0.000033837 -0.000033471 8 1 0.000001889 -0.000001580 -0.000014562 9 6 -0.000000039 -0.000006052 -0.000005967 10 1 -0.000002458 -0.000013573 0.000015233 11 1 0.000005918 -0.000004396 -0.000002680 12 6 0.000000521 0.000000525 0.000000429 13 1 -0.000002687 0.000008566 -0.000010636 14 1 -0.000000933 0.000007108 0.000001965 15 1 -0.000000633 -0.000005172 -0.000000679 16 8 0.000070198 0.000058256 0.000023868 17 8 -0.000034024 -0.000057242 -0.000031963 18 8 0.000031249 0.000015782 0.000036090 19 8 -0.000013044 0.000005486 0.000003623 20 1 0.000009899 0.000012343 -0.000003138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091737 RMS 0.000022851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073063 RMS 0.000014179 Search for a local minimum. Step number 11 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 3 2 4 6 5 7 8 9 10 11 DE= -3.97D-07 DEPred=-3.42D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.84D-02 DXMaxT set to 2.02D-01 ITU= 0 1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00331 0.00358 0.00453 0.00754 Eigenvalues --- 0.01568 0.03442 0.03579 0.04359 0.04545 Eigenvalues --- 0.04794 0.05089 0.05474 0.05539 0.05550 Eigenvalues --- 0.05682 0.05793 0.07801 0.07942 0.08351 Eigenvalues --- 0.12122 0.15847 0.15974 0.16002 0.16010 Eigenvalues --- 0.16072 0.16124 0.16732 0.18512 0.20139 Eigenvalues --- 0.20587 0.21903 0.24301 0.25626 0.28469 Eigenvalues --- 0.29281 0.29895 0.31982 0.33222 0.33859 Eigenvalues --- 0.33982 0.34044 0.34139 0.34170 0.34277 Eigenvalues --- 0.34339 0.34443 0.34622 0.36078 0.39580 Eigenvalues --- 0.40728 0.50533 0.51358 0.61985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.54089991D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00856 0.10118 -0.08438 -0.02542 0.00006 Iteration 1 RMS(Cart)= 0.00119716 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00001 -0.00002 0.00002 0.00000 2.05758 R2 2.05382 0.00002 -0.00002 0.00005 0.00003 2.05385 R3 2.05666 0.00001 -0.00001 0.00000 -0.00001 2.05665 R4 2.85694 0.00002 -0.00003 0.00007 0.00004 2.85698 R5 2.05971 0.00001 -0.00002 0.00002 0.00000 2.05971 R6 2.90454 -0.00003 0.00004 -0.00008 -0.00004 2.90450 R7 2.77043 0.00003 -0.00006 0.00005 -0.00001 2.77042 R8 2.06519 0.00001 -0.00002 0.00003 0.00001 2.06520 R9 2.88606 0.00001 -0.00001 0.00005 0.00004 2.88610 R10 2.67713 0.00005 -0.00007 0.00006 -0.00001 2.67712 R11 2.06381 0.00002 -0.00002 0.00005 0.00003 2.06384 R12 2.06300 0.00001 -0.00001 0.00000 -0.00001 2.06299 R13 2.87643 0.00001 -0.00004 0.00006 0.00002 2.87645 R14 2.06131 0.00001 -0.00002 0.00003 0.00001 2.06132 R15 2.05646 0.00001 -0.00002 0.00001 -0.00001 2.05644 R16 2.05854 0.00000 -0.00001 0.00000 -0.00001 2.05853 R17 2.45279 -0.00007 0.00004 -0.00009 -0.00005 2.45273 R18 2.68230 0.00001 0.00005 0.00004 0.00009 2.68238 R19 1.83138 0.00001 0.00001 0.00001 0.00001 1.83139 A1 1.88943 0.00000 -0.00003 -0.00008 -0.00011 1.88932 A2 1.89388 -0.00001 0.00003 0.00002 0.00005 1.89393 A3 1.91120 0.00002 0.00000 0.00014 0.00014 1.91134 A4 1.91044 0.00000 0.00001 -0.00001 0.00000 1.91044 A5 1.93223 -0.00001 -0.00001 -0.00008 -0.00009 1.93215 A6 1.92587 0.00000 -0.00001 0.00002 0.00001 1.92589 A7 1.93498 0.00001 -0.00004 0.00010 0.00006 1.93504 A8 2.00526 0.00001 -0.00004 0.00002 -0.00002 2.00524 A9 1.91935 -0.00003 0.00001 -0.00024 -0.00023 1.91913 A10 1.88243 -0.00001 0.00000 0.00008 0.00009 1.88252 A11 1.74799 0.00000 0.00000 0.00001 0.00001 1.74799 A12 1.95647 0.00002 0.00007 0.00003 0.00010 1.95657 A13 1.90016 0.00001 0.00000 0.00004 0.00004 1.90020 A14 1.93375 -0.00002 -0.00007 -0.00008 -0.00014 1.93361 A15 1.97123 -0.00001 0.00001 -0.00012 -0.00011 1.97112 A16 1.91518 0.00000 -0.00002 -0.00008 -0.00010 1.91509 A17 1.89174 0.00000 0.00001 0.00010 0.00011 1.89185 A18 1.85067 0.00002 0.00006 0.00014 0.00021 1.85088 A19 1.89851 0.00001 0.00004 0.00011 0.00016 1.89867 A20 1.89464 0.00000 -0.00004 -0.00013 -0.00017 1.89447 A21 1.96353 -0.00001 0.00002 0.00001 0.00004 1.96357 A22 1.86511 0.00000 0.00001 -0.00003 -0.00002 1.86509 A23 1.91849 0.00000 0.00000 0.00004 0.00005 1.91854 A24 1.92071 0.00001 -0.00005 -0.00002 -0.00006 1.92065 A25 1.93581 0.00001 -0.00002 0.00003 0.00001 1.93582 A26 1.93325 0.00000 0.00001 0.00005 0.00006 1.93331 A27 1.93209 -0.00001 -0.00003 -0.00004 -0.00007 1.93202 A28 1.88580 0.00000 0.00000 -0.00004 -0.00004 1.88576 A29 1.88442 0.00000 0.00001 -0.00001 0.00000 1.88442 A30 1.89078 0.00000 0.00002 0.00002 0.00004 1.89082 A31 1.99165 -0.00001 -0.00003 -0.00005 -0.00009 1.99156 A32 1.92576 0.00003 0.00002 0.00006 0.00008 1.92583 A33 1.78011 0.00003 0.00006 0.00011 0.00017 1.78028 D1 -1.09564 -0.00001 -0.00035 -0.00122 -0.00157 -1.09721 D2 1.04396 -0.00001 -0.00040 -0.00101 -0.00142 1.04254 D3 -3.01253 0.00000 -0.00033 -0.00116 -0.00149 -3.01402 D4 3.10558 -0.00001 -0.00031 -0.00116 -0.00147 3.10412 D5 -1.03800 -0.00001 -0.00036 -0.00095 -0.00131 -1.03932 D6 1.18869 0.00000 -0.00029 -0.00110 -0.00139 1.18731 D7 0.98789 -0.00001 -0.00031 -0.00110 -0.00141 0.98648 D8 3.12749 0.00000 -0.00037 -0.00090 -0.00126 3.12623 D9 -0.92900 0.00001 -0.00029 -0.00104 -0.00133 -0.93033 D10 2.82000 -0.00001 -0.00036 -0.00088 -0.00124 2.81876 D11 -1.35548 -0.00002 -0.00042 -0.00100 -0.00142 -1.35691 D12 0.71783 -0.00001 -0.00038 -0.00095 -0.00133 0.71650 D13 -1.29557 0.00000 -0.00043 -0.00067 -0.00110 -1.29667 D14 0.81213 -0.00001 -0.00049 -0.00079 -0.00128 0.81085 D15 2.88544 0.00000 -0.00045 -0.00074 -0.00119 2.88425 D16 0.61222 0.00001 -0.00040 -0.00059 -0.00099 0.61122 D17 2.71992 0.00000 -0.00046 -0.00072 -0.00118 2.71874 D18 -1.48995 0.00001 -0.00042 -0.00066 -0.00109 -1.49104 D19 -1.02025 0.00000 -0.00035 -0.00084 -0.00119 -1.02144 D20 -3.05789 0.00000 -0.00031 -0.00087 -0.00118 -3.05907 D21 1.23326 0.00000 -0.00034 -0.00099 -0.00132 1.23194 D22 1.18180 0.00000 -0.00019 -0.00047 -0.00065 1.18115 D23 -0.84160 0.00000 -0.00020 -0.00042 -0.00063 -0.84222 D24 -2.97154 0.00000 -0.00013 -0.00032 -0.00046 -2.97200 D25 -3.00261 -0.00001 -0.00024 -0.00052 -0.00076 -3.00337 D26 1.25718 0.00000 -0.00026 -0.00048 -0.00073 1.25644 D27 -0.87277 0.00000 -0.00019 -0.00038 -0.00056 -0.87333 D28 -0.96303 0.00001 -0.00020 -0.00037 -0.00057 -0.96360 D29 -2.98643 0.00001 -0.00021 -0.00033 -0.00054 -2.98697 D30 1.16681 0.00001 -0.00014 -0.00022 -0.00037 1.16645 D31 1.58252 0.00002 -0.00019 0.00085 0.00065 1.58317 D32 -0.52446 0.00001 -0.00021 0.00081 0.00060 -0.52386 D33 -2.57972 0.00001 -0.00023 0.00078 0.00055 -2.57917 D34 1.07736 -0.00001 -0.00023 -0.00051 -0.00073 1.07663 D35 -1.01660 -0.00001 -0.00023 -0.00050 -0.00073 -1.01733 D36 -3.11436 -0.00001 -0.00025 -0.00052 -0.00077 -3.11513 D37 -3.08734 0.00000 -0.00015 -0.00032 -0.00047 -3.08781 D38 1.10189 0.00000 -0.00015 -0.00031 -0.00047 1.10142 D39 -0.99588 0.00000 -0.00017 -0.00034 -0.00051 -0.99639 D40 -1.03775 0.00000 -0.00016 -0.00034 -0.00050 -1.03825 D41 -3.13171 0.00000 -0.00016 -0.00033 -0.00049 -3.13220 D42 1.05371 0.00000 -0.00018 -0.00036 -0.00054 1.05318 D43 -1.36632 0.00000 0.00077 0.00033 0.00110 -1.36522 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-7.808164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.316102 -2.010741 1.539307 2 6 0 1.128292 -1.453461 1.075275 3 1 0 1.377430 -0.614709 1.720001 4 1 0 1.991190 -2.110591 0.985500 5 6 0 0.692948 -0.968219 -0.288801 6 1 0 0.478671 -1.808151 -0.949556 7 6 0 -0.536367 -0.045652 -0.285295 8 1 0 -0.570340 0.501633 -1.230633 9 6 0 -1.820328 -0.854157 -0.111283 10 1 0 -1.834134 -1.280173 0.894244 11 1 0 -1.800105 -1.692575 -0.810162 12 6 0 -3.071231 -0.016774 -0.337080 13 1 0 -3.100598 0.372513 -1.355633 14 1 0 -3.098618 0.828474 0.347781 15 1 0 -3.968232 -0.614497 -0.179762 16 8 0 1.830426 -0.368891 -0.993241 17 8 0 2.374838 0.629699 -0.367894 18 8 0 -0.518513 0.893913 0.774822 19 8 0 0.120217 2.092235 0.361413 20 1 0 1.056995 1.849169 0.412225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088824 0.000000 3 H 1.762944 1.086852 0.000000 4 H 1.767086 1.088335 1.775911 0.000000 5 C 2.137954 1.511850 2.151458 2.148090 0.000000 6 H 2.502382 2.155865 3.059184 2.474596 1.089953 7 C 2.813798 2.569859 2.829781 3.502491 1.536997 8 H 3.843224 3.467702 3.707596 4.277429 2.154857 9 C 2.937085 3.234416 3.692775 4.160436 2.522118 10 H 2.360795 2.973007 3.382138 3.915486 2.807678 11 H 3.177982 3.491069 4.202410 4.215811 2.647985 12 C 4.355544 4.657769 4.937579 5.635725 3.882862 13 H 5.072911 5.208360 5.521491 6.129683 4.162534 14 H 4.597955 4.858317 4.899057 5.911931 4.243738 15 H 4.822885 5.315406 5.673200 6.253867 4.675854 16 O 3.376781 2.438861 2.761759 2.640981 1.466044 17 O 3.853276 2.824212 2.627295 3.080268 2.321282 18 O 3.117377 2.883125 2.600750 3.920464 2.463021 19 O 4.273197 3.754700 3.279311 4.642603 3.180751 20 H 4.088782 3.369286 2.807784 4.108657 2.926029 6 7 8 9 10 6 H 0.000000 7 C 2.139614 0.000000 8 H 2.552358 1.092857 0.000000 9 C 2.626443 1.527257 2.157215 0.000000 10 H 3.004568 2.144657 3.047475 1.092138 0.000000 11 H 2.285960 2.141232 2.550229 1.091690 1.753919 12 C 4.023178 2.535556 2.705852 1.522154 2.154702 13 H 4.210863 2.809940 2.536632 2.166153 3.065493 14 H 4.629457 2.780289 2.998400 2.162409 2.518716 15 H 4.668227 3.480290 3.727700 2.162318 2.480118 16 O 1.974998 2.491462 2.564731 3.786995 4.221615 17 O 3.142752 2.989655 3.071611 4.457252 4.791247 18 O 3.356934 1.416669 2.044119 2.352797 2.543967 19 O 4.130392 2.328066 2.354038 3.559547 3.934022 20 H 3.945237 2.572097 2.676388 3.982589 4.287627 11 12 13 14 15 11 H 0.000000 12 C 2.155894 0.000000 13 H 2.500682 1.090806 0.000000 14 H 3.063112 1.088223 1.763385 0.000000 15 H 2.502085 1.089327 1.763420 1.765418 0.000000 16 O 3.868645 4.957900 4.999601 5.246665 5.860589 17 O 4.797782 5.484391 5.569755 5.523624 6.466681 18 O 3.293110 2.929512 3.387899 2.616025 3.884211 19 O 4.402841 3.888592 4.034767 3.458059 4.933020 20 H 4.711815 4.591889 4.753042 4.279612 5.627877 16 17 18 19 20 16 O 0.000000 17 O 1.297931 0.000000 18 O 3.199725 3.122033 0.000000 19 O 3.288927 2.784639 1.419457 0.000000 20 H 2.737393 1.957653 1.877822 0.969131 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313454 -1.961506 1.593552 2 6 0 1.127816 -1.416357 1.119036 3 1 0 1.373994 -0.561186 1.742997 4 1 0 1.991092 -2.075524 1.050300 5 6 0 0.698835 -0.966599 -0.259145 6 1 0 0.487592 -1.823360 -0.898937 7 6 0 -0.530442 -0.044342 -0.285218 8 1 0 -0.559999 0.478300 -1.244545 9 6 0 -1.815233 -0.848171 -0.096313 10 1 0 -1.833730 -1.248032 0.919824 11 1 0 -1.791803 -1.704388 -0.773166 12 6 0 -3.065036 -0.017004 -0.349505 13 1 0 -3.089655 0.345800 -1.377914 14 1 0 -3.095566 0.845677 0.313125 15 1 0 -3.962786 -0.610525 -0.180945 16 8 0 1.839600 -0.385611 -0.973563 17 8 0 2.381146 0.628864 -0.371738 18 8 0 -0.517470 0.922336 0.750309 19 8 0 0.123228 2.109609 0.309008 20 1 0 1.059748 1.868009 0.370442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3263478 1.1651505 0.9466046 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 512.1024966245 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 = 512.0899789680 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 -0.000020 -0.000085 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) = -497.862779023 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 -0.000005228 -0.000002528 0.000009983 2 6 0.000004805 -0.000009998 -0.000004875 3 1 0.000002968 0.000011607 -0.000000067 4 1 0.000003742 -0.000006480 -0.000000345 5 6 -0.000063335 0.000003651 0.000026847 6 1 0.000007238 -0.000002746 -0.000004527 7 6 0.000001452 -0.000045699 -0.000032431 8 1 0.000001932 0.000004766 -0.000004938 9 6 -0.000003256 0.000010270 -0.000009948 10 1 0.000000867 -0.000004629 0.000008887 11 1 0.000001729 -0.000007625 -0.000002541 12 6 0.000006227 -0.000004345 0.000000765 13 1 -0.000000698 0.000003532 -0.000007531 14 1 0.000000756 0.000009317 0.000005989 15 1 -0.000005281 -0.000002118 0.000002141 16 8 0.000053603 0.000048556 0.000010714 17 8 -0.000013096 -0.000031299 -0.000026290 18 8 0.000038130 0.000046524 0.000024730 19 8 -0.000036978 -0.000008411 -0.000000972 20 1 0.000004423 -0.000012344 0.000004410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063335 RMS 0.000019244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046147 RMS 0.000010019 Search for a local minimum. Step number 12 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 3 2 4 6 5 7 8 9 10 11 12 DE= -1.07D-07 DEPred=-7.81D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.68D-03 DXMaxT set to 2.02D-01 ITU= 0 0 1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00333 0.00355 0.00445 0.00712 Eigenvalues --- 0.01409 0.03415 0.03705 0.04431 0.04619 Eigenvalues --- 0.04801 0.05106 0.05515 0.05546 0.05585 Eigenvalues --- 0.05674 0.05780 0.07792 0.07957 0.08348 Eigenvalues --- 0.12172 0.15708 0.15961 0.16002 0.16010 Eigenvalues --- 0.16060 0.16137 0.16686 0.18753 0.19847 Eigenvalues --- 0.20923 0.22306 0.24664 0.25792 0.28362 Eigenvalues --- 0.29277 0.29888 0.31769 0.33200 0.33886 Eigenvalues --- 0.33981 0.34037 0.34152 0.34179 0.34291 Eigenvalues --- 0.34345 0.34588 0.34662 0.36060 0.39576 Eigenvalues --- 0.45619 0.50693 0.51775 0.59388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.73006524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56400 -0.43872 -0.27587 0.12173 0.02886 Iteration 1 RMS(Cart)= 0.00088753 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00001 0.00001 0.00001 0.00002 2.05760 R2 2.05385 0.00001 0.00003 -0.00001 0.00003 2.05388 R3 2.05665 0.00001 0.00000 0.00001 0.00001 2.05666 R4 2.85698 0.00001 0.00006 -0.00004 0.00002 2.85700 R5 2.05971 0.00000 0.00002 -0.00002 0.00000 2.05971 R6 2.90450 -0.00001 -0.00002 -0.00008 -0.00010 2.90440 R7 2.77042 0.00005 0.00003 0.00015 0.00017 2.77060 R8 2.06520 0.00001 0.00002 -0.00002 0.00000 2.06520 R9 2.88610 0.00000 0.00004 -0.00003 0.00001 2.88611 R10 2.67712 0.00004 0.00002 0.00009 0.00011 2.67722 R11 2.06384 0.00001 0.00003 0.00000 0.00003 2.06387 R12 2.06299 0.00001 -0.00001 0.00002 0.00002 2.06301 R13 2.87645 0.00000 0.00006 -0.00007 -0.00001 2.87644 R14 2.06132 0.00001 0.00002 0.00000 0.00002 2.06135 R15 2.05644 0.00001 0.00001 0.00001 0.00001 2.05646 R16 2.05853 0.00001 0.00000 0.00001 0.00001 2.05854 R17 2.45273 -0.00004 -0.00007 -0.00002 -0.00009 2.45265 R18 2.68238 -0.00003 0.00000 -0.00004 -0.00004 2.68235 R19 1.83139 0.00001 -0.00001 0.00002 0.00001 1.83140 A1 1.88932 0.00000 -0.00007 0.00002 -0.00005 1.88927 A2 1.89393 0.00000 0.00000 0.00003 0.00004 1.89397 A3 1.91134 0.00001 0.00009 0.00007 0.00016 1.91150 A4 1.91044 0.00000 -0.00001 0.00003 0.00002 1.91046 A5 1.93215 -0.00001 -0.00004 -0.00012 -0.00016 1.93199 A6 1.92589 0.00000 0.00003 -0.00003 0.00000 1.92589 A7 1.93504 0.00000 0.00007 -0.00006 0.00001 1.93505 A8 2.00524 0.00001 0.00002 0.00005 0.00007 2.00531 A9 1.91913 -0.00001 -0.00018 0.00000 -0.00017 1.91895 A10 1.88252 0.00000 0.00006 0.00004 0.00010 1.88261 A11 1.74799 0.00000 0.00002 -0.00008 -0.00006 1.74793 A12 1.95657 0.00000 0.00002 0.00003 0.00005 1.95662 A13 1.90020 0.00000 0.00004 0.00001 0.00005 1.90025 A14 1.93361 0.00001 0.00000 0.00003 0.00002 1.93363 A15 1.97112 0.00000 -0.00005 -0.00007 -0.00013 1.97100 A16 1.91509 0.00000 -0.00007 0.00001 -0.00006 1.91503 A17 1.89185 0.00000 0.00004 -0.00008 -0.00004 1.89181 A18 1.85088 0.00000 0.00005 0.00011 0.00016 1.85104 A19 1.89867 0.00000 0.00005 0.00001 0.00007 1.89873 A20 1.89447 0.00000 -0.00007 0.00003 -0.00005 1.89443 A21 1.96357 -0.00001 0.00002 -0.00005 -0.00003 1.96354 A22 1.86509 0.00000 -0.00002 0.00001 -0.00001 1.86508 A23 1.91854 0.00000 0.00001 0.00000 0.00000 1.91855 A24 1.92065 0.00001 0.00001 0.00001 0.00002 1.92067 A25 1.93582 0.00000 0.00001 -0.00001 0.00000 1.93582 A26 1.93331 0.00000 0.00004 -0.00003 0.00001 1.93331 A27 1.93202 0.00000 0.00000 -0.00001 -0.00002 1.93200 A28 1.88576 0.00000 -0.00004 0.00001 -0.00003 1.88573 A29 1.88442 0.00000 -0.00001 0.00002 0.00001 1.88443 A30 1.89082 0.00000 0.00000 0.00003 0.00002 1.89084 A31 1.99156 0.00002 0.00002 0.00001 0.00003 1.99159 A32 1.92583 0.00000 0.00002 -0.00001 0.00001 1.92584 A33 1.78028 -0.00002 0.00003 -0.00016 -0.00014 1.78014 D1 -1.09721 -0.00001 -0.00087 -0.00055 -0.00142 -1.09863 D2 1.04254 0.00000 -0.00072 -0.00051 -0.00123 1.04131 D3 -3.01402 0.00000 -0.00083 -0.00042 -0.00125 -3.01527 D4 3.10412 -0.00001 -0.00082 -0.00054 -0.00136 3.10276 D5 -1.03932 0.00000 -0.00067 -0.00050 -0.00117 -1.04049 D6 1.18731 0.00000 -0.00078 -0.00041 -0.00119 1.18611 D7 0.98648 0.00000 -0.00079 -0.00048 -0.00127 0.98520 D8 3.12623 0.00000 -0.00065 -0.00044 -0.00109 3.12514 D9 -0.93033 0.00000 -0.00075 -0.00036 -0.00111 -0.93144 D10 2.81876 0.00000 -0.00061 -0.00010 -0.00071 2.81805 D11 -1.35691 0.00000 -0.00068 -0.00006 -0.00075 -1.35765 D12 0.71650 0.00000 -0.00066 0.00005 -0.00061 0.71589 D13 -1.29667 0.00000 -0.00047 -0.00011 -0.00058 -1.29725 D14 0.81085 0.00000 -0.00054 -0.00008 -0.00061 0.81023 D15 2.88425 0.00000 -0.00051 0.00003 -0.00048 2.88377 D16 0.61122 0.00000 -0.00040 -0.00018 -0.00058 0.61064 D17 2.71874 0.00000 -0.00047 -0.00014 -0.00061 2.71813 D18 -1.49104 0.00000 -0.00045 -0.00003 -0.00047 -1.49151 D19 -1.02144 0.00000 -0.00065 -0.00066 -0.00131 -1.02275 D20 -3.05907 0.00000 -0.00067 -0.00055 -0.00122 -3.06029 D21 1.23194 0.00000 -0.00075 -0.00056 -0.00131 1.23062 D22 1.18115 0.00000 -0.00060 -0.00017 -0.00077 1.18037 D23 -0.84222 0.00000 -0.00056 -0.00020 -0.00077 -0.84299 D24 -2.97200 0.00000 -0.00054 -0.00020 -0.00074 -2.97274 D25 -3.00337 0.00000 -0.00061 -0.00014 -0.00074 -3.00411 D26 1.25644 0.00000 -0.00057 -0.00017 -0.00074 1.25571 D27 -0.87333 0.00000 -0.00054 -0.00017 -0.00071 -0.87404 D28 -0.96360 0.00000 -0.00057 -0.00017 -0.00074 -0.96433 D29 -2.98697 0.00000 -0.00053 -0.00020 -0.00073 -2.98770 D30 1.16645 0.00000 -0.00050 -0.00020 -0.00070 1.16574 D31 1.58317 0.00001 0.00054 0.00043 0.00097 1.58414 D32 -0.52386 0.00001 0.00050 0.00052 0.00102 -0.52284 D33 -2.57917 0.00001 0.00054 0.00049 0.00103 -2.57815 D34 1.07663 0.00000 -0.00030 0.00003 -0.00027 1.07636 D35 -1.01733 0.00000 -0.00029 0.00005 -0.00024 -1.01757 D36 -3.11513 0.00000 -0.00031 0.00004 -0.00027 -3.11540 D37 -3.08781 0.00000 -0.00021 0.00001 -0.00020 -3.08802 D38 1.10142 0.00000 -0.00020 0.00003 -0.00018 1.10124 D39 -0.99639 0.00000 -0.00022 0.00002 -0.00020 -0.99659 D40 -1.03825 0.00000 -0.00023 0.00003 -0.00021 -1.03845 D41 -3.13220 0.00000 -0.00022 0.00004 -0.00018 -3.13238 D42 1.05318 0.00000 -0.00024 0.00004 -0.00020 1.05297 D43 -1.36522 0.00000 0.00015 0.00024 0.00038 -1.36484 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002709 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-3.940118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.315997 -2.009403 1.540652 2 6 0 1.128492 -1.453354 1.075656 3 1 0 1.378863 -0.614328 1.719571 4 1 0 1.990668 -2.111438 0.985872 5 6 0 0.692967 -0.968533 -0.288525 6 1 0 0.478725 -1.808666 -0.949035 7 6 0 -0.536249 -0.045921 -0.285246 8 1 0 -0.569913 0.501578 -1.230470 9 6 0 -1.820343 -0.854360 -0.111872 10 1 0 -1.834231 -1.281289 0.893283 11 1 0 -1.800254 -1.692165 -0.811503 12 6 0 -3.071084 -0.016542 -0.336921 13 1 0 -3.100272 0.373845 -1.355069 14 1 0 -3.098412 0.827999 0.348825 15 1 0 -3.968191 -0.614311 -0.180342 16 8 0 1.830586 -0.369482 -0.993166 17 8 0 2.374140 0.630175 -0.368876 18 8 0 -0.518468 0.893489 0.775085 19 8 0 0.119359 2.092253 0.361635 20 1 0 1.056263 1.849497 0.411674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088835 0.000000 3 H 1.762933 1.086866 0.000000 4 H 1.767121 1.088339 1.775938 0.000000 5 C 2.138085 1.511861 2.151364 2.148103 0.000000 6 H 2.503062 2.155880 3.059110 2.474168 1.089953 7 C 2.813448 2.569880 2.830200 3.502486 1.536943 8 H 3.843044 3.467645 3.707523 4.277453 2.154845 9 C 2.937500 3.234910 3.694146 4.160419 2.522096 10 H 2.360661 2.973314 3.384017 3.915045 2.807351 11 H 3.179904 3.492270 4.204147 4.216329 2.648264 12 C 4.355352 4.657922 4.938475 5.635574 3.882874 13 H 5.073064 5.208602 5.522007 6.129789 4.162711 14 H 4.596683 4.857939 4.899515 5.911417 4.243619 15 H 4.823107 5.315797 5.674562 6.253754 4.675850 16 O 3.376916 2.438799 2.760969 2.641331 1.466137 17 O 3.853521 2.824784 2.626971 3.082018 2.321350 18 O 3.115961 2.882793 2.601045 3.920431 2.462918 19 O 4.272275 3.754931 3.279623 4.643543 3.181218 20 H 4.088238 3.369705 2.808042 4.109966 2.926355 6 7 8 9 10 6 H 0.000000 7 C 2.139639 0.000000 8 H 2.552661 1.092858 0.000000 9 C 2.626263 1.527262 2.157175 0.000000 10 H 3.003669 2.144720 3.047531 1.092152 0.000000 11 H 2.286095 2.141208 2.549859 1.091698 1.753929 12 C 4.023373 2.535532 2.706055 1.522149 2.154713 13 H 4.211585 2.809794 2.536643 2.166160 3.065521 14 H 4.629510 2.780371 2.999005 2.162414 2.518667 15 H 4.668237 3.480272 3.727769 2.162305 2.480184 16 O 1.975026 2.491535 2.564655 3.786960 4.221489 17 O 3.142790 2.989057 3.070234 4.456858 4.791360 18 O 3.356878 1.416726 2.044136 2.352987 2.544576 19 O 4.130880 2.328104 2.353751 3.559379 3.934457 20 H 3.945534 2.571848 2.675439 3.982436 4.288208 11 12 13 14 15 11 H 0.000000 12 C 2.155910 0.000000 13 H 2.500782 1.090817 0.000000 14 H 3.063136 1.088230 1.763382 0.000000 15 H 2.502016 1.089332 1.763440 1.765443 0.000000 16 O 3.868525 4.957982 4.999687 5.246897 5.860583 17 O 4.797369 5.483587 5.568436 5.522957 6.466023 18 O 3.293303 2.929260 3.387227 2.615741 3.884184 19 O 4.402611 3.887663 4.033116 3.457246 4.932270 20 H 4.711604 4.591022 4.751391 4.278870 5.627252 16 17 18 19 20 16 O 0.000000 17 O 1.297884 0.000000 18 O 3.199978 3.121724 0.000000 19 O 3.289973 2.784844 1.419436 0.000000 20 H 2.738068 1.957755 1.877710 0.969136 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313718 -1.960005 1.594886 2 6 0 1.128314 -1.415957 1.119486 3 1 0 1.375537 -0.560493 1.742654 4 1 0 1.990994 -2.075918 1.050805 5 6 0 0.699143 -0.966693 -0.258810 6 1 0 0.488127 -1.823685 -0.898369 7 6 0 -0.530203 -0.044626 -0.285170 8 1 0 -0.559498 0.478235 -1.244386 9 6 0 -1.814986 -0.848644 -0.096979 10 1 0 -1.833543 -1.249438 0.918805 11 1 0 -1.791490 -1.704259 -0.774604 12 6 0 -3.064771 -0.017253 -0.349496 13 1 0 -3.089225 0.346663 -1.377527 14 1 0 -3.095442 0.844734 0.314041 15 1 0 -3.962521 -0.611006 -0.181725 16 8 0 1.839980 -0.385771 -0.973356 17 8 0 2.380453 0.629839 -0.372583 18 8 0 -0.517540 0.921899 0.750581 19 8 0 0.122058 2.109735 0.309266 20 1 0 1.058750 1.868597 0.369969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258893 1.1652235 0.9466692 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 512.0994523629 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 = 512.0869348876 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000006 -0.000122 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) = -497.862779073 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.000001987 0.000000817 -0.000000969 2 6 0.000005175 0.000004530 -0.000001071 3 1 0.000001997 0.000003764 0.000002073 4 1 0.000001848 -0.000002020 0.000000878 5 6 -0.000023169 -0.000007642 0.000009074 6 1 0.000002543 -0.000001597 -0.000002630 7 6 -0.000002262 -0.000021564 -0.000017327 8 1 0.000001518 0.000003641 -0.000001561 9 6 0.000003275 0.000009259 -0.000000369 10 1 0.000000562 -0.000000586 0.000002242 11 1 0.000001724 -0.000003083 0.000000132 12 6 0.000001556 -0.000001277 -0.000001978 13 1 -0.000000832 -0.000000465 -0.000002027 14 1 0.000000332 0.000003504 0.000002220 15 1 -0.000003572 0.000001200 0.000001637 16 8 0.000011901 0.000007752 -0.000000390 17 8 -0.000001546 -0.000003742 -0.000001250 18 8 0.000010318 0.000023927 0.000010857 19 8 -0.000017747 -0.000016497 0.000001478 20 1 0.000008364 0.000000081 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023927 RMS 0.000007534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019260 RMS 0.000003758 Search for a local minimum. Step number 13 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 3 2 4 6 5 7 8 9 10 11 12 13 DE= -4.94D-08 DEPred=-3.94D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.54D-03 DXMaxT set to 2.02D-01 ITU= 0 0 0 1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00335 0.00340 0.00431 0.00680 Eigenvalues --- 0.01274 0.03345 0.03696 0.04390 0.04624 Eigenvalues --- 0.04804 0.05149 0.05520 0.05544 0.05582 Eigenvalues --- 0.05696 0.05784 0.07789 0.07976 0.08338 Eigenvalues --- 0.12166 0.15695 0.15958 0.16002 0.16028 Eigenvalues --- 0.16125 0.16151 0.16617 0.19124 0.19687 Eigenvalues --- 0.20943 0.22127 0.24448 0.25546 0.28483 Eigenvalues --- 0.29346 0.29873 0.31097 0.33262 0.33890 Eigenvalues --- 0.33980 0.34043 0.34151 0.34177 0.34302 Eigenvalues --- 0.34352 0.34583 0.34716 0.35823 0.38693 Eigenvalues --- 0.42596 0.51050 0.52031 0.59630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.94448836D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18362 -0.15609 -0.07281 0.01614 0.02913 Iteration 1 RMS(Cart)= 0.00016869 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R2 2.05388 0.00000 0.00001 0.00000 0.00001 2.05389 R3 2.05666 0.00000 0.00001 0.00000 0.00001 2.05667 R4 2.85700 0.00000 0.00001 -0.00001 -0.00001 2.85700 R5 2.05971 0.00000 0.00001 0.00000 0.00001 2.05972 R6 2.90440 0.00000 -0.00005 0.00000 -0.00005 2.90435 R7 2.77060 0.00001 0.00006 0.00002 0.00007 2.77067 R8 2.06520 0.00000 0.00001 -0.00001 0.00000 2.06520 R9 2.88611 -0.00001 -0.00001 -0.00002 -0.00002 2.88608 R10 2.67722 0.00002 0.00005 0.00002 0.00007 2.67730 R11 2.06387 0.00000 0.00002 -0.00001 0.00001 2.06388 R12 2.06301 0.00000 0.00001 0.00000 0.00001 2.06302 R13 2.87644 0.00000 0.00000 0.00001 0.00001 2.87645 R14 2.06135 0.00000 0.00001 -0.00001 0.00000 2.06135 R15 2.05646 0.00000 0.00001 0.00000 0.00001 2.05647 R16 2.05854 0.00000 0.00001 0.00000 0.00001 2.05855 R17 2.45265 0.00000 -0.00003 0.00000 -0.00002 2.45262 R18 2.68235 -0.00002 -0.00001 -0.00004 -0.00005 2.68229 R19 1.83140 0.00001 0.00001 0.00000 0.00001 1.83141 A1 1.88927 0.00000 0.00001 0.00001 0.00002 1.88928 A2 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A3 1.91150 0.00000 0.00002 -0.00003 -0.00001 1.91149 A4 1.91046 0.00000 0.00000 0.00000 0.00001 1.91046 A5 1.93199 0.00000 -0.00003 0.00001 -0.00002 1.93197 A6 1.92589 0.00000 0.00000 0.00001 0.00000 1.92589 A7 1.93505 0.00000 0.00002 0.00004 0.00005 1.93510 A8 2.00531 0.00000 0.00002 0.00001 0.00003 2.00534 A9 1.91895 -0.00001 -0.00003 -0.00007 -0.00009 1.91886 A10 1.88261 0.00000 0.00002 0.00004 0.00006 1.88268 A11 1.74793 0.00000 -0.00002 0.00001 -0.00001 1.74792 A12 1.95662 0.00000 -0.00002 -0.00003 -0.00004 1.95658 A13 1.90025 0.00000 0.00001 0.00001 0.00002 1.90027 A14 1.93363 0.00001 0.00001 0.00006 0.00007 1.93370 A15 1.97100 0.00000 -0.00003 -0.00003 -0.00006 1.97094 A16 1.91503 0.00000 0.00001 0.00001 0.00002 1.91505 A17 1.89181 0.00000 0.00000 -0.00005 -0.00005 1.89176 A18 1.85104 0.00000 0.00000 0.00000 0.00000 1.85104 A19 1.89873 0.00000 0.00000 -0.00001 -0.00001 1.89872 A20 1.89443 0.00000 0.00001 0.00000 0.00001 1.89444 A21 1.96354 0.00000 -0.00003 0.00001 -0.00002 1.96352 A22 1.86508 0.00000 0.00000 -0.00001 -0.00001 1.86507 A23 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A24 1.92067 0.00000 0.00002 0.00001 0.00003 1.92070 A25 1.93582 0.00000 0.00001 -0.00001 0.00000 1.93583 A26 1.93331 0.00000 -0.00001 -0.00001 -0.00002 1.93330 A27 1.93200 0.00000 0.00000 0.00003 0.00003 1.93203 A28 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 A29 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A30 1.89084 0.00000 0.00000 -0.00001 -0.00001 1.89083 A31 1.99159 0.00000 -0.00001 0.00000 -0.00001 1.99159 A32 1.92584 -0.00001 0.00000 -0.00002 -0.00002 1.92582 A33 1.78014 0.00000 -0.00003 0.00004 0.00001 1.78015 D1 -1.09863 0.00000 -0.00010 -0.00011 -0.00021 -1.09883 D2 1.04131 0.00000 -0.00004 -0.00002 -0.00006 1.04125 D3 -3.01527 0.00000 -0.00007 -0.00010 -0.00017 -3.01545 D4 3.10276 0.00000 -0.00010 -0.00010 -0.00021 3.10255 D5 -1.04049 0.00000 -0.00005 -0.00001 -0.00006 -1.04055 D6 1.18611 0.00000 -0.00008 -0.00010 -0.00018 1.18594 D7 0.98520 0.00000 -0.00009 -0.00012 -0.00021 0.98500 D8 3.12514 0.00000 -0.00003 -0.00003 -0.00006 3.12508 D9 -0.93144 0.00000 -0.00006 -0.00011 -0.00017 -0.93162 D10 2.81805 0.00000 0.00008 -0.00016 -0.00008 2.81797 D11 -1.35765 0.00000 0.00011 -0.00011 0.00000 -1.35765 D12 0.71589 0.00000 0.00010 -0.00009 0.00001 0.71590 D13 -1.29725 0.00000 0.00013 -0.00007 0.00006 -1.29719 D14 0.81023 0.00000 0.00016 -0.00002 0.00014 0.81037 D15 2.88377 0.00000 0.00015 0.00000 0.00014 2.88392 D16 0.61064 0.00000 0.00012 -0.00005 0.00006 0.61071 D17 2.71813 0.00000 0.00014 0.00000 0.00014 2.71827 D18 -1.49151 0.00000 0.00013 0.00002 0.00015 -1.49137 D19 -1.02275 0.00000 -0.00004 0.00001 -0.00003 -1.02278 D20 -3.06029 0.00000 -0.00004 -0.00001 -0.00005 -3.06034 D21 1.23062 0.00000 -0.00005 -0.00005 -0.00010 1.23052 D22 1.18037 0.00000 -0.00004 0.00009 0.00005 1.18043 D23 -0.84299 0.00000 -0.00003 0.00010 0.00007 -0.84293 D24 -2.97274 0.00000 -0.00005 0.00008 0.00003 -2.97271 D25 -3.00411 0.00000 -0.00001 0.00014 0.00013 -3.00398 D26 1.25571 0.00000 -0.00001 0.00015 0.00014 1.25585 D27 -0.87404 0.00000 -0.00002 0.00013 0.00011 -0.87393 D28 -0.96433 0.00000 0.00000 0.00009 0.00009 -0.96425 D29 -2.98770 0.00000 0.00000 0.00010 0.00010 -2.98760 D30 1.16574 0.00000 -0.00001 0.00008 0.00006 1.16581 D31 1.58414 0.00000 0.00029 0.00006 0.00035 1.58449 D32 -0.52284 0.00000 0.00030 0.00010 0.00040 -0.52244 D33 -2.57815 0.00001 0.00029 0.00011 0.00040 -2.57775 D34 1.07636 0.00000 0.00005 0.00014 0.00019 1.07654 D35 -1.01757 0.00000 0.00005 0.00015 0.00020 -1.01737 D36 -3.11540 0.00000 0.00006 0.00015 0.00021 -3.11519 D37 -3.08802 0.00000 0.00003 0.00013 0.00016 -3.08786 D38 1.10124 0.00000 0.00003 0.00013 0.00017 1.10141 D39 -0.99659 0.00000 0.00004 0.00014 0.00018 -0.99641 D40 -1.03845 0.00000 0.00004 0.00012 0.00016 -1.03829 D41 -3.13238 0.00000 0.00004 0.00013 0.00017 -3.13221 D42 1.05297 0.00000 0.00005 0.00013 0.00018 1.05316 D43 -1.36484 0.00000 -0.00028 -0.00002 -0.00030 -1.36514 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-6.311881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5369 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4661 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5273 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4167 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0882 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2979 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4194 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2471 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5165 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.5207 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.4612 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6946 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3452 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.87 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.8958 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.948 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8658 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.149 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.1062 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8762 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.7889 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.9298 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.723 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.3926 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.0566 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7894 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.5426 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5025 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8612 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9247 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0462 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9145 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7708 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6957 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0443 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9697 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3372 -DE/DX = 0.0 ! ! A31 A(5,16,17) 114.1099 -DE/DX = 0.0 ! ! A32 A(7,18,19) 110.3428 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.9947 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.9467 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.6627 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.7624 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.7751 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.6155 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.9594 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.448 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.0575 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.3677 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 161.4622 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -77.7877 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 41.0174 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -74.3271 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 46.423 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 165.2281 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.9874 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 155.7375 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -85.4574 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -58.5993 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -175.3419 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 70.5094 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 67.6303 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.2999 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.3253 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -172.1229 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 71.9468 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -50.0786 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -55.2522 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -171.1824 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 66.7922 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 90.7645 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -29.9562 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -147.7169 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.6706 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.3025 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.4993 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.9302 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 63.0967 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.1002 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.499 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.4721 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.331 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -78.1995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.315997 -2.009403 1.540652 2 6 0 1.128492 -1.453354 1.075656 3 1 0 1.378863 -0.614328 1.719571 4 1 0 1.990668 -2.111438 0.985872 5 6 0 0.692967 -0.968533 -0.288525 6 1 0 0.478725 -1.808666 -0.949035 7 6 0 -0.536249 -0.045921 -0.285246 8 1 0 -0.569913 0.501578 -1.230470 9 6 0 -1.820343 -0.854360 -0.111872 10 1 0 -1.834231 -1.281289 0.893283 11 1 0 -1.800254 -1.692165 -0.811503 12 6 0 -3.071084 -0.016542 -0.336921 13 1 0 -3.100272 0.373845 -1.355069 14 1 0 -3.098412 0.827999 0.348825 15 1 0 -3.968191 -0.614311 -0.180342 16 8 0 1.830586 -0.369482 -0.993166 17 8 0 2.374140 0.630175 -0.368876 18 8 0 -0.518468 0.893489 0.775085 19 8 0 0.119359 2.092253 0.361635 20 1 0 1.056263 1.849497 0.411674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088835 0.000000 3 H 1.762933 1.086866 0.000000 4 H 1.767121 1.088339 1.775938 0.000000 5 C 2.138085 1.511861 2.151364 2.148103 0.000000 6 H 2.503062 2.155880 3.059110 2.474168 1.089953 7 C 2.813448 2.569880 2.830200 3.502486 1.536943 8 H 3.843044 3.467645 3.707523 4.277453 2.154845 9 C 2.937500 3.234910 3.694146 4.160419 2.522096 10 H 2.360661 2.973314 3.384017 3.915045 2.807351 11 H 3.179904 3.492270 4.204147 4.216329 2.648264 12 C 4.355352 4.657922 4.938475 5.635574 3.882874 13 H 5.073064 5.208602 5.522007 6.129789 4.162711 14 H 4.596683 4.857939 4.899515 5.911417 4.243619 15 H 4.823107 5.315797 5.674562 6.253754 4.675850 16 O 3.376916 2.438799 2.760969 2.641331 1.466137 17 O 3.853521 2.824784 2.626971 3.082018 2.321350 18 O 3.115961 2.882793 2.601045 3.920431 2.462918 19 O 4.272275 3.754931 3.279623 4.643543 3.181218 20 H 4.088238 3.369705 2.808042 4.109966 2.926355 6 7 8 9 10 6 H 0.000000 7 C 2.139639 0.000000 8 H 2.552661 1.092858 0.000000 9 C 2.626263 1.527262 2.157175 0.000000 10 H 3.003669 2.144720 3.047531 1.092152 0.000000 11 H 2.286095 2.141208 2.549859 1.091698 1.753929 12 C 4.023373 2.535532 2.706055 1.522149 2.154713 13 H 4.211585 2.809794 2.536643 2.166160 3.065521 14 H 4.629510 2.780371 2.999005 2.162414 2.518667 15 H 4.668237 3.480272 3.727769 2.162305 2.480184 16 O 1.975026 2.491535 2.564655 3.786960 4.221489 17 O 3.142790 2.989057 3.070234 4.456858 4.791360 18 O 3.356878 1.416726 2.044136 2.352987 2.544576 19 O 4.130880 2.328104 2.353751 3.559379 3.934457 20 H 3.945534 2.571848 2.675439 3.982436 4.288208 11 12 13 14 15 11 H 0.000000 12 C 2.155910 0.000000 13 H 2.500782 1.090817 0.000000 14 H 3.063136 1.088230 1.763382 0.000000 15 H 2.502016 1.089332 1.763440 1.765443 0.000000 16 O 3.868525 4.957982 4.999687 5.246897 5.860583 17 O 4.797369 5.483587 5.568436 5.522957 6.466023 18 O 3.293303 2.929260 3.387227 2.615741 3.884184 19 O 4.402611 3.887663 4.033116 3.457246 4.932270 20 H 4.711604 4.591022 4.751391 4.278870 5.627252 16 17 18 19 20 16 O 0.000000 17 O 1.297884 0.000000 18 O 3.199978 3.121724 0.000000 19 O 3.289973 2.784844 1.419436 0.000000 20 H 2.738068 1.957755 1.877710 0.969136 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313718 -1.960005 1.594886 2 6 0 1.128314 -1.415957 1.119486 3 1 0 1.375537 -0.560493 1.742654 4 1 0 1.990994 -2.075918 1.050805 5 6 0 0.699143 -0.966693 -0.258810 6 1 0 0.488127 -1.823685 -0.898369 7 6 0 -0.530203 -0.044626 -0.285170 8 1 0 -0.559498 0.478235 -1.244386 9 6 0 -1.814986 -0.848644 -0.096979 10 1 0 -1.833543 -1.249438 0.918805 11 1 0 -1.791490 -1.704259 -0.774604 12 6 0 -3.064771 -0.017253 -0.349496 13 1 0 -3.089225 0.346663 -1.377527 14 1 0 -3.095442 0.844734 0.314041 15 1 0 -3.962521 -0.611006 -0.181725 16 8 0 1.839980 -0.385771 -0.973356 17 8 0 2.380453 0.629839 -0.372583 18 8 0 -0.517540 0.921899 0.750581 19 8 0 0.122058 2.109735 0.309266 20 1 0 1.058750 1.868597 0.369969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258893 1.1652235 0.9466692 ********************************************************************** 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 -- -19.38973 -19.33984 -19.31475 -19.30142 -10.36945 Alpha occ. eigenvalues -- -10.35758 -10.30286 -10.29701 -10.28001 -1.32554 Alpha occ. eigenvalues -- -1.23694 -1.03062 -0.99542 -0.89707 -0.86577 Alpha occ. eigenvalues -- -0.79780 -0.72629 -0.69132 -0.64647 -0.62616 Alpha occ. eigenvalues -- -0.61844 -0.61240 -0.56478 -0.54709 -0.54562 Alpha occ. eigenvalues -- -0.51685 -0.50352 -0.49778 -0.47574 -0.46734 Alpha occ. eigenvalues -- -0.45367 -0.44030 -0.43372 -0.38661 -0.38303 Alpha occ. eigenvalues -- -0.38113 -0.35897 Alpha virt. eigenvalues -- 0.02554 0.03453 0.03718 0.04401 0.05371 Alpha virt. eigenvalues -- 0.05589 0.05707 0.06526 0.06673 0.07856 Alpha virt. eigenvalues -- 0.08180 0.09929 0.10015 0.10968 0.11287 Alpha virt. eigenvalues -- 0.11439 0.12064 0.12103 0.12496 0.13023 Alpha virt. eigenvalues -- 0.13352 0.14037 0.14291 0.14974 0.15181 Alpha virt. eigenvalues -- 0.15564 0.16063 0.16387 0.16595 0.16923 Alpha virt. eigenvalues -- 0.18756 0.19042 0.20043 0.20241 0.20802 Alpha virt. eigenvalues -- 0.21065 0.22009 0.22163 0.22636 0.23323 Alpha virt. eigenvalues -- 0.23662 0.23930 0.24495 0.24842 0.25470 Alpha virt. eigenvalues -- 0.26132 0.26386 0.26698 0.27198 0.27646 Alpha virt. eigenvalues -- 0.27873 0.28360 0.28973 0.30081 0.30313 Alpha virt. eigenvalues -- 0.31011 0.31940 0.32360 0.33008 0.33734 Alpha virt. eigenvalues -- 0.33988 0.34087 0.34285 0.35382 0.36193 Alpha virt. eigenvalues -- 0.36366 0.36711 0.37069 0.37571 0.38377 Alpha virt. eigenvalues -- 0.38448 0.38908 0.39420 0.39938 0.40396 Alpha virt. eigenvalues -- 0.40490 0.41122 0.41141 0.41913 0.42143 Alpha virt. eigenvalues -- 0.42882 0.43225 0.43664 0.44380 0.44656 Alpha virt. eigenvalues -- 0.45088 0.45636 0.45987 0.46569 0.47244 Alpha virt. eigenvalues -- 0.47746 0.48285 0.49255 0.49531 0.50584 Alpha virt. eigenvalues -- 0.51097 0.51684 0.52108 0.52312 0.52568 Alpha virt. eigenvalues -- 0.53139 0.53448 0.55023 0.55146 0.55629 Alpha virt. eigenvalues -- 0.56173 0.57046 0.57720 0.57949 0.58611 Alpha virt. eigenvalues -- 0.59263 0.59334 0.59811 0.60030 0.61446 Alpha virt. eigenvalues -- 0.62411 0.62857 0.63238 0.64348 0.64999 Alpha virt. eigenvalues -- 0.65354 0.66682 0.67395 0.68654 0.69556 Alpha virt. eigenvalues -- 0.69925 0.71010 0.71253 0.71877 0.73276 Alpha virt. eigenvalues -- 0.73469 0.74549 0.75140 0.76160 0.76845 Alpha virt. eigenvalues -- 0.76924 0.78148 0.78690 0.79097 0.79782 Alpha virt. eigenvalues -- 0.80467 0.81200 0.81824 0.82101 0.83012 Alpha virt. eigenvalues -- 0.83320 0.84246 0.84381 0.86108 0.86458 Alpha virt. eigenvalues -- 0.86852 0.87286 0.88161 0.89036 0.89253 Alpha virt. eigenvalues -- 0.89650 0.90462 0.91243 0.92139 0.92478 Alpha virt. eigenvalues -- 0.93390 0.93661 0.94113 0.94819 0.95646 Alpha virt. eigenvalues -- 0.96254 0.96690 0.97328 0.97675 0.98490 Alpha virt. eigenvalues -- 0.99552 1.00045 1.00584 1.01413 1.01790 Alpha virt. eigenvalues -- 1.01996 1.02790 1.03005 1.03433 1.04937 Alpha virt. eigenvalues -- 1.05649 1.06038 1.06749 1.07506 1.08709 Alpha virt. eigenvalues -- 1.09411 1.09527 1.09998 1.11051 1.11835 Alpha virt. eigenvalues -- 1.13219 1.13255 1.13759 1.14962 1.15421 Alpha virt. eigenvalues -- 1.16393 1.16954 1.17549 1.18518 1.18829 Alpha virt. eigenvalues -- 1.19691 1.20198 1.20803 1.21896 1.22756 Alpha virt. eigenvalues -- 1.22955 1.24307 1.24969 1.25321 1.26188 Alpha virt. eigenvalues -- 1.27865 1.28396 1.28703 1.29484 1.29507 Alpha virt. eigenvalues -- 1.31764 1.32039 1.32610 1.33813 1.34527 Alpha virt. eigenvalues -- 1.35267 1.35431 1.36134 1.36274 1.38177 Alpha virt. eigenvalues -- 1.39819 1.40191 1.40819 1.41818 1.42070 Alpha virt. eigenvalues -- 1.43488 1.44754 1.46621 1.46730 1.47666 Alpha virt. eigenvalues -- 1.47921 1.48992 1.49595 1.49711 1.50913 Alpha virt. eigenvalues -- 1.51908 1.53127 1.53228 1.53455 1.54885 Alpha virt. eigenvalues -- 1.56035 1.56268 1.57647 1.58133 1.58793 Alpha virt. eigenvalues -- 1.59370 1.59415 1.59984 1.60529 1.60664 Alpha virt. eigenvalues -- 1.61910 1.62015 1.62848 1.63285 1.64206 Alpha virt. eigenvalues -- 1.65339 1.66147 1.66994 1.67251 1.68533 Alpha virt. eigenvalues -- 1.69045 1.69689 1.69988 1.70841 1.71753 Alpha virt. eigenvalues -- 1.73477 1.74198 1.75039 1.76098 1.76599 Alpha virt. eigenvalues -- 1.76933 1.78286 1.78572 1.79928 1.81328 Alpha virt. eigenvalues -- 1.81984 1.82499 1.83625 1.84463 1.85642 Alpha virt. eigenvalues -- 1.86347 1.87581 1.88120 1.88707 1.89289 Alpha virt. eigenvalues -- 1.90290 1.92608 1.93214 1.94665 1.95161 Alpha virt. eigenvalues -- 1.96637 1.97286 1.97820 1.99273 2.01245 Alpha virt. eigenvalues -- 2.01462 2.02417 2.03600 2.04310 2.06770 Alpha virt. eigenvalues -- 2.08173 2.09114 2.10008 2.10377 2.11292 Alpha virt. eigenvalues -- 2.12327 2.12548 2.12959 2.13809 2.15253 Alpha virt. eigenvalues -- 2.16727 2.17373 2.18542 2.18977 2.19382 Alpha virt. eigenvalues -- 2.20784 2.22425 2.22994 2.24530 2.26857 Alpha virt. eigenvalues -- 2.27120 2.28291 2.29192 2.29286 2.30680 Alpha virt. eigenvalues -- 2.32308 2.33001 2.34634 2.35103 2.35473 Alpha virt. eigenvalues -- 2.38214 2.39373 2.40611 2.41296 2.44454 Alpha virt. eigenvalues -- 2.44920 2.45918 2.48425 2.50238 2.50701 Alpha virt. eigenvalues -- 2.52481 2.54488 2.55868 2.57862 2.58677 Alpha virt. eigenvalues -- 2.61190 2.62215 2.63654 2.64076 2.66095 Alpha virt. eigenvalues -- 2.66369 2.69222 2.70226 2.71504 2.75312 Alpha virt. eigenvalues -- 2.77375 2.78275 2.79243 2.81845 2.83708 Alpha virt. eigenvalues -- 2.85980 2.86776 2.87233 2.89251 2.91966 Alpha virt. eigenvalues -- 2.92794 2.96424 2.97817 3.00519 3.02558 Alpha virt. eigenvalues -- 3.04283 3.05429 3.06693 3.09380 3.12419 Alpha virt. eigenvalues -- 3.14967 3.15363 3.17106 3.18790 3.20031 Alpha virt. eigenvalues -- 3.22234 3.24428 3.26652 3.27563 3.28310 Alpha virt. eigenvalues -- 3.29366 3.31018 3.32398 3.33061 3.35274 Alpha virt. eigenvalues -- 3.36297 3.38069 3.40239 3.42387 3.42796 Alpha virt. eigenvalues -- 3.44269 3.45346 3.47051 3.47693 3.48684 Alpha virt. eigenvalues -- 3.49463 3.50629 3.51261 3.52847 3.54642 Alpha virt. eigenvalues -- 3.56244 3.56810 3.58132 3.61062 3.61507 Alpha virt. eigenvalues -- 3.62158 3.63001 3.64046 3.65348 3.68047 Alpha virt. eigenvalues -- 3.68322 3.69926 3.70314 3.71380 3.73060 Alpha virt. eigenvalues -- 3.74502 3.76042 3.76993 3.78093 3.79232 Alpha virt. eigenvalues -- 3.80176 3.81048 3.82768 3.85163 3.86557 Alpha virt. eigenvalues -- 3.87682 3.89260 3.89715 3.93332 3.94083 Alpha virt. eigenvalues -- 3.95605 3.96640 3.99196 3.99517 4.00844 Alpha virt. eigenvalues -- 4.02402 4.03633 4.04449 4.06051 4.06562 Alpha virt. eigenvalues -- 4.07104 4.09248 4.10258 4.11218 4.11646 Alpha virt. eigenvalues -- 4.12216 4.12914 4.15557 4.16327 4.18231 Alpha virt. eigenvalues -- 4.19334 4.21820 4.24018 4.25661 4.27970 Alpha virt. eigenvalues -- 4.28651 4.29162 4.30557 4.33046 4.33776 Alpha virt. eigenvalues -- 4.35709 4.37827 4.38376 4.40399 4.42760 Alpha virt. eigenvalues -- 4.43919 4.45922 4.47342 4.50500 4.51575 Alpha virt. eigenvalues -- 4.53771 4.54153 4.54648 4.55224 4.59721 Alpha virt. eigenvalues -- 4.59789 4.62173 4.62466 4.63697 4.64427 Alpha virt. eigenvalues -- 4.64569 4.65591 4.66288 4.69430 4.70685 Alpha virt. eigenvalues -- 4.71754 4.76299 4.77893 4.79180 4.80777 Alpha virt. eigenvalues -- 4.83471 4.84367 4.85229 4.85866 4.89859 Alpha virt. eigenvalues -- 4.90087 4.92925 4.94435 4.94685 4.96911 Alpha virt. eigenvalues -- 4.98305 4.99434 5.00933 5.02859 5.05745 Alpha virt. eigenvalues -- 5.07609 5.08816 5.09729 5.10872 5.11807 Alpha virt. eigenvalues -- 5.11926 5.14908 5.16483 5.19723 5.19820 Alpha virt. eigenvalues -- 5.20261 5.22529 5.23540 5.24682 5.27301 Alpha virt. eigenvalues -- 5.28072 5.29465 5.32740 5.34275 5.34538 Alpha virt. eigenvalues -- 5.40191 5.41278 5.42941 5.45786 5.46923 Alpha virt. eigenvalues -- 5.49073 5.51123 5.53039 5.56874 5.59220 Alpha virt. eigenvalues -- 5.61002 5.63250 5.66096 5.66504 5.70409 Alpha virt. eigenvalues -- 5.76615 5.80091 5.81278 5.86141 5.89629 Alpha virt. eigenvalues -- 5.92605 5.92794 5.94677 5.96109 5.98955 Alpha virt. eigenvalues -- 6.00309 6.01733 6.04557 6.05043 6.08968 Alpha virt. eigenvalues -- 6.18561 6.22055 6.24646 6.26410 6.31429 Alpha virt. eigenvalues -- 6.34745 6.36600 6.40907 6.43766 6.46797 Alpha virt. eigenvalues -- 6.47157 6.50327 6.50924 6.53643 6.54679 Alpha virt. eigenvalues -- 6.57901 6.59943 6.60186 6.61333 6.64335 Alpha virt. eigenvalues -- 6.64909 6.70389 6.72877 6.78805 6.80307 Alpha virt. eigenvalues -- 6.81453 6.85155 6.87455 6.92693 6.93381 Alpha virt. eigenvalues -- 6.96541 6.98430 6.98966 7.02561 7.04630 Alpha virt. eigenvalues -- 7.08969 7.11606 7.14076 7.16216 7.20666 Alpha virt. eigenvalues -- 7.22165 7.25695 7.29252 7.34863 7.36467 Alpha virt. eigenvalues -- 7.42944 7.48241 7.50676 7.69145 7.78604 Alpha virt. eigenvalues -- 7.80380 7.87163 7.98512 8.24367 8.35141 Alpha virt. eigenvalues -- 8.40859 13.76653 15.31311 15.60514 15.76452 Alpha virt. eigenvalues -- 17.32401 17.58541 17.92623 18.22593 19.01864 Beta occ. eigenvalues -- -19.38028 -19.32357 -19.31474 -19.30127 -10.36980 Beta occ. eigenvalues -- -10.35731 -10.30286 -10.29678 -10.28000 -1.29688 Beta occ. eigenvalues -- -1.23651 -1.02647 -0.97012 -0.89265 -0.85768 Beta occ. eigenvalues -- -0.79600 -0.72088 -0.68649 -0.64429 -0.61662 Beta occ. eigenvalues -- -0.60866 -0.57967 -0.55174 -0.54589 -0.52613 Beta occ. eigenvalues -- -0.51292 -0.49917 -0.48429 -0.47518 -0.46530 Beta occ. eigenvalues -- -0.44548 -0.43839 -0.43327 -0.38124 -0.36668 Beta occ. eigenvalues -- -0.36034 Beta virt. eigenvalues -- -0.05098 0.02554 0.03468 0.03718 0.04429 Beta virt. eigenvalues -- 0.05382 0.05589 0.05751 0.06544 0.06700 Beta virt. eigenvalues -- 0.07859 0.08194 0.09933 0.10060 0.10986 Beta virt. eigenvalues -- 0.11297 0.11482 0.12086 0.12236 0.12566 Beta virt. eigenvalues -- 0.13071 0.13451 0.14088 0.14349 0.14998 Beta virt. eigenvalues -- 0.15220 0.15646 0.16126 0.16599 0.16775 Beta virt. eigenvalues -- 0.16937 0.18837 0.19070 0.20052 0.20415 Beta virt. eigenvalues -- 0.20811 0.21147 0.22060 0.22253 0.23040 Beta virt. eigenvalues -- 0.23405 0.23713 0.23947 0.24829 0.25007 Beta virt. eigenvalues -- 0.25568 0.26180 0.26454 0.26719 0.27302 Beta virt. eigenvalues -- 0.27801 0.27911 0.28501 0.29197 0.30233 Beta virt. eigenvalues -- 0.30430 0.31071 0.31965 0.32463 0.33078 Beta virt. eigenvalues -- 0.33785 0.34050 0.34099 0.34301 0.35425 Beta virt. eigenvalues -- 0.36219 0.36419 0.36780 0.37087 0.37573 Beta virt. eigenvalues -- 0.38436 0.38536 0.38924 0.39434 0.39972 Beta virt. eigenvalues -- 0.40408 0.40537 0.41142 0.41156 0.41931 Beta virt. eigenvalues -- 0.42190 0.42944 0.43264 0.43691 0.44426 Beta virt. eigenvalues -- 0.44676 0.45157 0.45637 0.46095 0.46583 Beta virt. eigenvalues -- 0.47245 0.47833 0.48324 0.49266 0.49564 Beta virt. eigenvalues -- 0.50620 0.51124 0.51698 0.52116 0.52327 Beta virt. eigenvalues -- 0.52596 0.53196 0.53486 0.55107 0.55160 Beta virt. eigenvalues -- 0.55644 0.56193 0.57076 0.57742 0.57991 Beta virt. eigenvalues -- 0.58669 0.59284 0.59356 0.59829 0.60068 Beta virt. eigenvalues -- 0.61525 0.62455 0.62904 0.63300 0.64444 Beta virt. eigenvalues -- 0.65058 0.65393 0.66912 0.67462 0.68687 Beta virt. eigenvalues -- 0.69561 0.70012 0.71025 0.71293 0.71965 Beta virt. eigenvalues -- 0.73309 0.73612 0.74584 0.75223 0.76165 Beta virt. eigenvalues -- 0.76880 0.76967 0.78165 0.78727 0.79142 Beta virt. eigenvalues -- 0.80040 0.80537 0.81237 0.81899 0.82144 Beta virt. eigenvalues -- 0.83054 0.83438 0.84315 0.84442 0.86139 Beta virt. eigenvalues -- 0.86523 0.86923 0.87344 0.88255 0.89121 Beta virt. eigenvalues -- 0.89410 0.89888 0.90509 0.91270 0.92164 Beta virt. eigenvalues -- 0.92607 0.93487 0.93693 0.94274 0.94856 Beta virt. eigenvalues -- 0.95674 0.96347 0.96803 0.97362 0.97818 Beta virt. eigenvalues -- 0.98688 0.99636 1.00087 1.00614 1.01570 Beta virt. eigenvalues -- 1.01924 1.02059 1.02854 1.03049 1.03499 Beta virt. eigenvalues -- 1.05033 1.05676 1.06082 1.06879 1.07650 Beta virt. eigenvalues -- 1.08771 1.09442 1.09670 1.10059 1.11080 Beta virt. eigenvalues -- 1.11968 1.13247 1.13369 1.13775 1.14985 Beta virt. eigenvalues -- 1.15459 1.16485 1.17022 1.17615 1.18582 Beta virt. eigenvalues -- 1.18848 1.19724 1.20230 1.20835 1.21945 Beta virt. eigenvalues -- 1.22783 1.22997 1.24346 1.25018 1.25385 Beta virt. eigenvalues -- 1.26242 1.27909 1.28446 1.28776 1.29502 Beta virt. eigenvalues -- 1.29539 1.31803 1.32102 1.32686 1.33943 Beta virt. eigenvalues -- 1.34567 1.35327 1.35524 1.36177 1.36365 Beta virt. eigenvalues -- 1.38307 1.39870 1.40244 1.41109 1.41957 Beta virt. eigenvalues -- 1.42138 1.43708 1.44868 1.46687 1.46764 Beta virt. eigenvalues -- 1.47708 1.48035 1.49094 1.49709 1.49804 Beta virt. eigenvalues -- 1.51048 1.52017 1.53154 1.53252 1.53495 Beta virt. eigenvalues -- 1.54935 1.56104 1.56331 1.57702 1.58253 Beta virt. eigenvalues -- 1.58854 1.59416 1.59525 1.60022 1.60590 Beta virt. eigenvalues -- 1.60695 1.61993 1.62087 1.63035 1.63365 Beta virt. eigenvalues -- 1.64239 1.65370 1.66183 1.67045 1.67344 Beta virt. eigenvalues -- 1.68588 1.69129 1.69738 1.70191 1.70958 Beta virt. eigenvalues -- 1.71800 1.73566 1.74307 1.75147 1.76154 Beta virt. eigenvalues -- 1.76650 1.76975 1.78360 1.78670 1.79979 Beta virt. eigenvalues -- 1.81403 1.82092 1.82683 1.83766 1.84575 Beta virt. eigenvalues -- 1.85733 1.86517 1.87653 1.88168 1.88800 Beta virt. eigenvalues -- 1.89466 1.90354 1.92709 1.93435 1.94802 Beta virt. eigenvalues -- 1.95334 1.96774 1.97395 1.97920 1.99383 Beta virt. eigenvalues -- 2.01506 2.01723 2.02570 2.03804 2.04570 Beta virt. eigenvalues -- 2.06975 2.08242 2.09312 2.10331 2.10634 Beta virt. eigenvalues -- 2.11602 2.12432 2.12693 2.13094 2.13926 Beta virt. eigenvalues -- 2.15342 2.16856 2.17569 2.18992 2.19282 Beta virt. eigenvalues -- 2.19709 2.21007 2.22672 2.23346 2.25079 Beta virt. eigenvalues -- 2.26951 2.27728 2.28675 2.29301 2.29545 Beta virt. eigenvalues -- 2.30863 2.32505 2.33355 2.35125 2.35616 Beta virt. eigenvalues -- 2.35676 2.38611 2.39511 2.40843 2.41810 Beta virt. eigenvalues -- 2.44857 2.45082 2.45978 2.48777 2.50387 Beta virt. eigenvalues -- 2.50974 2.52598 2.54733 2.56190 2.58229 Beta virt. eigenvalues -- 2.58960 2.61318 2.62398 2.63894 2.64398 Beta virt. eigenvalues -- 2.66417 2.66715 2.69546 2.70708 2.71589 Beta virt. eigenvalues -- 2.75526 2.77593 2.78550 2.79524 2.82152 Beta virt. eigenvalues -- 2.83914 2.86245 2.87041 2.87418 2.89500 Beta virt. eigenvalues -- 2.92249 2.93012 2.96661 2.98307 3.00641 Beta virt. eigenvalues -- 3.03117 3.04499 3.05563 3.06907 3.09589 Beta virt. eigenvalues -- 3.12679 3.15112 3.15445 3.17391 3.19110 Beta virt. eigenvalues -- 3.20269 3.22346 3.25069 3.26769 3.27720 Beta virt. eigenvalues -- 3.28452 3.29553 3.31379 3.32695 3.33449 Beta virt. eigenvalues -- 3.35505 3.36360 3.38184 3.40335 3.42543 Beta virt. eigenvalues -- 3.42879 3.44403 3.45396 3.47130 3.47763 Beta virt. eigenvalues -- 3.48769 3.49650 3.50755 3.51334 3.52981 Beta virt. eigenvalues -- 3.54687 3.56330 3.56906 3.58163 3.61221 Beta virt. eigenvalues -- 3.61569 3.62262 3.63108 3.64078 3.65390 Beta virt. eigenvalues -- 3.68250 3.68400 3.69977 3.70353 3.71413 Beta virt. eigenvalues -- 3.73158 3.74551 3.76105 3.77040 3.78149 Beta virt. eigenvalues -- 3.79273 3.80223 3.81078 3.82810 3.85254 Beta virt. eigenvalues -- 3.86625 3.87761 3.89305 3.89805 3.93369 Beta virt. eigenvalues -- 3.94127 3.95701 3.96694 3.99260 3.99582 Beta virt. eigenvalues -- 4.00956 4.02448 4.03707 4.04526 4.06091 Beta virt. eigenvalues -- 4.06583 4.07210 4.09338 4.10319 4.11313 Beta virt. eigenvalues -- 4.11677 4.12241 4.13084 4.15628 4.16408 Beta virt. eigenvalues -- 4.18290 4.19507 4.21867 4.24086 4.25705 Beta virt. eigenvalues -- 4.28127 4.28716 4.29194 4.30679 4.33614 Beta virt. eigenvalues -- 4.33928 4.35888 4.37927 4.38477 4.40906 Beta virt. eigenvalues -- 4.43220 4.44054 4.46202 4.47378 4.50683 Beta virt. eigenvalues -- 4.51663 4.54016 4.54475 4.55270 4.55444 Beta virt. eigenvalues -- 4.59750 4.59941 4.62481 4.63207 4.63795 Beta virt. eigenvalues -- 4.64565 4.64896 4.65632 4.66921 4.69813 Beta virt. eigenvalues -- 4.71093 4.71877 4.76500 4.78028 4.79545 Beta virt. eigenvalues -- 4.80910 4.83490 4.84557 4.85301 4.86007 Beta virt. eigenvalues -- 4.90210 4.90809 4.93023 4.94520 4.95026 Beta virt. eigenvalues -- 4.97088 4.98400 4.99509 5.01068 5.02949 Beta virt. eigenvalues -- 5.05788 5.07769 5.08884 5.09788 5.10924 Beta virt. eigenvalues -- 5.11855 5.12074 5.14955 5.16567 5.19780 Beta virt. eigenvalues -- 5.19876 5.20331 5.22652 5.23590 5.24840 Beta virt. eigenvalues -- 5.27322 5.28109 5.29546 5.32881 5.34324 Beta virt. eigenvalues -- 5.34590 5.40258 5.41333 5.42999 5.45829 Beta virt. eigenvalues -- 5.46969 5.49165 5.51217 5.53116 5.56909 Beta virt. eigenvalues -- 5.59454 5.61064 5.63314 5.66154 5.66676 Beta virt. eigenvalues -- 5.70479 5.76827 5.80309 5.81864 5.86245 Beta virt. eigenvalues -- 5.89741 5.92641 5.93396 5.94893 5.96668 Beta virt. eigenvalues -- 5.99757 6.00618 6.02298 6.05087 6.06000 Beta virt. eigenvalues -- 6.09449 6.18837 6.22739 6.25147 6.28256 Beta virt. eigenvalues -- 6.31965 6.37016 6.37470 6.42083 6.44247 Beta virt. eigenvalues -- 6.47565 6.48207 6.50613 6.52516 6.54304 Beta virt. eigenvalues -- 6.55860 6.58430 6.60463 6.61608 6.62493 Beta virt. eigenvalues -- 6.64665 6.66361 6.71040 6.74801 6.79239 Beta virt. eigenvalues -- 6.80536 6.85528 6.86931 6.90794 6.94861 Beta virt. eigenvalues -- 6.95591 6.97790 6.99171 7.01212 7.02672 Beta virt. eigenvalues -- 7.05092 7.09781 7.13299 7.14494 7.18470 Beta virt. eigenvalues -- 7.21077 7.23792 7.26723 7.31214 7.35609 Beta virt. eigenvalues -- 7.37424 7.43651 7.48630 7.53188 7.69260 Beta virt. eigenvalues -- 7.79239 7.80643 7.87446 7.99878 8.24444 Beta virt. eigenvalues -- 8.35620 8.41422 13.79391 15.32264 15.60913 Beta virt. eigenvalues -- 15.76570 17.32402 17.58547 17.92653 18.22607 Beta virt. eigenvalues -- 19.01900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374598 0.337168 -0.019236 -0.013341 0.021772 -0.001807 2 C 0.337168 6.078036 0.366411 0.449734 -0.166666 -0.102463 3 H -0.019236 0.366411 0.387492 0.010820 -0.037390 -0.002828 4 H -0.013341 0.449734 0.010820 0.381522 -0.018561 -0.026590 5 C 0.021772 -0.166666 -0.037390 -0.018561 6.540404 0.213664 6 H -0.001807 -0.102463 -0.002828 -0.026590 0.213664 0.587419 7 C -0.003727 0.011614 -0.031714 -0.011216 -0.292641 -0.023668 8 H 0.007945 0.009888 -0.005406 -0.001990 -0.173242 -0.047368 9 C 0.013472 -0.036502 0.000236 0.001347 0.091361 -0.000527 10 H 0.001077 -0.006875 -0.002065 -0.003874 -0.053078 0.004844 11 H 0.001869 -0.002433 0.001384 0.001428 0.006453 -0.017038 12 C -0.001866 0.003467 0.003213 0.000503 -0.023023 0.006467 13 H -0.000283 -0.000344 -0.000017 0.000019 0.008698 0.001134 14 H -0.000661 -0.000601 0.000257 0.000074 0.009163 0.000787 15 H -0.000210 0.000119 0.000209 0.000018 -0.002387 -0.000086 16 O -0.008152 0.033407 0.010425 0.001746 -0.356481 0.020995 17 O -0.004301 -0.005963 0.017270 0.006229 -0.058964 -0.008020 18 O 0.009479 0.000273 0.004473 0.000699 0.014748 0.000229 19 O -0.001095 -0.009083 0.002427 -0.000683 -0.017393 0.000851 20 H -0.001088 0.012904 0.002767 0.001852 0.002190 -0.001948 7 8 9 10 11 12 1 H -0.003727 0.007945 0.013472 0.001077 0.001869 -0.001866 2 C 0.011614 0.009888 -0.036502 -0.006875 -0.002433 0.003467 3 H -0.031714 -0.005406 0.000236 -0.002065 0.001384 0.003213 4 H -0.011216 -0.001990 0.001347 -0.003874 0.001428 0.000503 5 C -0.292641 -0.173242 0.091361 -0.053078 0.006453 -0.023023 6 H -0.023668 -0.047368 -0.000527 0.004844 -0.017038 0.006467 7 C 5.475510 0.419429 -0.136236 -0.010333 -0.043230 0.049353 8 H 0.419429 0.595573 -0.054139 0.007164 -0.005901 -0.022415 9 C -0.136236 -0.054139 5.859362 0.417600 0.443847 -0.070776 10 H -0.010333 0.007164 0.417600 0.460813 -0.030743 -0.034866 11 H -0.043230 -0.005901 0.443847 -0.030743 0.385252 -0.021022 12 C 0.049353 -0.022415 -0.070776 -0.034866 -0.021022 5.937795 13 H -0.015313 -0.008622 0.010544 -0.002144 -0.003436 0.393111 14 H -0.022884 -0.005700 0.020614 -0.004333 -0.000425 0.362308 15 H -0.002457 -0.000124 -0.030184 0.002424 -0.000636 0.432860 16 O 0.077161 0.059519 -0.009790 0.005094 0.000428 -0.003235 17 O -0.007658 -0.016495 0.001654 -0.000441 0.000068 0.004549 18 O -0.083048 -0.131483 0.076014 0.020137 -0.003878 -0.022086 19 O -0.055876 0.029260 -0.021194 -0.005263 0.000451 0.006375 20 H -0.023167 -0.003103 0.005590 -0.000669 0.000663 -0.000032 13 14 15 16 17 18 1 H -0.000283 -0.000661 -0.000210 -0.008152 -0.004301 0.009479 2 C -0.000344 -0.000601 0.000119 0.033407 -0.005963 0.000273 3 H -0.000017 0.000257 0.000209 0.010425 0.017270 0.004473 4 H 0.000019 0.000074 0.000018 0.001746 0.006229 0.000699 5 C 0.008698 0.009163 -0.002387 -0.356481 -0.058964 0.014748 6 H 0.001134 0.000787 -0.000086 0.020995 -0.008020 0.000229 7 C -0.015313 -0.022884 -0.002457 0.077161 -0.007658 -0.083048 8 H -0.008622 -0.005700 -0.000124 0.059519 -0.016495 -0.131483 9 C 0.010544 0.020614 -0.030184 -0.009790 0.001654 0.076014 10 H -0.002144 -0.004333 0.002424 0.005094 -0.000441 0.020137 11 H -0.003436 -0.000425 -0.000636 0.000428 0.000068 -0.003878 12 C 0.393111 0.362308 0.432860 -0.003235 0.004549 -0.022086 13 H 0.364744 0.013500 -0.001378 -0.000233 0.000338 -0.003088 14 H 0.013500 0.339883 -0.008804 -0.000220 0.000416 -0.014030 15 H -0.001378 -0.008804 0.361771 0.000044 0.000122 0.004543 16 O -0.000233 -0.000220 0.000044 8.712491 -0.285436 0.011936 17 O 0.000338 0.000416 0.000122 -0.285436 8.775651 -0.005220 18 O -0.003088 -0.014030 0.004543 0.011936 -0.005220 8.834464 19 O -0.003829 0.003671 -0.000247 -0.005596 -0.017855 -0.236935 20 H -0.000043 0.000155 -0.000102 0.005684 -0.015717 0.040027 19 20 1 H -0.001095 -0.001088 2 C -0.009083 0.012904 3 H 0.002427 0.002767 4 H -0.000683 0.001852 5 C -0.017393 0.002190 6 H 0.000851 -0.001948 7 C -0.055876 -0.023167 8 H 0.029260 -0.003103 9 C -0.021194 0.005590 10 H -0.005263 -0.000669 11 H 0.000451 0.000663 12 C 0.006375 -0.000032 13 H -0.003829 -0.000043 14 H 0.003671 0.000155 15 H -0.000247 -0.000102 16 O -0.005596 0.005684 17 O -0.017855 -0.015717 18 O -0.236935 0.040027 19 O 8.603756 0.163988 20 H 0.163988 0.536947 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006081 0.000378 -0.004817 -0.007754 0.004976 0.002896 2 C 0.000378 0.009732 0.001934 -0.000841 0.003173 -0.000313 3 H -0.004817 0.001934 0.006255 0.005360 -0.004908 -0.001862 4 H -0.007754 -0.000841 0.005360 0.010658 -0.006189 -0.002001 5 C 0.004976 0.003173 -0.004908 -0.006189 -0.007735 -0.000924 6 H 0.002896 -0.000313 -0.001862 -0.002001 -0.000924 -0.004982 7 C -0.008769 0.004829 0.006415 0.004985 0.000822 0.000282 8 H 0.000586 0.000468 -0.001403 -0.000613 -0.007022 0.002689 9 C 0.002351 -0.002894 -0.002178 -0.001276 -0.000551 -0.000523 10 H 0.002079 -0.000883 -0.001507 -0.000887 -0.000780 0.000909 11 H -0.000617 -0.000359 0.000460 0.000227 0.001234 -0.000021 12 C -0.000329 0.000149 0.000384 0.000253 0.000314 -0.000935 13 H -0.000033 0.000001 0.000057 0.000020 0.000439 0.000075 14 H -0.000037 -0.000059 0.000093 0.000033 0.000271 -0.000052 15 H -0.000019 0.000040 0.000016 0.000014 -0.000089 -0.000054 16 O -0.002692 0.001704 0.004573 0.005789 -0.032590 0.004532 17 O 0.003786 -0.010404 -0.010206 -0.006868 0.038937 0.000178 18 O 0.001305 -0.000653 -0.001820 -0.000836 -0.001817 0.000664 19 O 0.000261 -0.000660 -0.000479 -0.000148 -0.000792 -0.000076 20 H 0.000050 0.000111 -0.000104 -0.000093 0.001178 0.000207 7 8 9 10 11 12 1 H -0.008769 0.000586 0.002351 0.002079 -0.000617 -0.000329 2 C 0.004829 0.000468 -0.002894 -0.000883 -0.000359 0.000149 3 H 0.006415 -0.001403 -0.002178 -0.001507 0.000460 0.000384 4 H 0.004985 -0.000613 -0.001276 -0.000887 0.000227 0.000253 5 C 0.000822 -0.007022 -0.000551 -0.000780 0.001234 0.000314 6 H 0.000282 0.002689 -0.000523 0.000909 -0.000021 -0.000935 7 C 0.040992 -0.023236 0.003772 -0.001986 -0.000741 0.003284 8 H -0.023236 0.027051 -0.002090 0.004203 -0.005203 -0.002578 9 C 0.003772 -0.002090 0.003089 -0.003083 0.001680 -0.000354 10 H -0.001986 0.004203 -0.003083 0.007210 -0.005584 -0.000988 11 H -0.000741 -0.005203 0.001680 -0.005584 0.006748 0.002147 12 C 0.003284 -0.002578 -0.000354 -0.000988 0.002147 -0.001304 13 H -0.000009 -0.002131 0.000341 -0.000674 0.000808 0.000711 14 H 0.001241 -0.000181 -0.000353 -0.000430 0.000235 -0.000123 15 H -0.000902 -0.000436 0.000605 -0.000330 0.000415 0.000607 16 O -0.015098 0.016314 0.000072 0.000496 -0.000918 -0.000754 17 O 0.008667 -0.010988 -0.000691 -0.000209 0.000184 0.000444 18 O -0.006801 0.005183 0.000746 0.002384 -0.001206 -0.000705 19 O -0.000216 0.001402 -0.000104 -0.000153 0.000060 -0.000158 20 H -0.001431 0.000341 0.000074 0.000069 -0.000042 -0.000025 13 14 15 16 17 18 1 H -0.000033 -0.000037 -0.000019 -0.002692 0.003786 0.001305 2 C 0.000001 -0.000059 0.000040 0.001704 -0.010404 -0.000653 3 H 0.000057 0.000093 0.000016 0.004573 -0.010206 -0.001820 4 H 0.000020 0.000033 0.000014 0.005789 -0.006868 -0.000836 5 C 0.000439 0.000271 -0.000089 -0.032590 0.038937 -0.001817 6 H 0.000075 -0.000052 -0.000054 0.004532 0.000178 0.000664 7 C -0.000009 0.001241 -0.000902 -0.015098 0.008667 -0.006801 8 H -0.002131 -0.000181 -0.000436 0.016314 -0.010988 0.005183 9 C 0.000341 -0.000353 0.000605 0.000072 -0.000691 0.000746 10 H -0.000674 -0.000430 -0.000330 0.000496 -0.000209 0.002384 11 H 0.000808 0.000235 0.000415 -0.000918 0.000184 -0.001206 12 C 0.000711 -0.000123 0.000607 -0.000754 0.000444 -0.000705 13 H 0.001103 -0.000054 -0.000277 -0.000329 0.000090 -0.000311 14 H -0.000054 -0.000269 0.000075 -0.000142 0.000100 -0.000265 15 H -0.000277 0.000075 0.000648 -0.000024 0.000016 -0.000137 16 O -0.000329 -0.000142 -0.000024 0.499731 -0.164923 0.002930 17 O 0.000090 0.000100 0.000016 -0.164923 0.830114 -0.000980 18 O -0.000311 -0.000265 -0.000137 0.002930 -0.000980 0.002848 19 O 0.000064 -0.000029 0.000017 0.001341 -0.002618 0.001148 20 H -0.000020 0.000001 0.000002 -0.000093 -0.002542 -0.000231 19 20 1 H 0.000261 0.000050 2 C -0.000660 0.000111 3 H -0.000479 -0.000104 4 H -0.000148 -0.000093 5 C -0.000792 0.001178 6 H -0.000076 0.000207 7 C -0.000216 -0.001431 8 H 0.001402 0.000341 9 C -0.000104 0.000074 10 H -0.000153 0.000069 11 H 0.000060 -0.000042 12 C -0.000158 -0.000025 13 H 0.000064 -0.000020 14 H -0.000029 0.000001 15 H 0.000017 0.000002 16 O 0.001341 -0.000093 17 O -0.002618 -0.002542 18 O 0.001148 -0.000231 19 O 0.005291 0.000564 20 H 0.000564 -0.002669 Mulliken charges and spin densities: 1 2 1 H 0.288387 -0.000315 2 C -0.972094 0.005453 3 H 0.291273 -0.003735 4 H 0.220264 -0.000166 5 C 0.291374 -0.012053 6 H 0.395952 0.000690 7 C 0.730101 0.016101 8 H 0.347210 0.002356 9 C -0.582293 -0.001367 10 H 0.235531 -0.000144 11 H 0.286899 -0.000493 12 C -1.000681 0.000040 13 H 0.246641 -0.000129 14 H 0.306828 0.000056 15 H 0.244505 0.000189 16 O -0.269789 0.319919 17 O -0.380227 0.672088 18 O -0.517255 0.001446 19 O -0.435729 0.004715 20 H 0.273103 -0.004652 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.172170 0.001237 5 C 0.687326 -0.011362 7 C 1.077311 0.018458 9 C -0.059863 -0.002004 12 C -0.202707 0.000156 16 O -0.269789 0.319919 17 O -0.380227 0.672088 18 O -0.517255 0.001446 19 O -0.162626 0.000064 Electronic spatial extent (au): = 1330.9746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0262 Y= -3.3742 Z= -0.2499 Tot= 3.5357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7255 YY= -55.7668 ZZ= -55.0888 XY= 1.0197 XZ= 3.5253 YZ= -1.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8651 YY= 0.0936 ZZ= 0.7716 XY= 1.0197 XZ= 3.5253 YZ= -1.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7578 YYY= -0.9124 ZZZ= -1.6475 XYY= 11.0679 XXY= 0.6755 XXZ= 6.5456 XZZ= 3.3975 YZZ= 1.4193 YYZ= -1.6296 XYZ= 1.6981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.3413 YYYY= -461.5322 ZZZZ= -211.8696 XXXY= -1.4338 XXXZ= 1.0722 YYYX= 10.4980 YYYZ= 4.8101 ZZZX= -6.1542 ZZZY= 2.9112 XXYY= -233.7593 XXZZ= -209.6658 YYZZ= -108.6260 XXYZ= 2.6401 YYXZ= -0.9137 ZZXY= 2.1922 N-N= 5.120869348876D+02 E-N=-2.190846630020D+03 KE= 4.950163643975D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00045 -1.99683 -0.71252 -0.66607 2 C(13) 0.00379 4.26008 1.52010 1.42101 3 H(1) -0.00005 -0.24052 -0.08582 -0.08023 4 H(1) -0.00030 -1.35240 -0.48257 -0.45111 5 C(13) -0.01008 -11.33518 -4.04468 -3.78101 6 H(1) -0.00036 -1.59567 -0.56938 -0.53226 7 C(13) 0.01154 12.97722 4.63059 4.32873 8 H(1) -0.00031 -1.37779 -0.49163 -0.45958 9 C(13) -0.00038 -0.42845 -0.15288 -0.14292 10 H(1) 0.00000 -0.01294 -0.00462 -0.00432 11 H(1) 0.00000 -0.00913 -0.00326 -0.00305 12 C(13) 0.00025 0.27844 0.09935 0.09288 13 H(1) 0.00000 -0.00051 -0.00018 -0.00017 14 H(1) -0.00001 -0.03362 -0.01200 -0.01121 15 H(1) 0.00006 0.25756 0.09190 0.08591 16 O(17) 0.04275 -25.91568 -9.24736 -8.64454 17 O(17) 0.04159 -25.20941 -8.99534 -8.40895 18 O(17) 0.00037 -0.22529 -0.08039 -0.07515 19 O(17) 0.00175 -1.05848 -0.37769 -0.35307 20 H(1) -0.00039 -1.75805 -0.62732 -0.58642 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000180 -0.000377 0.000557 2 Atom -0.011869 -0.009544 0.021413 3 Atom -0.004970 -0.003152 0.008122 4 Atom -0.005214 0.004403 0.000812 5 Atom 0.006804 -0.002718 -0.004086 6 Atom 0.003535 0.005318 -0.008853 7 Atom 0.023537 -0.009349 -0.014188 8 Atom 0.010559 -0.005535 -0.005024 9 Atom 0.004007 -0.001753 -0.002254 10 Atom 0.002010 -0.001042 -0.000968 11 Atom 0.002443 -0.000684 -0.001759 12 Atom 0.002427 -0.001163 -0.001265 13 Atom 0.001884 -0.000984 -0.000901 14 Atom 0.001773 -0.000876 -0.000897 15 Atom 0.001204 -0.000560 -0.000645 16 Atom 0.135653 0.071545 -0.207198 17 Atom 0.108201 0.162671 -0.270872 18 Atom 0.004987 0.000382 -0.005369 19 Atom 0.011564 -0.002525 -0.009039 20 Atom 0.005192 0.000981 -0.006172 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003488 -0.002962 -0.003308 2 Atom 0.004755 0.000171 -0.009018 3 Atom 0.003420 -0.006161 -0.005267 4 Atom 0.000178 -0.000325 -0.008064 5 Atom 0.009361 -0.007704 -0.005375 6 Atom 0.012581 0.000666 -0.000785 7 Atom -0.008429 -0.003048 -0.000005 8 Atom -0.002575 0.003396 -0.000786 9 Atom 0.001957 -0.000830 -0.000249 10 Atom 0.001339 -0.001438 -0.000589 11 Atom 0.002063 0.000096 0.000087 12 Atom -0.000125 -0.000178 0.000024 13 Atom -0.000097 0.000459 -0.000034 14 Atom -0.000313 -0.000486 0.000103 15 Atom 0.000277 -0.000138 -0.000022 16 Atom -0.950484 0.778811 -0.821740 17 Atom -1.608597 1.342343 -1.395431 18 Atom -0.007419 -0.004596 -0.000464 19 Atom -0.021398 -0.020460 0.013408 20 Atom -0.017883 -0.013188 0.013498 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.042 -0.729 -0.681 -0.5953 0.7814 0.1872 1 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.5738 0.2503 0.7798 Bcc 0.0065 3.474 1.240 1.159 -0.5625 -0.5716 0.5974 Baa -0.0166 -2.224 -0.794 -0.742 0.7038 -0.6904 -0.1671 2 C(13) Bbb -0.0073 -0.981 -0.350 -0.327 0.7097 0.6734 0.2072 Bcc 0.0239 3.205 1.144 1.069 -0.0306 -0.2644 0.9639 Baa -0.0080 -4.250 -1.517 -1.418 0.8905 -0.4044 0.2086 3 H(1) Bbb -0.0050 -2.650 -0.946 -0.884 0.2727 0.8412 0.4669 Bcc 0.0129 6.900 2.462 2.302 -0.3643 -0.3589 0.8594 Baa -0.0057 -3.040 -1.085 -1.014 0.2864 0.5947 0.7512 4 H(1) Bbb -0.0052 -2.763 -0.986 -0.922 0.9579 -0.1951 -0.2107 Bcc 0.0109 5.803 2.071 1.936 0.0212 0.7799 -0.6256 Baa -0.0089 -1.193 -0.426 -0.398 -0.1753 0.7840 0.5955 5 C(13) Bbb -0.0079 -1.056 -0.377 -0.352 0.6102 -0.3882 0.6906 Bcc 0.0168 2.250 0.803 0.750 0.7726 0.4844 -0.4103 Baa -0.0096 -5.120 -1.827 -1.708 -0.4273 0.4031 0.8093 6 H(1) Bbb -0.0074 -3.972 -1.417 -1.325 0.5941 -0.5496 0.5874 Bcc 0.0170 9.091 3.244 3.033 0.6815 0.7318 -0.0047 Baa -0.0146 -1.955 -0.698 -0.652 0.1214 0.1969 0.9729 7 C(13) Bbb -0.0112 -1.506 -0.537 -0.502 0.2118 0.9524 -0.2191 Bcc 0.0258 3.461 1.235 1.154 0.9698 -0.2326 -0.0739 Baa -0.0061 -3.259 -1.163 -1.087 0.0154 0.8317 0.5550 8 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 -0.2549 -0.5335 0.8065 Bcc 0.0117 6.234 2.225 2.080 0.9668 -0.1539 0.2038 Baa -0.0024 -0.317 -0.113 -0.106 0.2517 -0.4583 0.8524 9 C(13) Bbb -0.0024 -0.316 -0.113 -0.105 -0.1921 0.8396 0.5081 Bcc 0.0047 0.633 0.226 0.211 0.9485 0.2917 -0.1233 Baa -0.0016 -0.851 -0.304 -0.284 0.0254 0.6991 0.7146 10 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 -0.4866 0.6331 -0.6020 Bcc 0.0031 1.657 0.591 0.553 0.8733 0.3324 -0.3562 Baa -0.0018 -0.950 -0.339 -0.317 0.1789 -0.4079 0.8953 11 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4081 0.7972 0.4448 Bcc 0.0035 1.852 0.661 0.618 0.8952 0.4450 0.0238 Baa -0.0013 -0.171 -0.061 -0.057 0.0420 -0.1588 0.9864 12 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.0422 0.9867 0.1570 Bcc 0.0024 0.327 0.117 0.109 0.9982 -0.0351 -0.0482 Baa -0.0010 -0.534 -0.190 -0.178 -0.0651 0.8122 0.5798 13 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.1487 -0.5824 0.7992 Bcc 0.0020 1.047 0.373 0.349 0.9867 -0.0342 0.1587 Baa -0.0010 -0.537 -0.192 -0.179 0.1041 -0.4513 0.8863 14 H(1) Bbb -0.0009 -0.475 -0.170 -0.159 0.1821 0.8847 0.4292 Bcc 0.0019 1.012 0.361 0.338 0.9778 -0.1167 -0.1743 Baa -0.0007 -0.349 -0.125 -0.117 0.0707 0.0216 0.9973 15 H(1) Bbb -0.0006 -0.321 -0.115 -0.107 -0.1523 0.9883 -0.0106 Bcc 0.0013 0.671 0.239 0.224 0.9858 0.1511 -0.0731 Baa -0.9038 65.398 23.336 21.814 0.1340 0.7116 0.6897 16 O(17) Bbb -0.8153 58.995 21.051 19.679 0.7786 0.3550 -0.5175 Bcc 1.7191 -124.393 -44.387 -41.493 0.6131 -0.6063 0.5065 Baa -1.4824 107.264 38.275 35.780 0.4785 0.7911 0.3810 17 O(17) Bbb -1.4370 103.978 37.102 34.683 -0.6434 0.0206 0.7653 Bcc 2.9193 -211.242 -75.376 -70.463 -0.5976 0.6113 -0.5188 Baa -0.0087 0.627 0.224 0.209 0.4927 0.4425 0.7493 18 O(17) Bbb -0.0025 0.183 0.065 0.061 0.3174 0.7103 -0.6282 Bcc 0.0112 -0.810 -0.289 -0.270 0.8102 -0.5473 -0.2096 Baa -0.0217 1.567 0.559 0.523 0.5069 -0.0366 0.8612 19 O(17) Bbb -0.0177 1.283 0.458 0.428 0.4610 0.8558 -0.2349 Bcc 0.0394 -2.850 -1.017 -0.951 0.7284 -0.5161 -0.4507 Baa -0.0166 -8.862 -3.162 -2.956 -0.1083 -0.6721 0.7325 20 H(1) Bbb -0.0141 -7.524 -2.685 -2.510 0.7464 0.4317 0.5065 Bcc 0.0307 16.385 5.847 5.466 0.6566 -0.6015 -0.4549 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.3159967 905,-2.0094032299,1.5406522731\C,1.1284921371,-1.4533538323,1.07565572 38\H,1.378863295,-0.6143280053,1.7195713418\H,1.9906678526,-2.11143776 53,0.9858720129\C,0.6929674013,-0.9685326426,-0.2885250534\H,0.4787251 587,-1.808666192,-0.9490351971\C,-0.536248753,-0.0459213439,-0.2852463 703\H,-0.5699134955,0.5015780859,-1.2304704927\C,-1.8203426219,-0.8543 597689,-0.1118719039\H,-1.8342314152,-1.2812890863,0.8932825632\H,-1.8 002537397,-1.6921647369,-0.8115029059\C,-3.0710835489,-0.016542289,-0. 336920618\H,-3.1002724923,0.3738452208,-1.3550694888\H,-3.0984121759,0 .8279994607,0.3488250537\H,-3.9681905035,-0.6143105444,-0.1803416533\O ,1.8305858246,-0.3694818108,-0.9931663368\O,2.3741402339,0.6301749449, -0.3688757469\O,-0.5184676835,0.8934894886,0.7750848388\O,0.1193587341 ,2.0922533556,0.3616345362\H,1.0562630015,1.8494966909,0.4116744237\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8627791\S2=0.754609\S2-1=0.\ S2A=0.750014\RMSD=6.025e-09\RMSF=7.534e-06\Dipole=-0.4045382,-1.324482 9,-0.1307286\Quadrupole=-0.6181565,0.1103736,0.5077829,0.6863975,2.645 0169,-0.8020174\PG=C01 [X(C5H11O4)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 4 days 9 hours 26 minutes 31.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 00:56:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3159967905,-2.0094032299,1.5406522731 C,0,1.1284921371,-1.4533538323,1.0756557238 H,0,1.378863295,-0.6143280053,1.7195713418 H,0,1.9906678526,-2.1114377653,0.9858720129 C,0,0.6929674013,-0.9685326426,-0.2885250534 H,0,0.4787251587,-1.808666192,-0.9490351971 C,0,-0.536248753,-0.0459213439,-0.2852463703 H,0,-0.5699134955,0.5015780859,-1.2304704927 C,0,-1.8203426219,-0.8543597689,-0.1118719039 H,0,-1.8342314152,-1.2812890863,0.8932825632 H,0,-1.8002537397,-1.6921647369,-0.8115029059 C,0,-3.0710835489,-0.016542289,-0.336920618 H,0,-3.1002724923,0.3738452208,-1.3550694888 H,0,-3.0984121759,0.8279994607,0.3488250537 H,0,-3.9681905035,-0.6143105444,-0.1803416533 O,0,1.8305858246,-0.3694818108,-0.9931663368 O,0,2.3741402339,0.6301749449,-0.3688757469 O,0,-0.5184676835,0.8934894886,0.7750848388 O,0,0.1193587341,2.0922533556,0.3616345362 H,0,1.0562630015,1.8494966909,0.4116744237 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5119 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.09 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4661 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5273 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4167 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2979 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4194 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9691 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2471 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5165 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.5207 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.4612 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6946 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3452 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.87 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.8958 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 109.948 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.8658 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.149 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.1062 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8762 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.7889 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 112.9298 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.723 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.3926 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.0566 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.7894 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.5426 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.5025 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8612 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9247 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0462 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9145 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.7708 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6957 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0443 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9697 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.3372 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 114.1099 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 110.3428 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.9947 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.9467 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.6627 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.7624 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.7751 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.6155 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 67.9594 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.448 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.0575 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.3677 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 161.4622 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -77.7877 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 41.0174 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -74.3271 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 46.423 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 165.2281 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.9874 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 155.7375 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -85.4574 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -58.5993 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -175.3419 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 70.5094 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 67.6303 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -48.2999 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -170.3253 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -172.1229 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 71.9468 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -50.0786 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -55.2522 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -171.1824 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 66.7922 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 90.7645 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -29.9562 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -147.7169 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.6706 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -58.3025 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -178.4993 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.9302 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 63.0967 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.1002 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.499 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.4721 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.331 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -78.1995 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.315997 -2.009403 1.540652 2 6 0 1.128492 -1.453354 1.075656 3 1 0 1.378863 -0.614328 1.719571 4 1 0 1.990668 -2.111438 0.985872 5 6 0 0.692967 -0.968533 -0.288525 6 1 0 0.478725 -1.808666 -0.949035 7 6 0 -0.536249 -0.045921 -0.285246 8 1 0 -0.569913 0.501578 -1.230470 9 6 0 -1.820343 -0.854360 -0.111872 10 1 0 -1.834231 -1.281289 0.893283 11 1 0 -1.800254 -1.692165 -0.811503 12 6 0 -3.071084 -0.016542 -0.336921 13 1 0 -3.100272 0.373845 -1.355069 14 1 0 -3.098412 0.827999 0.348825 15 1 0 -3.968191 -0.614311 -0.180342 16 8 0 1.830586 -0.369482 -0.993166 17 8 0 2.374140 0.630175 -0.368876 18 8 0 -0.518468 0.893489 0.775085 19 8 0 0.119359 2.092253 0.361635 20 1 0 1.056263 1.849497 0.411674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088835 0.000000 3 H 1.762933 1.086866 0.000000 4 H 1.767121 1.088339 1.775938 0.000000 5 C 2.138085 1.511861 2.151364 2.148103 0.000000 6 H 2.503062 2.155880 3.059110 2.474168 1.089953 7 C 2.813448 2.569880 2.830200 3.502486 1.536943 8 H 3.843044 3.467645 3.707523 4.277453 2.154845 9 C 2.937500 3.234910 3.694146 4.160419 2.522096 10 H 2.360661 2.973314 3.384017 3.915045 2.807351 11 H 3.179904 3.492270 4.204147 4.216329 2.648264 12 C 4.355352 4.657922 4.938475 5.635574 3.882874 13 H 5.073064 5.208602 5.522007 6.129789 4.162711 14 H 4.596683 4.857939 4.899515 5.911417 4.243619 15 H 4.823107 5.315797 5.674562 6.253754 4.675850 16 O 3.376916 2.438799 2.760969 2.641331 1.466137 17 O 3.853521 2.824784 2.626971 3.082018 2.321350 18 O 3.115961 2.882793 2.601045 3.920431 2.462918 19 O 4.272275 3.754931 3.279623 4.643543 3.181218 20 H 4.088238 3.369705 2.808042 4.109966 2.926355 6 7 8 9 10 6 H 0.000000 7 C 2.139639 0.000000 8 H 2.552661 1.092858 0.000000 9 C 2.626263 1.527262 2.157175 0.000000 10 H 3.003669 2.144720 3.047531 1.092152 0.000000 11 H 2.286095 2.141208 2.549859 1.091698 1.753929 12 C 4.023373 2.535532 2.706055 1.522149 2.154713 13 H 4.211585 2.809794 2.536643 2.166160 3.065521 14 H 4.629510 2.780371 2.999005 2.162414 2.518667 15 H 4.668237 3.480272 3.727769 2.162305 2.480184 16 O 1.975026 2.491535 2.564655 3.786960 4.221489 17 O 3.142790 2.989057 3.070234 4.456858 4.791360 18 O 3.356878 1.416726 2.044136 2.352987 2.544576 19 O 4.130880 2.328104 2.353751 3.559379 3.934457 20 H 3.945534 2.571848 2.675439 3.982436 4.288208 11 12 13 14 15 11 H 0.000000 12 C 2.155910 0.000000 13 H 2.500782 1.090817 0.000000 14 H 3.063136 1.088230 1.763382 0.000000 15 H 2.502016 1.089332 1.763440 1.765443 0.000000 16 O 3.868525 4.957982 4.999687 5.246897 5.860583 17 O 4.797369 5.483587 5.568436 5.522957 6.466023 18 O 3.293303 2.929260 3.387227 2.615741 3.884184 19 O 4.402611 3.887663 4.033116 3.457246 4.932270 20 H 4.711604 4.591022 4.751391 4.278870 5.627252 16 17 18 19 20 16 O 0.000000 17 O 1.297884 0.000000 18 O 3.199978 3.121724 0.000000 19 O 3.289973 2.784844 1.419436 0.000000 20 H 2.738068 1.957755 1.877710 0.969136 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313718 -1.960005 1.594886 2 6 0 1.128314 -1.415957 1.119486 3 1 0 1.375537 -0.560493 1.742654 4 1 0 1.990994 -2.075918 1.050805 5 6 0 0.699143 -0.966693 -0.258810 6 1 0 0.488127 -1.823685 -0.898369 7 6 0 -0.530203 -0.044626 -0.285170 8 1 0 -0.559498 0.478235 -1.244386 9 6 0 -1.814986 -0.848644 -0.096979 10 1 0 -1.833543 -1.249438 0.918805 11 1 0 -1.791490 -1.704259 -0.774604 12 6 0 -3.064771 -0.017253 -0.349496 13 1 0 -3.089225 0.346663 -1.377527 14 1 0 -3.095442 0.844734 0.314041 15 1 0 -3.962521 -0.611006 -0.181725 16 8 0 1.839980 -0.385771 -0.973356 17 8 0 2.380453 0.629839 -0.372583 18 8 0 -0.517540 0.921899 0.750581 19 8 0 0.122058 2.109735 0.309266 20 1 0 1.058750 1.868597 0.369969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258893 1.1652235 0.9466692 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 512.0994523629 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 = 512.0869348876 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p25.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) = -497.862779073 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.89358704D+02 **** Warning!!: The largest beta MO coefficient is 0.90151223D+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= 6.37D+01 1.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.96D+00 3.53D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.63D-01 1.21D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.28D-03 2.41D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-04 1.76D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-06 1.16D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-08 9.95D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-10 8.92D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-12 9.70D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.89D-14 1.11D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 82.14 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 -- -19.38973 -19.33984 -19.31475 -19.30142 -10.36945 Alpha occ. eigenvalues -- -10.35758 -10.30286 -10.29701 -10.28001 -1.32554 Alpha occ. eigenvalues -- -1.23694 -1.03062 -0.99542 -0.89707 -0.86577 Alpha occ. eigenvalues -- -0.79780 -0.72629 -0.69132 -0.64647 -0.62616 Alpha occ. eigenvalues -- -0.61844 -0.61240 -0.56478 -0.54709 -0.54562 Alpha occ. eigenvalues -- -0.51685 -0.50352 -0.49778 -0.47574 -0.46734 Alpha occ. eigenvalues -- -0.45367 -0.44030 -0.43372 -0.38661 -0.38303 Alpha occ. eigenvalues -- -0.38113 -0.35897 Alpha virt. eigenvalues -- 0.02554 0.03453 0.03718 0.04401 0.05371 Alpha virt. eigenvalues -- 0.05589 0.05707 0.06526 0.06673 0.07856 Alpha virt. eigenvalues -- 0.08180 0.09929 0.10015 0.10968 0.11287 Alpha virt. eigenvalues -- 0.11439 0.12064 0.12103 0.12496 0.13023 Alpha virt. eigenvalues -- 0.13352 0.14037 0.14291 0.14974 0.15181 Alpha virt. eigenvalues -- 0.15564 0.16063 0.16387 0.16595 0.16923 Alpha virt. eigenvalues -- 0.18756 0.19042 0.20043 0.20241 0.20802 Alpha virt. eigenvalues -- 0.21065 0.22009 0.22163 0.22636 0.23323 Alpha virt. eigenvalues -- 0.23662 0.23930 0.24495 0.24842 0.25470 Alpha virt. eigenvalues -- 0.26132 0.26386 0.26698 0.27198 0.27646 Alpha virt. eigenvalues -- 0.27873 0.28360 0.28973 0.30081 0.30313 Alpha virt. eigenvalues -- 0.31011 0.31940 0.32360 0.33008 0.33734 Alpha virt. eigenvalues -- 0.33988 0.34087 0.34285 0.35382 0.36193 Alpha virt. eigenvalues -- 0.36366 0.36711 0.37069 0.37571 0.38377 Alpha virt. eigenvalues -- 0.38448 0.38908 0.39420 0.39938 0.40396 Alpha virt. eigenvalues -- 0.40490 0.41122 0.41141 0.41913 0.42143 Alpha virt. eigenvalues -- 0.42882 0.43225 0.43664 0.44380 0.44656 Alpha virt. eigenvalues -- 0.45088 0.45636 0.45987 0.46569 0.47244 Alpha virt. eigenvalues -- 0.47746 0.48285 0.49255 0.49531 0.50584 Alpha virt. eigenvalues -- 0.51097 0.51684 0.52108 0.52312 0.52568 Alpha virt. eigenvalues -- 0.53139 0.53448 0.55023 0.55146 0.55629 Alpha virt. eigenvalues -- 0.56173 0.57046 0.57720 0.57949 0.58611 Alpha virt. eigenvalues -- 0.59263 0.59334 0.59811 0.60030 0.61446 Alpha virt. eigenvalues -- 0.62411 0.62857 0.63238 0.64348 0.64999 Alpha virt. eigenvalues -- 0.65354 0.66682 0.67395 0.68654 0.69556 Alpha virt. eigenvalues -- 0.69925 0.71010 0.71253 0.71877 0.73276 Alpha virt. eigenvalues -- 0.73469 0.74549 0.75140 0.76160 0.76845 Alpha virt. eigenvalues -- 0.76924 0.78148 0.78690 0.79097 0.79782 Alpha virt. eigenvalues -- 0.80467 0.81200 0.81824 0.82101 0.83012 Alpha virt. eigenvalues -- 0.83320 0.84246 0.84381 0.86108 0.86458 Alpha virt. eigenvalues -- 0.86852 0.87286 0.88161 0.89036 0.89253 Alpha virt. eigenvalues -- 0.89650 0.90462 0.91243 0.92139 0.92478 Alpha virt. eigenvalues -- 0.93390 0.93661 0.94113 0.94819 0.95646 Alpha virt. eigenvalues -- 0.96254 0.96690 0.97328 0.97675 0.98490 Alpha virt. eigenvalues -- 0.99552 1.00045 1.00584 1.01413 1.01790 Alpha virt. eigenvalues -- 1.01996 1.02790 1.03005 1.03433 1.04937 Alpha virt. eigenvalues -- 1.05649 1.06038 1.06749 1.07506 1.08709 Alpha virt. eigenvalues -- 1.09411 1.09527 1.09998 1.11051 1.11835 Alpha virt. eigenvalues -- 1.13219 1.13255 1.13759 1.14962 1.15421 Alpha virt. eigenvalues -- 1.16393 1.16954 1.17549 1.18518 1.18829 Alpha virt. eigenvalues -- 1.19691 1.20198 1.20803 1.21896 1.22756 Alpha virt. eigenvalues -- 1.22955 1.24307 1.24969 1.25321 1.26188 Alpha virt. eigenvalues -- 1.27865 1.28396 1.28703 1.29484 1.29507 Alpha virt. eigenvalues -- 1.31764 1.32039 1.32610 1.33813 1.34527 Alpha virt. eigenvalues -- 1.35267 1.35431 1.36134 1.36274 1.38177 Alpha virt. eigenvalues -- 1.39819 1.40191 1.40819 1.41818 1.42070 Alpha virt. eigenvalues -- 1.43488 1.44754 1.46621 1.46730 1.47666 Alpha virt. eigenvalues -- 1.47921 1.48992 1.49595 1.49711 1.50913 Alpha virt. eigenvalues -- 1.51908 1.53127 1.53228 1.53455 1.54885 Alpha virt. eigenvalues -- 1.56035 1.56268 1.57647 1.58133 1.58793 Alpha virt. eigenvalues -- 1.59370 1.59415 1.59984 1.60529 1.60664 Alpha virt. eigenvalues -- 1.61910 1.62015 1.62848 1.63285 1.64206 Alpha virt. eigenvalues -- 1.65339 1.66147 1.66994 1.67251 1.68533 Alpha virt. eigenvalues -- 1.69045 1.69689 1.69988 1.70841 1.71753 Alpha virt. eigenvalues -- 1.73477 1.74198 1.75038 1.76098 1.76599 Alpha virt. eigenvalues -- 1.76933 1.78286 1.78572 1.79928 1.81328 Alpha virt. eigenvalues -- 1.81984 1.82499 1.83625 1.84463 1.85642 Alpha virt. eigenvalues -- 1.86347 1.87581 1.88120 1.88707 1.89289 Alpha virt. eigenvalues -- 1.90290 1.92608 1.93214 1.94665 1.95161 Alpha virt. eigenvalues -- 1.96637 1.97286 1.97820 1.99273 2.01245 Alpha virt. eigenvalues -- 2.01462 2.02417 2.03600 2.04310 2.06770 Alpha virt. eigenvalues -- 2.08173 2.09114 2.10008 2.10377 2.11292 Alpha virt. eigenvalues -- 2.12327 2.12548 2.12959 2.13809 2.15253 Alpha virt. eigenvalues -- 2.16727 2.17373 2.18542 2.18977 2.19382 Alpha virt. eigenvalues -- 2.20784 2.22425 2.22994 2.24530 2.26857 Alpha virt. eigenvalues -- 2.27120 2.28291 2.29192 2.29286 2.30680 Alpha virt. eigenvalues -- 2.32308 2.33001 2.34634 2.35103 2.35473 Alpha virt. eigenvalues -- 2.38214 2.39373 2.40611 2.41296 2.44454 Alpha virt. eigenvalues -- 2.44920 2.45918 2.48425 2.50238 2.50701 Alpha virt. eigenvalues -- 2.52481 2.54488 2.55868 2.57862 2.58677 Alpha virt. eigenvalues -- 2.61190 2.62215 2.63654 2.64076 2.66095 Alpha virt. eigenvalues -- 2.66369 2.69222 2.70226 2.71504 2.75312 Alpha virt. eigenvalues -- 2.77375 2.78275 2.79243 2.81845 2.83708 Alpha virt. eigenvalues -- 2.85980 2.86776 2.87233 2.89251 2.91966 Alpha virt. eigenvalues -- 2.92794 2.96424 2.97817 3.00519 3.02558 Alpha virt. eigenvalues -- 3.04283 3.05429 3.06693 3.09380 3.12419 Alpha virt. eigenvalues -- 3.14967 3.15363 3.17106 3.18790 3.20031 Alpha virt. eigenvalues -- 3.22234 3.24428 3.26652 3.27563 3.28310 Alpha virt. eigenvalues -- 3.29366 3.31018 3.32398 3.33061 3.35274 Alpha virt. eigenvalues -- 3.36297 3.38069 3.40239 3.42387 3.42796 Alpha virt. eigenvalues -- 3.44269 3.45346 3.47051 3.47693 3.48684 Alpha virt. eigenvalues -- 3.49463 3.50629 3.51261 3.52847 3.54642 Alpha virt. eigenvalues -- 3.56244 3.56810 3.58132 3.61062 3.61507 Alpha virt. eigenvalues -- 3.62158 3.63001 3.64046 3.65348 3.68047 Alpha virt. eigenvalues -- 3.68321 3.69926 3.70314 3.71380 3.73060 Alpha virt. eigenvalues -- 3.74502 3.76042 3.76993 3.78093 3.79232 Alpha virt. eigenvalues -- 3.80176 3.81048 3.82768 3.85163 3.86557 Alpha virt. eigenvalues -- 3.87682 3.89260 3.89715 3.93332 3.94083 Alpha virt. eigenvalues -- 3.95605 3.96640 3.99196 3.99517 4.00844 Alpha virt. eigenvalues -- 4.02402 4.03633 4.04449 4.06051 4.06562 Alpha virt. eigenvalues -- 4.07104 4.09248 4.10258 4.11218 4.11646 Alpha virt. eigenvalues -- 4.12216 4.12914 4.15557 4.16327 4.18231 Alpha virt. eigenvalues -- 4.19334 4.21820 4.24018 4.25661 4.27970 Alpha virt. eigenvalues -- 4.28651 4.29162 4.30557 4.33046 4.33776 Alpha virt. eigenvalues -- 4.35709 4.37827 4.38376 4.40399 4.42760 Alpha virt. eigenvalues -- 4.43919 4.45922 4.47342 4.50500 4.51575 Alpha virt. eigenvalues -- 4.53771 4.54153 4.54648 4.55224 4.59721 Alpha virt. eigenvalues -- 4.59789 4.62173 4.62466 4.63697 4.64427 Alpha virt. eigenvalues -- 4.64569 4.65591 4.66288 4.69430 4.70685 Alpha virt. eigenvalues -- 4.71754 4.76299 4.77893 4.79180 4.80777 Alpha virt. eigenvalues -- 4.83471 4.84367 4.85229 4.85866 4.89859 Alpha virt. eigenvalues -- 4.90087 4.92925 4.94435 4.94685 4.96911 Alpha virt. eigenvalues -- 4.98305 4.99434 5.00933 5.02859 5.05745 Alpha virt. eigenvalues -- 5.07609 5.08816 5.09729 5.10872 5.11807 Alpha virt. eigenvalues -- 5.11926 5.14908 5.16483 5.19723 5.19820 Alpha virt. eigenvalues -- 5.20261 5.22529 5.23540 5.24682 5.27301 Alpha virt. eigenvalues -- 5.28072 5.29465 5.32740 5.34275 5.34538 Alpha virt. eigenvalues -- 5.40191 5.41278 5.42941 5.45786 5.46923 Alpha virt. eigenvalues -- 5.49073 5.51123 5.53039 5.56874 5.59220 Alpha virt. eigenvalues -- 5.61002 5.63250 5.66096 5.66504 5.70409 Alpha virt. eigenvalues -- 5.76615 5.80091 5.81278 5.86141 5.89629 Alpha virt. eigenvalues -- 5.92605 5.92794 5.94677 5.96109 5.98955 Alpha virt. eigenvalues -- 6.00309 6.01733 6.04557 6.05043 6.08968 Alpha virt. eigenvalues -- 6.18561 6.22055 6.24646 6.26410 6.31429 Alpha virt. eigenvalues -- 6.34745 6.36600 6.40907 6.43766 6.46797 Alpha virt. eigenvalues -- 6.47157 6.50327 6.50924 6.53643 6.54679 Alpha virt. eigenvalues -- 6.57901 6.59943 6.60186 6.61333 6.64335 Alpha virt. eigenvalues -- 6.64909 6.70389 6.72877 6.78805 6.80307 Alpha virt. eigenvalues -- 6.81453 6.85154 6.87455 6.92693 6.93381 Alpha virt. eigenvalues -- 6.96541 6.98430 6.98966 7.02561 7.04630 Alpha virt. eigenvalues -- 7.08969 7.11606 7.14076 7.16216 7.20666 Alpha virt. eigenvalues -- 7.22165 7.25695 7.29252 7.34863 7.36467 Alpha virt. eigenvalues -- 7.42944 7.48241 7.50676 7.69145 7.78604 Alpha virt. eigenvalues -- 7.80380 7.87163 7.98512 8.24367 8.35141 Alpha virt. eigenvalues -- 8.40859 13.76653 15.31311 15.60514 15.76452 Alpha virt. eigenvalues -- 17.32401 17.58541 17.92623 18.22593 19.01864 Beta occ. eigenvalues -- -19.38028 -19.32357 -19.31474 -19.30127 -10.36980 Beta occ. eigenvalues -- -10.35731 -10.30286 -10.29678 -10.28000 -1.29688 Beta occ. eigenvalues -- -1.23651 -1.02647 -0.97012 -0.89265 -0.85768 Beta occ. eigenvalues -- -0.79600 -0.72088 -0.68649 -0.64429 -0.61662 Beta occ. eigenvalues -- -0.60866 -0.57967 -0.55174 -0.54589 -0.52613 Beta occ. eigenvalues -- -0.51292 -0.49917 -0.48429 -0.47518 -0.46530 Beta occ. eigenvalues -- -0.44548 -0.43839 -0.43327 -0.38124 -0.36668 Beta occ. eigenvalues -- -0.36034 Beta virt. eigenvalues -- -0.05098 0.02554 0.03468 0.03718 0.04429 Beta virt. eigenvalues -- 0.05382 0.05589 0.05751 0.06544 0.06700 Beta virt. eigenvalues -- 0.07859 0.08194 0.09933 0.10060 0.10986 Beta virt. eigenvalues -- 0.11297 0.11482 0.12086 0.12236 0.12566 Beta virt. eigenvalues -- 0.13071 0.13451 0.14088 0.14349 0.14998 Beta virt. eigenvalues -- 0.15220 0.15646 0.16126 0.16599 0.16775 Beta virt. eigenvalues -- 0.16937 0.18837 0.19070 0.20052 0.20415 Beta virt. eigenvalues -- 0.20811 0.21147 0.22060 0.22253 0.23040 Beta virt. eigenvalues -- 0.23405 0.23713 0.23947 0.24829 0.25007 Beta virt. eigenvalues -- 0.25568 0.26180 0.26454 0.26719 0.27302 Beta virt. eigenvalues -- 0.27801 0.27911 0.28501 0.29197 0.30233 Beta virt. eigenvalues -- 0.30430 0.31071 0.31965 0.32463 0.33078 Beta virt. eigenvalues -- 0.33785 0.34050 0.34099 0.34301 0.35425 Beta virt. eigenvalues -- 0.36219 0.36419 0.36780 0.37087 0.37573 Beta virt. eigenvalues -- 0.38436 0.38536 0.38924 0.39434 0.39972 Beta virt. eigenvalues -- 0.40408 0.40537 0.41142 0.41156 0.41931 Beta virt. eigenvalues -- 0.42190 0.42944 0.43264 0.43691 0.44426 Beta virt. eigenvalues -- 0.44676 0.45157 0.45637 0.46095 0.46583 Beta virt. eigenvalues -- 0.47245 0.47833 0.48324 0.49266 0.49564 Beta virt. eigenvalues -- 0.50620 0.51124 0.51698 0.52116 0.52327 Beta virt. eigenvalues -- 0.52596 0.53196 0.53486 0.55107 0.55160 Beta virt. eigenvalues -- 0.55644 0.56193 0.57076 0.57742 0.57991 Beta virt. eigenvalues -- 0.58669 0.59284 0.59356 0.59829 0.60068 Beta virt. eigenvalues -- 0.61525 0.62454 0.62904 0.63300 0.64444 Beta virt. eigenvalues -- 0.65058 0.65393 0.66912 0.67462 0.68687 Beta virt. eigenvalues -- 0.69561 0.70012 0.71025 0.71293 0.71965 Beta virt. eigenvalues -- 0.73309 0.73612 0.74584 0.75223 0.76165 Beta virt. eigenvalues -- 0.76880 0.76967 0.78165 0.78727 0.79142 Beta virt. eigenvalues -- 0.80040 0.80537 0.81237 0.81899 0.82144 Beta virt. eigenvalues -- 0.83054 0.83438 0.84315 0.84442 0.86139 Beta virt. eigenvalues -- 0.86523 0.86923 0.87344 0.88255 0.89121 Beta virt. eigenvalues -- 0.89410 0.89888 0.90509 0.91270 0.92164 Beta virt. eigenvalues -- 0.92607 0.93487 0.93693 0.94274 0.94856 Beta virt. eigenvalues -- 0.95674 0.96347 0.96803 0.97362 0.97818 Beta virt. eigenvalues -- 0.98688 0.99636 1.00087 1.00614 1.01570 Beta virt. eigenvalues -- 1.01924 1.02059 1.02854 1.03049 1.03499 Beta virt. eigenvalues -- 1.05033 1.05676 1.06082 1.06879 1.07650 Beta virt. eigenvalues -- 1.08771 1.09442 1.09670 1.10059 1.11080 Beta virt. eigenvalues -- 1.11968 1.13247 1.13369 1.13775 1.14985 Beta virt. eigenvalues -- 1.15459 1.16485 1.17022 1.17615 1.18582 Beta virt. eigenvalues -- 1.18848 1.19724 1.20230 1.20835 1.21945 Beta virt. eigenvalues -- 1.22783 1.22997 1.24346 1.25018 1.25385 Beta virt. eigenvalues -- 1.26242 1.27909 1.28446 1.28776 1.29502 Beta virt. eigenvalues -- 1.29539 1.31803 1.32102 1.32686 1.33943 Beta virt. eigenvalues -- 1.34567 1.35327 1.35524 1.36177 1.36365 Beta virt. eigenvalues -- 1.38307 1.39870 1.40244 1.41109 1.41957 Beta virt. eigenvalues -- 1.42138 1.43708 1.44868 1.46687 1.46764 Beta virt. eigenvalues -- 1.47708 1.48035 1.49094 1.49709 1.49804 Beta virt. eigenvalues -- 1.51048 1.52017 1.53154 1.53252 1.53495 Beta virt. eigenvalues -- 1.54935 1.56104 1.56331 1.57702 1.58253 Beta virt. eigenvalues -- 1.58854 1.59416 1.59525 1.60022 1.60590 Beta virt. eigenvalues -- 1.60695 1.61993 1.62087 1.63035 1.63365 Beta virt. eigenvalues -- 1.64239 1.65370 1.66183 1.67045 1.67344 Beta virt. eigenvalues -- 1.68588 1.69129 1.69738 1.70191 1.70958 Beta virt. eigenvalues -- 1.71800 1.73566 1.74307 1.75147 1.76154 Beta virt. eigenvalues -- 1.76650 1.76975 1.78360 1.78670 1.79979 Beta virt. eigenvalues -- 1.81403 1.82092 1.82683 1.83766 1.84575 Beta virt. eigenvalues -- 1.85733 1.86517 1.87653 1.88168 1.88800 Beta virt. eigenvalues -- 1.89466 1.90354 1.92709 1.93435 1.94802 Beta virt. eigenvalues -- 1.95334 1.96774 1.97395 1.97920 1.99383 Beta virt. eigenvalues -- 2.01506 2.01723 2.02570 2.03804 2.04570 Beta virt. eigenvalues -- 2.06975 2.08242 2.09312 2.10331 2.10634 Beta virt. eigenvalues -- 2.11602 2.12432 2.12692 2.13094 2.13926 Beta virt. eigenvalues -- 2.15342 2.16856 2.17569 2.18992 2.19282 Beta virt. eigenvalues -- 2.19709 2.21007 2.22672 2.23346 2.25079 Beta virt. eigenvalues -- 2.26951 2.27728 2.28675 2.29301 2.29545 Beta virt. eigenvalues -- 2.30863 2.32505 2.33355 2.35125 2.35616 Beta virt. eigenvalues -- 2.35676 2.38611 2.39511 2.40843 2.41810 Beta virt. eigenvalues -- 2.44857 2.45082 2.45978 2.48777 2.50387 Beta virt. eigenvalues -- 2.50974 2.52598 2.54733 2.56190 2.58229 Beta virt. eigenvalues -- 2.58960 2.61318 2.62398 2.63894 2.64398 Beta virt. eigenvalues -- 2.66417 2.66715 2.69546 2.70708 2.71589 Beta virt. eigenvalues -- 2.75526 2.77593 2.78550 2.79524 2.82152 Beta virt. eigenvalues -- 2.83914 2.86245 2.87041 2.87418 2.89500 Beta virt. eigenvalues -- 2.92249 2.93012 2.96661 2.98307 3.00641 Beta virt. eigenvalues -- 3.03117 3.04499 3.05563 3.06907 3.09589 Beta virt. eigenvalues -- 3.12679 3.15112 3.15445 3.17391 3.19110 Beta virt. eigenvalues -- 3.20269 3.22346 3.25069 3.26769 3.27720 Beta virt. eigenvalues -- 3.28452 3.29553 3.31379 3.32695 3.33449 Beta virt. eigenvalues -- 3.35505 3.36360 3.38184 3.40335 3.42543 Beta virt. eigenvalues -- 3.42879 3.44403 3.45396 3.47130 3.47763 Beta virt. eigenvalues -- 3.48769 3.49650 3.50755 3.51334 3.52981 Beta virt. eigenvalues -- 3.54687 3.56330 3.56906 3.58163 3.61221 Beta virt. eigenvalues -- 3.61569 3.62262 3.63108 3.64078 3.65390 Beta virt. eigenvalues -- 3.68250 3.68400 3.69977 3.70353 3.71413 Beta virt. eigenvalues -- 3.73158 3.74551 3.76105 3.77040 3.78149 Beta virt. eigenvalues -- 3.79273 3.80223 3.81078 3.82810 3.85254 Beta virt. eigenvalues -- 3.86625 3.87761 3.89305 3.89805 3.93369 Beta virt. eigenvalues -- 3.94127 3.95701 3.96694 3.99260 3.99582 Beta virt. eigenvalues -- 4.00956 4.02448 4.03707 4.04526 4.06091 Beta virt. eigenvalues -- 4.06583 4.07210 4.09338 4.10319 4.11313 Beta virt. eigenvalues -- 4.11677 4.12241 4.13084 4.15628 4.16408 Beta virt. eigenvalues -- 4.18290 4.19507 4.21867 4.24086 4.25705 Beta virt. eigenvalues -- 4.28127 4.28716 4.29194 4.30679 4.33614 Beta virt. eigenvalues -- 4.33928 4.35888 4.37927 4.38477 4.40906 Beta virt. eigenvalues -- 4.43220 4.44054 4.46202 4.47378 4.50683 Beta virt. eigenvalues -- 4.51663 4.54016 4.54475 4.55270 4.55444 Beta virt. eigenvalues -- 4.59750 4.59941 4.62481 4.63207 4.63795 Beta virt. eigenvalues -- 4.64565 4.64896 4.65632 4.66921 4.69813 Beta virt. eigenvalues -- 4.71093 4.71877 4.76500 4.78028 4.79545 Beta virt. eigenvalues -- 4.80910 4.83490 4.84557 4.85301 4.86007 Beta virt. eigenvalues -- 4.90210 4.90809 4.93023 4.94520 4.95026 Beta virt. eigenvalues -- 4.97088 4.98400 4.99509 5.01068 5.02949 Beta virt. eigenvalues -- 5.05788 5.07769 5.08884 5.09788 5.10924 Beta virt. eigenvalues -- 5.11855 5.12074 5.14955 5.16567 5.19780 Beta virt. eigenvalues -- 5.19876 5.20331 5.22652 5.23589 5.24840 Beta virt. eigenvalues -- 5.27322 5.28109 5.29546 5.32881 5.34324 Beta virt. eigenvalues -- 5.34590 5.40258 5.41333 5.42999 5.45829 Beta virt. eigenvalues -- 5.46969 5.49165 5.51217 5.53116 5.56909 Beta virt. eigenvalues -- 5.59454 5.61064 5.63314 5.66154 5.66676 Beta virt. eigenvalues -- 5.70479 5.76827 5.80309 5.81864 5.86245 Beta virt. eigenvalues -- 5.89741 5.92641 5.93396 5.94893 5.96668 Beta virt. eigenvalues -- 5.99757 6.00618 6.02298 6.05087 6.06000 Beta virt. eigenvalues -- 6.09449 6.18837 6.22739 6.25147 6.28256 Beta virt. eigenvalues -- 6.31965 6.37016 6.37470 6.42083 6.44247 Beta virt. eigenvalues -- 6.47565 6.48207 6.50613 6.52516 6.54304 Beta virt. eigenvalues -- 6.55860 6.58430 6.60463 6.61608 6.62493 Beta virt. eigenvalues -- 6.64665 6.66361 6.71040 6.74801 6.79239 Beta virt. eigenvalues -- 6.80536 6.85528 6.86931 6.90794 6.94861 Beta virt. eigenvalues -- 6.95591 6.97790 6.99171 7.01212 7.02672 Beta virt. eigenvalues -- 7.05092 7.09781 7.13299 7.14494 7.18470 Beta virt. eigenvalues -- 7.21077 7.23792 7.26723 7.31214 7.35609 Beta virt. eigenvalues -- 7.37424 7.43651 7.48630 7.53188 7.69260 Beta virt. eigenvalues -- 7.79239 7.80643 7.87446 7.99878 8.24444 Beta virt. eigenvalues -- 8.35620 8.41422 13.79391 15.32264 15.60913 Beta virt. eigenvalues -- 15.76570 17.32402 17.58547 17.92653 18.22607 Beta virt. eigenvalues -- 19.01900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374598 0.337167 -0.019236 -0.013341 0.021772 -0.001807 2 C 0.337167 6.078037 0.366411 0.449734 -0.166666 -0.102463 3 H -0.019236 0.366411 0.387492 0.010820 -0.037390 -0.002828 4 H -0.013341 0.449734 0.010820 0.381522 -0.018561 -0.026590 5 C 0.021772 -0.166666 -0.037390 -0.018561 6.540404 0.213664 6 H -0.001807 -0.102463 -0.002828 -0.026590 0.213664 0.587419 7 C -0.003727 0.011614 -0.031714 -0.011216 -0.292641 -0.023668 8 H 0.007945 0.009888 -0.005406 -0.001990 -0.173242 -0.047368 9 C 0.013472 -0.036502 0.000236 0.001347 0.091361 -0.000527 10 H 0.001077 -0.006875 -0.002065 -0.003874 -0.053078 0.004844 11 H 0.001869 -0.002433 0.001384 0.001428 0.006453 -0.017038 12 C -0.001866 0.003467 0.003213 0.000503 -0.023023 0.006467 13 H -0.000283 -0.000344 -0.000017 0.000019 0.008698 0.001134 14 H -0.000661 -0.000601 0.000257 0.000074 0.009163 0.000787 15 H -0.000210 0.000119 0.000209 0.000018 -0.002387 -0.000086 16 O -0.008152 0.033407 0.010425 0.001746 -0.356481 0.020995 17 O -0.004301 -0.005962 0.017270 0.006229 -0.058964 -0.008020 18 O 0.009479 0.000273 0.004473 0.000699 0.014748 0.000229 19 O -0.001095 -0.009083 0.002427 -0.000683 -0.017393 0.000851 20 H -0.001088 0.012904 0.002767 0.001852 0.002190 -0.001948 7 8 9 10 11 12 1 H -0.003727 0.007945 0.013472 0.001077 0.001869 -0.001866 2 C 0.011614 0.009888 -0.036502 -0.006875 -0.002433 0.003467 3 H -0.031714 -0.005406 0.000236 -0.002065 0.001384 0.003213 4 H -0.011216 -0.001990 0.001347 -0.003874 0.001428 0.000503 5 C -0.292641 -0.173242 0.091361 -0.053078 0.006453 -0.023023 6 H -0.023668 -0.047368 -0.000527 0.004844 -0.017038 0.006467 7 C 5.475509 0.419429 -0.136236 -0.010333 -0.043230 0.049353 8 H 0.419429 0.595573 -0.054139 0.007164 -0.005901 -0.022415 9 C -0.136236 -0.054139 5.859363 0.417600 0.443847 -0.070776 10 H -0.010333 0.007164 0.417600 0.460813 -0.030743 -0.034866 11 H -0.043230 -0.005901 0.443847 -0.030743 0.385252 -0.021022 12 C 0.049353 -0.022415 -0.070776 -0.034866 -0.021022 5.937795 13 H -0.015313 -0.008622 0.010544 -0.002144 -0.003436 0.393111 14 H -0.022884 -0.005700 0.020614 -0.004333 -0.000425 0.362308 15 H -0.002457 -0.000124 -0.030184 0.002424 -0.000636 0.432860 16 O 0.077161 0.059520 -0.009790 0.005094 0.000428 -0.003235 17 O -0.007658 -0.016495 0.001654 -0.000441 0.000068 0.004549 18 O -0.083048 -0.131483 0.076014 0.020137 -0.003878 -0.022086 19 O -0.055876 0.029260 -0.021194 -0.005263 0.000451 0.006375 20 H -0.023167 -0.003103 0.005590 -0.000669 0.000663 -0.000032 13 14 15 16 17 18 1 H -0.000283 -0.000661 -0.000210 -0.008152 -0.004301 0.009479 2 C -0.000344 -0.000601 0.000119 0.033407 -0.005962 0.000273 3 H -0.000017 0.000257 0.000209 0.010425 0.017270 0.004473 4 H 0.000019 0.000074 0.000018 0.001746 0.006229 0.000699 5 C 0.008698 0.009163 -0.002387 -0.356481 -0.058964 0.014748 6 H 0.001134 0.000787 -0.000086 0.020995 -0.008020 0.000229 7 C -0.015313 -0.022884 -0.002457 0.077161 -0.007658 -0.083048 8 H -0.008622 -0.005700 -0.000124 0.059520 -0.016495 -0.131483 9 C 0.010544 0.020614 -0.030184 -0.009790 0.001654 0.076014 10 H -0.002144 -0.004333 0.002424 0.005094 -0.000441 0.020137 11 H -0.003436 -0.000425 -0.000636 0.000428 0.000068 -0.003878 12 C 0.393111 0.362308 0.432860 -0.003235 0.004549 -0.022086 13 H 0.364744 0.013500 -0.001378 -0.000233 0.000338 -0.003088 14 H 0.013500 0.339883 -0.008804 -0.000220 0.000416 -0.014030 15 H -0.001378 -0.008804 0.361771 0.000044 0.000122 0.004543 16 O -0.000233 -0.000220 0.000044 8.712491 -0.285436 0.011936 17 O 0.000338 0.000416 0.000122 -0.285436 8.775651 -0.005220 18 O -0.003088 -0.014030 0.004543 0.011936 -0.005220 8.834464 19 O -0.003829 0.003671 -0.000247 -0.005596 -0.017855 -0.236935 20 H -0.000043 0.000155 -0.000102 0.005684 -0.015717 0.040027 19 20 1 H -0.001095 -0.001088 2 C -0.009083 0.012904 3 H 0.002427 0.002767 4 H -0.000683 0.001852 5 C -0.017393 0.002190 6 H 0.000851 -0.001948 7 C -0.055876 -0.023167 8 H 0.029260 -0.003103 9 C -0.021194 0.005590 10 H -0.005263 -0.000669 11 H 0.000451 0.000663 12 C 0.006375 -0.000032 13 H -0.003829 -0.000043 14 H 0.003671 0.000155 15 H -0.000247 -0.000102 16 O -0.005596 0.005684 17 O -0.017855 -0.015717 18 O -0.236935 0.040027 19 O 8.603756 0.163988 20 H 0.163988 0.536946 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006081 0.000378 -0.004817 -0.007754 0.004976 0.002896 2 C 0.000378 0.009732 0.001934 -0.000841 0.003173 -0.000313 3 H -0.004817 0.001934 0.006255 0.005360 -0.004908 -0.001862 4 H -0.007754 -0.000841 0.005360 0.010658 -0.006189 -0.002001 5 C 0.004976 0.003173 -0.004908 -0.006189 -0.007735 -0.000924 6 H 0.002896 -0.000313 -0.001862 -0.002001 -0.000924 -0.004982 7 C -0.008769 0.004829 0.006415 0.004985 0.000822 0.000282 8 H 0.000586 0.000468 -0.001403 -0.000613 -0.007022 0.002689 9 C 0.002351 -0.002894 -0.002178 -0.001276 -0.000551 -0.000523 10 H 0.002079 -0.000883 -0.001507 -0.000887 -0.000780 0.000909 11 H -0.000617 -0.000359 0.000460 0.000227 0.001234 -0.000021 12 C -0.000329 0.000149 0.000384 0.000253 0.000314 -0.000935 13 H -0.000033 0.000001 0.000057 0.000020 0.000439 0.000075 14 H -0.000037 -0.000059 0.000093 0.000033 0.000271 -0.000052 15 H -0.000019 0.000040 0.000016 0.000014 -0.000089 -0.000054 16 O -0.002692 0.001704 0.004573 0.005789 -0.032590 0.004532 17 O 0.003786 -0.010404 -0.010206 -0.006868 0.038937 0.000178 18 O 0.001305 -0.000653 -0.001820 -0.000836 -0.001817 0.000664 19 O 0.000261 -0.000660 -0.000479 -0.000148 -0.000792 -0.000076 20 H 0.000050 0.000111 -0.000104 -0.000093 0.001178 0.000207 7 8 9 10 11 12 1 H -0.008769 0.000586 0.002351 0.002079 -0.000617 -0.000329 2 C 0.004829 0.000468 -0.002894 -0.000883 -0.000359 0.000149 3 H 0.006415 -0.001403 -0.002178 -0.001507 0.000460 0.000384 4 H 0.004985 -0.000613 -0.001276 -0.000887 0.000227 0.000253 5 C 0.000822 -0.007022 -0.000551 -0.000780 0.001234 0.000314 6 H 0.000282 0.002689 -0.000523 0.000909 -0.000021 -0.000935 7 C 0.040992 -0.023236 0.003772 -0.001986 -0.000741 0.003284 8 H -0.023236 0.027051 -0.002090 0.004203 -0.005203 -0.002578 9 C 0.003772 -0.002090 0.003089 -0.003083 0.001680 -0.000354 10 H -0.001986 0.004203 -0.003083 0.007210 -0.005584 -0.000988 11 H -0.000741 -0.005203 0.001680 -0.005584 0.006748 0.002147 12 C 0.003284 -0.002578 -0.000354 -0.000988 0.002147 -0.001304 13 H -0.000009 -0.002131 0.000341 -0.000674 0.000808 0.000711 14 H 0.001241 -0.000181 -0.000353 -0.000430 0.000235 -0.000123 15 H -0.000902 -0.000436 0.000605 -0.000330 0.000415 0.000607 16 O -0.015098 0.016314 0.000072 0.000496 -0.000918 -0.000754 17 O 0.008667 -0.010988 -0.000691 -0.000209 0.000184 0.000444 18 O -0.006801 0.005183 0.000746 0.002384 -0.001206 -0.000705 19 O -0.000216 0.001402 -0.000104 -0.000153 0.000060 -0.000158 20 H -0.001431 0.000341 0.000074 0.000069 -0.000042 -0.000025 13 14 15 16 17 18 1 H -0.000033 -0.000037 -0.000019 -0.002692 0.003786 0.001305 2 C 0.000001 -0.000059 0.000040 0.001704 -0.010404 -0.000653 3 H 0.000057 0.000093 0.000016 0.004573 -0.010206 -0.001820 4 H 0.000020 0.000033 0.000014 0.005789 -0.006868 -0.000836 5 C 0.000439 0.000271 -0.000089 -0.032590 0.038937 -0.001817 6 H 0.000075 -0.000052 -0.000054 0.004532 0.000178 0.000664 7 C -0.000009 0.001241 -0.000902 -0.015098 0.008667 -0.006801 8 H -0.002131 -0.000181 -0.000436 0.016314 -0.010988 0.005183 9 C 0.000341 -0.000353 0.000605 0.000072 -0.000691 0.000746 10 H -0.000674 -0.000430 -0.000330 0.000496 -0.000209 0.002384 11 H 0.000808 0.000235 0.000415 -0.000918 0.000184 -0.001206 12 C 0.000711 -0.000123 0.000607 -0.000754 0.000444 -0.000705 13 H 0.001103 -0.000054 -0.000277 -0.000329 0.000090 -0.000311 14 H -0.000054 -0.000269 0.000075 -0.000142 0.000100 -0.000265 15 H -0.000277 0.000075 0.000648 -0.000024 0.000016 -0.000137 16 O -0.000329 -0.000142 -0.000024 0.499731 -0.164923 0.002930 17 O 0.000090 0.000100 0.000016 -0.164923 0.830114 -0.000980 18 O -0.000311 -0.000265 -0.000137 0.002930 -0.000980 0.002848 19 O 0.000064 -0.000029 0.000017 0.001341 -0.002618 0.001148 20 H -0.000020 0.000001 0.000002 -0.000093 -0.002542 -0.000231 19 20 1 H 0.000261 0.000050 2 C -0.000660 0.000111 3 H -0.000479 -0.000104 4 H -0.000148 -0.000093 5 C -0.000792 0.001178 6 H -0.000076 0.000207 7 C -0.000216 -0.001431 8 H 0.001402 0.000341 9 C -0.000104 0.000074 10 H -0.000153 0.000069 11 H 0.000060 -0.000042 12 C -0.000158 -0.000025 13 H 0.000064 -0.000020 14 H -0.000029 0.000001 15 H 0.000017 0.000002 16 O 0.001341 -0.000093 17 O -0.002618 -0.002542 18 O 0.001148 -0.000231 19 O 0.005291 0.000564 20 H 0.000564 -0.002669 Mulliken charges and spin densities: 1 2 1 H 0.288387 -0.000315 2 C -0.972094 0.005452 3 H 0.291273 -0.003735 4 H 0.220264 -0.000166 5 C 0.291374 -0.012053 6 H 0.395952 0.000690 7 C 0.730102 0.016101 8 H 0.347210 0.002356 9 C -0.582293 -0.001367 10 H 0.235532 -0.000144 11 H 0.286899 -0.000493 12 C -1.000681 0.000040 13 H 0.246641 -0.000129 14 H 0.306828 0.000056 15 H 0.244505 0.000189 16 O -0.269789 0.319919 17 O -0.380227 0.672088 18 O -0.517255 0.001446 19 O -0.435729 0.004715 20 H 0.273103 -0.004652 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.172170 0.001237 5 C 0.687326 -0.011362 7 C 1.077311 0.018458 9 C -0.059863 -0.002004 12 C -0.202707 0.000156 16 O -0.269789 0.319919 17 O -0.380227 0.672088 18 O -0.517255 0.001446 19 O -0.162626 0.000064 APT charges: 1 1 H 0.026752 2 C -0.025756 3 H 0.033645 4 H 0.004108 5 C 0.345581 6 H -0.017087 7 C 0.338309 8 H -0.017271 9 C 0.077185 10 H -0.015955 11 H -0.027206 12 C 0.050094 13 H -0.016117 14 H 0.013536 15 H -0.021304 16 O -0.272677 17 O -0.154074 18 O -0.320063 19 O -0.302998 20 H 0.301299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.038749 5 C 0.328494 7 C 0.321037 9 C 0.034024 12 C 0.026209 16 O -0.272677 17 O -0.154074 18 O -0.320063 19 O -0.001699 Electronic spatial extent (au): = 1330.9746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0262 Y= -3.3742 Z= -0.2499 Tot= 3.5357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7255 YY= -55.7668 ZZ= -55.0888 XY= 1.0197 XZ= 3.5253 YZ= -1.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8651 YY= 0.0936 ZZ= 0.7716 XY= 1.0197 XZ= 3.5253 YZ= -1.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7578 YYY= -0.9124 ZZZ= -1.6475 XYY= 11.0679 XXY= 0.6755 XXZ= 6.5456 XZZ= 3.3975 YZZ= 1.4193 YYZ= -1.6296 XYZ= 1.6981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.3413 YYYY= -461.5322 ZZZZ= -211.8696 XXXY= -1.4338 XXXZ= 1.0722 YYYX= 10.4980 YYYZ= 4.8101 ZZZX= -6.1542 ZZZY= 2.9112 XXYY= -233.7593 XXZZ= -209.6658 YYZZ= -108.6260 XXYZ= 2.6401 YYXZ= -0.9137 ZZXY= 2.1922 N-N= 5.120869348876D+02 E-N=-2.190846635815D+03 KE= 4.950163664748D+02 Exact polarizability: 91.551 5.168 84.153 1.553 -0.328 70.701 Approx polarizability: 87.708 7.907 92.997 -0.177 2.331 81.825 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00045 -1.99680 -0.71251 -0.66606 2 C(13) 0.00379 4.26005 1.52009 1.42100 3 H(1) -0.00005 -0.24050 -0.08582 -0.08022 4 H(1) -0.00030 -1.35238 -0.48256 -0.45111 5 C(13) -0.01008 -11.33518 -4.04467 -3.78101 6 H(1) -0.00036 -1.59567 -0.56937 -0.53226 7 C(13) 0.01154 12.97722 4.63060 4.32874 8 H(1) -0.00031 -1.37780 -0.49163 -0.45958 9 C(13) -0.00038 -0.42846 -0.15288 -0.14292 10 H(1) 0.00000 -0.01294 -0.00462 -0.00431 11 H(1) 0.00000 -0.00913 -0.00326 -0.00305 12 C(13) 0.00025 0.27844 0.09936 0.09288 13 H(1) 0.00000 -0.00051 -0.00018 -0.00017 14 H(1) -0.00001 -0.03362 -0.01200 -0.01121 15 H(1) 0.00006 0.25756 0.09190 0.08591 16 O(17) 0.04275 -25.91566 -9.24735 -8.64453 17 O(17) 0.04159 -25.20941 -8.99534 -8.40895 18 O(17) 0.00037 -0.22530 -0.08039 -0.07515 19 O(17) 0.00175 -1.05850 -0.37770 -0.35308 20 H(1) -0.00039 -1.75805 -0.62732 -0.58642 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000180 -0.000377 0.000557 2 Atom -0.011869 -0.009544 0.021413 3 Atom -0.004970 -0.003152 0.008122 4 Atom -0.005214 0.004403 0.000812 5 Atom 0.006804 -0.002718 -0.004086 6 Atom 0.003535 0.005318 -0.008853 7 Atom 0.023537 -0.009349 -0.014188 8 Atom 0.010559 -0.005535 -0.005024 9 Atom 0.004007 -0.001753 -0.002254 10 Atom 0.002010 -0.001042 -0.000968 11 Atom 0.002443 -0.000684 -0.001759 12 Atom 0.002427 -0.001163 -0.001265 13 Atom 0.001884 -0.000984 -0.000901 14 Atom 0.001773 -0.000876 -0.000897 15 Atom 0.001204 -0.000560 -0.000645 16 Atom 0.135654 0.071546 -0.207199 17 Atom 0.108200 0.162671 -0.270871 18 Atom 0.004987 0.000382 -0.005369 19 Atom 0.011564 -0.002525 -0.009039 20 Atom 0.005192 0.000981 -0.006172 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003488 -0.002962 -0.003308 2 Atom 0.004755 0.000171 -0.009018 3 Atom 0.003420 -0.006161 -0.005267 4 Atom 0.000178 -0.000325 -0.008064 5 Atom 0.009361 -0.007704 -0.005375 6 Atom 0.012581 0.000666 -0.000785 7 Atom -0.008429 -0.003048 -0.000005 8 Atom -0.002575 0.003396 -0.000786 9 Atom 0.001957 -0.000830 -0.000249 10 Atom 0.001339 -0.001438 -0.000589 11 Atom 0.002063 0.000096 0.000087 12 Atom -0.000125 -0.000178 0.000024 13 Atom -0.000097 0.000459 -0.000034 14 Atom -0.000313 -0.000486 0.000103 15 Atom 0.000277 -0.000138 -0.000022 16 Atom -0.950484 0.778810 -0.821739 17 Atom -1.608596 1.342343 -1.395432 18 Atom -0.007419 -0.004596 -0.000464 19 Atom -0.021398 -0.020460 0.013408 20 Atom -0.017883 -0.013188 0.013498 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.042 -0.729 -0.681 -0.5953 0.7814 0.1872 1 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.5738 0.2503 0.7798 Bcc 0.0065 3.474 1.240 1.159 -0.5625 -0.5716 0.5974 Baa -0.0166 -2.224 -0.794 -0.742 0.7038 -0.6904 -0.1671 2 C(13) Bbb -0.0073 -0.981 -0.350 -0.327 0.7097 0.6734 0.2072 Bcc 0.0239 3.205 1.144 1.069 -0.0306 -0.2644 0.9639 Baa -0.0080 -4.250 -1.517 -1.418 0.8905 -0.4044 0.2086 3 H(1) Bbb -0.0050 -2.650 -0.946 -0.884 0.2727 0.8412 0.4669 Bcc 0.0129 6.900 2.462 2.302 -0.3643 -0.3589 0.8594 Baa -0.0057 -3.040 -1.085 -1.014 0.2864 0.5947 0.7512 4 H(1) Bbb -0.0052 -2.763 -0.986 -0.922 0.9579 -0.1951 -0.2107 Bcc 0.0109 5.803 2.071 1.936 0.0212 0.7799 -0.6256 Baa -0.0089 -1.193 -0.426 -0.398 -0.1753 0.7840 0.5955 5 C(13) Bbb -0.0079 -1.056 -0.377 -0.352 0.6102 -0.3882 0.6906 Bcc 0.0168 2.250 0.803 0.750 0.7726 0.4844 -0.4103 Baa -0.0096 -5.120 -1.827 -1.708 -0.4273 0.4031 0.8093 6 H(1) Bbb -0.0074 -3.972 -1.417 -1.325 0.5941 -0.5496 0.5874 Bcc 0.0170 9.091 3.244 3.033 0.6815 0.7318 -0.0047 Baa -0.0146 -1.955 -0.698 -0.652 0.1214 0.1969 0.9729 7 C(13) Bbb -0.0112 -1.506 -0.537 -0.502 0.2118 0.9524 -0.2191 Bcc 0.0258 3.461 1.235 1.154 0.9698 -0.2326 -0.0739 Baa -0.0061 -3.259 -1.163 -1.087 0.0154 0.8317 0.5550 8 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 -0.2549 -0.5335 0.8065 Bcc 0.0117 6.234 2.225 2.080 0.9668 -0.1539 0.2038 Baa -0.0024 -0.317 -0.113 -0.106 0.2518 -0.4584 0.8524 9 C(13) Bbb -0.0024 -0.316 -0.113 -0.105 -0.1921 0.8395 0.5082 Bcc 0.0047 0.633 0.226 0.211 0.9485 0.2917 -0.1233 Baa -0.0016 -0.851 -0.304 -0.284 0.0254 0.6990 0.7146 10 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 -0.4866 0.6331 -0.6020 Bcc 0.0031 1.657 0.591 0.553 0.8733 0.3324 -0.3562 Baa -0.0018 -0.950 -0.339 -0.317 0.1789 -0.4079 0.8953 11 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4081 0.7972 0.4448 Bcc 0.0035 1.852 0.661 0.618 0.8952 0.4450 0.0238 Baa -0.0013 -0.171 -0.061 -0.057 0.0420 -0.1588 0.9864 12 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.0422 0.9867 0.1570 Bcc 0.0024 0.327 0.117 0.109 0.9982 -0.0351 -0.0482 Baa -0.0010 -0.534 -0.190 -0.178 -0.0651 0.8122 0.5798 13 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.1487 -0.5824 0.7992 Bcc 0.0020 1.047 0.373 0.349 0.9867 -0.0342 0.1587 Baa -0.0010 -0.537 -0.192 -0.179 0.1041 -0.4513 0.8863 14 H(1) Bbb -0.0009 -0.475 -0.170 -0.159 0.1821 0.8847 0.4292 Bcc 0.0019 1.012 0.361 0.338 0.9778 -0.1167 -0.1743 Baa -0.0007 -0.349 -0.125 -0.117 0.0707 0.0216 0.9973 15 H(1) Bbb -0.0006 -0.321 -0.115 -0.107 -0.1523 0.9883 -0.0106 Bcc 0.0013 0.671 0.239 0.224 0.9858 0.1511 -0.0731 Baa -0.9038 65.398 23.336 21.814 0.1340 0.7116 0.6897 16 O(17) Bbb -0.8153 58.995 21.051 19.679 0.7786 0.3550 -0.5175 Bcc 1.7191 -124.393 -44.387 -41.493 0.6131 -0.6063 0.5065 Baa -1.4824 107.264 38.275 35.780 0.4785 0.7911 0.3810 17 O(17) Bbb -1.4370 103.978 37.102 34.683 -0.6434 0.0206 0.7653 Bcc 2.9193 -211.242 -75.376 -70.463 -0.5976 0.6113 -0.5188 Baa -0.0087 0.627 0.224 0.209 0.4927 0.4425 0.7493 18 O(17) Bbb -0.0025 0.183 0.065 0.061 0.3174 0.7103 -0.6282 Bcc 0.0112 -0.810 -0.289 -0.270 0.8102 -0.5473 -0.2096 Baa -0.0217 1.567 0.559 0.523 0.5069 -0.0366 0.8612 19 O(17) Bbb -0.0177 1.283 0.458 0.428 0.4610 0.8558 -0.2349 Bcc 0.0394 -2.850 -1.017 -0.951 0.7284 -0.5161 -0.4507 Baa -0.0166 -8.862 -3.162 -2.956 -0.1083 -0.6721 0.7325 20 H(1) Bbb -0.0141 -7.524 -2.685 -2.510 0.7464 0.4317 0.5065 Bcc 0.0307 16.385 5.847 5.466 0.6566 -0.6015 -0.4549 --------------------------------------------------------------------------------- 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 --- -0.0005 0.0007 0.0010 5.3665 6.8373 8.9729 Low frequencies --- 41.8336 87.3016 92.3336 Diagonal vibrational polarizability: 10.3817127 17.7572208 15.2890636 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 -- 41.8072 87.2883 92.3317 Red. masses -- 4.4395 2.1215 4.6562 Frc consts -- 0.0046 0.0095 0.0234 IR Inten -- 0.2666 0.3909 1.6091 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.35 0.30 -0.04 -0.01 0.00 0.02 0.16 0.04 2 6 0.06 0.16 0.14 -0.03 -0.01 0.02 -0.01 0.20 0.03 3 1 0.21 0.24 -0.03 -0.05 0.00 0.02 -0.10 0.25 0.00 4 1 -0.03 0.05 0.19 -0.03 -0.01 0.06 0.04 0.28 0.08 5 6 0.02 -0.02 0.09 0.02 -0.02 0.00 -0.03 0.09 0.00 6 1 -0.02 -0.11 0.22 0.05 -0.03 0.00 0.00 0.03 0.06 7 6 0.03 0.00 0.02 0.03 -0.02 -0.05 -0.07 0.03 -0.06 8 1 0.12 0.05 0.05 0.07 -0.01 -0.05 -0.08 0.01 -0.08 9 6 0.00 0.00 -0.15 0.02 -0.02 -0.13 -0.02 -0.05 -0.07 10 1 -0.06 -0.15 -0.21 0.09 -0.29 -0.24 0.05 -0.17 -0.11 11 1 0.02 0.11 -0.28 -0.06 0.16 -0.36 0.01 0.03 -0.17 12 6 0.03 0.06 -0.09 0.01 0.07 0.20 -0.11 -0.12 0.09 13 1 0.10 0.24 -0.03 -0.02 0.44 0.33 -0.15 0.06 0.16 14 1 0.00 -0.05 0.05 0.04 -0.16 0.50 -0.20 -0.25 0.25 15 1 0.01 0.05 -0.25 0.02 0.02 0.02 -0.04 -0.25 -0.01 16 8 0.01 -0.14 -0.02 0.06 -0.03 0.05 -0.06 0.08 -0.07 17 8 -0.08 0.05 -0.27 -0.02 0.02 0.04 0.19 -0.13 0.06 18 8 -0.05 -0.06 0.08 0.00 -0.02 -0.05 -0.15 0.04 -0.08 19 8 0.00 -0.04 0.21 -0.07 0.01 -0.08 0.22 -0.10 0.06 20 1 -0.01 -0.12 0.05 -0.06 0.06 -0.07 0.16 -0.29 0.26 4 5 6 A A A Frequencies -- 169.7025 199.4641 208.6941 Red. masses -- 4.4579 1.5876 1.2095 Frc consts -- 0.0756 0.0372 0.0310 IR Inten -- 4.0726 2.7418 0.7660 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.03 -0.12 -0.14 0.37 0.17 -0.13 0.34 0.13 2 6 -0.21 -0.10 -0.02 0.01 -0.03 -0.03 -0.02 0.04 -0.01 3 1 -0.15 -0.17 0.04 0.48 -0.06 -0.16 0.26 0.06 -0.13 4 1 -0.29 -0.21 0.02 -0.27 -0.39 -0.10 -0.20 -0.20 0.02 5 6 -0.02 0.03 -0.04 -0.01 0.02 0.00 0.01 0.00 -0.03 6 1 -0.06 0.09 -0.10 -0.07 0.04 -0.01 0.03 -0.01 -0.02 7 6 0.02 0.11 -0.06 0.01 0.05 0.03 0.00 -0.01 -0.05 8 1 0.00 0.09 -0.07 0.00 0.07 0.04 0.00 0.00 -0.04 9 6 0.08 0.01 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.02 10 1 0.17 0.05 0.02 0.01 -0.02 -0.02 0.04 0.00 -0.02 11 1 0.14 -0.01 0.05 0.08 0.03 -0.03 -0.05 -0.01 -0.02 12 6 -0.06 -0.19 0.07 -0.03 -0.08 -0.02 0.01 0.03 0.04 13 1 -0.22 -0.26 0.05 0.06 0.10 0.04 -0.25 -0.32 -0.07 14 1 -0.14 -0.16 0.02 -0.22 -0.20 0.13 0.29 0.25 -0.23 15 1 0.06 -0.33 0.19 0.02 -0.21 -0.25 -0.01 0.18 0.51 16 8 0.14 -0.12 0.11 -0.01 -0.02 -0.02 0.03 0.00 0.00 17 8 -0.11 0.14 -0.11 0.07 -0.08 0.01 0.02 0.00 0.03 18 8 -0.01 0.10 -0.05 0.02 0.05 0.04 -0.02 -0.04 -0.02 19 8 0.17 0.05 0.08 -0.07 0.08 -0.01 -0.03 -0.02 0.03 20 1 0.13 -0.14 -0.07 -0.06 0.16 0.01 -0.03 0.00 0.03 7 8 9 A A A Frequencies -- 216.6240 275.8562 286.1329 Red. masses -- 2.3553 4.9646 2.5315 Frc consts -- 0.0651 0.2226 0.1221 IR Inten -- 5.9001 5.1743 1.6961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.35 0.21 0.26 -0.31 -0.03 0.27 -0.16 0.09 2 6 0.05 -0.04 0.00 0.19 -0.20 -0.03 0.16 -0.06 0.02 3 1 0.50 -0.06 -0.15 0.28 -0.33 0.11 0.18 -0.07 0.03 4 1 -0.22 -0.38 -0.07 0.19 -0.17 -0.29 0.21 0.02 -0.15 5 6 0.00 -0.01 0.02 0.04 0.03 0.08 -0.03 -0.03 0.07 6 1 0.04 0.00 -0.01 -0.04 0.08 0.03 -0.08 -0.03 0.10 7 6 -0.03 -0.06 0.02 -0.02 0.01 0.02 0.02 0.05 0.04 8 1 -0.04 -0.10 0.00 0.02 -0.12 -0.06 0.14 0.05 0.04 9 6 -0.05 -0.02 0.03 -0.01 0.00 0.04 0.01 0.02 -0.15 10 1 -0.09 -0.01 0.04 -0.01 0.04 0.06 0.00 -0.22 -0.25 11 1 -0.07 -0.03 0.04 -0.05 -0.02 0.07 0.08 0.17 -0.34 12 6 0.00 0.05 -0.02 0.05 0.09 0.02 -0.08 -0.06 -0.01 13 1 0.17 0.21 0.03 0.07 0.03 0.00 -0.36 -0.26 -0.08 14 1 -0.07 -0.05 0.11 0.14 0.12 -0.03 0.05 0.06 -0.17 15 1 -0.04 0.05 -0.25 -0.01 0.18 0.07 0.00 -0.07 0.34 16 8 -0.03 0.09 0.04 0.08 -0.06 0.05 -0.10 -0.01 0.01 17 8 -0.10 0.13 0.04 0.10 0.00 -0.08 -0.12 -0.03 0.06 18 8 -0.02 -0.01 -0.03 -0.36 0.14 -0.11 0.05 0.08 0.02 19 8 0.15 -0.11 -0.07 -0.05 0.02 0.04 0.08 0.05 -0.03 20 1 0.11 -0.23 -0.04 -0.09 -0.12 0.23 0.07 0.03 -0.01 10 11 12 A A A Frequencies -- 310.3370 337.5336 408.1436 Red. masses -- 4.5686 3.5990 3.3129 Frc consts -- 0.2592 0.2416 0.3252 IR Inten -- 3.1061 5.1729 8.6216 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.16 -0.10 -0.29 0.01 -0.06 0.10 0.06 -0.04 2 6 -0.08 -0.11 0.06 -0.16 -0.07 0.08 0.00 0.11 -0.14 3 1 -0.11 -0.21 0.22 -0.12 -0.15 0.17 0.00 0.16 -0.20 4 1 -0.09 -0.13 0.03 -0.25 -0.20 0.15 0.06 0.20 -0.21 5 6 0.00 0.08 0.09 -0.02 0.02 0.06 -0.08 0.10 -0.09 6 1 0.05 0.13 0.01 -0.06 0.03 0.06 -0.19 0.14 -0.10 7 6 -0.06 0.01 0.14 0.04 0.00 0.05 -0.07 0.09 0.11 8 1 -0.03 0.09 0.19 0.04 -0.04 0.03 -0.20 0.19 0.17 9 6 -0.10 -0.02 -0.09 0.15 -0.11 -0.03 0.05 -0.09 0.00 10 1 -0.19 -0.26 -0.19 0.13 -0.24 -0.08 0.01 -0.24 -0.06 11 1 -0.03 0.14 -0.29 0.20 -0.01 -0.15 0.13 0.03 -0.14 12 6 -0.12 0.00 -0.03 0.25 -0.02 0.01 0.14 -0.01 -0.01 13 1 -0.27 -0.13 -0.07 0.27 -0.06 0.00 0.22 -0.03 -0.02 14 1 0.00 0.08 -0.13 0.42 0.02 -0.03 0.25 0.03 -0.05 15 1 -0.11 0.04 0.19 0.16 0.13 0.07 0.04 0.14 -0.01 16 8 0.04 0.08 0.05 -0.20 0.10 -0.09 0.08 -0.11 0.05 17 8 0.25 0.10 -0.16 -0.02 -0.02 -0.05 -0.06 -0.04 0.06 18 8 0.04 -0.02 0.16 -0.05 0.06 0.00 -0.07 0.05 0.14 19 8 -0.01 -0.10 -0.15 0.02 0.03 -0.02 0.01 -0.08 -0.09 20 1 0.00 -0.09 -0.24 0.01 0.05 0.20 -0.01 -0.27 -0.41 13 14 15 A A A Frequencies -- 505.5648 525.4160 562.9102 Red. masses -- 1.6725 1.9141 3.7259 Frc consts -- 0.2519 0.3113 0.6956 IR Inten -- 83.4462 29.0169 11.2518 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.02 0.05 -0.03 -0.03 -0.02 -0.28 0.17 -0.20 2 6 0.01 -0.01 0.01 0.01 -0.02 0.04 -0.02 -0.01 0.04 3 1 0.04 -0.01 -0.01 0.01 -0.07 0.10 -0.22 0.05 0.03 4 1 0.01 0.00 -0.05 -0.02 -0.06 0.04 -0.08 -0.13 0.49 5 6 -0.04 -0.01 0.02 0.03 0.02 0.03 0.21 -0.10 -0.07 6 1 0.02 -0.01 0.00 -0.01 0.01 0.05 0.14 -0.10 -0.05 7 6 -0.05 -0.04 -0.03 0.06 0.07 -0.04 0.06 -0.07 0.15 8 1 -0.09 -0.11 -0.07 0.17 0.13 -0.01 0.03 -0.09 0.14 9 6 -0.05 -0.09 0.00 0.10 0.15 -0.02 -0.06 -0.03 0.02 10 1 -0.05 -0.12 -0.01 0.17 0.32 0.05 -0.21 -0.21 -0.06 11 1 -0.05 -0.06 -0.04 0.07 0.03 0.13 -0.05 0.08 -0.12 12 6 0.02 0.00 -0.01 0.00 0.00 0.01 -0.08 0.02 -0.01 13 1 0.09 0.01 0.00 -0.12 0.00 0.02 -0.09 -0.02 -0.03 14 1 0.11 0.00 0.00 -0.14 -0.02 0.03 -0.09 0.05 -0.04 15 1 -0.06 0.11 -0.03 0.13 -0.18 0.05 -0.08 0.02 0.02 16 8 -0.03 0.03 0.03 -0.04 0.03 -0.04 0.13 0.02 -0.21 17 8 0.05 0.00 0.00 -0.01 -0.03 0.02 -0.08 -0.03 0.07 18 8 0.04 0.01 -0.06 -0.06 -0.05 0.01 -0.10 0.11 0.06 19 8 0.02 0.11 0.10 -0.05 -0.10 -0.01 0.03 0.06 0.00 20 1 0.01 -0.21 -0.90 -0.06 -0.35 -0.70 0.00 -0.15 -0.32 16 17 18 A A A Frequencies -- 702.7959 777.8459 815.9921 Red. masses -- 2.7041 1.3601 3.5968 Frc consts -- 0.7869 0.4848 1.4110 IR Inten -- 3.9942 1.7067 6.1774 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.11 -0.28 -0.03 0.00 -0.07 0.26 -0.16 0.58 2 6 0.04 0.01 0.09 0.00 0.02 -0.01 0.00 -0.11 0.20 3 1 0.16 -0.36 0.54 0.01 -0.04 0.06 0.09 0.04 -0.02 4 1 -0.12 -0.18 -0.16 -0.03 -0.02 -0.05 0.12 0.05 0.08 5 6 0.09 0.25 0.06 0.01 0.04 0.01 -0.17 -0.13 -0.02 6 1 0.01 0.10 0.28 -0.01 0.03 0.04 -0.11 -0.11 -0.06 7 6 -0.06 0.07 -0.08 0.01 0.00 0.03 -0.15 0.13 -0.10 8 1 -0.19 0.09 -0.07 -0.12 -0.13 -0.04 -0.20 0.23 -0.05 9 6 -0.06 -0.09 0.00 0.02 0.06 0.10 -0.01 0.02 0.02 10 1 -0.02 0.03 0.05 0.05 -0.48 -0.12 0.21 -0.11 -0.03 11 1 -0.05 -0.15 0.07 -0.04 0.42 -0.36 0.01 0.12 -0.10 12 6 -0.03 0.00 0.00 0.00 0.02 0.02 0.05 -0.03 0.02 13 1 0.05 0.07 0.02 0.22 -0.28 -0.09 0.27 -0.13 -0.02 14 1 0.12 -0.02 0.03 -0.34 0.19 -0.22 0.02 0.05 -0.09 15 1 -0.14 0.16 -0.04 0.06 -0.11 -0.14 -0.04 0.06 -0.11 16 8 0.05 -0.05 -0.09 -0.01 -0.01 0.01 0.16 0.06 -0.17 17 8 -0.09 -0.06 0.03 -0.01 -0.01 0.00 0.01 0.04 0.03 18 8 0.07 -0.04 -0.02 0.02 -0.03 -0.08 0.01 0.01 0.03 19 8 0.00 -0.02 0.00 -0.02 -0.03 0.02 -0.01 -0.02 -0.01 20 1 0.01 0.03 0.03 -0.01 0.00 -0.02 -0.01 0.01 0.08 19 20 21 A A A Frequencies -- 903.4089 954.7121 962.3359 Red. masses -- 2.6154 2.3141 1.8430 Frc consts -- 1.2576 1.2428 1.0056 IR Inten -- 7.4361 17.5879 14.2144 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.12 -0.03 0.05 0.03 0.19 0.05 -0.09 -0.04 2 6 0.08 -0.06 0.04 -0.02 -0.04 0.00 -0.06 0.05 -0.04 3 1 -0.11 0.09 -0.08 -0.05 0.13 -0.20 0.10 -0.07 0.06 4 1 0.09 -0.09 0.47 0.07 0.08 0.09 -0.09 0.04 -0.36 5 6 0.17 -0.03 -0.13 -0.03 0.02 0.02 -0.04 -0.03 0.06 6 1 0.25 0.00 -0.20 -0.25 0.21 -0.14 0.02 -0.14 0.18 7 6 -0.07 0.11 -0.13 0.15 0.11 0.08 0.11 -0.05 -0.09 8 1 -0.10 0.32 -0.01 0.25 0.02 0.02 0.38 0.10 -0.01 9 6 -0.01 -0.03 0.02 0.04 -0.09 0.04 0.01 -0.06 -0.01 10 1 0.29 -0.09 0.00 0.08 -0.11 0.03 0.37 -0.04 0.01 11 1 -0.04 0.02 -0.05 0.29 -0.07 0.03 -0.27 -0.09 0.02 12 6 -0.05 -0.01 0.03 -0.15 0.00 -0.02 -0.07 0.02 0.05 13 1 0.31 -0.11 -0.02 0.09 0.15 0.03 0.30 -0.19 -0.03 14 1 0.00 0.12 -0.13 0.22 0.01 -0.01 -0.17 0.19 -0.18 15 1 -0.23 0.22 -0.18 -0.45 0.43 -0.08 -0.20 0.14 -0.22 16 8 -0.12 -0.02 0.12 0.00 0.01 -0.02 0.01 0.01 -0.02 17 8 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 18 8 -0.02 0.01 0.07 0.04 0.03 -0.11 -0.05 -0.01 0.10 19 8 0.01 0.00 -0.02 -0.05 -0.10 0.03 0.03 0.05 -0.03 20 1 0.00 -0.02 -0.01 -0.02 0.01 -0.03 0.01 -0.03 -0.02 22 23 24 A A A Frequencies -- 1019.3331 1045.8620 1066.1741 Red. masses -- 2.0491 1.9524 3.5640 Frc consts -- 1.2544 1.2583 2.3869 IR Inten -- 2.9744 0.5759 10.4263 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.05 0.49 0.06 -0.11 0.01 0.19 -0.20 0.25 2 6 -0.04 -0.08 0.10 -0.03 0.03 0.02 -0.08 0.02 0.06 3 1 0.05 0.11 -0.19 0.13 -0.10 0.13 0.23 -0.08 0.07 4 1 0.14 0.16 0.05 -0.07 0.01 -0.24 -0.04 0.11 -0.39 5 6 0.01 0.15 -0.08 0.01 -0.05 -0.04 0.06 -0.01 -0.09 6 1 -0.16 0.39 -0.34 0.21 -0.19 0.09 0.32 -0.14 -0.01 7 6 0.09 -0.05 0.00 -0.06 -0.02 0.02 0.00 -0.10 -0.08 8 1 -0.08 -0.04 0.01 -0.35 -0.06 0.01 -0.27 -0.11 -0.08 9 6 0.03 -0.07 0.00 0.16 0.01 0.06 0.09 -0.09 0.01 10 1 -0.05 -0.03 0.01 0.11 -0.12 0.01 0.04 -0.09 0.01 11 1 -0.20 -0.09 0.03 0.59 0.09 -0.04 -0.05 -0.10 0.01 12 6 -0.01 0.07 -0.01 -0.11 0.05 -0.06 -0.03 0.10 -0.04 13 1 -0.19 -0.03 -0.04 -0.22 0.25 0.01 -0.29 0.06 -0.05 14 1 -0.27 0.06 -0.01 0.10 -0.03 0.06 -0.26 0.05 0.01 15 1 0.16 -0.19 0.02 -0.17 0.18 0.07 0.15 -0.16 0.05 16 8 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 17 8 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 8 -0.04 -0.09 0.03 -0.05 -0.10 0.02 0.08 0.27 0.04 19 8 0.04 0.08 -0.03 0.04 0.08 -0.03 -0.08 -0.17 0.06 20 1 0.02 -0.01 -0.01 0.01 -0.02 0.02 -0.03 0.03 -0.05 25 26 27 A A A Frequencies -- 1106.9366 1148.4833 1170.2398 Red. masses -- 1.9510 2.3029 2.5696 Frc consts -- 1.4085 1.7897 2.0733 IR Inten -- 17.4400 4.9560 1.5908 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.22 -0.27 -0.04 -0.05 -0.22 0.04 0.08 0.24 2 6 0.11 -0.03 -0.05 0.04 0.06 0.02 -0.09 -0.08 -0.13 3 1 -0.27 0.07 -0.03 0.05 -0.12 0.25 -0.10 0.24 -0.57 4 1 0.03 -0.16 0.47 -0.09 -0.11 -0.04 0.13 0.21 -0.07 5 6 -0.11 0.02 0.07 -0.04 -0.12 -0.06 0.14 -0.01 0.23 6 1 -0.26 0.09 0.03 -0.13 -0.22 0.10 0.25 -0.10 0.34 7 6 -0.08 -0.04 -0.02 0.10 0.19 0.02 -0.05 0.12 -0.08 8 1 -0.07 -0.18 -0.10 -0.01 0.41 0.14 -0.08 0.08 -0.09 9 6 0.13 -0.09 -0.03 -0.03 -0.15 0.06 -0.02 -0.06 0.06 10 1 0.32 0.03 0.02 -0.27 -0.15 0.05 -0.11 -0.12 0.03 11 1 0.05 -0.16 0.06 -0.20 -0.13 0.01 0.02 0.02 -0.04 12 6 -0.05 0.11 0.00 0.03 0.09 -0.03 0.03 0.04 -0.03 13 1 -0.15 -0.02 -0.05 -0.32 0.00 -0.05 -0.20 0.04 -0.02 14 1 -0.31 0.14 -0.06 -0.29 0.00 0.07 -0.10 -0.04 0.07 15 1 0.08 -0.10 -0.04 0.25 -0.23 0.09 0.15 -0.12 0.08 16 8 0.03 0.00 -0.02 -0.03 -0.01 0.02 0.01 0.02 -0.03 17 8 0.00 0.01 0.01 0.03 0.04 0.01 -0.02 -0.02 0.00 18 8 0.02 0.02 0.02 -0.01 -0.04 -0.04 0.00 -0.03 0.01 19 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 20 1 0.00 0.02 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1189.0450 1249.5091 1297.1027 Red. masses -- 2.2995 3.6271 1.3744 Frc consts -- 1.9155 3.3365 1.3624 IR Inten -- 7.9921 4.4580 1.8397 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.08 0.10 -0.03 0.01 -0.12 0.04 -0.02 0.06 2 6 -0.05 0.01 0.00 0.03 0.04 0.01 -0.01 0.00 0.00 3 1 0.11 -0.02 -0.03 -0.03 -0.06 0.17 0.03 -0.03 0.03 4 1 -0.01 0.07 -0.16 -0.07 -0.09 0.00 -0.01 0.00 0.03 5 6 0.07 -0.02 0.00 -0.09 -0.03 0.05 0.01 0.03 -0.02 6 1 0.25 -0.06 -0.01 0.56 0.22 -0.50 0.09 0.03 -0.05 7 6 -0.12 0.03 0.19 0.00 0.02 -0.01 -0.10 -0.05 0.03 8 1 -0.07 0.21 0.29 0.30 0.10 0.02 0.66 0.30 0.20 9 6 0.03 -0.04 -0.15 -0.02 -0.02 0.04 -0.03 -0.01 0.07 10 1 0.22 0.35 0.01 0.02 -0.10 0.01 0.50 -0.15 0.02 11 1 0.07 -0.29 0.18 0.08 0.03 -0.02 -0.04 0.08 -0.05 12 6 0.00 0.05 0.10 0.01 0.02 -0.02 0.01 0.02 -0.07 13 1 0.22 -0.27 -0.03 -0.09 0.03 -0.01 -0.15 0.12 -0.02 14 1 -0.29 0.23 -0.16 -0.03 -0.04 0.04 0.04 -0.13 0.12 15 1 0.03 -0.08 -0.20 0.06 -0.04 0.05 0.10 -0.05 0.16 16 8 0.01 0.01 0.00 0.13 0.21 0.11 -0.02 -0.04 -0.02 17 8 -0.01 -0.02 -0.01 -0.12 -0.23 -0.13 0.01 0.03 0.02 18 8 0.02 -0.03 -0.11 0.00 -0.01 0.00 0.01 0.00 -0.03 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.01 0.04 0.01 0.01 0.01 0.02 0.01 0.02 -0.01 31 32 33 A A A Frequencies -- 1326.1809 1334.9113 1384.4883 Red. masses -- 1.1860 1.4598 1.3378 Frc consts -- 1.2290 1.5327 1.5108 IR Inten -- 0.2902 0.6667 1.5987 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.05 0.15 0.12 -0.14 0.01 -0.23 2 6 0.00 0.01 0.01 0.03 -0.07 -0.02 0.02 0.01 0.05 3 1 0.03 -0.02 0.04 -0.15 0.03 -0.07 -0.05 0.15 -0.13 4 1 0.00 0.01 -0.02 0.10 0.02 0.18 -0.03 -0.01 -0.28 5 6 -0.01 0.01 -0.01 -0.10 0.10 -0.05 0.02 -0.03 0.08 6 1 0.12 0.06 -0.14 0.37 -0.38 0.45 -0.14 0.30 -0.32 7 6 -0.03 0.02 -0.05 0.06 -0.08 -0.01 -0.04 -0.08 -0.06 8 1 0.46 -0.18 -0.18 -0.02 0.43 0.27 -0.05 0.55 0.29 9 6 -0.05 -0.03 0.00 0.00 0.01 0.00 0.07 0.02 0.01 10 1 -0.37 0.00 0.00 -0.23 -0.02 -0.01 -0.40 -0.05 -0.02 11 1 0.67 -0.04 0.04 0.18 0.00 0.02 -0.01 0.01 0.02 12 6 0.01 0.04 0.05 -0.01 0.00 0.02 -0.02 -0.01 0.02 13 1 0.06 -0.17 -0.02 0.06 -0.04 0.00 0.05 0.02 0.02 14 1 -0.14 0.09 -0.03 0.00 0.03 -0.02 0.02 0.05 -0.05 15 1 0.07 -0.09 -0.08 -0.02 0.00 -0.03 -0.04 0.02 -0.03 16 8 -0.02 -0.04 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.02 17 8 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 18 8 0.00 0.00 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.01 -0.02 0.00 0.01 0.04 -0.02 0.03 0.09 -0.03 34 35 36 A A A Frequencies -- 1398.3637 1411.0107 1424.6975 Red. masses -- 1.3716 1.4109 1.2677 Frc consts -- 1.5802 1.6550 1.5160 IR Inten -- 3.6107 1.7155 2.9001 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.08 -0.16 0.09 -0.18 -0.01 0.02 0.01 2 6 0.00 0.00 -0.01 0.04 -0.01 0.05 0.00 0.00 0.00 3 1 0.02 -0.07 0.07 -0.15 0.16 -0.12 0.00 -0.02 0.02 4 1 0.03 0.03 0.07 -0.02 -0.04 -0.24 0.01 0.02 0.01 5 6 -0.03 0.02 -0.01 -0.07 0.01 0.04 -0.01 0.00 0.00 6 1 0.36 -0.05 -0.05 0.70 0.10 -0.34 0.14 -0.01 -0.04 7 6 -0.07 0.05 0.03 0.07 0.03 0.03 -0.01 0.03 0.01 8 1 0.35 -0.19 -0.12 -0.26 -0.11 -0.04 0.04 -0.07 -0.05 9 6 0.14 0.00 0.01 -0.05 0.00 -0.01 0.05 -0.01 0.00 10 1 -0.45 0.01 0.00 0.29 0.02 0.01 -0.12 -0.02 0.00 11 1 -0.52 0.01 -0.03 -0.04 0.00 -0.01 -0.19 -0.02 0.00 12 6 0.01 -0.05 0.01 0.02 0.00 -0.01 -0.12 0.06 -0.02 13 1 -0.08 0.18 0.08 -0.06 0.01 -0.01 0.48 -0.19 -0.11 14 1 -0.11 0.08 -0.15 -0.03 -0.04 0.03 0.53 -0.10 0.20 15 1 -0.17 0.21 -0.01 0.00 0.03 0.01 0.26 -0.45 0.11 16 8 -0.01 -0.03 -0.02 -0.03 -0.07 -0.05 0.00 -0.01 -0.01 17 8 0.01 0.01 0.01 0.02 0.04 0.03 0.00 0.01 0.00 18 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.07 0.03 -0.01 -0.02 0.02 -0.02 -0.06 0.02 37 38 39 A A A Frequencies -- 1427.5855 1472.4812 1486.1001 Red. masses -- 1.3540 1.1048 1.0768 Frc consts -- 1.6258 1.4114 1.4011 IR Inten -- 18.9069 46.0461 0.6554 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.01 -0.40 0.07 -0.11 -0.01 0.05 -0.13 -0.06 2 6 0.02 -0.05 0.12 0.00 0.01 0.00 -0.01 0.01 0.00 3 1 0.02 0.33 -0.41 0.01 0.03 -0.04 0.11 0.02 -0.07 4 1 0.08 0.09 -0.41 -0.06 -0.09 0.07 -0.03 -0.04 0.12 5 6 0.00 0.02 -0.08 -0.01 0.00 -0.01 -0.01 0.01 0.01 6 1 -0.17 -0.19 0.28 0.06 -0.02 0.01 0.02 0.02 -0.02 7 6 -0.03 0.02 0.03 0.00 0.02 0.01 0.01 -0.02 0.00 8 1 0.23 -0.19 -0.10 0.02 -0.07 -0.05 -0.01 0.05 0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.07 0.02 10 1 0.03 0.03 0.02 -0.01 0.02 0.01 -0.04 0.60 0.27 11 1 -0.06 0.02 -0.03 -0.04 0.00 -0.01 0.01 0.39 -0.53 12 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.01 0.01 0.00 0.04 0.02 0.00 -0.07 -0.15 -0.05 14 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.04 -0.07 0.10 15 1 0.01 0.00 0.03 0.01 -0.02 0.03 -0.05 0.04 -0.10 16 8 0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.29 0.87 -0.30 -0.01 -0.03 0.01 40 41 42 A A A Frequencies -- 1495.5390 1499.1835 1503.4341 Red. masses -- 1.0439 1.0558 1.0408 Frc consts -- 1.3756 1.3982 1.3860 IR Inten -- 18.0516 3.0717 7.5098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.56 0.15 -0.16 -0.11 -0.34 0.00 0.00 0.00 2 6 0.00 -0.04 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 3 1 -0.07 -0.25 0.33 0.66 -0.13 -0.11 0.02 -0.01 0.00 4 1 0.31 0.40 -0.25 0.28 0.37 0.36 0.01 0.01 0.02 5 6 0.01 -0.03 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 6 1 -0.08 0.02 -0.05 0.08 0.03 -0.06 -0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 8 1 0.00 -0.01 0.00 -0.06 0.04 0.02 -0.04 0.01 0.00 9 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.02 10 1 0.03 0.12 0.05 0.03 -0.09 -0.04 -0.02 0.13 0.04 11 1 0.00 0.08 -0.11 0.01 -0.05 0.08 0.08 0.03 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 13 1 -0.02 -0.05 -0.02 -0.01 0.01 0.00 0.51 0.27 0.06 14 1 -0.01 -0.04 0.05 0.00 0.00 0.00 -0.41 -0.01 -0.05 15 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.06 0.08 0.67 16 8 0.00 0.00 0.00 0.00 -0.01 -0.01 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.16 -0.06 0.00 0.02 -0.01 -0.01 -0.03 0.01 43 44 45 A A A Frequencies -- 1514.0164 3053.3705 3055.5029 Red. masses -- 1.0536 1.0610 1.0379 Frc consts -- 1.4229 5.8283 5.7092 IR Inten -- 6.9898 19.1179 23.6343 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.00 0.03 0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 4 1 -0.02 -0.03 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 0.06 0.05 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.11 -0.21 0.00 -0.02 0.03 9 6 0.03 0.03 -0.01 0.00 0.06 -0.02 0.00 -0.01 0.01 10 1 -0.08 -0.09 -0.06 -0.01 -0.24 0.66 0.00 0.04 -0.11 11 1 -0.06 -0.07 0.10 0.01 -0.50 -0.41 0.00 0.02 0.02 12 6 0.02 0.04 -0.03 -0.01 0.00 0.00 -0.04 0.02 -0.02 13 1 0.05 -0.52 -0.20 0.00 -0.01 0.04 0.00 -0.23 0.66 14 1 -0.24 -0.39 0.51 0.00 -0.02 -0.02 0.01 -0.36 -0.29 15 1 -0.18 0.35 0.11 0.10 0.07 -0.02 0.43 0.30 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3065.8883 3074.2497 3093.6192 Red. masses -- 1.0838 1.0364 1.0973 Frc consts -- 6.0024 5.7711 6.1872 IR Inten -- 9.8051 9.0172 5.2870 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.46 -0.30 0.26 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.01 0.00 -0.01 3 1 0.00 0.01 0.01 0.11 0.39 0.27 0.02 0.09 0.06 4 1 0.01 -0.01 0.00 0.49 -0.37 -0.05 0.05 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.02 6 1 -0.01 -0.01 -0.01 0.02 0.06 0.04 -0.09 -0.37 -0.27 7 6 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.03 -0.46 0.82 0.00 0.02 -0.04 0.00 -0.08 0.14 9 6 0.00 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 -0.07 10 1 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.01 -0.23 0.56 11 1 0.01 -0.25 -0.20 0.00 -0.06 -0.05 -0.01 0.44 0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.04 -0.12 14 1 0.00 0.03 0.03 0.00 0.01 0.01 0.00 -0.14 -0.10 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.10 0.07 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3104.0943 3126.8213 3146.0746 Red. masses -- 1.0893 1.1018 1.1022 Frc consts -- 6.1841 6.3466 6.4274 IR Inten -- 21.6633 31.3448 16.4899 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.02 2 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 -0.02 -0.08 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.03 -0.02 0.00 -0.02 0.02 0.00 0.04 -0.03 0.00 5 6 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.17 0.68 0.50 -0.01 -0.02 -0.02 0.00 0.02 0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.07 0.12 0.00 0.02 -0.04 0.00 -0.01 0.01 9 6 0.00 -0.02 -0.04 0.00 0.00 0.02 0.00 -0.01 -0.01 10 1 -0.01 -0.10 0.23 0.00 0.08 -0.20 0.00 -0.03 0.07 11 1 0.00 0.28 0.22 0.00 -0.09 -0.07 -0.01 0.12 0.09 12 6 0.00 0.00 0.01 -0.05 -0.04 0.07 -0.03 -0.07 -0.05 13 1 0.00 0.03 -0.10 -0.02 0.21 -0.61 0.00 -0.09 0.21 14 1 0.00 -0.09 -0.07 -0.01 -0.12 -0.07 -0.03 0.67 0.52 15 1 0.05 0.04 -0.01 0.58 0.39 -0.10 0.35 0.23 -0.08 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 8 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 1 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 -- 3150.3783 3168.5935 3710.5727 Red. masses -- 1.1023 1.1025 1.0677 Frc consts -- 6.4459 6.5219 8.6615 IR Inten -- 12.5377 5.8768 121.4756 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.38 -0.32 0.21 0.13 -0.13 0.00 0.00 0.00 2 6 -0.09 0.00 0.03 -0.01 -0.09 -0.03 0.00 0.00 0.00 3 1 0.00 0.06 0.05 0.20 0.67 0.49 0.00 0.00 0.00 4 1 0.51 -0.41 -0.04 -0.33 0.24 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 0.09 0.07 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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.06 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.24 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 775.935971548.836881906.41157 X 0.99958 0.00105 0.02893 Y 0.00025 0.99898 -0.04509 Z -0.02895 0.04508 0.99856 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11162 0.05592 0.04543 Rotational constants (GHZ): 2.32589 1.16522 0.94667 Zero-point vibrational energy 437024.2 (Joules/Mol) 104.45129 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.15 125.59 132.84 244.16 286.98 (Kelvin) 300.26 311.67 396.90 411.68 446.51 485.64 587.23 727.39 755.96 809.90 1011.17 1119.15 1174.03 1299.80 1373.62 1384.59 1466.59 1504.76 1533.98 1592.63 1652.41 1683.71 1710.77 1797.76 1866.24 1908.08 1920.64 1991.97 2011.93 2030.13 2049.82 2053.97 2118.57 2138.16 2151.74 2156.99 2163.10 2178.33 4393.11 4396.18 4411.12 4423.15 4451.02 4466.09 4498.79 4526.49 4532.69 4558.89 5338.68 Zero-point correction= 0.166454 (Hartree/Particle) Thermal correction to Energy= 0.177177 Thermal correction to Enthalpy= 0.178122 Thermal correction to Gibbs Free Energy= 0.129444 Sum of electronic and zero-point Energies= -497.696325 Sum of electronic and thermal Energies= -497.685602 Sum of electronic and thermal Enthalpies= -497.684658 Sum of electronic and thermal Free Energies= -497.733335 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.180 37.881 102.451 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.217 Vibrational 109.403 31.919 31.242 Vibration 1 0.594 1.980 5.172 Vibration 2 0.601 1.958 3.720 Vibration 3 0.602 1.955 3.610 Vibration 4 0.625 1.880 2.439 Vibration 5 0.638 1.841 2.138 Vibration 6 0.642 1.827 2.055 Vibration 7 0.645 1.816 1.987 Vibration 8 0.677 1.718 1.559 Vibration 9 0.684 1.699 1.497 Vibration 10 0.699 1.654 1.361 Vibration 11 0.718 1.601 1.224 Vibration 12 0.773 1.453 0.933 Vibration 13 0.861 1.238 0.644 Vibration 14 0.880 1.194 0.598 Vibration 15 0.919 1.112 0.518 Q Log10(Q) Ln(Q) Total Bot 0.288498D-59 -59.539857 -137.095587 Total V=0 0.105531D+18 17.023379 39.197778 Vib (Bot) 0.431489D-73 -73.365030 -168.929225 Vib (Bot) 1 0.494829D+01 0.694455 1.599042 Vib (Bot) 2 0.235657D+01 0.372280 0.857206 Vib (Bot) 3 0.222589D+01 0.347505 0.800159 Vib (Bot) 4 0.118764D+01 0.074685 0.171968 Vib (Bot) 5 0.999860D+00 -0.000061 -0.000140 Vib (Bot) 6 0.952207D+00 -0.021269 -0.048973 Vib (Bot) 7 0.914404D+00 -0.038862 -0.089483 Vib (Bot) 8 0.698478D+00 -0.155847 -0.358851 Vib (Bot) 9 0.669739D+00 -0.174094 -0.400867 Vib (Bot) 10 0.609196D+00 -0.215243 -0.495616 Vib (Bot) 11 0.550978D+00 -0.258865 -0.596060 Vib (Bot) 12 0.434082D+00 -0.362429 -0.834523 Vib (Bot) 13 0.323479D+00 -0.490154 -1.128621 Vib (Bot) 14 0.305683D+00 -0.514728 -1.185206 Vib (Bot) 15 0.275322D+00 -0.560159 -1.289813 Vib (V=0) 0.157836D+04 3.198205 7.364140 Vib (V=0) 1 0.547349D+01 0.738264 1.699916 Vib (V=0) 2 0.290903D+01 0.463748 1.067818 Vib (V=0) 3 0.278136D+01 0.444257 1.022940 Vib (V=0) 4 0.178860D+01 0.252513 0.581433 Vib (V=0) 5 0.161791D+01 0.208954 0.481134 Vib (V=0) 6 0.157550D+01 0.197418 0.454572 Vib (V=0) 7 0.154218D+01 0.188134 0.433195 Vib (V=0) 8 0.135899D+01 0.133218 0.306745 Vib (V=0) 9 0.133579D+01 0.125739 0.289526 Vib (V=0) 10 0.128811D+01 0.109953 0.253177 Vib (V=0) 11 0.124403D+01 0.094830 0.218354 Vib (V=0) 12 0.116214D+01 0.065258 0.150261 Vib (V=0) 13 0.109552D+01 0.039619 0.091225 Vib (V=0) 14 0.108604D+01 0.035846 0.082538 Vib (V=0) 15 0.107079D+01 0.029705 0.068398 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.541839D+06 5.733871 13.202725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002008 0.000000804 -0.000000956 2 6 0.000005177 0.000004502 -0.000001089 3 1 0.000002002 0.000003791 0.000002096 4 1 0.000001868 -0.000002030 0.000000881 5 6 -0.000023160 -0.000007640 0.000009074 6 1 0.000002541 -0.000001615 -0.000002628 7 6 -0.000002312 -0.000021565 -0.000017363 8 1 0.000001517 0.000003649 -0.000001538 9 6 0.000003269 0.000009302 -0.000000400 10 1 0.000000566 -0.000000610 0.000002284 11 1 0.000001725 -0.000003100 0.000000124 12 6 0.000001534 -0.000001273 -0.000001994 13 1 -0.000000833 -0.000000470 -0.000002018 14 1 0.000000336 0.000003511 0.000002227 15 1 -0.000003572 0.000001198 0.000001639 16 8 0.000011916 0.000007769 -0.000000414 17 8 -0.000001520 -0.000003731 -0.000001237 18 8 0.000010358 0.000023935 0.000010844 19 8 -0.000017782 -0.000016510 0.000001486 20 1 0.000008378 0.000000081 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023935 RMS 0.000007540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019281 RMS 0.000003762 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 --- 0.00099 0.00179 0.00241 0.00368 0.00518 Eigenvalues --- 0.01111 0.03362 0.03636 0.03860 0.04210 Eigenvalues --- 0.04312 0.04460 0.04548 0.04593 0.04611 Eigenvalues --- 0.05832 0.06056 0.06492 0.07235 0.07444 Eigenvalues --- 0.10882 0.12338 0.12495 0.13922 0.14122 Eigenvalues --- 0.14896 0.15912 0.16802 0.18273 0.19522 Eigenvalues --- 0.20571 0.21496 0.23075 0.24905 0.28119 Eigenvalues --- 0.28997 0.29369 0.31329 0.32340 0.33033 Eigenvalues --- 0.33364 0.33888 0.34044 0.34267 0.34358 Eigenvalues --- 0.34576 0.34646 0.34850 0.34970 0.35352 Eigenvalues --- 0.42488 0.49609 0.51553 0.55495 Angle between quadratic step and forces= 74.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022839 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R2 2.05388 0.00000 0.00000 0.00001 0.00001 2.05389 R3 2.05666 0.00000 0.00000 0.00001 0.00001 2.05667 R4 2.85700 0.00000 0.00000 -0.00001 -0.00001 2.85700 R5 2.05971 0.00000 0.00000 0.00001 0.00001 2.05972 R6 2.90440 0.00000 0.00000 -0.00005 -0.00005 2.90435 R7 2.77060 0.00001 0.00000 0.00009 0.00009 2.77068 R8 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R9 2.88611 -0.00001 0.00000 -0.00004 -0.00004 2.88607 R10 2.67722 0.00002 0.00000 0.00009 0.00009 2.67732 R11 2.06387 0.00000 0.00000 0.00001 0.00001 2.06388 R12 2.06301 0.00000 0.00000 0.00001 0.00001 2.06302 R13 2.87644 0.00000 0.00000 0.00001 0.00001 2.87645 R14 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R15 2.05646 0.00000 0.00000 0.00001 0.00001 2.05647 R16 2.05854 0.00000 0.00000 0.00001 0.00001 2.05855 R17 2.45265 0.00000 0.00000 -0.00001 -0.00001 2.45263 R18 2.68235 -0.00002 0.00000 -0.00007 -0.00007 2.68228 R19 1.83140 0.00001 0.00000 0.00001 0.00001 1.83141 A1 1.88927 0.00000 0.00000 0.00001 0.00001 1.88928 A2 1.89397 0.00000 0.00000 0.00000 0.00000 1.89397 A3 1.91150 0.00000 0.00000 -0.00002 -0.00002 1.91148 A4 1.91046 0.00000 0.00000 0.00001 0.00001 1.91047 A5 1.93199 0.00000 0.00000 -0.00002 -0.00002 1.93197 A6 1.92589 0.00000 0.00000 0.00001 0.00001 1.92590 A7 1.93505 0.00000 0.00000 0.00004 0.00004 1.93509 A8 2.00531 0.00000 0.00000 0.00003 0.00003 2.00534 A9 1.91895 -0.00001 0.00000 -0.00006 -0.00006 1.91889 A10 1.88261 0.00000 0.00000 0.00006 0.00006 1.88267 A11 1.74793 0.00000 0.00000 -0.00002 -0.00002 1.74791 A12 1.95662 0.00000 0.00000 -0.00004 -0.00004 1.95658 A13 1.90025 0.00000 0.00000 0.00002 0.00002 1.90027 A14 1.93363 0.00001 0.00000 0.00007 0.00007 1.93370 A15 1.97100 0.00000 0.00000 -0.00007 -0.00007 1.97093 A16 1.91503 0.00000 0.00000 0.00004 0.00004 1.91507 A17 1.89181 0.00000 0.00000 -0.00005 -0.00005 1.89175 A18 1.85104 0.00000 0.00000 -0.00002 -0.00002 1.85102 A19 1.89873 0.00000 0.00000 -0.00003 -0.00003 1.89870 A20 1.89443 0.00000 0.00000 0.00003 0.00003 1.89446 A21 1.96354 0.00000 0.00000 -0.00003 -0.00003 1.96351 A22 1.86508 0.00000 0.00000 -0.00002 -0.00002 1.86507 A23 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A24 1.92067 0.00000 0.00000 0.00004 0.00004 1.92070 A25 1.93582 0.00000 0.00000 0.00000 0.00000 1.93583 A26 1.93331 0.00000 0.00000 -0.00003 -0.00003 1.93329 A27 1.93200 0.00000 0.00000 0.00004 0.00004 1.93204 A28 1.88573 0.00000 0.00000 0.00001 0.00001 1.88574 A29 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A30 1.89084 0.00000 0.00000 -0.00002 -0.00002 1.89082 A31 1.99159 0.00000 0.00000 0.00000 0.00000 1.99159 A32 1.92584 -0.00001 0.00000 -0.00001 -0.00001 1.92583 A33 1.78014 0.00000 0.00000 0.00000 0.00000 1.78015 D1 -1.09863 0.00000 0.00000 -0.00025 -0.00025 -1.09888 D2 1.04131 0.00000 0.00000 -0.00013 -0.00013 1.04119 D3 -3.01527 0.00000 0.00000 -0.00022 -0.00022 -3.01549 D4 3.10276 0.00000 0.00000 -0.00025 -0.00025 3.10251 D5 -1.04049 0.00000 0.00000 -0.00012 -0.00012 -1.04061 D6 1.18611 0.00000 0.00000 -0.00022 -0.00022 1.18590 D7 0.98520 0.00000 0.00000 -0.00026 -0.00026 0.98495 D8 3.12514 0.00000 0.00000 -0.00013 -0.00013 3.12502 D9 -0.93144 0.00000 0.00000 -0.00022 -0.00022 -0.93166 D10 2.81805 0.00000 0.00000 -0.00005 -0.00005 2.81800 D11 -1.35765 0.00000 0.00000 0.00007 0.00007 -1.35759 D12 0.71589 0.00000 0.00000 0.00005 0.00005 0.71594 D13 -1.29725 0.00000 0.00000 0.00007 0.00007 -1.29718 D14 0.81023 0.00000 0.00000 0.00018 0.00018 0.81042 D15 2.88377 0.00000 0.00000 0.00017 0.00017 2.88394 D16 0.61064 0.00000 0.00000 0.00006 0.00006 0.61070 D17 2.71813 0.00000 0.00000 0.00017 0.00017 2.71830 D18 -1.49151 0.00000 0.00000 0.00016 0.00016 -1.49136 D19 -1.02275 0.00000 0.00000 -0.00003 -0.00003 -1.02278 D20 -3.06029 0.00000 0.00000 -0.00004 -0.00004 -3.06034 D21 1.23062 0.00000 0.00000 -0.00008 -0.00008 1.23054 D22 1.18037 0.00000 0.00000 0.00015 0.00015 1.18052 D23 -0.84299 0.00000 0.00000 0.00017 0.00017 -0.84282 D24 -2.97274 0.00000 0.00000 0.00012 0.00012 -2.97262 D25 -3.00411 0.00000 0.00000 0.00025 0.00025 -3.00387 D26 1.25571 0.00000 0.00000 0.00026 0.00026 1.25597 D27 -0.87404 0.00000 0.00000 0.00021 0.00021 -0.87382 D28 -0.96433 0.00000 0.00000 0.00020 0.00020 -0.96413 D29 -2.98770 0.00000 0.00000 0.00022 0.00022 -2.98748 D30 1.16574 0.00000 0.00000 0.00016 0.00016 1.16591 D31 1.58414 0.00000 0.00000 0.00035 0.00035 1.58449 D32 -0.52284 0.00000 0.00000 0.00041 0.00041 -0.52243 D33 -2.57815 0.00001 0.00000 0.00039 0.00039 -2.57776 D34 1.07636 0.00000 0.00000 0.00035 0.00035 1.07670 D35 -1.01757 0.00000 0.00000 0.00035 0.00035 -1.01722 D36 -3.11540 0.00000 0.00000 0.00037 0.00037 -3.11503 D37 -3.08802 0.00000 0.00000 0.00029 0.00029 -3.08772 D38 1.10124 0.00000 0.00000 0.00030 0.00030 1.10154 D39 -0.99659 0.00000 0.00000 0.00032 0.00032 -0.99627 D40 -1.03845 0.00000 0.00000 0.00030 0.00030 -1.03816 D41 -3.13238 0.00000 0.00000 0.00030 0.00030 -3.13208 D42 1.05297 0.00000 0.00000 0.00032 0.00032 1.05329 D43 -1.36484 0.00000 0.00000 -0.00030 -0.00030 -1.36514 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-7.500714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5369 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4661 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5273 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4167 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0882 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2979 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4194 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9691 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2471 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5165 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.5207 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.4612 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6946 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3452 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.87 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.8958 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.948 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8658 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.149 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.1062 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8762 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.7889 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.9298 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.723 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.3926 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.0566 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7894 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.5426 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5025 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8612 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9247 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0462 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9145 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7708 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6957 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0443 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9697 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3372 -DE/DX = 0.0 ! ! A31 A(5,16,17) 114.1099 -DE/DX = 0.0 ! ! A32 A(7,18,19) 110.3428 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.9947 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.9467 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.6627 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.7624 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.7751 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.6155 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.9594 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.448 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.0575 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.3677 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 161.4622 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -77.7877 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 41.0174 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -74.3271 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 46.423 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 165.2281 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.9874 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 155.7375 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -85.4574 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -58.5993 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -175.3419 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 70.5094 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 67.6303 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.2999 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.3253 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -172.1229 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 71.9468 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -50.0786 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -55.2522 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -171.1824 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 66.7922 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 90.7645 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -29.9562 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -147.7169 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.6706 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.3025 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.4993 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.9302 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 63.0967 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.1002 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.499 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.4721 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.331 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 8 hours 43 minutes 43.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:01:43 2017.