Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8109553/Gau-48838.inp" -scrdir="/scratch/8109553/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 48843. 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 15-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-14-f096.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=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 6 1.87216 -1.65319 0.32844 1 1.41817 -2.64166 0.45569 1 2.79186 -1.76156 -0.25588 1 2.1219 -1.25595 1.31734 6 0.89656 -0.71838 -0.40056 1 0.64046 -1.1366 -1.38307 6 -0.3806 -0.50352 0.38633 1 0.33058 1.84181 -0.71219 6 -1.69469 -1.10402 -0.01464 1 -2.23816 -1.40699 0.88963 1 -1.51234 -2.01039 -0.60645 6 -2.57505 -0.12525 -0.8288 1 -2.07434 0.18147 -1.75333 1 -3.52545 -0.60442 -1.09197 1 -2.79517 0.7737 -0.24339 8 1.63922 0.49062 -0.60206 8 0.83631 1.3829 -1.42084 1 0.6925 1.86264 1.58994 8 -0.36972 0.2627 1.47357 8 -0.17585 1.7118 1.17046 The following ModRedundant input section has been read: B 19 20 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(1,3) 1.095 estimate D2E/DX2 ! ! R3 R(1,4) 1.0946 estimate D2E/DX2 ! ! R4 R(1,5) 1.5353 estimate D2E/DX2 ! ! R5 R(5,6) 1.0981 estimate D2E/DX2 ! ! R6 R(5,7) 1.5154 estimate D2E/DX2 ! ! R7 R(5,16) 1.4331 estimate D2E/DX2 ! ! R8 R(7,9) 1.4994 estimate D2E/DX2 ! ! R9 R(7,19) 1.3302 estimate D2E/DX2 ! ! R10 R(8,17) 0.9842 estimate D2E/DX2 ! ! R11 R(9,10) 1.0977 estimate D2E/DX2 ! ! R12 R(9,11) 1.0977 estimate D2E/DX2 ! ! R13 R(9,12) 1.5479 estimate D2E/DX2 ! ! R14 R(12,13) 1.0952 estimate D2E/DX2 ! ! R15 R(12,14) 1.0964 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.453 estimate D2E/DX2 ! ! R18 R(18,20) 0.9761 estimate D2E/DX2 ! ! R19 R(19,20) 1.4931 Frozen ! ! A1 A(2,1,3) 108.7141 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.492 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.9572 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0497 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.9137 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.671 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.9469 estimate D2E/DX2 ! ! A8 A(1,5,7) 112.0436 estimate D2E/DX2 ! ! A9 A(1,5,16) 104.5439 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.7868 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.4424 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.9632 estimate D2E/DX2 ! ! A13 A(5,7,9) 122.8867 estimate D2E/DX2 ! ! A14 A(5,7,19) 119.9474 estimate D2E/DX2 ! ! A15 A(9,7,19) 117.1583 estimate D2E/DX2 ! ! A16 A(7,9,10) 108.9151 estimate D2E/DX2 ! ! A17 A(7,9,11) 109.2243 estimate D2E/DX2 ! ! A18 A(7,9,12) 112.6981 estimate D2E/DX2 ! ! A19 A(10,9,11) 107.3667 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.0416 estimate D2E/DX2 ! ! A21 A(11,9,12) 109.4516 estimate D2E/DX2 ! ! A22 A(9,12,13) 111.1665 estimate D2E/DX2 ! ! A23 A(9,12,14) 110.0544 estimate D2E/DX2 ! ! A24 A(9,12,15) 110.6226 estimate D2E/DX2 ! ! A25 A(13,12,14) 108.4249 estimate D2E/DX2 ! ! A26 A(13,12,15) 108.256 estimate D2E/DX2 ! ! A27 A(14,12,15) 108.2292 estimate D2E/DX2 ! ! A28 A(5,16,17) 108.1152 estimate D2E/DX2 ! ! A29 A(8,17,16) 99.4709 estimate D2E/DX2 ! ! A30 A(7,19,20) 113.2152 estimate D2E/DX2 ! ! A31 A(18,20,19) 100.2681 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -59.1628 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 61.9398 estimate D2E/DX2 ! ! D3 D(2,1,5,16) -175.384 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 60.4806 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -178.4168 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -55.7406 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -179.008 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -57.9054 estimate D2E/DX2 ! ! D9 D(4,1,5,16) 64.7709 estimate D2E/DX2 ! ! D10 D(1,5,7,9) -107.6696 estimate D2E/DX2 ! ! D11 D(1,5,7,19) 73.3636 estimate D2E/DX2 ! ! D12 D(6,5,7,9) 14.1001 estimate D2E/DX2 ! ! D13 D(6,5,7,19) -164.8668 estimate D2E/DX2 ! ! D14 D(16,5,7,9) 134.5676 estimate D2E/DX2 ! ! D15 D(16,5,7,19) -44.3992 estimate D2E/DX2 ! ! D16 D(1,5,16,17) 173.7675 estimate D2E/DX2 ! ! D17 D(6,5,16,17) 56.5068 estimate D2E/DX2 ! ! D18 D(7,5,16,17) -64.1571 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 142.4593 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 25.4811 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -96.3988 estimate D2E/DX2 ! ! D22 D(19,7,9,10) -38.5468 estimate D2E/DX2 ! ! D23 D(19,7,9,11) -155.5251 estimate D2E/DX2 ! ! D24 D(19,7,9,12) 82.5951 estimate D2E/DX2 ! ! D25 D(5,7,19,20) 69.8728 estimate D2E/DX2 ! ! D26 D(9,7,19,20) -109.1521 estimate D2E/DX2 ! ! D27 D(7,9,12,13) 60.287 estimate D2E/DX2 ! ! D28 D(7,9,12,14) -179.5707 estimate D2E/DX2 ! ! D29 D(7,9,12,15) -60.0205 estimate D2E/DX2 ! ! D30 D(10,9,12,13) -178.6431 estimate D2E/DX2 ! ! D31 D(10,9,12,14) -58.5009 estimate D2E/DX2 ! ! D32 D(10,9,12,15) 61.0494 estimate D2E/DX2 ! ! D33 D(11,9,12,13) -61.4643 estimate D2E/DX2 ! ! D34 D(11,9,12,14) 58.6779 estimate D2E/DX2 ! ! D35 D(11,9,12,15) 178.2282 estimate D2E/DX2 ! ! D36 D(5,16,17,8) 88.4522 estimate D2E/DX2 ! ! D37 D(7,19,20,18) -114.6601 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872159 -1.653186 0.328443 2 1 0 1.418171 -2.641664 0.455690 3 1 0 2.791862 -1.761561 -0.255875 4 1 0 2.121900 -1.255946 1.317344 5 6 0 0.896556 -0.718376 -0.400561 6 1 0 0.640464 -1.136596 -1.383074 7 6 0 -0.380601 -0.503522 0.386326 8 1 0 0.330576 1.841813 -0.712185 9 6 0 -1.694688 -1.104021 -0.014637 10 1 0 -2.238159 -1.406991 0.889631 11 1 0 -1.512341 -2.010394 -0.606450 12 6 0 -2.575045 -0.125250 -0.828803 13 1 0 -2.074342 0.181467 -1.753330 14 1 0 -3.525447 -0.604421 -1.091970 15 1 0 -2.795173 0.773699 -0.243386 16 8 0 1.639218 0.490622 -0.602057 17 8 0 0.836314 1.382896 -1.420843 18 1 0 0.692497 1.862644 1.589936 19 8 0 -0.369717 0.262697 1.473574 20 8 0 -0.175851 1.711796 1.170459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095165 0.000000 3 H 1.095001 1.779869 0.000000 4 H 1.094575 1.777047 1.783119 0.000000 5 C 1.535291 2.168936 2.168261 2.177532 0.000000 6 H 2.170997 2.500222 2.507922 3.082394 1.098100 7 C 2.529823 2.795003 3.472694 2.774067 1.515415 8 H 3.959091 4.759029 4.387534 4.113872 2.640457 9 C 3.625146 3.503633 4.540890 4.045195 2.648057 10 H 4.155750 3.883487 5.170978 4.383591 3.459079 11 H 3.529371 3.180337 4.325620 4.180656 2.741256 12 C 4.842668 4.891629 5.639987 5.286370 3.547845 13 H 4.824376 5.004746 5.449557 5.394779 3.386139 14 H 5.679052 5.566414 6.476606 6.174286 4.477180 15 H 5.291573 5.468609 6.135361 5.543730 3.984954 16 O 2.348618 3.313443 2.553578 2.639618 1.433117 17 O 3.653871 4.478506 3.881872 4.014211 2.336653 18 H 3.917145 4.701267 4.577031 3.441381 3.265790 19 O 3.163533 3.559206 4.133303 2.922129 2.465428 20 O 4.028206 4.690886 4.786017 3.756159 3.086081 6 7 8 9 10 6 H 0.000000 7 C 2.138722 0.000000 8 H 3.068720 2.685721 0.000000 9 C 2.706772 1.499398 3.642280 0.000000 10 H 3.677604 2.126051 4.440601 1.097658 0.000000 11 H 2.449742 2.130048 4.271653 1.097727 1.768945 12 C 3.416070 2.536772 3.510779 1.547865 2.170108 13 H 3.040485 2.813556 3.102316 2.195375 3.087924 14 H 4.209842 3.476434 4.582271 2.182184 2.495590 15 H 4.092886 2.803210 3.336307 2.188430 2.519802 16 O 2.062846 2.458636 1.884248 3.742042 4.567288 17 O 2.527375 2.881894 0.984161 3.816824 4.751226 18 H 4.223380 2.863382 2.330490 4.132119 4.446311 19 O 3.337503 1.330157 2.785958 2.416245 2.572921 20 O 3.911552 2.358902 1.953899 3.411765 3.749508 11 12 13 14 15 11 H 0.000000 12 C 2.175442 0.000000 13 H 2.536816 1.095230 0.000000 14 H 2.503015 1.096415 1.777842 0.000000 15 H 3.086851 1.095116 1.774899 1.775559 0.000000 16 O 4.023360 4.265059 3.900197 5.302160 4.457870 17 O 4.206404 3.776557 3.166370 4.804430 3.865905 18 H 4.968485 4.525357 4.653943 5.574054 4.087874 19 O 3.286188 3.211684 3.650377 4.158430 3.015280 20 O 4.335702 3.623247 3.807193 4.658674 3.120870 16 17 18 19 20 16 O 0.000000 17 O 1.453003 0.000000 18 H 2.753826 3.052152 0.000000 19 O 2.897588 3.329716 1.923972 0.000000 20 O 2.815591 2.801339 0.976086 1.493101 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 6 0 -1.872159 1.653186 0.328443 2 1 0 -1.418171 2.641664 0.455690 3 1 0 -2.791862 1.761561 -0.255875 4 1 0 -2.121900 1.255946 1.317344 5 6 0 -0.896556 0.718376 -0.400561 6 1 0 -0.640464 1.136596 -1.383074 7 6 0 0.380601 0.503522 0.386326 8 1 0 -0.330576 -1.841813 -0.712185 9 6 0 1.694688 1.104021 -0.014637 10 1 0 2.238159 1.406991 0.889631 11 1 0 1.512341 2.010394 -0.606450 12 6 0 2.575045 0.125250 -0.828803 13 1 0 2.074342 -0.181467 -1.753330 14 1 0 3.525447 0.604421 -1.091970 15 1 0 2.795173 -0.773699 -0.243386 16 8 0 -1.639218 -0.490622 -0.602057 17 8 0 -0.836314 -1.382896 -1.420843 18 1 0 -0.692497 -1.862644 1.589936 19 8 0 0.369717 -0.262697 1.473574 20 8 0 0.175851 -1.711796 1.170459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7687026 1.2879975 1.1528321 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 510.4437455272 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 = 510.4318958628 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.85D-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) = -497.846919027 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7501 ********************************************************************** 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 -- -19.33407 -19.31810 -19.31455 -19.29949 -10.36421 Alpha occ. eigenvalues -- -10.35834 -10.30513 -10.29447 -10.28747 -1.24058 Alpha occ. eigenvalues -- -1.21544 -1.06621 -1.01144 -0.89578 -0.85573 Alpha occ. eigenvalues -- -0.78076 -0.72719 -0.67970 -0.63045 -0.62256 Alpha occ. eigenvalues -- -0.60521 -0.55637 -0.54943 -0.53954 -0.53389 Alpha occ. eigenvalues -- -0.52285 -0.48714 -0.48129 -0.46881 -0.46321 Alpha occ. eigenvalues -- -0.45787 -0.43593 -0.42208 -0.39420 -0.37951 Alpha occ. eigenvalues -- -0.35912 -0.28644 Alpha virt. eigenvalues -- 0.02844 0.03299 0.03730 0.04053 0.05057 Alpha virt. eigenvalues -- 0.05401 0.05709 0.05838 0.06515 0.06972 Alpha virt. eigenvalues -- 0.07578 0.08295 0.09519 0.10291 0.10626 Alpha virt. eigenvalues -- 0.11251 0.11324 0.11939 0.12074 0.12436 Alpha virt. eigenvalues -- 0.12892 0.13381 0.14437 0.14577 0.15104 Alpha virt. eigenvalues -- 0.15459 0.15545 0.15730 0.16306 0.17082 Alpha virt. eigenvalues -- 0.17318 0.19116 0.19999 0.20595 0.20719 Alpha virt. eigenvalues -- 0.21115 0.21504 0.22361 0.22439 0.23074 Alpha virt. eigenvalues -- 0.23243 0.23578 0.24163 0.24360 0.24848 Alpha virt. eigenvalues -- 0.25047 0.26244 0.27162 0.27293 0.27825 Alpha virt. eigenvalues -- 0.28641 0.28951 0.29361 0.30099 0.31067 Alpha virt. eigenvalues -- 0.31900 0.32115 0.32386 0.32855 0.33340 Alpha virt. eigenvalues -- 0.33490 0.34215 0.34541 0.34860 0.35044 Alpha virt. eigenvalues -- 0.36020 0.36726 0.36900 0.37499 0.37636 Alpha virt. eigenvalues -- 0.38006 0.38760 0.39107 0.39697 0.40054 Alpha virt. eigenvalues -- 0.40341 0.41099 0.41367 0.41692 0.42171 Alpha virt. eigenvalues -- 0.42906 0.43384 0.43478 0.44332 0.44468 Alpha virt. eigenvalues -- 0.45439 0.45709 0.46155 0.46282 0.47188 Alpha virt. eigenvalues -- 0.47517 0.48014 0.48238 0.49455 0.49942 Alpha virt. eigenvalues -- 0.50116 0.51315 0.51710 0.51804 0.52236 Alpha virt. eigenvalues -- 0.52666 0.52939 0.53562 0.54112 0.54663 Alpha virt. eigenvalues -- 0.54768 0.55354 0.56014 0.56554 0.56935 Alpha virt. eigenvalues -- 0.57642 0.57973 0.58428 0.59509 0.60129 Alpha virt. eigenvalues -- 0.60604 0.61862 0.62891 0.63533 0.63998 Alpha virt. eigenvalues -- 0.64722 0.65533 0.66988 0.67377 0.67876 Alpha virt. eigenvalues -- 0.68099 0.69920 0.70626 0.70954 0.72628 Alpha virt. eigenvalues -- 0.73013 0.73907 0.74898 0.76023 0.76554 Alpha virt. eigenvalues -- 0.77038 0.77555 0.78515 0.78926 0.79822 Alpha virt. eigenvalues -- 0.80818 0.80939 0.81721 0.82074 0.82950 Alpha virt. eigenvalues -- 0.83400 0.83560 0.84322 0.84692 0.86096 Alpha virt. eigenvalues -- 0.86666 0.87170 0.87999 0.88551 0.89036 Alpha virt. eigenvalues -- 0.90020 0.90278 0.90815 0.91255 0.91636 Alpha virt. eigenvalues -- 0.92242 0.93131 0.93733 0.94219 0.95203 Alpha virt. eigenvalues -- 0.95441 0.96087 0.96559 0.97529 0.97621 Alpha virt. eigenvalues -- 0.98541 0.99122 0.99847 1.01019 1.01214 Alpha virt. eigenvalues -- 1.02304 1.02847 1.03326 1.04090 1.04678 Alpha virt. eigenvalues -- 1.05150 1.05898 1.06297 1.06705 1.07827 Alpha virt. eigenvalues -- 1.08243 1.08768 1.09242 1.10691 1.11429 Alpha virt. eigenvalues -- 1.11750 1.12687 1.13068 1.13998 1.14143 Alpha virt. eigenvalues -- 1.14694 1.14755 1.16272 1.16710 1.17808 Alpha virt. eigenvalues -- 1.18821 1.19171 1.20301 1.20665 1.20938 Alpha virt. eigenvalues -- 1.21551 1.22382 1.23820 1.23999 1.25461 Alpha virt. eigenvalues -- 1.25656 1.26053 1.27159 1.27651 1.28654 Alpha virt. eigenvalues -- 1.28982 1.30414 1.30604 1.30909 1.32149 Alpha virt. eigenvalues -- 1.33202 1.34110 1.34189 1.35288 1.36145 Alpha virt. eigenvalues -- 1.37245 1.37993 1.38614 1.39537 1.40983 Alpha virt. eigenvalues -- 1.41680 1.42595 1.43413 1.43724 1.45464 Alpha virt. eigenvalues -- 1.45798 1.46546 1.47710 1.48696 1.48951 Alpha virt. eigenvalues -- 1.50053 1.50688 1.51264 1.51952 1.52773 Alpha virt. eigenvalues -- 1.53222 1.54186 1.55059 1.55384 1.55653 Alpha virt. eigenvalues -- 1.57101 1.57662 1.58195 1.58573 1.59000 Alpha virt. eigenvalues -- 1.59629 1.60754 1.61367 1.61518 1.61856 Alpha virt. eigenvalues -- 1.63091 1.64048 1.64226 1.65084 1.65516 Alpha virt. eigenvalues -- 1.65627 1.66376 1.68232 1.69102 1.70627 Alpha virt. eigenvalues -- 1.71114 1.71677 1.72436 1.73058 1.73529 Alpha virt. eigenvalues -- 1.75043 1.75860 1.76990 1.77696 1.78393 Alpha virt. eigenvalues -- 1.79100 1.80576 1.80814 1.82023 1.83154 Alpha virt. eigenvalues -- 1.83888 1.85354 1.85830 1.86978 1.88113 Alpha virt. eigenvalues -- 1.88912 1.89558 1.90787 1.91066 1.92227 Alpha virt. eigenvalues -- 1.93021 1.93689 1.94642 1.95766 1.97267 Alpha virt. eigenvalues -- 1.99607 2.00479 2.01364 2.03420 2.03896 Alpha virt. eigenvalues -- 2.04674 2.06849 2.07064 2.08491 2.09314 Alpha virt. eigenvalues -- 2.10265 2.11320 2.11799 2.12368 2.13251 Alpha virt. eigenvalues -- 2.14440 2.15450 2.16961 2.17742 2.19301 Alpha virt. eigenvalues -- 2.20412 2.22464 2.23156 2.24504 2.24917 Alpha virt. eigenvalues -- 2.26036 2.26228 2.27654 2.29422 2.29504 Alpha virt. eigenvalues -- 2.30224 2.31424 2.32325 2.34358 2.35110 Alpha virt. eigenvalues -- 2.38592 2.39484 2.40074 2.41944 2.42495 Alpha virt. eigenvalues -- 2.43629 2.43913 2.47889 2.48973 2.50998 Alpha virt. eigenvalues -- 2.53090 2.54460 2.55120 2.58560 2.58950 Alpha virt. eigenvalues -- 2.59555 2.61323 2.64089 2.65127 2.67173 Alpha virt. eigenvalues -- 2.68610 2.70811 2.71884 2.72816 2.74472 Alpha virt. eigenvalues -- 2.75930 2.77657 2.79279 2.81324 2.82576 Alpha virt. eigenvalues -- 2.85061 2.86386 2.86961 2.87919 2.90994 Alpha virt. eigenvalues -- 2.92571 2.94837 2.96810 2.97928 2.99045 Alpha virt. eigenvalues -- 3.01803 3.03179 3.03520 3.07306 3.08538 Alpha virt. eigenvalues -- 3.12746 3.13290 3.17219 3.18436 3.20073 Alpha virt. eigenvalues -- 3.20987 3.21184 3.23321 3.24967 3.26903 Alpha virt. eigenvalues -- 3.28078 3.29788 3.30179 3.31097 3.31724 Alpha virt. eigenvalues -- 3.33170 3.34579 3.35819 3.39123 3.40221 Alpha virt. eigenvalues -- 3.41451 3.42103 3.42748 3.44478 3.46188 Alpha virt. eigenvalues -- 3.47511 3.48282 3.49060 3.50130 3.50618 Alpha virt. eigenvalues -- 3.51212 3.53289 3.54678 3.56339 3.57607 Alpha virt. eigenvalues -- 3.59572 3.60065 3.61983 3.63977 3.65268 Alpha virt. eigenvalues -- 3.66474 3.67073 3.68655 3.70137 3.70944 Alpha virt. eigenvalues -- 3.72709 3.73875 3.74564 3.75637 3.77140 Alpha virt. eigenvalues -- 3.78133 3.80174 3.81566 3.82508 3.83129 Alpha virt. eigenvalues -- 3.85279 3.85767 3.86578 3.89286 3.89812 Alpha virt. eigenvalues -- 3.91048 3.92097 3.93863 3.95178 3.96095 Alpha virt. eigenvalues -- 3.98080 4.00851 4.01300 4.02621 4.03375 Alpha virt. eigenvalues -- 4.03486 4.05493 4.07450 4.08850 4.09510 Alpha virt. eigenvalues -- 4.11382 4.12868 4.14123 4.15462 4.16030 Alpha virt. eigenvalues -- 4.19043 4.19991 4.20364 4.22337 4.22999 Alpha virt. eigenvalues -- 4.24510 4.25054 4.27988 4.28306 4.30828 Alpha virt. eigenvalues -- 4.32676 4.33972 4.34917 4.38207 4.38791 Alpha virt. eigenvalues -- 4.40065 4.40973 4.42384 4.43913 4.44853 Alpha virt. eigenvalues -- 4.46496 4.47108 4.49907 4.50796 4.53238 Alpha virt. eigenvalues -- 4.53923 4.56540 4.57444 4.58505 4.58976 Alpha virt. eigenvalues -- 4.60617 4.61141 4.62704 4.63328 4.65432 Alpha virt. eigenvalues -- 4.67788 4.68382 4.70283 4.71087 4.72790 Alpha virt. eigenvalues -- 4.74348 4.76947 4.78821 4.80018 4.80895 Alpha virt. eigenvalues -- 4.83359 4.84800 4.87306 4.90687 4.92020 Alpha virt. eigenvalues -- 4.92995 4.94157 4.95009 4.97242 4.99618 Alpha virt. eigenvalues -- 5.00387 5.02778 5.04205 5.06647 5.07482 Alpha virt. eigenvalues -- 5.08150 5.09377 5.10774 5.12745 5.14007 Alpha virt. eigenvalues -- 5.15864 5.17424 5.19051 5.19965 5.21249 Alpha virt. eigenvalues -- 5.23039 5.23511 5.25801 5.28243 5.28966 Alpha virt. eigenvalues -- 5.32860 5.35180 5.37225 5.38067 5.40485 Alpha virt. eigenvalues -- 5.42158 5.46318 5.47230 5.50963 5.52422 Alpha virt. eigenvalues -- 5.54380 5.56174 5.58317 5.61066 5.64746 Alpha virt. eigenvalues -- 5.67396 5.74486 5.74822 5.81897 5.83892 Alpha virt. eigenvalues -- 5.88807 5.89989 5.90569 5.92538 5.93979 Alpha virt. eigenvalues -- 5.94895 5.97387 6.01235 6.05238 6.12688 Alpha virt. eigenvalues -- 6.18107 6.26234 6.31499 6.32967 6.37181 Alpha virt. eigenvalues -- 6.39785 6.43050 6.46129 6.47814 6.50194 Alpha virt. eigenvalues -- 6.53785 6.54969 6.56191 6.58115 6.60650 Alpha virt. eigenvalues -- 6.63333 6.63977 6.67466 6.67922 6.70246 Alpha virt. eigenvalues -- 6.74903 6.78406 6.79280 6.83576 6.85373 Alpha virt. eigenvalues -- 6.86873 6.90787 6.92492 6.95849 6.96708 Alpha virt. eigenvalues -- 6.97829 7.00095 7.01310 7.03846 7.05339 Alpha virt. eigenvalues -- 7.07537 7.09226 7.10415 7.15997 7.17681 Alpha virt. eigenvalues -- 7.25448 7.27407 7.32735 7.40075 7.41261 Alpha virt. eigenvalues -- 7.48499 7.54243 7.61817 7.67187 7.70796 Alpha virt. eigenvalues -- 7.74773 7.81615 8.05999 8.19108 8.30479 Alpha virt. eigenvalues -- 8.40084 14.69932 15.02161 15.41399 15.95833 Alpha virt. eigenvalues -- 16.42139 17.00606 17.50825 17.72331 19.77916 Beta occ. eigenvalues -- -19.33398 -19.31413 -19.31148 -19.29941 -10.35898 Beta occ. eigenvalues -- -10.35442 -10.30558 -10.29377 -10.28638 -1.23164 Beta occ. eigenvalues -- -1.21313 -1.05118 -1.01016 -0.88859 -0.85276 Beta occ. eigenvalues -- -0.77011 -0.72454 -0.66734 -0.62827 -0.61212 Beta occ. eigenvalues -- -0.59742 -0.55158 -0.54136 -0.53704 -0.53133 Beta occ. eigenvalues -- -0.51409 -0.48329 -0.47516 -0.46329 -0.45906 Beta occ. eigenvalues -- -0.45332 -0.43352 -0.41470 -0.38934 -0.37894 Beta occ. eigenvalues -- -0.35584 Beta virt. eigenvalues -- -0.01835 0.02971 0.03539 0.04141 0.04263 Beta virt. eigenvalues -- 0.05418 0.05630 0.05922 0.06264 0.06793 Beta virt. eigenvalues -- 0.07642 0.08393 0.08833 0.09628 0.10423 Beta virt. eigenvalues -- 0.10813 0.11356 0.11545 0.12020 0.12429 Beta virt. eigenvalues -- 0.12521 0.13148 0.13584 0.14544 0.14705 Beta virt. eigenvalues -- 0.15292 0.15600 0.15692 0.15844 0.16477 Beta virt. eigenvalues -- 0.17268 0.17538 0.19263 0.20158 0.20843 Beta virt. eigenvalues -- 0.21064 0.21229 0.21753 0.22478 0.22623 Beta virt. eigenvalues -- 0.23223 0.23681 0.23785 0.24264 0.24614 Beta virt. eigenvalues -- 0.24935 0.25214 0.26396 0.27233 0.27620 Beta virt. eigenvalues -- 0.28073 0.28784 0.29143 0.29579 0.30266 Beta virt. eigenvalues -- 0.31246 0.31985 0.32394 0.32685 0.32982 Beta virt. eigenvalues -- 0.33468 0.33871 0.34465 0.34696 0.35064 Beta virt. eigenvalues -- 0.35351 0.36484 0.36942 0.37120 0.37620 Beta virt. eigenvalues -- 0.37724 0.38149 0.38947 0.39295 0.39813 Beta virt. eigenvalues -- 0.40257 0.40501 0.41258 0.41535 0.41842 Beta virt. eigenvalues -- 0.42322 0.43076 0.43492 0.43579 0.44432 Beta virt. eigenvalues -- 0.44778 0.45656 0.45908 0.46368 0.46412 Beta virt. eigenvalues -- 0.47323 0.47692 0.48206 0.48489 0.49571 Beta virt. eigenvalues -- 0.50053 0.50274 0.51428 0.51914 0.51952 Beta virt. eigenvalues -- 0.52462 0.52737 0.53053 0.53682 0.54259 Beta virt. eigenvalues -- 0.54781 0.54903 0.55446 0.56113 0.56653 Beta virt. eigenvalues -- 0.57023 0.57722 0.58182 0.58543 0.59606 Beta virt. eigenvalues -- 0.60287 0.60795 0.61910 0.63015 0.63568 Beta virt. eigenvalues -- 0.64104 0.64847 0.65604 0.67279 0.67502 Beta virt. eigenvalues -- 0.68055 0.68216 0.69974 0.70806 0.71076 Beta virt. eigenvalues -- 0.72743 0.73096 0.74054 0.75111 0.76089 Beta virt. eigenvalues -- 0.76702 0.77038 0.77658 0.78690 0.79074 Beta virt. eigenvalues -- 0.79919 0.80939 0.81095 0.81806 0.82282 Beta virt. eigenvalues -- 0.82990 0.83455 0.83652 0.84409 0.84768 Beta virt. eigenvalues -- 0.86187 0.86660 0.87282 0.88075 0.88679 Beta virt. eigenvalues -- 0.89163 0.90119 0.90348 0.90907 0.91354 Beta virt. eigenvalues -- 0.91726 0.92333 0.93197 0.93885 0.94284 Beta virt. eigenvalues -- 0.95366 0.95515 0.96190 0.96669 0.97611 Beta virt. eigenvalues -- 0.97875 0.98667 0.99173 0.99911 1.01118 Beta virt. eigenvalues -- 1.01262 1.02399 1.02901 1.03442 1.04157 Beta virt. eigenvalues -- 1.04744 1.05247 1.05945 1.06382 1.06741 Beta virt. eigenvalues -- 1.07827 1.08288 1.08798 1.09281 1.10813 Beta virt. eigenvalues -- 1.11638 1.11799 1.12698 1.13167 1.14069 Beta virt. eigenvalues -- 1.14248 1.14753 1.14918 1.16363 1.16796 Beta virt. eigenvalues -- 1.17871 1.18926 1.19256 1.20368 1.20664 Beta virt. eigenvalues -- 1.21120 1.21687 1.22446 1.23863 1.24086 Beta virt. eigenvalues -- 1.25456 1.25732 1.26217 1.27237 1.27708 Beta virt. eigenvalues -- 1.28836 1.29075 1.30512 1.30698 1.30985 Beta virt. eigenvalues -- 1.32270 1.33394 1.34218 1.34367 1.35340 Beta virt. eigenvalues -- 1.36284 1.37546 1.38077 1.38665 1.39605 Beta virt. eigenvalues -- 1.41028 1.41858 1.42671 1.43442 1.43887 Beta virt. eigenvalues -- 1.45513 1.45884 1.46580 1.47805 1.48760 Beta virt. eigenvalues -- 1.49039 1.50231 1.50773 1.51328 1.52047 Beta virt. eigenvalues -- 1.52880 1.53380 1.54246 1.55212 1.55471 Beta virt. eigenvalues -- 1.55749 1.57262 1.57700 1.58348 1.58690 Beta virt. eigenvalues -- 1.59095 1.59757 1.60826 1.61530 1.61706 Beta virt. eigenvalues -- 1.61973 1.63210 1.64330 1.64411 1.65110 Beta virt. eigenvalues -- 1.65619 1.65744 1.66541 1.68350 1.69193 Beta virt. eigenvalues -- 1.70903 1.71269 1.71807 1.72709 1.73206 Beta virt. eigenvalues -- 1.73767 1.75239 1.76089 1.77271 1.77864 Beta virt. eigenvalues -- 1.78512 1.79252 1.80729 1.80945 1.82187 Beta virt. eigenvalues -- 1.83274 1.83964 1.85573 1.85945 1.87167 Beta virt. eigenvalues -- 1.88336 1.89034 1.89898 1.91035 1.91299 Beta virt. eigenvalues -- 1.92327 1.93113 1.93813 1.94859 1.95901 Beta virt. eigenvalues -- 1.97417 1.99858 2.00807 2.01534 2.03607 Beta virt. eigenvalues -- 2.03985 2.04781 2.06948 2.07427 2.08581 Beta virt. eigenvalues -- 2.09461 2.10415 2.11402 2.11908 2.12491 Beta virt. eigenvalues -- 2.13471 2.14564 2.15552 2.17111 2.18005 Beta virt. eigenvalues -- 2.19483 2.20673 2.22676 2.23405 2.24666 Beta virt. eigenvalues -- 2.25139 2.26215 2.26483 2.27800 2.29524 Beta virt. eigenvalues -- 2.29665 2.30310 2.31658 2.32643 2.34528 Beta virt. eigenvalues -- 2.35414 2.38879 2.39798 2.40305 2.42095 Beta virt. eigenvalues -- 2.42756 2.43776 2.44312 2.48087 2.49210 Beta virt. eigenvalues -- 2.51192 2.53365 2.54710 2.55302 2.58742 Beta virt. eigenvalues -- 2.59120 2.59721 2.61511 2.64351 2.65285 Beta virt. eigenvalues -- 2.67314 2.68968 2.71008 2.72178 2.72947 Beta virt. eigenvalues -- 2.74902 2.76067 2.77749 2.79458 2.81650 Beta virt. eigenvalues -- 2.82773 2.85232 2.86585 2.87140 2.88392 Beta virt. eigenvalues -- 2.91111 2.92980 2.95079 2.96966 2.98282 Beta virt. eigenvalues -- 2.99313 3.02077 3.03395 3.03889 3.07473 Beta virt. eigenvalues -- 3.08979 3.13023 3.13678 3.17543 3.18983 Beta virt. eigenvalues -- 3.20474 3.21142 3.21826 3.23558 3.25581 Beta virt. eigenvalues -- 3.27262 3.28316 3.30190 3.31064 3.31354 Beta virt. eigenvalues -- 3.31946 3.33648 3.34949 3.36159 3.39487 Beta virt. eigenvalues -- 3.40474 3.42006 3.42476 3.43086 3.44704 Beta virt. eigenvalues -- 3.46406 3.47720 3.48629 3.49773 3.50336 Beta virt. eigenvalues -- 3.50890 3.51352 3.53627 3.55310 3.57167 Beta virt. eigenvalues -- 3.57903 3.59992 3.60270 3.62267 3.64488 Beta virt. eigenvalues -- 3.66102 3.67323 3.67499 3.68889 3.70644 Beta virt. eigenvalues -- 3.71370 3.73330 3.74092 3.75089 3.76007 Beta virt. eigenvalues -- 3.77408 3.78396 3.80564 3.82023 3.83163 Beta virt. eigenvalues -- 3.83618 3.85565 3.86496 3.86884 3.89787 Beta virt. eigenvalues -- 3.90140 3.91655 3.92316 3.94286 3.95374 Beta virt. eigenvalues -- 3.96723 3.98672 4.01298 4.01725 4.02768 Beta virt. eigenvalues -- 4.03607 4.03814 4.05977 4.07645 4.09108 Beta virt. eigenvalues -- 4.09791 4.11724 4.13091 4.14472 4.15850 Beta virt. eigenvalues -- 4.16730 4.19497 4.20389 4.20735 4.22647 Beta virt. eigenvalues -- 4.23575 4.24896 4.25500 4.28325 4.28643 Beta virt. eigenvalues -- 4.31022 4.33323 4.34282 4.35624 4.38588 Beta virt. eigenvalues -- 4.39051 4.40298 4.41201 4.42683 4.44535 Beta virt. eigenvalues -- 4.45106 4.46911 4.47406 4.50057 4.51004 Beta virt. eigenvalues -- 4.53416 4.54269 4.56712 4.57849 4.58706 Beta virt. eigenvalues -- 4.59298 4.60785 4.61255 4.62830 4.63652 Beta virt. eigenvalues -- 4.65870 4.68037 4.68565 4.70473 4.71211 Beta virt. eigenvalues -- 4.72969 4.74586 4.77142 4.78919 4.80164 Beta virt. eigenvalues -- 4.81067 4.83561 4.85057 4.87498 4.90882 Beta virt. eigenvalues -- 4.92175 4.93165 4.94275 4.95164 4.97326 Beta virt. eigenvalues -- 4.99933 5.00568 5.02970 5.04358 5.06804 Beta virt. eigenvalues -- 5.07709 5.08311 5.09470 5.11073 5.12874 Beta virt. eigenvalues -- 5.14167 5.16065 5.17658 5.19252 5.20056 Beta virt. eigenvalues -- 5.21412 5.23178 5.23643 5.25991 5.28387 Beta virt. eigenvalues -- 5.29087 5.33006 5.35441 5.37454 5.38307 Beta virt. eigenvalues -- 5.40668 5.42402 5.46553 5.47405 5.51135 Beta virt. eigenvalues -- 5.52617 5.54737 5.56448 5.58455 5.61260 Beta virt. eigenvalues -- 5.65093 5.67703 5.74678 5.74966 5.81993 Beta virt. eigenvalues -- 5.84011 5.88902 5.90102 5.90679 5.92646 Beta virt. eigenvalues -- 5.94135 5.95005 5.97568 6.01492 6.05458 Beta virt. eigenvalues -- 6.12821 6.18305 6.26714 6.31832 6.33148 Beta virt. eigenvalues -- 6.37730 6.39920 6.43297 6.46756 6.48131 Beta virt. eigenvalues -- 6.50298 6.53904 6.55079 6.56406 6.58281 Beta virt. eigenvalues -- 6.61146 6.63663 6.64026 6.67556 6.68100 Beta virt. eigenvalues -- 6.70444 6.75053 6.78536 6.79741 6.84176 Beta virt. eigenvalues -- 6.85719 6.87262 6.90913 6.92996 6.96263 Beta virt. eigenvalues -- 6.96875 6.98445 7.00494 7.01536 7.04451 Beta virt. eigenvalues -- 7.06154 7.07825 7.09516 7.11107 7.16487 Beta virt. eigenvalues -- 7.17787 7.26219 7.27534 7.33413 7.40237 Beta virt. eigenvalues -- 7.41416 7.48963 7.54843 7.62033 7.67621 Beta virt. eigenvalues -- 7.70860 7.75009 7.82047 8.06615 8.19171 Beta virt. eigenvalues -- 8.31375 8.40139 14.70278 15.02376 15.41532 Beta virt. eigenvalues -- 15.96354 16.43082 17.00858 17.50923 17.72385 Beta virt. eigenvalues -- 19.78344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.141358 0.348297 0.468012 0.387768 -0.259245 -0.119002 2 H 0.348297 0.353985 -0.005602 -0.011633 0.025854 -0.000517 3 H 0.468012 -0.005602 0.388465 -0.003301 -0.071309 -0.029967 4 H 0.387768 -0.011633 -0.003301 0.397132 -0.001713 -0.001013 5 C -0.259245 0.025854 -0.071309 -0.001713 5.808424 0.408685 6 H -0.119002 -0.000517 -0.029967 -0.001013 0.408685 0.561064 7 C 0.112754 -0.010285 0.009491 -0.077300 -0.367825 -0.106837 8 H 0.003329 0.000507 -0.001125 -0.000359 0.008660 0.010505 9 C -0.066199 0.014095 -0.004118 -0.003445 -0.017157 0.019293 10 H -0.005008 0.000792 -0.000134 -0.001037 -0.002236 -0.000735 11 H -0.002919 0.002872 0.000023 -0.000143 -0.001466 0.004982 12 C -0.009745 -0.000746 0.000447 -0.001401 -0.027802 -0.004826 13 H 0.001255 -0.000199 0.000125 0.000198 -0.002882 -0.001339 14 H -0.000510 -0.000186 -0.000042 0.000078 0.002072 0.000077 15 H -0.000421 0.000189 0.000109 -0.000475 -0.002620 -0.002197 16 O 0.084357 -0.006298 0.015738 0.007151 -0.097065 -0.087161 17 O -0.005271 0.001288 -0.001951 -0.002413 -0.046848 -0.028410 18 H 0.000389 0.000204 -0.000107 0.000653 -0.002077 0.000275 19 O 0.021975 -0.012804 -0.000102 0.039681 0.118764 0.018491 20 O 0.002998 0.000567 -0.000191 -0.002705 -0.078232 0.002545 7 8 9 10 11 12 1 C 0.112754 0.003329 -0.066199 -0.005008 -0.002919 -0.009745 2 H -0.010285 0.000507 0.014095 0.000792 0.002872 -0.000746 3 H 0.009491 -0.001125 -0.004118 -0.000134 0.000023 0.000447 4 H -0.077300 -0.000359 -0.003445 -0.001037 -0.000143 -0.001401 5 C -0.367825 0.008660 -0.017157 -0.002236 -0.001466 -0.027802 6 H -0.106837 0.010505 0.019293 -0.000735 0.004982 -0.004826 7 C 7.007302 -0.009634 -0.366472 -0.135851 -0.059927 -0.047158 8 H -0.009634 0.509004 0.001359 0.000566 0.000440 -0.003059 9 C -0.366472 0.001359 5.720747 0.484135 0.425900 0.096119 10 H -0.135851 0.000566 0.484135 0.415293 0.003425 -0.018836 11 H -0.059927 0.000440 0.425900 0.003425 0.388595 -0.017621 12 C -0.047158 -0.003059 0.096119 -0.018836 -0.017621 5.730404 13 H -0.018393 -0.003354 0.031355 0.002557 -0.003526 0.346247 14 H -0.004800 0.000682 -0.027575 -0.002403 -0.003436 0.430200 15 H -0.018789 -0.002873 0.024358 0.002393 0.001412 0.372705 16 O 0.046212 0.009916 0.004152 -0.000080 0.003043 0.005007 17 O 0.004852 0.158458 -0.010760 0.001442 -0.003059 -0.003568 18 H 0.013461 -0.002566 -0.007971 -0.000742 0.000390 0.000229 19 O -0.746707 0.024835 0.106428 0.018676 0.002599 0.038884 20 O -0.048748 -0.043901 -0.014323 -0.007799 0.002866 0.016108 13 14 15 16 17 18 1 C 0.001255 -0.000510 -0.000421 0.084357 -0.005271 0.000389 2 H -0.000199 -0.000186 0.000189 -0.006298 0.001288 0.000204 3 H 0.000125 -0.000042 0.000109 0.015738 -0.001951 -0.000107 4 H 0.000198 0.000078 -0.000475 0.007151 -0.002413 0.000653 5 C -0.002882 0.002072 -0.002620 -0.097065 -0.046848 -0.002077 6 H -0.001339 0.000077 -0.002197 -0.087161 -0.028410 0.000275 7 C -0.018393 -0.004800 -0.018789 0.046212 0.004852 0.013461 8 H -0.003354 0.000682 -0.002873 0.009916 0.158458 -0.002566 9 C 0.031355 -0.027575 0.024358 0.004152 -0.010760 -0.007971 10 H 0.002557 -0.002403 0.002393 -0.000080 0.001442 -0.000742 11 H -0.003526 -0.003436 0.001412 0.003043 -0.003059 0.000390 12 C 0.346247 0.430200 0.372705 0.005007 -0.003568 0.000229 13 H 0.358553 -0.016195 0.013689 -0.002460 0.008027 -0.000192 14 H -0.016195 0.412409 -0.014701 -0.000193 0.001645 -0.000255 15 H 0.013689 -0.014701 0.353325 0.000831 -0.002559 0.001243 16 O -0.002460 -0.000193 0.000831 8.689094 -0.169180 0.003945 17 O 0.008027 0.001645 -0.002559 -0.169180 8.585257 0.004186 18 H -0.000192 -0.000255 0.001243 0.003945 0.004186 0.580887 19 O 0.002309 0.001563 0.009228 -0.034937 -0.000374 0.035087 20 O 0.001038 0.000333 -0.003667 -0.002216 -0.019256 0.199339 19 20 1 C 0.021975 0.002998 2 H -0.012804 0.000567 3 H -0.000102 -0.000191 4 H 0.039681 -0.002705 5 C 0.118764 -0.078232 6 H 0.018491 0.002545 7 C -0.746707 -0.048748 8 H 0.024835 -0.043901 9 C 0.106428 -0.014323 10 H 0.018676 -0.007799 11 H 0.002599 0.002866 12 C 0.038884 0.016108 13 H 0.002309 0.001038 14 H 0.001563 0.000333 15 H 0.009228 -0.003667 16 O -0.034937 -0.002216 17 O -0.000374 -0.019256 18 H 0.035087 0.199339 19 O 9.332222 -0.246916 20 O -0.246916 8.539007 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.045242 -0.002628 0.010311 -0.007614 -0.010375 -0.006762 2 H -0.002628 -0.000310 -0.001746 0.004381 0.008094 0.003046 3 H 0.010311 -0.001746 0.009376 -0.004915 -0.009218 -0.001002 4 H -0.007614 0.004381 -0.004915 0.006797 0.014641 0.000209 5 C -0.010375 0.008094 -0.009218 0.014641 -0.042561 0.014683 6 H -0.006762 0.003046 -0.001002 0.000209 0.014683 0.005109 7 C 0.032165 -0.015065 0.008176 -0.016967 -0.076199 -0.032913 8 H 0.000240 -0.000001 -0.000002 0.000188 0.002354 0.000235 9 C -0.002492 0.002417 -0.001679 0.003347 0.029887 0.008979 10 H 0.000419 0.000002 -0.000094 0.000484 0.002481 0.001465 11 H -0.000812 0.000266 -0.000109 0.000275 0.002420 0.002333 12 C -0.001153 -0.000268 0.000169 -0.000774 -0.004897 -0.001134 13 H 0.000064 -0.000063 0.000032 -0.000053 -0.000951 -0.000227 14 H -0.000124 -0.000010 -0.000001 -0.000027 0.000427 -0.000065 15 H -0.000089 -0.000027 0.000024 -0.000134 -0.001509 -0.000170 16 O -0.003560 -0.000196 -0.000729 -0.001104 -0.002419 -0.001140 17 O 0.000086 -0.000019 0.000051 -0.000191 0.000446 -0.000208 18 H 0.000575 -0.000038 0.000105 -0.000114 -0.001287 0.000107 19 O -0.003736 0.002552 -0.000623 0.003981 0.023252 0.000771 20 O -0.000516 -0.000423 0.000636 -0.005473 -0.022850 -0.002174 7 8 9 10 11 12 1 C 0.032165 0.000240 -0.002492 0.000419 -0.000812 -0.001153 2 H -0.015065 -0.000001 0.002417 0.000002 0.000266 -0.000268 3 H 0.008176 -0.000002 -0.001679 -0.000094 -0.000109 0.000169 4 H -0.016967 0.000188 0.003347 0.000484 0.000275 -0.000774 5 C -0.076199 0.002354 0.029887 0.002481 0.002420 -0.004897 6 H -0.032913 0.000235 0.008979 0.001465 0.002333 -0.001134 7 C 1.075699 0.006662 -0.090741 -0.000565 -0.026787 -0.002395 8 H 0.006662 -0.000532 0.000881 0.000104 -0.000134 -0.000741 9 C -0.090741 0.000881 -0.038934 0.012818 0.012521 -0.001799 10 H -0.000565 0.000104 0.012818 0.015524 0.002070 -0.006787 11 H -0.026787 -0.000134 0.012521 0.002070 0.002710 -0.001871 12 C -0.002395 -0.000741 -0.001799 -0.006787 -0.001871 0.070299 13 H -0.004015 -0.000430 -0.003199 -0.002233 -0.000032 0.001658 14 H -0.003478 0.000050 0.005153 0.001447 0.000490 0.002538 15 H -0.003091 -0.000374 -0.002944 -0.002856 -0.001005 0.000337 16 O 0.002426 -0.000423 -0.002837 -0.000150 -0.000037 0.000848 17 O -0.001930 -0.000444 -0.000994 -0.000129 -0.000344 0.000481 18 H -0.002463 -0.000463 0.000654 -0.000047 -0.000008 0.000169 19 O -0.012391 0.001504 0.015793 -0.000314 0.001602 -0.003561 20 O -0.007607 -0.004261 -0.013066 -0.003975 -0.000551 0.009688 13 14 15 16 17 18 1 C 0.000064 -0.000124 -0.000089 -0.003560 0.000086 0.000575 2 H -0.000063 -0.000010 -0.000027 -0.000196 -0.000019 -0.000038 3 H 0.000032 -0.000001 0.000024 -0.000729 0.000051 0.000105 4 H -0.000053 -0.000027 -0.000134 -0.001104 -0.000191 -0.000114 5 C -0.000951 0.000427 -0.001509 -0.002419 0.000446 -0.001287 6 H -0.000227 -0.000065 -0.000170 -0.001140 -0.000208 0.000107 7 C -0.004015 -0.003478 -0.003091 0.002426 -0.001930 -0.002463 8 H -0.000430 0.000050 -0.000374 -0.000423 -0.000444 -0.000463 9 C -0.003199 0.005153 -0.002944 -0.002837 -0.000994 0.000654 10 H -0.002233 0.001447 -0.002856 -0.000150 -0.000129 -0.000047 11 H -0.000032 0.000490 -0.001005 -0.000037 -0.000344 -0.000008 12 C 0.001658 0.002538 0.000337 0.000848 0.000481 0.000169 13 H -0.000114 0.000814 0.002770 -0.000048 0.000534 0.000024 14 H 0.000814 -0.003240 -0.000554 0.000005 0.000067 0.000000 15 H 0.002770 -0.000554 0.001293 0.000125 0.000127 -0.000039 16 O -0.000048 0.000005 0.000125 0.019851 0.000111 0.000578 17 O 0.000534 0.000067 0.000127 0.000111 0.004989 -0.000149 18 H 0.000024 0.000000 -0.000039 0.000578 -0.000149 -0.024365 19 O -0.000073 0.000391 -0.002641 -0.001533 -0.002324 -0.005439 20 O 0.000975 0.000039 0.003774 0.003349 0.001600 0.019938 19 20 1 C -0.003736 -0.000516 2 H 0.002552 -0.000423 3 H -0.000623 0.000636 4 H 0.003981 -0.005473 5 C 0.023252 -0.022850 6 H 0.000771 -0.002174 7 C -0.012391 -0.007607 8 H 0.001504 -0.004261 9 C 0.015793 -0.013066 10 H -0.000314 -0.003975 11 H 0.001602 -0.000551 12 C -0.003561 0.009688 13 H -0.000073 0.000975 14 H 0.000391 0.000039 15 H -0.002641 0.003774 16 O -0.001533 0.003349 17 O -0.002324 0.001600 18 H -0.005439 0.019938 19 O 0.086365 -0.152093 20 O -0.152093 0.413901 Mulliken charges and spin densities: 1 2 1 C -1.104174 0.049242 2 H 0.299618 -0.000038 3 H 0.235538 0.008761 4 H 0.274276 -0.003061 5 C 0.606018 -0.073582 6 H 0.356087 -0.008860 7 C 0.824653 0.828521 8 H 0.338610 0.004415 9 C -0.409922 -0.066237 10 H 0.245581 0.019663 11 H 0.255548 -0.007003 12 C -0.901588 0.060805 13 H 0.283189 -0.004567 14 H 0.221239 0.003923 15 H 0.268819 -0.006985 16 O -0.469857 0.013118 17 O -0.471507 0.001758 18 H 0.173622 -0.012264 19 O -0.728903 -0.048518 20 O -0.296847 0.240910 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.294741 0.054903 5 C 0.962105 -0.082442 7 C 0.824653 0.828521 9 C 0.091208 -0.053577 12 C -0.128342 0.053175 16 O -0.469857 0.013118 17 O -0.132896 0.006172 19 O -0.728903 -0.048518 20 O -0.123226 0.228647 Electronic spatial extent (au): = 1272.5897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6607 Y= 1.9317 Z= 0.7665 Tot= 2.1807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5053 YY= -51.3793 ZZ= -57.9911 XY= -0.0398 XZ= -5.2550 YZ= -3.3136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1199 YY= 3.2459 ZZ= -3.3659 XY= -0.0398 XZ= -5.2550 YZ= -3.3136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6525 YYY= -17.2266 ZZZ= 6.9724 XYY= -6.2534 XXY= 2.1649 XXZ= 5.5273 XZZ= -4.9520 YZZ= -2.5526 YYZ= 4.6667 XYZ= 8.5314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.6359 YYYY= -460.7796 ZZZZ= -341.5850 XXXY= 2.3117 XXXZ= 4.8016 YYYX= 14.2882 YYYZ= -9.4976 ZZZX= -3.9956 ZZZY= -16.7543 XXYY= -211.7377 XXZZ= -190.0171 YYZZ= -134.1099 XXYZ= -9.6409 YYXZ= -10.0899 ZZXY= 6.1205 N-N= 5.104318958628D+02 E-N=-2.187998711794D+03 KE= 4.947884377130D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03237 36.38723 12.98387 12.13747 2 H(1) 0.00042 1.86050 0.66387 0.62060 3 H(1) 0.00329 14.72811 5.25536 4.91277 4 H(1) -0.00058 -2.57211 -0.91779 -0.85796 5 C(13) -0.02215 -24.90339 -8.88615 -8.30688 6 H(1) 0.00217 9.69224 3.45843 3.23298 7 C(13) 0.03738 42.02466 14.99544 14.01792 8 H(1) -0.00011 -0.47202 -0.16843 -0.15745 9 C(13) -0.01411 -15.86458 -5.66088 -5.29186 10 H(1) 0.00811 36.24956 12.93474 12.09155 11 H(1) 0.00148 6.59557 2.35346 2.20005 12 C(13) 0.05075 57.05468 20.35853 19.03139 13 H(1) -0.00077 -3.43461 -1.22556 -1.14566 14 H(1) 0.00290 12.97317 4.62915 4.32738 15 H(1) -0.00075 -3.35925 -1.19866 -1.12053 16 O(17) 0.01696 -10.28321 -3.66931 -3.43011 17 O(17) 0.00059 -0.35693 -0.12736 -0.11906 18 H(1) -0.00438 -19.57239 -6.98392 -6.52865 19 O(17) 0.23383 -141.74764 -50.57908 -47.28192 20 O(17) 0.10027 -60.78232 -21.68864 -20.27480 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.028853 -0.008993 -0.019861 2 Atom -0.000878 0.008107 -0.007229 3 Atom 0.004417 -0.003262 -0.001155 4 Atom 0.006757 -0.005134 -0.001623 5 Atom 0.015703 -0.009193 -0.006510 6 Atom -0.003391 -0.005170 0.008561 7 Atom -0.403284 0.324264 0.079020 8 Atom -0.007560 0.003417 0.004143 9 Atom 0.010503 -0.008079 -0.002424 10 Atom 0.011324 -0.003826 -0.007498 11 Atom -0.001873 0.003613 -0.001740 12 Atom 0.018958 -0.010830 -0.008128 13 Atom -0.001418 -0.005716 0.007134 14 Atom 0.005752 -0.002031 -0.003721 15 Atom 0.004910 0.001665 -0.006575 16 Atom 0.044297 -0.008151 -0.036146 17 Atom 0.014064 -0.005824 -0.008239 18 Atom 0.025382 -0.004746 -0.020636 19 Atom 0.382947 -0.344915 -0.038032 20 Atom -0.544312 1.061834 -0.517522 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.028061 -0.017055 0.009213 2 Atom -0.006724 0.000870 0.001647 3 Atom -0.003029 0.003631 -0.000242 4 Atom -0.003916 -0.005573 0.000035 5 Atom 0.004113 0.000435 -0.000184 6 Atom -0.004210 0.010443 -0.004581 7 Atom -0.258096 -0.215316 0.686696 8 Atom 0.004341 0.005441 0.005117 9 Atom 0.001222 -0.015223 0.004853 10 Atom 0.008661 0.005285 0.002074 11 Atom 0.008789 -0.006720 -0.007341 12 Atom -0.035983 -0.039050 0.025603 13 Atom -0.000617 -0.005422 0.005501 14 Atom 0.003093 -0.004592 -0.000019 15 Atom -0.007070 -0.002756 -0.001660 16 Atom 0.041693 0.026145 0.016710 17 Atom -0.002396 0.007159 0.002841 18 Atom 0.017653 -0.032698 -0.009993 19 Atom 0.285323 -0.100328 -0.310875 20 Atom -0.122788 -0.023382 0.128977 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0253 -3.396 -1.212 -1.133 0.1966 -0.2035 0.9591 1 C(13) Bbb -0.0239 -3.208 -1.145 -1.070 0.4890 0.8682 0.0840 Bcc 0.0492 6.604 2.357 2.203 0.8499 -0.4525 -0.2702 Baa -0.0080 -4.250 -1.517 -1.418 -0.3331 -0.2330 0.9136 2 H(1) Bbb -0.0038 -2.024 -0.722 -0.675 0.8196 0.4074 0.4027 Bcc 0.0118 6.274 2.239 2.093 -0.4661 0.8830 0.0552 Baa -0.0047 -2.512 -0.896 -0.838 0.4234 0.8239 -0.3767 3 H(1) Bbb -0.0023 -1.220 -0.435 -0.407 -0.2274 0.4991 0.8361 Bcc 0.0070 3.732 1.332 1.245 0.8769 -0.2684 0.3987 Baa -0.0070 -3.742 -1.335 -1.248 0.3984 0.8222 0.4065 4 H(1) Bbb -0.0033 -1.780 -0.635 -0.594 0.2474 -0.5231 0.8156 Bcc 0.0103 5.522 1.970 1.842 0.8832 -0.2243 -0.4118 Baa -0.0099 -1.325 -0.473 -0.442 -0.1596 0.9844 0.0746 5 C(13) Bbb -0.0065 -0.872 -0.311 -0.291 -0.0054 -0.0764 0.9971 Bcc 0.0164 2.197 0.784 0.733 0.9872 0.1587 0.0175 Baa -0.0100 -5.331 -1.902 -1.778 0.8447 0.3735 -0.3833 6 H(1) Bbb -0.0063 -3.386 -1.208 -1.130 -0.2037 0.8867 0.4151 Bcc 0.0163 8.717 3.111 2.908 0.4949 -0.2726 0.8251 Baa -0.4959 -66.551 -23.747 -22.199 -0.0508 -0.6505 0.7578 7 C(13) Bbb -0.4849 -65.066 -23.217 -21.704 0.9704 0.1472 0.1913 Bcc 0.9808 131.617 46.964 43.903 -0.2360 0.7451 0.6238 Baa -0.0101 -5.401 -1.927 -1.802 0.9380 -0.1915 -0.2890 8 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 -0.0486 0.7529 -0.6564 Bcc 0.0114 6.107 2.179 2.037 0.3433 0.6297 0.6969 Baa -0.0155 -2.083 -0.743 -0.695 0.4439 -0.5393 0.7156 9 C(13) Bbb -0.0052 -0.691 -0.247 -0.231 0.3431 0.8400 0.4202 Bcc 0.0207 2.775 0.990 0.925 0.8278 -0.0590 -0.5579 Baa -0.0089 -4.751 -1.695 -1.585 -0.3023 0.1300 0.9443 10 H(1) Bbb -0.0077 -4.100 -1.463 -1.368 -0.3477 0.9073 -0.2362 Bcc 0.0166 8.852 3.159 2.953 0.8875 0.3998 0.2291 Baa -0.0089 -4.750 -1.695 -1.584 0.8318 -0.3170 0.4556 11 H(1) Bbb -0.0068 -3.630 -1.295 -1.211 -0.1564 0.6537 0.7404 Bcc 0.0157 8.380 2.990 2.795 0.5325 0.6871 -0.4943 Baa -0.0359 -4.820 -1.720 -1.608 0.5805 0.0016 0.8143 12 C(13) Bbb -0.0348 -4.664 -1.664 -1.556 0.3871 0.8792 -0.2777 Bcc 0.0707 9.484 3.384 3.163 0.7164 -0.4764 -0.5098 Baa -0.0081 -4.314 -1.539 -1.439 -0.2492 0.8790 -0.4065 13 H(1) Bbb -0.0033 -1.757 -0.627 -0.586 0.8887 0.3743 0.2647 Bcc 0.0114 6.071 2.166 2.025 -0.3848 0.2953 0.8745 Baa -0.0060 -3.188 -1.137 -1.063 0.4178 -0.3236 0.8489 14 H(1) Bbb -0.0024 -1.300 -0.464 -0.434 -0.1166 0.9076 0.4033 Bcc 0.0084 4.488 1.601 1.497 0.9010 0.2675 -0.3415 Baa -0.0086 -4.590 -1.638 -1.531 0.3777 0.3954 0.8373 15 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 0.4845 0.6861 -0.5426 Bcc 0.0106 5.665 2.021 1.890 0.7890 -0.6106 -0.0675 Baa -0.0450 3.254 1.161 1.085 -0.1640 -0.2477 0.9549 16 O(17) Bbb -0.0309 2.237 0.798 0.746 -0.5151 0.8470 0.1312 Bcc 0.0759 -5.491 -1.959 -1.832 0.8413 0.4704 0.2665 Baa -0.0122 0.881 0.315 0.294 -0.2716 -0.4761 0.8364 17 O(17) Bbb -0.0041 0.296 0.106 0.099 -0.0719 0.8767 0.4757 Bcc 0.0163 -1.177 -0.420 -0.393 0.9597 -0.0691 0.2723 Baa -0.0376 -20.077 -7.164 -6.697 0.4546 0.0265 0.8903 18 H(1) Bbb -0.0123 -6.536 -2.332 -2.180 -0.3213 0.9371 0.1361 Bcc 0.0499 26.613 9.496 8.877 0.8307 0.3480 -0.4345 Baa -0.5786 41.870 14.940 13.966 -0.2086 0.8640 0.4582 19 O(17) Bbb 0.0237 -1.717 -0.613 -0.573 0.4805 -0.3175 0.8175 Bcc 0.5549 -40.152 -14.327 -13.393 0.8518 0.3907 -0.3490 Baa -0.5595 40.482 14.445 13.503 0.9181 0.0381 0.3945 20 O(17) Bbb -0.5223 37.796 13.486 12.607 -0.3890 -0.1047 0.9153 Bcc 1.0818 -78.278 -27.932 -26.111 -0.0762 0.9938 0.0813 --------------------------------------------------------------------------------- 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 6 -0.001124884 0.000539575 -0.000763355 2 1 0.001111470 0.003769341 -0.000610454 3 1 -0.003530299 0.000600509 0.001949618 4 1 -0.001233449 -0.000815834 -0.003392634 5 6 0.003274359 0.004151404 0.000994792 6 1 0.000020586 0.001210728 0.003028750 7 6 -0.000127640 0.003836410 0.001879728 8 1 0.005426286 -0.005887222 -0.007780677 9 6 0.000020756 0.001038979 -0.000658490 10 1 0.002290405 0.001268749 -0.003120647 11 1 -0.000141966 0.003435703 0.002105921 12 6 0.000833270 -0.000770033 0.000727127 13 1 -0.001062788 -0.001215161 0.003343092 14 1 0.003776392 0.001784339 0.001090923 15 1 0.001214374 -0.003237570 -0.001753794 16 8 -0.013394078 0.002891404 -0.007806492 17 8 0.003234545 -0.005916917 0.017427586 18 1 -0.010075031 -0.002777215 -0.005621564 19 8 -0.002777898 -0.029897838 -0.000382132 20 8 0.012265591 0.025990650 -0.000657299 ------------------------------------------------------------------- Cartesian Forces: Max 0.029897838 RMS 0.006808397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024086784 RMS 0.004461696 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00230 0.00299 0.00562 0.00594 Eigenvalues --- 0.00774 0.00924 0.01254 0.02616 0.04090 Eigenvalues --- 0.04896 0.05392 0.05447 0.05541 0.05559 Eigenvalues --- 0.05585 0.05673 0.07879 0.09398 0.12846 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17157 0.20010 Eigenvalues --- 0.21973 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.27833 0.28940 0.30812 0.32441 0.33893 Eigenvalues --- 0.33935 0.33942 0.34082 0.34215 0.34223 Eigenvalues --- 0.34228 0.34241 0.34289 0.37854 0.40545 Eigenvalues --- 0.50585 0.52152 0.594691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.72914206D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06819584 RMS(Int)= 0.00897006 Iteration 2 RMS(Cart)= 0.01377021 RMS(Int)= 0.00051823 Iteration 3 RMS(Cart)= 0.00053460 RMS(Int)= 0.00001433 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001432 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06956 -0.00393 0.00000 -0.01137 -0.01137 2.05819 R2 2.06925 -0.00406 0.00000 -0.01174 -0.01174 2.05751 R3 2.06845 -0.00364 0.00000 -0.01051 -0.01051 2.05793 R4 2.90128 -0.00687 0.00000 -0.02343 -0.02343 2.87785 R5 2.07511 -0.00317 0.00000 -0.00927 -0.00927 2.06584 R6 2.86372 -0.00689 0.00000 -0.02211 -0.02211 2.84161 R7 2.70820 -0.01023 0.00000 -0.02500 -0.02500 2.68320 R8 2.83345 -0.00746 0.00000 -0.02274 -0.02274 2.81071 R9 2.51363 -0.00930 0.00000 -0.01554 -0.01554 2.49809 R10 1.85979 -0.01114 0.00000 -0.02185 -0.02185 1.83794 R11 2.07427 -0.00405 0.00000 -0.01182 -0.01182 2.06246 R12 2.07440 -0.00400 0.00000 -0.01165 -0.01165 2.06276 R13 2.92504 -0.00667 0.00000 -0.02366 -0.02366 2.90138 R14 2.06968 -0.00365 0.00000 -0.01055 -0.01055 2.05913 R15 2.07192 -0.00432 0.00000 -0.01253 -0.01253 2.05940 R16 2.06947 -0.00384 0.00000 -0.01109 -0.01109 2.05838 R17 2.74578 -0.01747 0.00000 -0.04570 -0.04570 2.70007 R18 1.84454 -0.01181 0.00000 -0.02248 -0.02248 1.82206 R19 2.82155 0.02409 0.00000 0.00000 0.00000 2.82155 A1 1.89742 0.00049 0.00000 0.00375 0.00375 1.90117 A2 1.89354 0.00060 0.00000 0.00269 0.00267 1.89621 A3 1.91911 -0.00062 0.00000 -0.00393 -0.00394 1.91517 A4 1.90328 0.00051 0.00000 0.00332 0.00331 1.90659 A5 1.91836 -0.00015 0.00000 -0.00040 -0.00040 1.91795 A6 1.93157 -0.00078 0.00000 -0.00517 -0.00518 1.92639 A7 1.91894 0.00045 0.00000 0.00531 0.00528 1.92422 A8 1.95553 -0.00078 0.00000 -0.00450 -0.00450 1.95103 A9 1.82464 0.00098 0.00000 0.00589 0.00587 1.83050 A10 1.89869 -0.00008 0.00000 -0.00446 -0.00445 1.89424 A11 1.89268 -0.00007 0.00000 0.00225 0.00221 1.89489 A12 1.97158 -0.00043 0.00000 -0.00368 -0.00367 1.96791 A13 2.14478 -0.00139 0.00000 -0.00551 -0.00553 2.13925 A14 2.09348 0.00072 0.00000 0.00278 0.00277 2.09625 A15 2.04480 0.00067 0.00000 0.00258 0.00256 2.04736 A16 1.90093 0.00071 0.00000 0.00205 0.00208 1.90301 A17 1.90632 0.00059 0.00000 -0.00176 -0.00178 1.90454 A18 1.96695 -0.00297 0.00000 -0.01512 -0.01513 1.95182 A19 1.87390 -0.00025 0.00000 0.00510 0.00507 1.87897 A20 1.90313 0.00112 0.00000 0.00737 0.00735 1.91049 A21 1.91029 0.00092 0.00000 0.00332 0.00325 1.91354 A22 1.94022 -0.00085 0.00000 -0.00588 -0.00589 1.93433 A23 1.92081 0.00018 0.00000 0.00227 0.00228 1.92309 A24 1.93073 -0.00058 0.00000 -0.00405 -0.00407 1.92666 A25 1.89237 0.00045 0.00000 0.00371 0.00371 1.89608 A26 1.88942 0.00049 0.00000 0.00075 0.00072 1.89014 A27 1.88896 0.00036 0.00000 0.00358 0.00358 1.89254 A28 1.88697 -0.00426 0.00000 -0.01677 -0.01677 1.87020 A29 1.73609 -0.00075 0.00000 -0.00458 -0.00458 1.73152 A30 1.97598 -0.00347 0.00000 -0.01368 -0.01368 1.96230 A31 1.75001 -0.00142 0.00000 -0.00869 -0.00869 1.74132 D1 -1.03259 0.00021 0.00000 -0.00037 -0.00035 -1.03294 D2 1.08105 -0.00010 0.00000 -0.00537 -0.00536 1.07569 D3 -3.06103 -0.00044 0.00000 -0.00860 -0.00861 -3.06964 D4 1.05558 0.00033 0.00000 0.00156 0.00157 1.05715 D5 -3.11396 0.00001 0.00000 -0.00344 -0.00344 -3.11740 D6 -0.97286 -0.00032 0.00000 -0.00668 -0.00669 -0.97955 D7 -3.12428 0.00036 0.00000 0.00211 0.00211 -3.12216 D8 -1.01064 0.00004 0.00000 -0.00289 -0.00290 -1.01354 D9 1.13046 -0.00029 0.00000 -0.00613 -0.00615 1.12432 D10 -1.87919 -0.00018 0.00000 -0.03182 -0.03182 -1.91101 D11 1.28044 -0.00005 0.00000 -0.02165 -0.02166 1.25878 D12 0.24609 -0.00018 0.00000 -0.03113 -0.03112 0.21497 D13 -2.87747 -0.00005 0.00000 -0.02096 -0.02096 -2.89843 D14 2.34865 -0.00060 0.00000 -0.03374 -0.03374 2.31491 D15 -0.77491 -0.00047 0.00000 -0.02357 -0.02358 -0.79849 D16 3.03281 0.00047 0.00000 0.00182 0.00183 3.03465 D17 0.98623 -0.00052 0.00000 -0.00833 -0.00833 0.97790 D18 -1.11975 -0.00009 0.00000 -0.00191 -0.00191 -1.12167 D19 2.48638 0.00032 0.00000 0.01599 0.01598 2.50237 D20 0.44473 -0.00011 0.00000 0.00971 0.00973 0.45446 D21 -1.68248 0.00030 0.00000 0.01687 0.01685 -1.66562 D22 -0.67277 0.00020 0.00000 0.00610 0.00609 -0.66668 D23 -2.71442 -0.00024 0.00000 -0.00018 -0.00016 -2.71458 D24 1.44156 0.00017 0.00000 0.00698 0.00697 1.44852 D25 1.21951 0.00090 0.00000 0.02777 0.02775 1.24726 D26 -1.90506 0.00105 0.00000 0.03745 0.03747 -1.86759 D27 1.05221 -0.00027 0.00000 -0.00568 -0.00567 1.04654 D28 -3.13410 -0.00013 0.00000 -0.00335 -0.00334 -3.13744 D29 -1.04756 0.00006 0.00000 -0.00002 -0.00002 -1.04757 D30 -3.11791 -0.00054 0.00000 -0.00786 -0.00787 -3.12578 D31 -1.02103 -0.00040 0.00000 -0.00553 -0.00555 -1.02658 D32 1.06551 -0.00021 0.00000 -0.00220 -0.00222 1.06329 D33 -1.07275 0.00033 0.00000 0.00440 0.00442 -1.06834 D34 1.02412 0.00047 0.00000 0.00673 0.00674 1.03087 D35 3.11067 0.00066 0.00000 0.01006 0.01006 3.12073 D36 1.54378 -0.00125 0.00000 -0.12933 -0.12933 1.41446 D37 -2.00120 0.00162 0.00000 0.26911 0.26911 -1.73209 Item Value Threshold Converged? Maximum Force 0.017471 0.000450 NO RMS Force 0.003660 0.000300 NO Maximum Displacement 0.409242 0.001800 NO RMS Displacement 0.076089 0.001200 NO Predicted change in Energy=-2.061555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866042 -1.627478 0.336686 2 1 0 1.419132 -2.612276 0.465862 3 1 0 2.779499 -1.727976 -0.247227 4 1 0 2.110241 -1.224466 1.318467 5 6 0 0.888163 -0.709736 -0.384914 6 1 0 0.629182 -1.126077 -1.361984 7 6 0 -0.378134 -0.514109 0.402099 8 1 0 0.192815 1.696705 -0.693698 9 6 0 -1.680647 -1.095650 -0.019229 10 1 0 -2.234027 -1.409166 0.867700 11 1 0 -1.496053 -1.984323 -0.625608 12 6 0 -2.522481 -0.091082 -0.818881 13 1 0 -1.996529 0.225102 -1.719288 14 1 0 -3.470698 -0.542594 -1.109841 15 1 0 -2.731935 0.792385 -0.217156 16 8 0 1.603330 0.500578 -0.584297 17 8 0 0.780172 1.349195 -1.386657 18 1 0 0.726966 1.782585 1.373374 19 8 0 -0.369987 0.224177 1.498627 20 8 0 -0.216698 1.679912 1.204198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089148 0.000000 3 H 1.088788 1.772310 0.000000 4 H 1.089011 1.769346 1.775620 0.000000 5 C 1.522893 2.150676 2.152423 2.158687 0.000000 6 H 2.160256 2.484719 2.495762 3.063990 1.093196 7 C 2.506031 2.763428 3.444669 2.745241 1.503718 8 H 3.861550 4.627716 4.314941 4.032192 2.523849 9 C 3.603959 3.484839 4.510513 4.022047 2.623250 10 H 4.140072 3.867107 5.145886 4.371495 3.436032 11 H 3.515257 3.175521 4.299911 4.166794 2.714220 12 C 4.791136 4.852143 5.578280 5.226369 3.493359 13 H 4.751688 4.948973 5.365811 5.309875 3.312994 14 H 5.634732 5.538669 6.419828 6.124419 4.421891 15 H 5.225311 5.411986 6.060449 5.465575 3.922961 16 O 2.333634 3.290383 2.542330 2.617871 1.419886 17 O 3.606882 4.419655 3.842472 3.963649 2.292236 18 H 3.741757 4.540648 4.377588 3.310411 3.054378 19 O 3.127069 3.508991 4.096117 2.877944 2.450074 20 O 4.003650 4.652308 4.764193 3.723321 3.075128 6 7 8 9 10 6 H 0.000000 7 C 2.121598 0.000000 8 H 2.933449 2.532677 0.000000 9 C 2.671934 1.487363 3.429580 0.000000 10 H 3.640000 2.112404 4.239571 1.091405 0.000000 11 H 2.407376 2.113635 4.050541 1.091563 1.762209 12 C 3.361422 2.503591 3.253412 1.535344 2.159885 13 H 2.974510 2.768739 2.830315 2.175859 3.069160 14 H 4.148861 3.442488 4.313811 2.167853 2.488166 15 H 4.035870 2.762388 3.098234 2.170036 2.504327 16 O 2.049333 2.434906 1.852631 3.694828 4.525564 17 O 2.479995 2.830763 0.972597 3.728640 4.666484 18 H 3.994004 2.727532 2.136698 4.002522 4.382974 19 O 3.317322 1.321934 2.700254 2.400763 2.557445 20 O 3.895431 2.341614 1.941646 3.368036 3.704761 11 12 13 14 15 11 H 0.000000 12 C 2.162237 0.000000 13 H 2.515585 1.089647 0.000000 14 H 2.492445 1.089787 1.770298 0.000000 15 H 3.066650 1.089247 1.766078 1.767718 0.000000 16 O 3.972734 4.174615 3.784585 5.206742 4.360559 17 O 4.107643 3.647504 3.014017 4.661050 3.743350 18 H 4.809089 4.344597 4.405422 5.403073 3.933737 19 O 3.264640 3.178595 3.605637 4.123888 2.974151 20 O 4.290869 3.542020 3.719011 4.569773 3.022312 16 17 18 19 20 16 O 0.000000 17 O 1.428818 0.000000 18 H 2.498807 2.794357 0.000000 19 O 2.882525 3.303542 1.909877 0.000000 20 O 2.811058 2.795649 0.964191 1.493101 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 6 0 -1.926640 1.566203 0.298965 2 1 0 -1.511537 2.565866 0.419824 3 1 0 -2.840310 1.631930 -0.289546 4 1 0 -2.162208 1.165623 1.283845 5 6 0 -0.917260 0.672530 -0.409345 6 1 0 -0.667358 1.086947 -1.389593 7 6 0 0.351202 0.524910 0.384619 8 1 0 -0.145123 -1.713770 -0.690753 9 6 0 1.636532 1.142971 -0.037490 10 1 0 2.175968 1.482731 0.848364 11 1 0 1.426618 2.019209 -0.653650 12 6 0 2.513005 0.157440 -0.823495 13 1 0 2.001124 -0.184257 -1.722690 14 1 0 3.447757 0.635682 -1.115314 15 1 0 2.747622 -0.712858 -0.211944 16 8 0 -1.593080 -0.561696 -0.599161 17 8 0 -0.740175 -1.391979 -1.389543 18 1 0 -0.685120 -1.795581 1.374965 19 8 0 0.361642 -0.202155 1.488601 20 8 0 0.255555 -1.664901 1.208473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8076118 1.3187509 1.1923133 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 516.3510773291 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 = 516.3388913402 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.57D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.008830 0.001711 -0.017822 Ang= 2.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848135137 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7651 S= 0.5075 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7651, after 0.7501 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 6 -0.000509505 -0.000873353 -0.000037634 2 1 0.000261878 -0.000027603 0.000213251 3 1 0.000071659 -0.000164356 0.000144618 4 1 0.000031435 -0.000071961 0.000097767 5 6 0.003644224 -0.001117066 0.001175275 6 1 -0.000022269 -0.000054157 -0.000184995 7 6 -0.002403225 -0.000396518 0.002291572 8 1 -0.001236565 0.003941240 -0.002821401 9 6 -0.000065906 -0.000907046 -0.000603778 10 1 0.000081741 0.000000533 -0.000102204 11 1 -0.000272701 -0.000212410 0.000060536 12 6 -0.000295392 -0.000077547 -0.000022091 13 1 -0.000059002 0.000015324 -0.000225989 14 1 -0.000024261 0.000435315 -0.000230035 15 1 -0.000132420 0.000108352 -0.000072011 16 8 -0.003648637 0.001490662 -0.003226939 17 8 0.002038238 -0.001379709 0.003529618 18 1 0.000867212 0.000975084 0.001444965 19 8 -0.001322183 -0.025948141 0.004767298 20 8 0.002995678 0.024263356 -0.006197824 ------------------------------------------------------------------- Cartesian Forces: Max 0.025948141 RMS 0.004894304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025939146 RMS 0.003182699 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-2.06D-03 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7496D-01 Trust test= 5.90D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00299 0.00308 0.00528 0.00761 Eigenvalues --- 0.00781 0.00929 0.01258 0.02764 0.04186 Eigenvalues --- 0.04915 0.05386 0.05496 0.05558 0.05573 Eigenvalues --- 0.05625 0.05699 0.07833 0.09277 0.12748 Eigenvalues --- 0.15009 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16267 0.17151 0.19580 Eigenvalues --- 0.21719 0.23943 0.24993 0.24997 0.25374 Eigenvalues --- 0.28153 0.29370 0.31126 0.32853 0.33725 Eigenvalues --- 0.33907 0.33949 0.34024 0.34165 0.34222 Eigenvalues --- 0.34233 0.34237 0.34285 0.37019 0.41221 Eigenvalues --- 0.49640 0.51928 0.588531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.20400131D-03 EMin= 2.29999369D-03 Quartic linear search produced a step of -0.26259. Iteration 1 RMS(Cart)= 0.10422581 RMS(Int)= 0.00946880 Iteration 2 RMS(Cart)= 0.01390870 RMS(Int)= 0.00041709 Iteration 3 RMS(Cart)= 0.00044338 RMS(Int)= 0.00000800 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000799 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 -0.00006 0.00299 -0.01138 -0.00840 2.04979 R2 2.05751 0.00000 0.00308 -0.01163 -0.00855 2.04896 R3 2.05793 0.00007 0.00276 -0.01026 -0.00750 2.05044 R4 2.87785 0.00079 0.00615 -0.02114 -0.01498 2.86287 R5 2.06584 0.00019 0.00243 -0.00875 -0.00632 2.05952 R6 2.84161 0.00088 0.00580 -0.01973 -0.01392 2.82769 R7 2.68320 0.00237 0.00657 -0.02035 -0.01378 2.66942 R8 2.81071 0.00126 0.00597 -0.01959 -0.01362 2.79709 R9 2.49809 -0.00037 0.00408 -0.01586 -0.01178 2.48631 R10 1.83794 0.00015 0.00574 -0.02143 -0.01569 1.82225 R11 2.06246 -0.00013 0.00310 -0.01198 -0.00887 2.05358 R12 2.06276 0.00009 0.00306 -0.01132 -0.00827 2.05449 R13 2.90138 0.00088 0.00621 -0.02104 -0.01482 2.88656 R14 2.05913 0.00016 0.00277 -0.01009 -0.00732 2.05182 R15 2.05940 -0.00010 0.00329 -0.01262 -0.00933 2.05007 R16 2.05838 0.00007 0.00291 -0.01082 -0.00791 2.05047 R17 2.70007 0.00066 0.01200 -0.04394 -0.03194 2.66814 R18 1.82206 0.00121 0.00590 -0.02052 -0.01462 1.80744 R19 2.82155 0.02594 0.00000 0.00000 0.00000 2.82155 A1 1.90117 -0.00027 -0.00099 0.00281 0.00183 1.90300 A2 1.89621 -0.00025 -0.00070 0.00115 0.00045 1.89666 A3 1.91517 0.00040 0.00103 -0.00199 -0.00096 1.91422 A4 1.90659 -0.00014 -0.00087 0.00255 0.00168 1.90827 A5 1.91795 0.00026 0.00011 0.00097 0.00107 1.91903 A6 1.92639 -0.00001 0.00136 -0.00536 -0.00400 1.92239 A7 1.92422 0.00005 -0.00139 0.00369 0.00229 1.92651 A8 1.95103 -0.00166 0.00118 -0.00868 -0.00751 1.94352 A9 1.83050 0.00174 -0.00154 0.01467 0.01313 1.84364 A10 1.89424 0.00065 0.00117 -0.00378 -0.00262 1.89162 A11 1.89489 -0.00107 -0.00058 -0.00525 -0.00585 1.88904 A12 1.96791 0.00029 0.00096 -0.00007 0.00091 1.96882 A13 2.13925 0.00003 0.00145 -0.00537 -0.00392 2.13533 A14 2.09625 -0.00210 -0.00073 -0.00357 -0.00430 2.09195 A15 2.04736 0.00207 -0.00067 0.00875 0.00807 2.05544 A16 1.90301 0.00001 -0.00055 0.00175 0.00121 1.90422 A17 1.90454 0.00032 0.00047 0.00033 0.00079 1.90533 A18 1.95182 -0.00033 0.00397 -0.01592 -0.01195 1.93987 A19 1.87897 -0.00013 -0.00133 0.00390 0.00256 1.88153 A20 1.91049 0.00021 -0.00193 0.00791 0.00598 1.91646 A21 1.91354 -0.00007 -0.00085 0.00274 0.00188 1.91542 A22 1.93433 0.00000 0.00155 -0.00603 -0.00448 1.92985 A23 1.92309 0.00063 -0.00060 0.00527 0.00467 1.92776 A24 1.92666 0.00012 0.00107 -0.00334 -0.00228 1.92439 A25 1.89608 -0.00036 -0.00097 0.00180 0.00083 1.89692 A26 1.89014 -0.00009 -0.00019 0.00015 -0.00004 1.89010 A27 1.89254 -0.00034 -0.00094 0.00230 0.00136 1.89390 A28 1.87020 0.00833 0.00440 0.00844 0.01285 1.88304 A29 1.73152 0.00859 0.00120 0.03561 0.03681 1.76833 A30 1.96230 0.00113 0.00359 -0.01015 -0.00656 1.95574 A31 1.74132 0.00102 0.00228 -0.00384 -0.00156 1.73976 D1 -1.03294 -0.00007 0.00009 -0.00300 -0.00290 -1.03584 D2 1.07569 -0.00032 0.00141 -0.01106 -0.00964 1.06605 D3 -3.06964 0.00021 0.00226 -0.00665 -0.00440 -3.07404 D4 1.05715 0.00001 -0.00041 -0.00018 -0.00058 1.05657 D5 -3.11740 -0.00024 0.00090 -0.00823 -0.00732 -3.12473 D6 -0.97955 0.00028 0.00176 -0.00383 -0.00209 -0.98163 D7 -3.12216 0.00000 -0.00056 0.00019 -0.00036 -3.12252 D8 -1.01354 -0.00025 0.00076 -0.00787 -0.00710 -1.02064 D9 1.12432 0.00027 0.00161 -0.00347 -0.00187 1.12245 D10 -1.91101 -0.00022 0.00836 -0.10733 -0.09897 -2.00998 D11 1.25878 -0.00027 0.00569 -0.09909 -0.09342 1.16536 D12 0.21497 -0.00079 0.00817 -0.11084 -0.10265 0.11232 D13 -2.89843 -0.00084 0.00550 -0.10260 -0.09709 -2.99552 D14 2.31491 -0.00149 0.00886 -0.12006 -0.11118 2.20372 D15 -0.79849 -0.00154 0.00619 -0.11181 -0.10563 -0.90412 D16 3.03465 -0.00091 -0.00048 -0.06612 -0.06663 2.96801 D17 0.97790 -0.00136 0.00219 -0.07552 -0.07331 0.90459 D18 -1.12167 -0.00164 0.00050 -0.06714 -0.06663 -1.18830 D19 2.50237 0.00012 -0.00420 0.02364 0.01945 2.52182 D20 0.45446 0.00009 -0.00256 0.01778 0.01523 0.46969 D21 -1.66562 0.00017 -0.00443 0.02448 0.02006 -1.64556 D22 -0.66668 0.00010 -0.00160 0.01544 0.01383 -0.65285 D23 -2.71458 0.00008 0.00004 0.00958 0.00961 -2.70497 D24 1.44852 0.00016 -0.00183 0.01627 0.01444 1.46296 D25 1.24726 -0.00157 -0.00729 -0.01434 -0.02163 1.22563 D26 -1.86759 -0.00159 -0.00984 -0.00631 -0.01615 -1.88374 D27 1.04654 0.00008 0.00149 -0.00315 -0.00166 1.04488 D28 -3.13744 0.00005 0.00088 -0.00135 -0.00047 -3.13791 D29 -1.04757 0.00011 0.00000 0.00275 0.00276 -1.04482 D30 -3.12578 0.00002 0.00207 -0.00597 -0.00390 -3.12969 D31 -1.02658 -0.00002 0.00146 -0.00416 -0.00271 -1.02929 D32 1.06329 0.00005 0.00058 -0.00007 0.00051 1.06380 D33 -1.06834 -0.00006 -0.00116 0.00505 0.00390 -1.06444 D34 1.03087 -0.00010 -0.00177 0.00686 0.00509 1.03595 D35 3.12073 -0.00003 -0.00264 0.01095 0.00831 3.12904 D36 1.41446 0.00322 0.03396 0.17867 0.21263 1.62708 D37 -1.73209 -0.00256 -0.07066 -0.19034 -0.26101 -1.99310 Item Value Threshold Converged? Maximum Force 0.008591 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.566329 0.001800 NO RMS Displacement 0.111987 0.001200 NO Predicted change in Energy=-1.525190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878564 -1.576430 0.357167 2 1 0 1.465942 -2.562376 0.542198 3 1 0 2.783298 -1.676595 -0.231947 4 1 0 2.119291 -1.116241 1.309845 5 6 0 0.866452 -0.731759 -0.389343 6 1 0 0.607335 -1.200399 -1.338561 7 6 0 -0.387866 -0.553678 0.406921 8 1 0 0.192363 1.763553 -0.941455 9 6 0 -1.690657 -1.099868 -0.034980 10 1 0 -2.253592 -1.425381 0.835698 11 1 0 -1.518199 -1.969932 -0.663651 12 6 0 -2.492397 -0.054921 -0.808646 13 1 0 -1.945968 0.270493 -1.688662 14 1 0 -3.445825 -0.465559 -1.123690 15 1 0 -2.680252 0.812421 -0.184316 16 8 0 1.519102 0.490653 -0.663533 17 8 0 0.706944 1.225651 -1.554423 18 1 0 0.698096 1.715638 1.673063 19 8 0 -0.361598 0.141070 1.523925 20 8 0 -0.162680 1.599366 1.272622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084705 0.000000 3 H 1.084265 1.766164 0.000000 4 H 1.085044 1.762798 1.769752 0.000000 5 C 1.514964 2.139701 2.142845 2.145850 0.000000 6 H 2.152421 2.475772 2.487202 3.050762 1.089854 7 C 2.487007 2.736745 3.424233 2.723525 1.496350 8 H 3.960452 4.747304 4.364741 4.132144 2.643067 9 C 3.622186 3.526497 4.515271 4.040362 2.607658 10 H 4.162514 3.900492 5.154923 4.409365 3.422939 11 H 3.568601 3.272638 4.333046 4.225495 2.700903 12 C 4.772778 4.876532 5.549357 5.184793 3.451926 13 H 4.714190 4.964173 5.317812 5.238359 3.256140 14 H 5.637028 5.594397 6.408103 6.108682 4.382449 15 H 5.175193 5.395184 6.003986 5.384038 3.873711 16 O 2.333211 3.282926 2.545864 2.614680 1.412594 17 O 3.588666 4.395572 3.805683 3.960204 2.283486 18 H 3.736683 4.491085 4.414110 3.189241 3.204935 19 O 3.054416 3.407684 4.034521 2.789529 2.435268 20 O 3.884639 4.528359 4.655581 3.547295 3.042266 6 7 8 9 10 6 H 0.000000 7 C 2.110777 0.000000 8 H 3.019090 2.743054 0.000000 9 C 2.643897 1.480156 3.544945 0.000000 10 H 3.600406 2.103485 4.394345 1.086709 0.000000 11 H 2.359148 2.104650 4.116079 1.087189 1.756527 12 C 3.346830 2.481010 3.245370 1.527501 2.153846 13 H 2.967397 2.738322 2.712933 2.162807 3.056634 14 H 4.124835 3.420767 4.270663 2.160614 2.486338 15 H 4.023922 2.733280 3.119267 2.158344 2.496042 16 O 2.036329 2.423433 1.859503 3.636947 4.489109 17 O 2.437670 2.865570 0.964294 3.669501 4.637395 18 H 4.193016 2.816420 2.663412 4.068245 4.390859 19 O 3.306387 1.315699 3.002903 2.395102 2.550896 20 O 3.905110 2.331469 2.248366 3.366066 3.702960 11 12 13 14 15 11 H 0.000000 12 C 2.153451 0.000000 13 H 2.500627 1.085776 0.000000 14 H 2.488074 1.084850 1.763672 0.000000 15 H 3.053132 1.085062 1.759522 1.761181 0.000000 16 O 3.908922 4.051029 3.620230 5.077064 4.238839 17 O 3.994557 3.525881 2.822816 4.504577 3.677098 18 H 4.894447 4.412822 4.514500 5.454496 3.959658 19 O 3.252621 3.165376 3.584369 4.109784 2.957188 20 O 4.280943 3.534958 3.703407 4.559086 3.013324 16 17 18 19 20 16 O 0.000000 17 O 1.411916 0.000000 18 H 2.763027 3.264480 0.000000 19 O 2.905893 3.434287 1.903800 0.000000 20 O 2.793982 2.981291 0.956455 1.493101 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 6 0 -1.965995 1.493709 0.123292 2 1 0 -1.598984 2.513766 0.160324 3 1 0 -2.870063 1.464675 -0.474577 4 1 0 -2.192797 1.169268 1.133549 5 6 0 -0.912000 0.594297 -0.489299 6 1 0 -0.667226 0.928428 -1.497379 7 6 0 0.343287 0.592779 0.325142 8 1 0 -0.123623 -1.922318 -0.665124 9 6 0 1.623603 1.125668 -0.192239 10 1 0 2.165271 1.601538 0.620829 11 1 0 1.417091 1.884398 -0.943013 12 6 0 2.476546 0.014893 -0.802097 13 1 0 1.951430 -0.461517 -1.624408 14 1 0 3.412980 0.416903 -1.174090 15 1 0 2.698350 -0.741097 -0.056013 16 8 0 -1.507637 -0.683392 -0.579564 17 8 0 -0.657243 -1.504840 -1.351291 18 1 0 -0.649627 -1.510669 1.913175 19 8 0 0.339990 0.070599 1.532777 20 8 0 0.207958 -1.416298 1.500320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7861464 1.2995237 1.2450496 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 517.2308793824 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 = 517.2185968443 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997720 0.066603 0.008419 -0.006889 Ang= 7.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 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) = -497.847010206 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 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 6 0.000946838 0.000315724 -0.000220090 2 1 -0.000738652 -0.002612508 0.000776520 3 1 0.002850014 -0.000554731 -0.001186415 4 1 0.001092024 0.000612158 0.002627703 5 6 -0.000898155 -0.001631931 -0.000234476 6 1 -0.000180189 -0.001594985 -0.002029673 7 6 0.000358678 -0.001007215 0.001397299 8 1 -0.001905824 0.002077178 0.003830732 9 6 -0.000804352 -0.000827443 0.000237513 10 1 -0.002026061 -0.000978998 0.002169584 11 1 -0.000023894 -0.002543953 -0.001403863 12 6 -0.001007838 0.000415869 -0.000785168 13 1 0.000869539 0.000815840 -0.002480233 14 1 -0.003078352 -0.000731389 -0.001188900 15 1 -0.000886716 0.002527557 0.001487959 16 8 0.007557606 0.000447357 -0.000655755 17 8 -0.000987238 0.002587382 -0.003519886 18 1 0.006582416 0.001470879 0.001062929 19 8 -0.003832845 -0.023761206 0.007235987 20 8 -0.003886999 0.024974415 -0.007121768 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974415 RMS 0.005096866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027213298 RMS 0.003856092 Search for a local minimum. Step number 3 out of a maximum of 97 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= 1.12D-03 DEPred=-1.53D-03 R=-7.38D-01 Trust test=-7.38D-01 RLast= 4.45D-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 -0.69870. Iteration 1 RMS(Cart)= 0.07785693 RMS(Int)= 0.00409452 Iteration 2 RMS(Cart)= 0.00419324 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04979 0.00279 0.00587 0.00000 0.00587 2.05566 R2 2.04896 0.00307 0.00597 0.00000 0.00597 2.05494 R3 2.05044 0.00281 0.00524 0.00000 0.00524 2.05567 R4 2.86287 0.00501 0.01047 0.00000 0.01047 2.87334 R5 2.05952 0.00250 0.00441 0.00000 0.00441 2.06394 R6 2.82769 0.00685 0.00973 0.00000 0.00973 2.83742 R7 2.66942 0.00664 0.00963 0.00000 0.00963 2.67904 R8 2.79709 0.00720 0.00951 0.00000 0.00951 2.80660 R9 2.48631 0.00239 0.00823 0.00000 0.00823 2.49454 R10 1.82225 0.00461 0.01096 0.00000 0.01096 1.83321 R11 2.05358 0.00308 0.00620 0.00000 0.00620 2.05978 R12 2.05449 0.00284 0.00578 0.00000 0.00578 2.06026 R13 2.88656 0.00573 0.01036 0.00000 0.01036 2.89691 R14 2.05182 0.00269 0.00511 0.00000 0.00511 2.05693 R15 2.05007 0.00333 0.00652 0.00000 0.00652 2.05659 R16 2.05047 0.00303 0.00553 0.00000 0.00553 2.05600 R17 2.66814 0.00390 0.02232 0.00000 0.02232 2.69045 R18 1.80744 0.00655 0.01021 0.00000 0.01021 1.81765 R19 2.82155 0.02721 0.00000 0.00000 0.00000 2.82155 A1 1.90300 -0.00047 -0.00128 0.00000 -0.00128 1.90172 A2 1.89666 -0.00065 -0.00031 0.00000 -0.00031 1.89635 A3 1.91422 0.00032 0.00067 0.00000 0.00067 1.91489 A4 1.90827 -0.00074 -0.00117 0.00000 -0.00117 1.90710 A5 1.91903 0.00065 -0.00075 0.00000 -0.00075 1.91828 A6 1.92239 0.00086 0.00280 0.00000 0.00280 1.92519 A7 1.92651 -0.00046 -0.00160 0.00000 -0.00160 1.92491 A8 1.94352 0.00316 0.00525 0.00000 0.00525 1.94877 A9 1.84364 -0.00306 -0.00918 0.00000 -0.00918 1.83446 A10 1.89162 -0.00155 0.00183 0.00000 0.00183 1.89345 A11 1.88904 0.00187 0.00409 0.00000 0.00409 1.89314 A12 1.96882 0.00003 -0.00064 0.00000 -0.00064 1.96818 A13 2.13533 0.00228 0.00274 0.00000 0.00274 2.13807 A14 2.09195 -0.00150 0.00300 0.00000 0.00300 2.09495 A15 2.05544 -0.00080 -0.00564 0.00000 -0.00564 2.04980 A16 1.90422 -0.00052 -0.00085 0.00000 -0.00085 1.90337 A17 1.90533 -0.00045 -0.00055 0.00000 -0.00055 1.90478 A18 1.93987 0.00245 0.00835 0.00000 0.00835 1.94822 A19 1.88153 0.00015 -0.00179 0.00000 -0.00178 1.87974 A20 1.91646 -0.00096 -0.00418 0.00000 -0.00417 1.91229 A21 1.91542 -0.00072 -0.00131 0.00000 -0.00131 1.91412 A22 1.92985 0.00043 0.00313 0.00000 0.00313 1.93298 A23 1.92776 0.00059 -0.00327 0.00000 -0.00327 1.92449 A24 1.92439 0.00041 0.00159 0.00000 0.00159 1.92598 A25 1.89692 -0.00062 -0.00058 0.00000 -0.00058 1.89633 A26 1.89010 -0.00029 0.00003 0.00000 0.00003 1.89013 A27 1.89390 -0.00058 -0.00095 0.00000 -0.00095 1.89295 A28 1.88304 0.00416 -0.00897 0.00000 -0.00897 1.87407 A29 1.76833 -0.00212 -0.02572 0.00000 -0.02572 1.74261 A30 1.95574 -0.00533 0.00458 0.00000 0.00458 1.96032 A31 1.73976 0.00190 0.00109 0.00000 0.00109 1.74085 D1 -1.03584 0.00012 0.00203 0.00000 0.00202 -1.03381 D2 1.06605 -0.00006 0.00674 0.00000 0.00673 1.07278 D3 -3.07404 -0.00015 0.00308 0.00000 0.00308 -3.07096 D4 1.05657 0.00014 0.00041 0.00000 0.00040 1.05698 D5 -3.12473 -0.00004 0.00512 0.00000 0.00512 -3.11961 D6 -0.98163 -0.00013 0.00146 0.00000 0.00146 -0.98017 D7 -3.12252 0.00018 0.00025 0.00000 0.00025 -3.12227 D8 -1.02064 0.00000 0.00496 0.00000 0.00496 -1.01568 D9 1.12245 -0.00008 0.00130 0.00000 0.00131 1.12376 D10 -2.00998 0.00069 0.06915 0.00000 0.06915 -1.94083 D11 1.16536 0.00158 0.06527 0.00000 0.06528 1.23064 D12 0.11232 0.00108 0.07172 0.00000 0.07171 0.18404 D13 -2.99552 0.00197 0.06784 0.00000 0.06784 -2.92769 D14 2.20372 0.00239 0.07768 0.00000 0.07768 2.28141 D15 -0.90412 0.00329 0.07380 0.00000 0.07381 -0.83032 D16 2.96801 0.00266 0.04656 0.00000 0.04656 3.01457 D17 0.90459 0.00387 0.05122 0.00000 0.05122 0.95581 D18 -1.18830 0.00453 0.04655 0.00000 0.04655 -1.14174 D19 2.52182 0.00044 -0.01359 0.00000 -0.01359 2.50823 D20 0.46969 0.00082 -0.01064 0.00000 -0.01065 0.45905 D21 -1.64556 0.00045 -0.01402 0.00000 -0.01402 -1.65958 D22 -0.65285 -0.00046 -0.00966 0.00000 -0.00966 -0.66251 D23 -2.70497 -0.00007 -0.00671 0.00000 -0.00671 -2.71169 D24 1.46296 -0.00044 -0.01009 0.00000 -0.01009 1.45287 D25 1.22563 0.00215 0.01511 0.00000 0.01511 1.24075 D26 -1.88374 0.00294 0.01128 0.00000 0.01128 -1.87246 D27 1.04488 0.00023 0.00116 0.00000 0.00116 1.04604 D28 -3.13791 0.00012 0.00033 0.00000 0.00033 -3.13758 D29 -1.04482 0.00004 -0.00193 0.00000 -0.00193 -1.04674 D30 -3.12969 0.00052 0.00273 0.00000 0.00273 -3.12696 D31 -1.02929 0.00041 0.00190 0.00000 0.00190 -1.02739 D32 1.06380 0.00034 -0.00036 0.00000 -0.00035 1.06344 D33 -1.06444 -0.00031 -0.00272 0.00000 -0.00272 -1.06717 D34 1.03595 -0.00042 -0.00355 0.00000 -0.00355 1.03240 D35 3.12904 -0.00050 -0.00581 0.00000 -0.00581 3.12324 D36 1.62708 -0.00001 -0.14856 0.00000 -0.14856 1.47852 D37 -1.99310 0.00290 0.18237 0.00000 0.18237 -1.81073 Item Value Threshold Converged? Maximum Force 0.007198 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.391689 0.001800 NO RMS Displacement 0.078316 0.001200 NO Predicted change in Energy=-1.464970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869912 -1.612452 0.343052 2 1 0 1.433265 -2.597970 0.489420 3 1 0 2.780628 -1.712938 -0.242602 4 1 0 2.113513 -1.191818 1.316226 5 6 0 0.881361 -0.716648 -0.386493 6 1 0 0.621928 -1.149091 -1.355289 7 6 0 -0.381309 -0.526239 0.403383 8 1 0 0.191529 1.720355 -0.764652 9 6 0 -1.683900 -1.097409 -0.024186 10 1 0 -2.240125 -1.414548 0.857922 11 1 0 -1.502893 -1.980631 -0.637204 12 6 0 -2.513837 -0.080697 -0.816355 13 1 0 -1.981713 0.238353 -1.710693 14 1 0 -3.463714 -0.520159 -1.114689 15 1 0 -2.716853 0.798119 -0.207930 16 8 0 1.577840 0.497974 -0.608870 17 8 0 0.757152 1.312810 -1.439235 18 1 0 0.724065 1.763515 1.465790 19 8 0 -0.367694 0.199207 1.506147 20 8 0 -0.200805 1.655973 1.224489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087809 0.000000 3 H 1.087425 1.770459 0.000000 4 H 1.087816 1.767374 1.773853 0.000000 5 C 1.520504 2.147369 2.149538 2.154818 0.000000 6 H 2.157899 2.482029 2.493187 3.060008 1.092189 7 C 2.500298 2.755385 3.438516 2.738689 1.501498 8 H 3.892503 4.665033 4.331682 4.062614 2.560832 9 C 3.609669 3.497455 4.512050 4.028147 2.618551 10 H 4.146885 3.876864 5.148607 4.383357 3.432100 11 H 3.531610 3.204904 4.309980 4.185273 2.710198 12 C 4.786204 4.860178 5.569988 5.214870 3.480889 13 H 4.741135 4.954523 5.351890 5.289472 3.295865 14 H 5.636104 5.556155 6.416780 6.120942 4.410051 15 H 5.210839 5.407697 6.043915 5.441997 3.908139 16 O 2.333529 3.288162 2.543420 2.616933 1.417689 17 O 3.601658 4.412600 3.831650 3.963009 2.289627 18 H 3.737734 4.525352 4.385633 3.269086 3.099501 19 O 3.105121 3.478704 4.077542 2.850861 2.445611 20 O 3.968299 4.615901 4.731898 3.670749 3.065237 6 7 8 9 10 6 H 0.000000 7 C 2.118338 0.000000 8 H 2.961050 2.596081 0.000000 9 C 2.662959 1.485191 3.464870 0.000000 10 H 3.627688 2.109715 4.286410 1.089990 0.000000 11 H 2.392064 2.110930 4.072420 1.090245 1.760501 12 C 3.356329 2.496787 3.250457 1.532981 2.158073 13 H 2.971576 2.759567 2.795408 2.171926 3.065394 14 H 4.140763 3.435956 4.301538 2.165676 2.487628 15 H 4.031813 2.753615 3.101475 2.166513 2.501840 16 O 2.045418 2.431447 1.854816 3.677778 4.515095 17 O 2.467040 2.841379 0.970095 3.710829 4.658227 18 H 4.056130 2.755637 2.293541 4.025321 4.388167 19 O 3.314374 1.320055 2.789830 2.399068 2.555464 20 O 3.898785 2.338557 2.028485 3.367473 3.704227 11 12 13 14 15 11 H 0.000000 12 C 2.159595 0.000000 13 H 2.511083 1.088481 0.000000 14 H 2.491141 1.088299 1.768301 0.000000 15 H 3.062584 1.087986 1.764105 1.765749 0.000000 16 O 3.954137 4.137600 3.735216 5.168144 4.323798 17 O 4.074040 3.609599 2.954577 4.613113 3.721522 18 H 4.837411 4.369590 4.442679 5.423240 3.946295 19 O 3.261030 3.174632 3.599256 4.119660 2.969057 20 O 4.287915 3.539941 3.714374 4.566605 3.019642 16 17 18 19 20 16 O 0.000000 17 O 1.423726 0.000000 18 H 2.575798 2.939966 0.000000 19 O 2.889232 3.343750 1.908043 0.000000 20 O 2.804593 2.851467 0.961861 1.493101 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 6 0 -1.938928 1.542890 0.269380 2 1 0 -1.538145 2.547918 0.381718 3 1 0 -2.849805 1.589882 -0.322724 4 1 0 -2.172163 1.149021 1.256199 5 6 0 -0.915796 0.657211 -0.423951 6 1 0 -0.667178 1.063593 -1.406764 7 6 0 0.349012 0.540242 0.376721 8 1 0 -0.138331 -1.765722 -0.711701 9 6 0 1.632610 1.141655 -0.066529 10 1 0 2.173016 1.509783 0.805550 11 1 0 1.423404 1.995341 -0.711578 12 6 0 2.501811 0.127340 -0.818650 13 1 0 1.985617 -0.242278 -1.702797 14 1 0 3.436961 0.589310 -1.129254 15 1 0 2.732878 -0.721327 -0.178271 16 8 0 -1.567771 -0.588590 -0.604918 17 8 0 -0.714774 -1.402984 -1.402511 18 1 0 -0.679719 -1.747795 1.516955 19 8 0 0.355782 -0.145229 1.504829 20 8 0 0.241914 -1.616167 1.275206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8012377 1.3123271 1.2084092 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 516.5667530215 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 = 516.5544948866 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012057 0.002540 -0.001975 Ang= 1.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998481 -0.054564 -0.005923 0.004852 Ang= -6.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5075 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) = -497.848512555 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7651 S= 0.5075 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7651, after 0.7501 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 6 -0.000079357 -0.000517483 -0.000080682 2 1 -0.000053663 -0.000797509 0.000354718 3 1 0.000907205 -0.000283971 -0.000247706 4 1 0.000347640 0.000093177 0.000879529 5 6 0.002239546 -0.001201639 0.000732728 6 1 -0.000071841 -0.000495373 -0.000742096 7 6 -0.001538182 -0.000507485 0.002008205 8 1 -0.001181219 0.002792349 -0.000537135 9 6 -0.000279215 -0.000859071 -0.000349836 10 1 -0.000544817 -0.000287275 0.000583728 11 1 -0.000190522 -0.000914626 -0.000358122 12 6 -0.000481370 0.000051217 -0.000240490 13 1 0.000215099 0.000253185 -0.000918996 14 1 -0.000930951 0.000065677 -0.000503001 15 1 -0.000376244 0.000837673 0.000377192 16 8 -0.000467465 0.001029589 -0.002686502 17 8 0.001151697 0.000319718 0.002112801 18 1 0.002367372 0.001082454 0.000484176 19 8 -0.002056307 -0.025244959 0.005368691 20 8 0.001022595 0.024584350 -0.006237201 ------------------------------------------------------------------- Cartesian Forces: Max 0.025244959 RMS 0.004776612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026503828 RMS 0.003132223 Search for a local minimum. Step number 4 out of a maximum of 97 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 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00299 0.00322 0.00616 0.00758 Eigenvalues --- 0.00787 0.00958 0.02245 0.04205 0.04374 Eigenvalues --- 0.04927 0.05404 0.05506 0.05555 0.05631 Eigenvalues --- 0.05699 0.05925 0.07785 0.09250 0.12723 Eigenvalues --- 0.14759 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16159 0.17206 0.20235 Eigenvalues --- 0.21580 0.23101 0.24991 0.25078 0.27978 Eigenvalues --- 0.28563 0.29371 0.31171 0.32934 0.33897 Eigenvalues --- 0.33938 0.34004 0.34118 0.34213 0.34224 Eigenvalues --- 0.34236 0.34278 0.35263 0.37216 0.41569 Eigenvalues --- 0.50026 0.52107 0.587251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28805785D-03 EMin= 2.29958514D-03 Quartic linear search produced a step of -0.00209. Iteration 1 RMS(Cart)= 0.05989074 RMS(Int)= 0.01227503 Iteration 2 RMS(Cart)= 0.02065767 RMS(Int)= 0.00113217 Iteration 3 RMS(Cart)= 0.00109800 RMS(Int)= 0.00007645 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00007644 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007644 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00079 0.00001 -0.00341 -0.00341 2.05225 R2 2.05494 0.00092 0.00001 -0.00321 -0.00320 2.05173 R3 2.05567 0.00090 0.00000 -0.00262 -0.00262 2.05305 R4 2.87334 0.00205 0.00001 -0.00410 -0.00409 2.86924 R5 2.06394 0.00087 0.00000 -0.00196 -0.00196 2.06198 R6 2.83742 0.00235 0.00001 -0.00280 -0.00279 2.83463 R7 2.67904 0.00348 0.00001 -0.00259 -0.00258 2.67647 R8 2.80660 0.00300 0.00001 -0.00146 -0.00145 2.80515 R9 2.49454 -0.00007 0.00001 -0.00765 -0.00764 2.48690 R10 1.83321 0.00149 0.00001 -0.00776 -0.00775 1.82546 R11 2.05978 0.00083 0.00001 -0.00355 -0.00354 2.05624 R12 2.06026 0.00091 0.00001 -0.00309 -0.00308 2.05718 R13 2.89691 0.00231 0.00001 -0.00297 -0.00296 2.89396 R14 2.05693 0.00093 0.00000 -0.00247 -0.00247 2.05446 R15 2.05659 0.00092 0.00001 -0.00364 -0.00363 2.05296 R16 2.05600 0.00096 0.00000 -0.00273 -0.00273 2.05327 R17 2.69045 0.00088 0.00002 -0.01916 -0.01914 2.67132 R18 1.81765 0.00252 0.00001 -0.00572 -0.00571 1.81194 R19 2.82155 0.02650 0.00000 0.00000 0.00000 2.82155 A1 1.90172 -0.00033 0.00000 -0.00004 -0.00004 1.90168 A2 1.89635 -0.00038 0.00000 -0.00177 -0.00177 1.89458 A3 1.91489 0.00038 0.00000 0.00090 0.00090 1.91578 A4 1.90710 -0.00032 0.00000 -0.00045 -0.00045 1.90665 A5 1.91828 0.00037 0.00000 0.00260 0.00260 1.92087 A6 1.92519 0.00026 0.00000 -0.00129 -0.00129 1.92390 A7 1.92491 -0.00022 0.00000 0.00041 0.00040 1.92531 A8 1.94877 0.00048 0.00000 -0.00198 -0.00198 1.94679 A9 1.83446 0.00007 -0.00001 0.00752 0.00751 1.84197 A10 1.89345 -0.00024 0.00000 -0.00471 -0.00471 1.88874 A11 1.89314 0.00027 0.00000 0.00050 0.00049 1.89363 A12 1.96818 -0.00036 0.00000 -0.00134 -0.00134 1.96684 A13 2.13807 0.00106 0.00000 0.00070 0.00037 2.13844 A14 2.09495 -0.00262 0.00000 -0.01044 -0.01074 2.08421 A15 2.04980 0.00155 -0.00001 0.00854 0.00819 2.05799 A16 1.90337 -0.00013 0.00000 0.00050 0.00050 1.90387 A17 1.90478 0.00010 0.00000 0.00222 0.00222 1.90700 A18 1.94822 0.00046 0.00001 -0.00504 -0.00503 1.94319 A19 1.87974 -0.00006 0.00000 -0.00039 -0.00039 1.87935 A20 1.91229 -0.00013 0.00000 0.00258 0.00258 1.91487 A21 1.91412 -0.00025 0.00000 0.00029 0.00029 1.91440 A22 1.93298 0.00013 0.00000 -0.00226 -0.00225 1.93073 A23 1.92449 0.00063 0.00000 0.00558 0.00558 1.93007 A24 1.92598 0.00021 0.00000 -0.00032 -0.00032 1.92566 A25 1.89633 -0.00044 0.00000 -0.00171 -0.00171 1.89462 A26 1.89013 -0.00015 0.00000 -0.00047 -0.00048 1.88966 A27 1.89295 -0.00041 0.00000 -0.00093 -0.00093 1.89202 A28 1.87407 0.00684 -0.00001 0.02585 0.02584 1.89991 A29 1.74261 0.00435 -0.00002 0.03753 0.03751 1.78011 A30 1.96032 -0.00256 0.00000 -0.01376 -0.01375 1.94657 A31 1.74085 0.00148 0.00000 0.00572 0.00572 1.74657 D1 -1.03381 0.00008 0.00000 -0.00123 -0.00122 -1.03504 D2 1.07278 -0.00005 0.00001 -0.00822 -0.00822 1.06457 D3 -3.07096 -0.00017 0.00000 -0.00615 -0.00615 -3.07712 D4 1.05698 0.00013 0.00000 0.00090 0.00090 1.05788 D5 -3.11961 0.00001 0.00000 -0.00610 -0.00609 -3.12571 D6 -0.98017 -0.00011 0.00000 -0.00403 -0.00403 -0.98420 D7 -3.12227 0.00014 0.00000 0.00119 0.00119 -3.12108 D8 -1.01568 0.00001 0.00000 -0.00580 -0.00580 -1.02148 D9 1.12376 -0.00011 0.00000 -0.00373 -0.00374 1.12003 D10 -1.94083 0.00025 0.00006 -0.00763 -0.00745 -1.94828 D11 1.23064 0.00078 0.00006 0.04095 0.04088 1.27151 D12 0.18404 0.00013 0.00006 -0.01155 -0.01136 0.17267 D13 -2.92769 0.00065 0.00006 0.03702 0.03696 -2.89072 D14 2.28141 0.00008 0.00007 -0.01497 -0.01477 2.26664 D15 -0.83032 0.00061 0.00007 0.03361 0.03356 -0.79676 D16 3.01457 0.00085 0.00004 0.03923 0.03927 3.05385 D17 0.95581 0.00094 0.00005 0.03459 0.03463 0.99043 D18 -1.14174 0.00128 0.00004 0.04099 0.04104 -1.10071 D19 2.50823 0.00037 -0.00001 0.04343 0.04354 2.55177 D20 0.45905 0.00046 -0.00001 0.04235 0.04246 0.50151 D21 -1.65958 0.00041 -0.00001 0.04376 0.04387 -1.61571 D22 -0.66251 -0.00021 -0.00001 -0.00427 -0.00440 -0.66691 D23 -2.71169 -0.00012 -0.00001 -0.00535 -0.00548 -2.71717 D24 1.45287 -0.00017 -0.00001 -0.00394 -0.00407 1.44880 D25 1.24075 -0.00013 0.00001 -0.01952 -0.01948 1.22126 D26 -1.87246 0.00038 0.00001 0.02675 0.02674 -1.84572 D27 1.04604 0.00012 0.00000 0.00436 0.00436 1.05040 D28 -3.13758 0.00006 0.00000 0.00441 0.00441 -3.13318 D29 -1.04674 0.00009 0.00000 0.00662 0.00662 -1.04013 D30 -3.12696 0.00016 0.00000 0.00345 0.00345 -3.12350 D31 -1.02739 0.00011 0.00000 0.00350 0.00349 -1.02390 D32 1.06344 0.00013 0.00000 0.00571 0.00571 1.06915 D33 -1.06717 -0.00014 0.00000 0.00468 0.00468 -1.06249 D34 1.03240 -0.00019 0.00000 0.00472 0.00472 1.03712 D35 3.12324 -0.00017 -0.00001 0.00694 0.00693 3.13017 D36 1.47852 0.00231 -0.00013 0.30309 0.30295 1.78148 D37 -1.81073 -0.00008 0.00016 0.02207 0.02224 -1.78850 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.438401 0.001800 NO RMS Displacement 0.073197 0.001200 NO Predicted change in Energy=-7.160771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862147 -1.621650 0.330769 2 1 0 1.431503 -2.607903 0.476573 3 1 0 2.766447 -1.715835 -0.262681 4 1 0 2.113472 -1.207039 1.303015 5 6 0 0.863771 -0.725390 -0.380084 6 1 0 0.594597 -1.151226 -1.347980 7 6 0 -0.391872 -0.554408 0.422528 8 1 0 0.369241 1.952347 -0.692611 9 6 0 -1.695463 -1.121755 -0.004418 10 1 0 -2.261264 -1.415998 0.877218 11 1 0 -1.520221 -2.016852 -0.598703 12 6 0 -2.502716 -0.109411 -0.822182 13 1 0 -1.958112 0.181190 -1.717115 14 1 0 -3.457088 -0.533890 -1.120859 15 1 0 -2.693646 0.784251 -0.234400 16 8 0 1.542193 0.498182 -0.600523 17 8 0 0.712142 1.349526 -1.365044 18 1 0 0.711607 1.763970 1.367081 19 8 0 -0.370890 0.195849 1.503529 20 8 0 -0.217497 1.641747 1.164119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086006 0.000000 3 H 1.085731 1.767585 0.000000 4 H 1.086430 1.763664 1.771061 0.000000 5 C 1.518337 2.144769 2.148241 2.150944 0.000000 6 H 2.155500 2.480184 2.492707 3.055793 1.091152 7 C 2.495601 2.746717 3.434152 2.734581 1.500020 8 H 4.006187 4.826103 4.403067 4.123905 2.740896 9 C 3.608162 3.495412 4.508688 4.027982 2.616851 10 H 4.164543 3.900984 5.164024 4.400373 3.438545 11 H 3.529946 3.196597 4.310341 4.180437 2.720126 12 C 4.761113 4.838110 5.536942 5.199082 3.450815 13 H 4.694512 4.907219 5.294860 5.256060 3.251548 14 H 5.620028 5.545416 6.392641 6.112237 4.388080 15 H 5.182955 5.387861 6.005318 5.425612 3.867229 16 O 2.337384 3.289400 2.552412 2.618702 1.416326 17 O 3.609180 4.423831 3.851209 3.951998 2.301829 18 H 3.722916 4.519350 4.357469 3.285760 3.045103 19 O 3.108878 3.487733 4.076385 2.860132 2.433325 20 O 3.958428 4.609929 4.713071 3.683516 3.026061 6 7 8 9 10 6 H 0.000000 7 C 2.112820 0.000000 8 H 3.180010 2.847218 0.000000 9 C 2.655259 1.484424 3.766526 0.000000 10 H 3.630089 2.108010 4.552984 1.088114 0.000000 11 H 2.404824 2.110645 4.396979 1.088615 1.757416 12 C 3.309863 2.490580 3.537764 1.531416 2.157181 13 H 2.903088 2.751778 3.098899 2.167944 3.061613 14 H 4.104734 3.431912 4.583183 2.166876 2.490065 15 H 3.974755 2.742577 3.309937 2.163821 2.502747 16 O 2.043814 2.428001 1.870533 3.669053 4.507115 17 O 2.503572 2.835353 0.965992 3.708786 4.638642 18 H 3.985425 2.735822 2.096433 4.000300 4.380653 19 O 3.298163 1.316013 2.907940 2.400933 2.561997 20 O 3.843285 2.324535 1.971847 3.344668 3.689051 11 12 13 14 15 11 H 0.000000 12 C 2.157214 0.000000 13 H 2.504792 1.087174 0.000000 14 H 2.494650 1.086378 1.764594 0.000000 15 H 3.058728 1.086542 1.761572 1.762427 0.000000 16 O 3.962799 4.096290 3.687736 5.131153 4.261246 17 O 4.111353 3.571906 2.935851 4.581415 3.632807 18 H 4.810403 4.316747 4.375484 5.371036 3.888488 19 O 3.261347 3.169669 3.590549 4.116377 2.960036 20 O 4.264971 3.497738 3.669397 4.522110 2.970264 16 17 18 19 20 16 O 0.000000 17 O 1.413599 0.000000 18 H 2.482651 2.763380 0.000000 19 O 2.859778 3.276071 1.910346 0.000000 20 O 2.741936 2.710404 0.958836 1.493101 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 6 0 -1.924084 1.576365 0.212498 2 1 0 -1.516628 2.578418 0.308818 3 1 0 -2.823793 1.618200 -0.393790 4 1 0 -2.176745 1.209246 1.203314 5 6 0 -0.898832 0.665625 -0.439238 6 1 0 -0.628618 1.044583 -1.426146 7 6 0 0.351543 0.566248 0.383408 8 1 0 -0.342731 -2.013346 -0.601647 9 6 0 1.646972 1.138742 -0.061146 10 1 0 2.196720 1.492643 0.808637 11 1 0 1.458659 1.996369 -0.704650 12 6 0 2.484837 0.102084 -0.815174 13 1 0 1.956342 -0.248424 -1.698229 14 1 0 3.432885 0.531065 -1.127257 15 1 0 2.688871 -0.754110 -0.178090 16 8 0 -1.548018 -0.582901 -0.599603 17 8 0 -0.691443 -1.455455 -1.308964 18 1 0 -0.711232 -1.721927 1.441467 19 8 0 0.335303 -0.124937 1.503181 20 8 0 0.217115 -1.590093 1.241072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8179243 1.3471274 1.2088474 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 518.7166167790 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 = 518.7044780374 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.67D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010273 0.003208 0.004088 Ang= 1.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7651 S= 0.5075 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) = -497.845873643 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 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 6 0.000699902 0.000965079 -0.000517414 2 1 -0.000732895 -0.001742779 0.000121731 3 1 0.001986884 -0.000422758 -0.000887744 4 1 0.000615678 0.000556648 0.001740620 5 6 -0.003481494 -0.000108266 -0.001086364 6 1 0.000070976 -0.001143402 -0.001914057 7 6 -0.000805326 -0.001123483 0.001232216 8 1 -0.004326195 -0.004188701 0.002165231 9 6 -0.000159011 -0.000358733 -0.000135762 10 1 -0.001135231 -0.000529144 0.001570684 11 1 0.000180939 -0.001869659 -0.000942147 12 6 -0.000259708 0.000433333 -0.000768585 13 1 0.000709701 0.000911766 -0.001222785 14 1 -0.002028527 -0.001041677 -0.000513593 15 1 -0.000309520 0.001612072 0.000657594 16 8 0.006133495 0.001298807 0.003520868 17 8 0.001972171 0.001372400 -0.011499947 18 1 0.005418928 0.000135409 0.004057863 19 8 -0.002176326 -0.025618343 0.006127667 20 8 -0.002374441 0.030861433 -0.001706076 ------------------------------------------------------------------- Cartesian Forces: Max 0.030861433 RMS 0.005762819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029792271 RMS 0.005548005 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.64D-03 DEPred=-7.16D-04 R=-3.69D+00 Trust test=-3.69D+00 RLast= 3.34D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84237. Iteration 1 RMS(Cart)= 0.05070008 RMS(Int)= 0.00773321 Iteration 2 RMS(Cart)= 0.01264120 RMS(Int)= 0.00041807 Iteration 3 RMS(Cart)= 0.00043358 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001015 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05225 0.00189 0.00287 0.00000 0.00287 2.05512 R2 2.05173 0.00218 0.00270 0.00000 0.00270 2.05443 R3 2.05305 0.00191 0.00221 0.00000 0.00221 2.05526 R4 2.86924 0.00228 0.00345 0.00000 0.00345 2.87269 R5 2.06198 0.00213 0.00165 0.00000 0.00165 2.06363 R6 2.83463 0.00733 0.00235 0.00000 0.00235 2.83698 R7 2.67647 0.00141 0.00217 0.00000 0.00217 2.67864 R8 2.80515 0.00335 0.00122 0.00000 0.00122 2.80638 R9 2.48690 0.01005 0.00643 0.00000 0.00643 2.49334 R10 1.82546 0.00043 0.00653 0.00000 0.00653 1.83199 R11 2.05624 0.00201 0.00299 0.00000 0.00299 2.05922 R12 2.05718 0.00208 0.00260 0.00000 0.00260 2.05978 R13 2.89396 0.00324 0.00249 0.00000 0.00249 2.89645 R14 2.05446 0.00160 0.00208 0.00000 0.00208 2.05654 R15 2.05296 0.00233 0.00306 0.00000 0.00306 2.05602 R16 2.05327 0.00174 0.00230 0.00000 0.00230 2.05557 R17 2.67132 0.00474 0.01612 0.00000 0.01612 2.68743 R18 1.81194 0.00613 0.00481 0.00000 0.00481 1.81675 R19 2.82155 0.02979 0.00000 0.00000 0.00000 2.82155 A1 1.90168 -0.00022 0.00004 0.00000 0.00004 1.90172 A2 1.89458 -0.00005 0.00149 0.00000 0.00149 1.89607 A3 1.91578 -0.00022 -0.00076 0.00000 -0.00076 1.91503 A4 1.90665 -0.00036 0.00038 0.00000 0.00038 1.90703 A5 1.92087 0.00055 -0.00219 0.00000 -0.00219 1.91869 A6 1.92390 0.00029 0.00108 0.00000 0.00108 1.92499 A7 1.92531 0.00016 -0.00033 0.00000 -0.00033 1.92498 A8 1.94679 -0.00379 0.00167 0.00000 0.00167 1.94846 A9 1.84197 0.00175 -0.00632 0.00000 -0.00632 1.83564 A10 1.88874 0.00225 0.00397 0.00000 0.00397 1.89271 A11 1.89363 -0.00317 -0.00042 0.00000 -0.00041 1.89322 A12 1.96684 0.00271 0.00113 0.00000 0.00113 1.96797 A13 2.13844 -0.00414 -0.00032 0.00000 -0.00027 2.13817 A14 2.08421 0.00744 0.00905 0.00000 0.00909 2.09330 A15 2.05799 -0.00310 -0.00690 0.00000 -0.00686 2.05113 A16 1.90387 -0.00024 -0.00042 0.00000 -0.00042 1.90345 A17 1.90700 -0.00028 -0.00187 0.00000 -0.00187 1.90513 A18 1.94319 0.00101 0.00424 0.00000 0.00424 1.94743 A19 1.87935 0.00005 0.00033 0.00000 0.00033 1.87968 A20 1.91487 -0.00032 -0.00217 0.00000 -0.00217 1.91270 A21 1.91440 -0.00024 -0.00024 0.00000 -0.00024 1.91416 A22 1.93073 0.00047 0.00190 0.00000 0.00190 1.93262 A23 1.93007 -0.00036 -0.00470 0.00000 -0.00470 1.92537 A24 1.92566 0.00034 0.00027 0.00000 0.00027 1.92593 A25 1.89462 0.00004 0.00144 0.00000 0.00144 1.89606 A26 1.88966 -0.00048 0.00040 0.00000 0.00040 1.89006 A27 1.89202 -0.00002 0.00078 0.00000 0.00078 1.89280 A28 1.89991 -0.01211 -0.02177 0.00000 -0.02177 1.87814 A29 1.78011 -0.00232 -0.03159 0.00000 -0.03159 1.74852 A30 1.94657 0.02776 0.01159 0.00000 0.01159 1.95815 A31 1.74657 -0.00240 -0.00482 0.00000 -0.00482 1.74175 D1 -1.03504 -0.00100 0.00103 0.00000 0.00103 -1.03401 D2 1.06457 -0.00056 0.00692 0.00000 0.00692 1.07149 D3 -3.07712 0.00168 0.00518 0.00000 0.00518 -3.07193 D4 1.05788 -0.00106 -0.00076 0.00000 -0.00076 1.05712 D5 -3.12571 -0.00062 0.00513 0.00000 0.00513 -3.12057 D6 -0.98420 0.00161 0.00339 0.00000 0.00339 -0.98081 D7 -3.12108 -0.00098 -0.00101 0.00000 -0.00101 -3.12209 D8 -1.02148 -0.00053 0.00489 0.00000 0.00489 -1.01659 D9 1.12003 0.00170 0.00315 0.00000 0.00315 1.12317 D10 -1.94828 -0.00199 0.00628 0.00000 0.00626 -1.94202 D11 1.27151 -0.00490 -0.03443 0.00000 -0.03442 1.23710 D12 0.17267 -0.00268 0.00957 0.00000 0.00956 0.18223 D13 -2.89072 -0.00559 -0.03114 0.00000 -0.03112 -2.92184 D14 2.26664 -0.00344 0.01244 0.00000 0.01242 2.27906 D15 -0.79676 -0.00635 -0.02827 0.00000 -0.02825 -0.82501 D16 3.05385 -0.00655 -0.03308 0.00000 -0.03308 3.02076 D17 0.99043 -0.00609 -0.02917 0.00000 -0.02917 0.96126 D18 -1.10071 -0.00847 -0.03457 0.00000 -0.03457 -1.13528 D19 2.55177 -0.00168 -0.03668 0.00000 -0.03670 2.51507 D20 0.50151 -0.00144 -0.03577 0.00000 -0.03579 0.46572 D21 -1.61571 -0.00160 -0.03696 0.00000 -0.03697 -1.65268 D22 -0.66691 0.00164 0.00371 0.00000 0.00372 -0.66318 D23 -2.71717 0.00188 0.00462 0.00000 0.00463 -2.71253 D24 1.44880 0.00172 0.00343 0.00000 0.00345 1.45225 D25 1.22126 -0.00076 0.01641 0.00000 0.01641 1.23767 D26 -1.84572 -0.00346 -0.02252 0.00000 -0.02252 -1.86824 D27 1.05040 -0.00010 -0.00368 0.00000 -0.00368 1.04673 D28 -3.13318 0.00002 -0.00371 0.00000 -0.00371 -3.13689 D29 -1.04013 -0.00002 -0.00557 0.00000 -0.00558 -1.04570 D30 -3.12350 0.00004 -0.00291 0.00000 -0.00291 -3.12641 D31 -1.02390 0.00016 -0.00294 0.00000 -0.00294 -1.02684 D32 1.06915 0.00012 -0.00481 0.00000 -0.00481 1.06434 D33 -1.06249 -0.00024 -0.00394 0.00000 -0.00394 -1.06643 D34 1.03712 -0.00012 -0.00398 0.00000 -0.00398 1.03314 D35 3.13017 -0.00016 -0.00584 0.00000 -0.00584 3.12433 D36 1.78148 -0.01118 -0.25520 0.00000 -0.25520 1.52628 D37 -1.78850 -0.00457 -0.01873 0.00000 -0.01873 -1.80723 Item Value Threshold Converged? Maximum Force 0.027762 0.000450 NO RMS Force 0.004563 0.000300 NO Maximum Displacement 0.363811 0.001800 NO RMS Displacement 0.061348 0.001200 NO Predicted change in Energy=-5.476751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868789 -1.614122 0.341192 2 1 0 1.433065 -2.599743 0.487502 3 1 0 2.778565 -1.713666 -0.245588 4 1 0 2.113502 -1.194366 1.314223 5 6 0 0.878763 -0.718283 -0.385592 6 1 0 0.617899 -1.149751 -1.354254 7 6 0 -0.382905 -0.530865 0.406156 8 1 0 0.217098 1.759827 -0.749029 9 6 0 -1.685633 -1.101424 -0.021387 10 1 0 -2.243465 -1.414894 0.860653 11 1 0 -1.505490 -1.986585 -0.631397 12 6 0 -2.511917 -0.085371 -0.817733 13 1 0 -1.977717 0.229142 -1.712190 14 1 0 -3.462515 -0.522468 -1.116138 15 1 0 -2.713079 0.795871 -0.212617 16 8 0 1.572431 0.497744 -0.607707 17 8 0 0.750172 1.318482 -1.427908 18 1 0 0.722290 1.763793 1.449955 19 8 0 -0.368173 0.198601 1.505486 20 8 0 -0.203327 1.653786 1.214604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087525 0.000000 3 H 1.087158 1.770006 0.000000 4 H 1.087597 1.766789 1.773413 0.000000 5 C 1.520162 2.146959 2.149334 2.154207 0.000000 6 H 2.157522 2.481741 2.493114 3.059344 1.092026 7 C 2.499558 2.754019 3.437831 2.738040 1.501265 8 H 3.911546 4.691847 4.345080 4.071930 2.590544 9 C 3.609466 3.497171 4.511560 4.028141 2.618314 10 H 4.149719 3.880720 5.151099 4.386060 3.433177 11 H 3.531348 3.203593 4.310042 4.184513 2.711765 12 C 4.782339 4.856808 5.564880 5.212447 3.476209 13 H 4.733878 4.947188 5.342999 5.284280 3.288913 14 H 5.633677 5.554587 6.413103 6.119646 4.406669 15 H 5.206562 5.404708 6.037965 5.439501 3.901783 16 O 2.334140 3.288362 2.544842 2.617214 1.417474 17 O 3.602941 4.414479 3.834864 3.961358 2.291587 18 H 3.735522 4.524595 4.381308 3.271789 3.091023 19 O 3.105727 3.480155 4.077375 2.852306 2.443707 20 O 3.966830 4.615080 4.729015 3.672818 3.059128 6 7 8 9 10 6 H 0.000000 7 C 2.117469 0.000000 8 H 2.998764 2.634715 0.000000 9 C 2.661791 1.485070 3.512351 0.000000 10 H 3.628157 2.109446 4.327158 1.089694 0.000000 11 H 2.394075 2.110886 4.125136 1.089988 1.760015 12 C 3.349106 2.495809 3.294995 1.532735 2.157933 13 H 2.960859 2.758338 2.843921 2.171298 3.064799 14 H 4.135210 3.435324 4.345479 2.165867 2.488013 15 H 4.022959 2.751876 3.130956 2.166089 2.501985 16 O 2.045166 2.430903 1.857351 3.676424 4.513904 17 O 2.472872 2.840376 0.969448 3.710444 4.655182 18 H 4.045149 2.752531 2.256273 4.021494 4.387145 19 O 3.311874 1.319418 2.804070 2.399398 2.556541 20 O 3.890150 2.336351 2.010935 3.363940 3.701925 11 12 13 14 15 11 H 0.000000 12 C 2.159220 0.000000 13 H 2.510091 1.088275 0.000000 14 H 2.491697 1.087996 1.767716 0.000000 15 H 3.061978 1.087758 1.763706 1.765226 0.000000 16 O 3.955509 4.131105 3.727678 5.162365 4.313997 17 O 4.079940 3.603379 2.951077 4.607931 3.707312 18 H 4.833257 4.361412 4.432195 5.415203 3.937358 19 O 3.261104 3.173898 3.597917 4.119200 2.967692 20 O 4.284350 3.533362 3.707316 4.559688 3.011949 16 17 18 19 20 16 O 0.000000 17 O 1.422129 0.000000 18 H 2.561170 2.912246 0.000000 19 O 2.884617 3.333111 1.908408 0.000000 20 O 2.794739 2.829216 0.961384 1.493101 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 6 0 -1.937173 1.547985 0.259377 2 1 0 -1.535633 2.552741 0.368651 3 1 0 -2.846270 1.593615 -0.335074 4 1 0 -2.173450 1.158797 1.247089 5 6 0 -0.913350 0.658185 -0.426871 6 1 0 -0.661350 1.059786 -1.410605 7 6 0 0.349163 0.544736 0.377484 8 1 0 -0.166784 -1.808555 -0.689074 9 6 0 1.634540 1.141685 -0.066241 10 1 0 2.176288 1.508247 0.805295 11 1 0 1.428438 1.995589 -0.711567 12 6 0 2.499162 0.123570 -0.818004 13 1 0 1.981141 -0.243724 -1.701797 14 1 0 3.436321 0.580430 -1.129048 15 1 0 2.726168 -0.725902 -0.177627 16 8 0 -1.564505 -0.588355 -0.603979 17 8 0 -0.710315 -1.412491 -1.387312 18 1 0 -0.684627 -1.743095 1.505994 19 8 0 0.352371 -0.141017 1.504691 20 8 0 0.238162 -1.611249 1.270760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8038485 1.3178065 1.2084668 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 516.9015558444 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 = 516.8893136779 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.57D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001931 0.000564 0.000496 Ang= 0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008338 -0.002649 -0.003594 Ang= -1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 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) = -497.848618895 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7652, after 0.7501 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 6 0.000027289 -0.000296293 -0.000146245 2 1 -0.000155786 -0.000949873 0.000320929 3 1 0.001076277 -0.000303664 -0.000347918 4 1 0.000392675 0.000165570 0.001016644 5 6 0.001337677 -0.001025833 0.000423194 6 1 -0.000054255 -0.000587520 -0.000918143 7 6 -0.001399090 -0.000637666 0.001949486 8 1 -0.001890575 0.001565225 0.000234966 9 6 -0.000260485 -0.000759211 -0.000313620 10 1 -0.000635593 -0.000328135 0.000740456 11 1 -0.000125136 -0.001057906 -0.000450674 12 6 -0.000439138 0.000119480 -0.000354533 13 1 0.000298997 0.000358450 -0.000946819 14 1 -0.001103057 -0.000113689 -0.000494305 15 1 -0.000375035 0.000958158 0.000426147 16 8 0.000412185 0.001025792 -0.001824217 17 8 0.001507728 0.000619552 0.000138489 18 1 0.002810719 0.000991335 0.001081886 19 8 -0.002104991 -0.025549555 0.005385439 20 8 0.000679595 0.025805784 -0.005921164 ------------------------------------------------------------------- Cartesian Forces: Max 0.025805784 RMS 0.004886099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027449146 RMS 0.003122019 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00299 0.00360 0.00702 0.00775 Eigenvalues --- 0.00957 0.02046 0.02598 0.04211 0.04866 Eigenvalues --- 0.05090 0.05405 0.05506 0.05551 0.05630 Eigenvalues --- 0.05695 0.06368 0.07807 0.09244 0.12717 Eigenvalues --- 0.15186 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16054 0.16202 0.17630 0.20726 Eigenvalues --- 0.21836 0.24178 0.25038 0.25910 0.28037 Eigenvalues --- 0.29126 0.31038 0.32759 0.33868 0.33935 Eigenvalues --- 0.33993 0.34106 0.34210 0.34222 0.34234 Eigenvalues --- 0.34267 0.34491 0.36652 0.38778 0.42315 Eigenvalues --- 0.50299 0.52425 0.595961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.17309802D-04 EMin= 2.29958580D-03 Quartic linear search produced a step of 0.06017. Iteration 1 RMS(Cart)= 0.02898756 RMS(Int)= 0.00116367 Iteration 2 RMS(Cart)= 0.00123274 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00003371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003371 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05512 0.00097 -0.00003 0.00134 0.00131 2.05643 R2 2.05443 0.00111 -0.00003 0.00175 0.00172 2.05615 R3 2.05526 0.00106 -0.00002 0.00177 0.00175 2.05701 R4 2.87269 0.00210 -0.00004 0.00440 0.00437 2.87706 R5 2.06363 0.00106 -0.00002 0.00197 0.00195 2.06558 R6 2.83698 0.00278 -0.00003 0.00647 0.00644 2.84342 R7 2.67864 0.00299 -0.00002 0.00453 0.00450 2.68314 R8 2.80638 0.00303 -0.00001 0.00688 0.00687 2.81325 R9 2.49334 0.00116 -0.00007 -0.00054 -0.00061 2.49273 R10 1.83199 0.00191 -0.00007 0.00066 0.00058 1.83258 R11 2.05922 0.00102 -0.00003 0.00147 0.00144 2.06066 R12 2.05978 0.00109 -0.00003 0.00171 0.00168 2.06146 R13 2.89645 0.00246 -0.00003 0.00609 0.00606 2.90251 R14 2.05654 0.00103 -0.00002 0.00169 0.00167 2.05821 R15 2.05602 0.00115 -0.00003 0.00174 0.00171 2.05772 R16 2.05557 0.00108 -0.00003 0.00178 0.00175 2.05732 R17 2.68743 0.00127 -0.00018 -0.00350 -0.00368 2.68375 R18 1.81675 0.00308 -0.00005 0.00292 0.00287 1.81962 R19 2.82155 0.02745 0.00000 0.00000 0.00000 2.82155 A1 1.90172 -0.00032 0.00000 -0.00126 -0.00127 1.90045 A2 1.89607 -0.00033 -0.00002 -0.00238 -0.00240 1.89367 A3 1.91503 0.00030 0.00001 0.00139 0.00140 1.91643 A4 1.90703 -0.00033 0.00000 -0.00164 -0.00164 1.90538 A5 1.91869 0.00040 0.00002 0.00290 0.00292 1.92161 A6 1.92499 0.00027 -0.00001 0.00089 0.00087 1.92586 A7 1.92498 -0.00028 0.00000 -0.00077 -0.00077 1.92421 A8 1.94846 0.00029 -0.00002 0.00167 0.00165 1.95012 A9 1.83564 0.00044 0.00007 0.00353 0.00360 1.83924 A10 1.89271 0.00009 -0.00004 -0.00130 -0.00135 1.89136 A11 1.89322 0.00000 0.00000 0.00045 0.00046 1.89367 A12 1.96797 -0.00056 -0.00001 -0.00350 -0.00352 1.96444 A13 2.13817 0.00053 0.00001 0.00157 0.00143 2.13961 A14 2.09330 -0.00161 -0.00010 -0.00745 -0.00769 2.08561 A15 2.05113 0.00108 0.00008 0.00490 0.00483 2.05596 A16 1.90345 -0.00014 0.00000 -0.00004 -0.00003 1.90342 A17 1.90513 0.00004 0.00002 0.00196 0.00198 1.90711 A18 1.94743 0.00053 -0.00005 0.00116 0.00111 1.94854 A19 1.87968 -0.00004 0.00000 -0.00206 -0.00206 1.87762 A20 1.91270 -0.00015 0.00002 -0.00026 -0.00024 1.91245 A21 1.91416 -0.00025 0.00000 -0.00086 -0.00086 1.91330 A22 1.93262 0.00016 -0.00002 0.00014 0.00012 1.93275 A23 1.92537 0.00047 0.00005 0.00361 0.00366 1.92903 A24 1.92593 0.00024 0.00000 0.00112 0.00111 1.92704 A25 1.89606 -0.00035 -0.00002 -0.00212 -0.00214 1.89393 A26 1.89006 -0.00020 0.00000 -0.00108 -0.00108 1.88898 A27 1.89280 -0.00036 -0.00001 -0.00185 -0.00186 1.89094 A28 1.87814 0.00360 0.00025 0.01499 0.01524 1.89338 A29 1.74852 0.00283 0.00036 0.01926 0.01962 1.76814 A30 1.95815 0.00129 -0.00013 0.00074 0.00061 1.95876 A31 1.74175 0.00100 0.00005 0.00597 0.00602 1.74777 D1 -1.03401 -0.00004 -0.00001 -0.00190 -0.00191 -1.03592 D2 1.07149 0.00008 -0.00008 -0.00296 -0.00304 1.06845 D3 -3.07193 -0.00015 -0.00006 -0.00400 -0.00406 -3.07599 D4 1.05712 0.00000 0.00001 -0.00079 -0.00078 1.05634 D5 -3.12057 0.00012 -0.00006 -0.00185 -0.00191 -3.12248 D6 -0.98081 -0.00011 -0.00004 -0.00289 -0.00292 -0.98373 D7 -3.12209 0.00002 0.00001 -0.00039 -0.00038 -3.12247 D8 -1.01659 0.00014 -0.00006 -0.00145 -0.00150 -1.01810 D9 1.12317 -0.00009 -0.00004 -0.00249 -0.00252 1.12065 D10 -1.94202 -0.00003 -0.00007 -0.01830 -0.01833 -1.96034 D11 1.23710 0.00016 0.00039 0.01331 0.01364 1.25074 D12 0.18223 -0.00013 -0.00011 -0.01908 -0.01914 0.16309 D13 -2.92184 0.00006 0.00035 0.01253 0.01283 -2.90901 D14 2.27906 -0.00042 -0.00014 -0.02159 -0.02168 2.25738 D15 -0.82501 -0.00022 0.00032 0.01002 0.01029 -0.81472 D16 3.02076 0.00007 0.00037 0.03067 0.03104 3.05181 D17 0.96126 0.00015 0.00033 0.02950 0.02983 0.99109 D18 -1.13528 0.00039 0.00039 0.03303 0.03341 -1.10186 D19 2.51507 0.00020 0.00041 0.03323 0.03370 2.54877 D20 0.46572 0.00030 0.00040 0.03461 0.03507 0.50080 D21 -1.65268 0.00025 0.00042 0.03362 0.03409 -1.61859 D22 -0.66318 -0.00005 -0.00004 0.00209 0.00199 -0.66119 D23 -2.71253 0.00006 -0.00005 0.00347 0.00336 -2.70917 D24 1.45225 0.00000 -0.00004 0.00248 0.00239 1.45463 D25 1.23767 -0.00042 -0.00018 -0.01689 -0.01705 1.22062 D26 -1.86824 -0.00023 0.00025 0.01322 0.01345 -1.85479 D27 1.04673 0.00008 0.00004 0.00430 0.00434 1.05107 D28 -3.13689 0.00005 0.00004 0.00411 0.00415 -3.13274 D29 -1.04570 0.00006 0.00006 0.00483 0.00490 -1.04081 D30 -3.12641 0.00014 0.00003 0.00483 0.00487 -3.12155 D31 -1.02684 0.00012 0.00003 0.00464 0.00467 -1.02217 D32 1.06434 0.00013 0.00005 0.00536 0.00542 1.06976 D33 -1.06643 -0.00015 0.00004 0.00166 0.00170 -1.06473 D34 1.03314 -0.00017 0.00004 0.00146 0.00151 1.03465 D35 3.12433 -0.00016 0.00007 0.00219 0.00225 3.12658 D36 1.52628 -0.00022 0.00287 -0.03616 -0.03329 1.49299 D37 -1.80723 -0.00087 0.00021 -0.11631 -0.11610 -1.92333 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.118874 0.001800 NO RMS Displacement 0.028968 0.001200 NO Predicted change in Energy=-2.140846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880027 -1.618642 0.331601 2 1 0 1.450417 -2.606161 0.487982 3 1 0 2.786080 -1.718749 -0.262486 4 1 0 2.133620 -1.194755 1.301597 5 6 0 0.877372 -0.728222 -0.389340 6 1 0 0.609074 -1.165107 -1.354701 7 6 0 -0.381605 -0.543101 0.413624 8 1 0 0.182208 1.756940 -0.712918 9 6 0 -1.693994 -1.101809 -0.012671 10 1 0 -2.262225 -1.390806 0.872025 11 1 0 -1.526533 -2.002204 -0.605343 12 6 0 -2.502033 -0.086330 -0.834253 13 1 0 -1.959731 0.200390 -1.734234 14 1 0 -3.460950 -0.510044 -1.128612 15 1 0 -2.689698 0.812212 -0.248900 16 8 0 1.559471 0.495056 -0.622417 17 8 0 0.721258 1.336695 -1.400849 18 1 0 0.712550 1.792684 1.512861 19 8 0 -0.354912 0.204247 1.500258 20 8 0 -0.182043 1.653414 1.185007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088216 0.000000 3 H 1.088068 1.770507 0.000000 4 H 1.088523 1.766580 1.773874 0.000000 5 C 1.522472 2.150519 2.154160 2.157564 0.000000 6 H 2.159776 2.485956 2.497761 3.062848 1.093057 7 C 2.505693 2.760082 3.445795 2.745816 1.504674 8 H 3.920225 4.699698 4.366171 4.071705 2.600766 9 C 3.627570 3.521512 4.529247 4.048032 2.625522 10 H 4.183565 3.925339 5.184596 4.421133 3.447771 11 H 3.553820 3.228367 4.335496 4.205367 2.729184 12 C 4.786402 4.870289 5.563798 5.223001 3.468479 13 H 4.724436 4.944096 5.326525 5.283770 3.274174 14 H 5.646879 5.579302 6.421567 6.137912 4.406264 15 H 5.208495 5.419301 6.032420 5.449436 3.888013 16 O 2.341074 3.295819 2.556375 2.624298 1.419857 17 O 3.616372 4.432321 3.859417 3.963107 2.304648 18 H 3.794143 4.576534 4.447645 3.314945 3.162357 19 O 3.111854 3.490317 4.083015 2.861724 2.441025 20 O 3.960654 4.614623 4.719796 3.672595 3.045179 6 7 8 9 10 6 H 0.000000 7 C 2.120215 0.000000 8 H 3.021995 2.622436 0.000000 9 C 2.666303 1.488706 3.490404 0.000000 10 H 3.640550 2.113165 4.289009 1.090455 0.000000 11 H 2.413107 2.116161 4.130682 1.090878 1.760019 12 C 3.333708 2.502409 3.258453 1.535943 2.161146 13 H 2.933835 2.767049 2.837929 2.174884 3.068549 14 H 4.128597 3.444118 4.310988 2.172014 2.493037 15 H 4.001809 2.757372 3.058704 2.170416 2.508485 16 O 2.048325 2.432885 1.870132 3.675160 4.516103 17 O 2.504741 2.835887 0.969758 3.702267 4.637498 18 H 4.120940 2.803817 2.288369 4.061624 4.403926 19 O 3.309862 1.319096 2.756356 2.405800 2.564510 20 O 3.875570 2.336564 1.935334 3.363284 3.700323 11 12 13 14 15 11 H 0.000000 12 C 2.162076 0.000000 13 H 2.512664 1.089158 0.000000 14 H 2.498464 1.088900 1.767810 0.000000 15 H 3.066096 1.088684 1.764481 1.765527 0.000000 16 O 3.969889 4.108370 3.702398 5.145006 4.277329 17 O 4.102883 3.568703 2.930877 4.579894 3.638227 18 H 4.888912 4.401498 4.496678 5.449591 3.954797 19 O 3.267213 3.185044 3.610734 4.131421 2.980000 20 O 4.286788 3.533621 3.713950 4.559015 3.008662 16 17 18 19 20 16 O 0.000000 17 O 1.420181 0.000000 18 H 2.638281 2.949187 0.000000 19 O 2.873183 3.294997 1.913836 0.000000 20 O 2.764317 2.757339 0.962902 1.493101 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 6 0 -1.959299 1.540650 0.236631 2 1 0 -1.570744 2.549291 0.362652 3 1 0 -2.858618 1.583416 -0.374342 4 1 0 -2.212312 1.142896 1.217782 5 6 0 -0.911285 0.664422 -0.435540 6 1 0 -0.644158 1.075900 -1.412321 7 6 0 0.340483 0.558220 0.392616 8 1 0 -0.115521 -1.801775 -0.656027 9 6 0 1.637192 1.151939 -0.034339 10 1 0 2.179183 1.495112 0.847460 11 1 0 1.444915 2.022820 -0.662520 12 6 0 2.497245 0.139532 -0.805352 13 1 0 1.981325 -0.200911 -1.702119 14 1 0 3.443826 0.589430 -1.100784 15 1 0 2.709757 -0.728975 -0.184249 16 8 0 -1.541746 -0.592331 -0.633236 17 8 0 -0.658964 -1.428390 -1.367140 18 1 0 -0.680723 -1.776880 1.561305 19 8 0 0.324726 -0.149381 1.505750 20 8 0 0.213116 -1.614760 1.242009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8043925 1.3284897 1.2086128 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 517.1384683555 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 = 517.1262334711 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.69D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001422 0.006536 -0.002971 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 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) = -497.848601709 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 -0.000133301 0.000648981 -0.000172825 2 1 -0.000224451 -0.000482419 -0.000033266 3 1 0.000430861 -0.000018641 -0.000249832 4 1 0.000169002 0.000186610 0.000393649 5 6 -0.000273955 0.000233224 -0.000784579 6 1 -0.000049365 -0.000459746 -0.000546826 7 6 -0.000130103 -0.000141841 0.000616442 8 1 0.000382176 0.000280724 0.002689937 9 6 -0.000174407 -0.000041522 0.000046496 10 1 -0.000265574 0.000017765 0.000388633 11 1 0.000160135 -0.000399119 -0.000175533 12 6 0.000265221 0.000041916 -0.000243133 13 1 0.000220907 0.000203290 -0.000322734 14 1 -0.000441205 -0.000309416 -0.000022946 15 1 -0.000171150 0.000428893 0.000249894 16 8 0.000686337 0.000740705 0.000646753 17 8 0.001096215 -0.001569430 -0.004604856 18 1 0.001099051 0.000022081 -0.000204176 19 8 -0.003426042 -0.027141384 0.006183174 20 8 0.000779647 0.027759330 -0.003854270 ------------------------------------------------------------------- Cartesian Forces: Max 0.027759330 RMS 0.005183218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028038671 RMS 0.003265540 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 DE= 1.72D-05 DEPred=-2.14D-04 R=-8.03D-02 Trust test=-8.03D-02 RLast= 1.56D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51915. Iteration 1 RMS(Cart)= 0.01497954 RMS(Int)= 0.00031564 Iteration 2 RMS(Cart)= 0.00033550 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000838 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 0.00052 -0.00068 0.00000 -0.00068 2.05575 R2 2.05615 0.00050 -0.00089 0.00000 -0.00089 2.05526 R3 2.05701 0.00046 -0.00091 0.00000 -0.00091 2.05610 R4 2.87706 -0.00007 -0.00227 0.00000 -0.00227 2.87479 R5 2.06558 0.00068 -0.00101 0.00000 -0.00101 2.06457 R6 2.84342 0.00323 -0.00334 0.00000 -0.00334 2.84008 R7 2.68314 0.00078 -0.00234 0.00000 -0.00234 2.68080 R8 2.81325 0.00040 -0.00357 0.00000 -0.00357 2.80968 R9 2.49273 0.00208 0.00032 0.00000 0.00032 2.49305 R10 1.83258 0.00182 -0.00030 0.00000 -0.00030 1.83227 R11 2.06066 0.00045 -0.00075 0.00000 -0.00075 2.05992 R12 2.06146 0.00045 -0.00087 0.00000 -0.00087 2.06059 R13 2.90251 0.00048 -0.00315 0.00000 -0.00315 2.89936 R14 2.05821 0.00043 -0.00087 0.00000 -0.00087 2.05734 R15 2.05772 0.00052 -0.00089 0.00000 -0.00089 2.05684 R16 2.05732 0.00052 -0.00091 0.00000 -0.00091 2.05641 R17 2.68375 -0.00058 0.00191 0.00000 0.00191 2.68566 R18 1.81962 0.00096 -0.00149 0.00000 -0.00149 1.81813 R19 2.82155 0.02804 0.00000 0.00000 0.00000 2.82155 A1 1.90045 0.00002 0.00066 0.00000 0.00066 1.90111 A2 1.89367 0.00006 0.00124 0.00000 0.00124 1.89492 A3 1.91643 -0.00009 -0.00073 0.00000 -0.00073 1.91570 A4 1.90538 -0.00004 0.00085 0.00000 0.00085 1.90624 A5 1.92161 -0.00001 -0.00152 0.00000 -0.00152 1.92009 A6 1.92586 0.00007 -0.00045 0.00000 -0.00045 1.92541 A7 1.92421 0.00060 0.00040 0.00000 0.00040 1.92461 A8 1.95012 -0.00171 -0.00086 0.00000 -0.00086 1.94926 A9 1.83924 -0.00165 -0.00187 0.00000 -0.00187 1.83737 A10 1.89136 -0.00016 0.00070 0.00000 0.00070 1.89206 A11 1.89367 -0.00080 -0.00024 0.00000 -0.00024 1.89344 A12 1.96444 0.00372 0.00183 0.00000 0.00183 1.96627 A13 2.13961 -0.00206 -0.00074 0.00000 -0.00071 2.13890 A14 2.08561 0.00426 0.00399 0.00000 0.00403 2.08964 A15 2.05596 -0.00214 -0.00251 0.00000 -0.00247 2.05349 A16 1.90342 -0.00001 0.00002 0.00000 0.00002 1.90343 A17 1.90711 -0.00011 -0.00103 0.00000 -0.00103 1.90608 A18 1.94854 0.00010 -0.00058 0.00000 -0.00058 1.94796 A19 1.87762 0.00005 0.00107 0.00000 0.00107 1.87869 A20 1.91245 -0.00004 0.00012 0.00000 0.00013 1.91258 A21 1.91330 0.00002 0.00045 0.00000 0.00045 1.91375 A22 1.93275 0.00010 -0.00006 0.00000 -0.00006 1.93268 A23 1.92903 -0.00025 -0.00190 0.00000 -0.00190 1.92713 A24 1.92704 0.00010 -0.00058 0.00000 -0.00058 1.92646 A25 1.89393 0.00010 0.00111 0.00000 0.00111 1.89503 A26 1.88898 -0.00007 0.00056 0.00000 0.00056 1.88954 A27 1.89094 0.00002 0.00096 0.00000 0.00097 1.89191 A28 1.89338 0.00024 -0.00791 0.00000 -0.00791 1.88547 A29 1.76814 -0.00353 -0.01019 0.00000 -0.01019 1.75795 A30 1.95876 0.00538 -0.00031 0.00000 -0.00031 1.95844 A31 1.74777 0.00004 -0.00313 0.00000 -0.00313 1.74465 D1 -1.03592 -0.00016 0.00099 0.00000 0.00099 -1.03493 D2 1.06845 -0.00109 0.00158 0.00000 0.00158 1.07003 D3 -3.07599 0.00140 0.00211 0.00000 0.00211 -3.07388 D4 1.05634 -0.00020 0.00041 0.00000 0.00041 1.05674 D5 -3.12248 -0.00113 0.00099 0.00000 0.00099 -3.12149 D6 -0.98373 0.00136 0.00152 0.00000 0.00152 -0.98221 D7 -3.12247 -0.00022 0.00020 0.00000 0.00020 -3.12227 D8 -1.01810 -0.00115 0.00078 0.00000 0.00078 -1.01732 D9 1.12065 0.00134 0.00131 0.00000 0.00131 1.12196 D10 -1.96034 -0.00013 0.00951 0.00000 0.00950 -1.95084 D11 1.25074 -0.00100 -0.00708 0.00000 -0.00707 1.24367 D12 0.16309 -0.00057 0.00993 0.00000 0.00992 0.17302 D13 -2.90901 -0.00144 -0.00666 0.00000 -0.00665 -2.91566 D14 2.25738 0.00064 0.01126 0.00000 0.01124 2.26862 D15 -0.81472 -0.00024 -0.00534 0.00000 -0.00533 -0.82005 D16 3.05181 -0.00087 -0.01612 0.00000 -0.01612 3.03569 D17 0.99109 -0.00031 -0.01548 0.00000 -0.01548 0.97561 D18 -1.10186 -0.00189 -0.01735 0.00000 -0.01735 -1.11921 D19 2.54877 -0.00047 -0.01750 0.00000 -0.01751 2.53126 D20 0.50080 -0.00046 -0.01821 0.00000 -0.01822 0.48257 D21 -1.61859 -0.00046 -0.01770 0.00000 -0.01771 -1.63630 D22 -0.66119 0.00063 -0.00103 0.00000 -0.00102 -0.66221 D23 -2.70917 0.00065 -0.00175 0.00000 -0.00173 -2.71090 D24 1.45463 0.00064 -0.00124 0.00000 -0.00122 1.45341 D25 1.22062 0.00232 0.00885 0.00000 0.00885 1.22947 D26 -1.85479 0.00150 -0.00698 0.00000 -0.00698 -1.86177 D27 1.05107 -0.00004 -0.00225 0.00000 -0.00225 1.04882 D28 -3.13274 -0.00002 -0.00215 0.00000 -0.00215 -3.13489 D29 -1.04081 -0.00009 -0.00254 0.00000 -0.00254 -1.04335 D30 -3.12155 -0.00002 -0.00253 0.00000 -0.00253 -3.12407 D31 -1.02217 0.00001 -0.00242 0.00000 -0.00242 -1.02460 D32 1.06976 -0.00007 -0.00281 0.00000 -0.00281 1.06695 D33 -1.06473 0.00003 -0.00088 0.00000 -0.00088 -1.06561 D34 1.03465 0.00005 -0.00078 0.00000 -0.00078 1.03387 D35 3.12658 -0.00002 -0.00117 0.00000 -0.00117 3.12541 D36 1.49299 0.00119 0.01728 0.00000 0.01728 1.51027 D37 -1.92333 0.00104 0.06028 0.00000 0.06028 -1.86306 Item Value Threshold Converged? Maximum Force 0.005378 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.060688 0.001800 NO RMS Displacement 0.015010 0.001200 NO Predicted change in Energy=-1.011188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874208 -1.616222 0.336661 2 1 0 1.441440 -2.602774 0.487857 3 1 0 2.782217 -1.716029 -0.253612 4 1 0 2.123159 -1.194430 1.308233 5 6 0 0.878085 -0.723054 -0.387398 6 1 0 0.613678 -1.157179 -1.354469 7 6 0 -0.382327 -0.536753 0.409707 8 1 0 0.199947 1.758410 -0.731782 9 6 0 -1.689696 -1.101670 -0.017241 10 1 0 -2.252595 -1.403408 0.866122 11 1 0 -1.515566 -1.994225 -0.618932 12 6 0 -2.507224 -0.085822 -0.825763 13 1 0 -1.969050 0.215367 -1.722937 14 1 0 -3.461835 -0.516544 -1.122204 15 1 0 -2.701992 0.803822 -0.230124 16 8 0 1.566175 0.496489 -0.614838 17 8 0 0.736021 1.327303 -1.415075 18 1 0 0.718796 1.777329 1.480746 19 8 0 -0.361884 0.201376 1.502960 20 8 0 -0.193205 1.653722 1.200321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087857 0.000000 3 H 1.087595 1.770248 0.000000 4 H 1.088043 1.766689 1.773635 0.000000 5 C 1.521273 2.148671 2.151655 2.155821 0.000000 6 H 2.158606 2.483768 2.495349 3.061030 1.092522 7 C 2.502507 2.756933 3.441660 2.741778 1.502904 8 H 3.915720 4.695610 4.355283 4.071813 2.595406 9 C 3.618207 3.508910 4.520101 4.037740 2.621805 10 H 4.166068 3.902237 5.167288 4.402993 3.440254 11 H 3.542119 3.215462 4.322244 4.194514 2.720119 12 C 4.784381 4.863393 5.564451 5.217604 3.472541 13 H 4.729408 4.945804 5.335143 5.284098 3.281841 14 H 5.640119 5.566575 6.417274 6.128516 4.406528 15 H 5.207635 5.411878 6.035458 5.444412 3.895258 16 O 2.337473 3.291949 2.550388 2.620618 1.418620 17 O 3.609486 4.423152 3.846789 3.962284 2.297883 18 H 3.762991 4.548994 4.412398 3.291405 3.125260 19 O 3.108702 3.485064 4.080118 2.856857 2.442447 20 O 3.963917 4.614914 4.724646 3.672758 3.052470 6 7 8 9 10 6 H 0.000000 7 C 2.118790 0.000000 8 H 3.009912 2.628652 0.000000 9 C 2.663980 1.486819 3.501625 0.000000 10 H 3.634167 2.111234 4.308753 1.090060 0.000000 11 H 2.403193 2.113422 4.127710 1.090416 1.760017 12 C 3.341760 2.498982 3.277011 1.534277 2.159478 13 H 2.947903 2.762525 2.840408 2.173022 3.066604 14 H 4.132089 3.439554 4.328568 2.168823 2.490428 15 H 4.012896 2.754518 3.095828 2.168170 2.505110 16 O 2.046686 2.431859 1.863518 3.675858 4.515070 17 O 2.488231 2.838175 0.969597 3.706474 4.646770 18 H 4.081768 2.777512 2.272629 4.041464 4.395909 19 O 3.310936 1.319263 2.781022 2.402504 2.560407 20 O 3.883191 2.336454 1.974474 3.363647 3.701191 11 12 13 14 15 11 H 0.000000 12 C 2.160594 0.000000 13 H 2.511329 1.088700 0.000000 14 H 2.494952 1.088431 1.767762 0.000000 15 H 3.063959 1.088204 1.764079 1.765371 0.000000 16 O 3.962423 4.120213 3.715472 5.154080 4.296476 17 O 4.090970 3.586481 2.940849 4.594295 3.673973 18 H 4.860621 4.381612 4.464060 5.432760 3.946718 19 O 3.264057 3.179295 3.604108 4.125117 2.973655 20 O 4.285537 3.533513 3.710516 4.559399 3.010400 16 17 18 19 20 16 O 0.000000 17 O 1.421192 0.000000 18 H 2.598091 2.930631 0.000000 19 O 2.879162 3.314821 1.911018 0.000000 20 O 2.780182 2.794693 0.962114 1.493101 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 6 0 -1.947912 1.544513 0.248153 2 1 0 -1.552583 2.551184 0.365460 3 1 0 -2.852288 1.588683 -0.354356 4 1 0 -2.192356 1.151309 1.232772 5 6 0 -0.912335 0.661164 -0.431219 6 1 0 -0.652938 1.067416 -1.411666 7 6 0 0.344998 0.551310 0.384727 8 1 0 -0.141679 -1.805350 -0.673154 9 6 0 1.635900 1.146661 -0.050884 10 1 0 2.177717 1.502116 0.825653 11 1 0 1.436527 2.008707 -0.688171 12 6 0 2.498358 0.131094 -0.811672 13 1 0 1.981383 -0.223441 -1.701789 14 1 0 3.440121 0.584597 -1.115152 15 1 0 2.718317 -0.727526 -0.180342 16 8 0 -1.553585 -0.590358 -0.618228 17 8 0 -0.685251 -1.420373 -1.377740 18 1 0 -0.684132 -1.758724 1.533294 19 8 0 0.338910 -0.144849 1.505343 20 8 0 0.225907 -1.612847 1.257227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8040303 1.3229357 1.2085536 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 517.0080445606 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 = 516.9958046149 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.63D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000627 0.003203 -0.001426 Ang= -0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000795 -0.003333 0.001545 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 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) = -497.848716405 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7653, after 0.7501 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 6 -0.000049851 0.000163979 -0.000163879 2 1 -0.000187275 -0.000723208 0.000150763 3 1 0.000766296 -0.000165947 -0.000301373 4 1 0.000286748 0.000175529 0.000716949 5 6 0.000567047 -0.000401959 -0.000173974 6 1 -0.000054489 -0.000525636 -0.000741843 7 6 -0.000783779 -0.000413769 0.001317097 8 1 -0.000856513 0.000951739 0.001502320 9 6 -0.000217051 -0.000406411 -0.000134486 10 1 -0.000459428 -0.000157635 0.000571886 11 1 0.000011022 -0.000740167 -0.000315099 12 6 -0.000098204 0.000083612 -0.000300327 13 1 0.000264821 0.000278355 -0.000648774 14 1 -0.000782494 -0.000206077 -0.000269510 15 1 -0.000275681 0.000704437 0.000339293 16 8 0.000510334 0.000913750 -0.000617036 17 8 0.001316113 -0.000469224 -0.002071110 18 1 0.002003864 0.000495427 0.000420607 19 8 -0.002736880 -0.026323023 0.005738504 20 8 0.000775397 0.026766228 -0.005020006 ------------------------------------------------------------------- Cartesian Forces: Max 0.026766228 RMS 0.005001618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027766197 RMS 0.003077374 Search for a local minimum. Step number 8 out of a maximum of 97 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 5 4 7 6 8 ITU= 0 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00299 0.00439 0.00679 0.00820 Eigenvalues --- 0.01064 0.02088 0.02978 0.04209 0.04896 Eigenvalues --- 0.05231 0.05420 0.05504 0.05554 0.05625 Eigenvalues --- 0.05695 0.06705 0.08101 0.09248 0.12716 Eigenvalues --- 0.14663 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16045 0.16340 0.20313 0.20464 Eigenvalues --- 0.21812 0.22434 0.25022 0.27815 0.28108 Eigenvalues --- 0.29241 0.31588 0.32461 0.33887 0.33936 Eigenvalues --- 0.33977 0.34111 0.34215 0.34223 0.34239 Eigenvalues --- 0.34276 0.34445 0.36834 0.40767 0.46043 Eigenvalues --- 0.50781 0.52496 0.618771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54668430D-04 EMin= 2.29934246D-03 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.02385476 RMS(Int)= 0.00050910 Iteration 2 RMS(Cart)= 0.00050199 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 0.00075 0.00000 0.00199 0.00199 2.05774 R2 2.05526 0.00082 0.00000 0.00245 0.00245 2.05771 R3 2.05610 0.00078 0.00000 0.00247 0.00247 2.05857 R4 2.87479 0.00105 0.00000 0.00470 0.00471 2.87950 R5 2.06457 0.00088 0.00000 0.00298 0.00298 2.06755 R6 2.84008 0.00283 0.00000 0.01088 0.01088 2.85096 R7 2.68080 0.00186 0.00000 0.00540 0.00540 2.68620 R8 2.80968 0.00176 0.00000 0.00821 0.00822 2.81790 R9 2.49305 0.00147 0.00000 0.00031 0.00031 2.49335 R10 1.83227 0.00195 0.00000 0.00204 0.00204 1.83431 R11 2.05992 0.00074 0.00000 0.00206 0.00206 2.06198 R12 2.06059 0.00078 0.00000 0.00236 0.00236 2.06295 R13 2.89936 0.00151 0.00000 0.00750 0.00751 2.90687 R14 2.05734 0.00074 0.00000 0.00232 0.00232 2.05967 R15 2.05684 0.00084 0.00000 0.00245 0.00245 2.05929 R16 2.05641 0.00081 0.00000 0.00250 0.00250 2.05891 R17 2.68566 0.00033 0.00000 -0.00577 -0.00577 2.67989 R18 1.81813 0.00208 0.00000 0.00387 0.00387 1.82200 R19 2.82155 0.02777 0.00000 0.00000 0.00000 2.82155 A1 1.90111 -0.00016 0.00000 -0.00150 -0.00151 1.89960 A2 1.89492 -0.00014 0.00000 -0.00249 -0.00249 1.89243 A3 1.91570 0.00011 0.00000 0.00137 0.00137 1.91707 A4 1.90624 -0.00019 0.00000 -0.00205 -0.00206 1.90418 A5 1.92009 0.00021 0.00000 0.00340 0.00339 1.92349 A6 1.92541 0.00017 0.00000 0.00116 0.00116 1.92656 A7 1.92461 0.00010 0.00000 -0.00278 -0.00278 1.92183 A8 1.94926 -0.00051 0.00000 -0.00016 -0.00017 1.94908 A9 1.83737 -0.00051 0.00000 0.00180 0.00180 1.83918 A10 1.89206 -0.00003 0.00000 -0.00165 -0.00166 1.89040 A11 1.89344 -0.00029 0.00000 -0.00156 -0.00155 1.89188 A12 1.96627 0.00124 0.00000 0.00427 0.00427 1.97054 A13 2.13890 -0.00058 0.00000 -0.00076 -0.00076 2.13814 A14 2.08964 0.00084 0.00000 -0.00318 -0.00319 2.08645 A15 2.05349 -0.00025 0.00000 0.00369 0.00368 2.05717 A16 1.90343 -0.00007 0.00000 0.00018 0.00018 1.90361 A17 1.90608 -0.00004 0.00000 0.00171 0.00171 1.90779 A18 1.94796 0.00032 0.00000 0.00118 0.00118 1.94914 A19 1.87869 0.00000 0.00000 -0.00212 -0.00212 1.87657 A20 1.91258 -0.00009 0.00000 0.00000 0.00000 1.91258 A21 1.91375 -0.00013 0.00000 -0.00105 -0.00106 1.91269 A22 1.93268 0.00013 0.00000 0.00038 0.00038 1.93307 A23 1.92713 0.00012 0.00000 0.00362 0.00362 1.93076 A24 1.92646 0.00018 0.00000 0.00149 0.00149 1.92795 A25 1.89503 -0.00013 0.00000 -0.00210 -0.00210 1.89293 A26 1.88954 -0.00013 0.00000 -0.00132 -0.00132 1.88822 A27 1.89191 -0.00018 0.00000 -0.00228 -0.00229 1.88962 A28 1.88547 0.00182 0.00001 0.01650 0.01650 1.90197 A29 1.75795 -0.00028 0.00001 0.01335 0.01335 1.77131 A30 1.95844 0.00283 0.00000 0.00829 0.00829 1.96673 A31 1.74465 0.00049 0.00000 0.00664 0.00665 1.75130 D1 -1.03493 -0.00008 0.00000 -0.00086 -0.00086 -1.03579 D2 1.07003 -0.00039 0.00000 -0.00495 -0.00495 1.06507 D3 -3.07388 0.00049 0.00000 0.00134 0.00134 -3.07255 D4 1.05674 -0.00008 0.00000 0.00026 0.00026 1.05700 D5 -3.12149 -0.00039 0.00000 -0.00383 -0.00383 -3.12532 D6 -0.98221 0.00049 0.00000 0.00246 0.00246 -0.97976 D7 -3.12227 -0.00008 0.00000 0.00063 0.00063 -3.12163 D8 -1.01732 -0.00039 0.00000 -0.00346 -0.00346 -1.02077 D9 1.12196 0.00049 0.00000 0.00284 0.00283 1.12479 D10 -1.95084 -0.00007 -0.00001 -0.03116 -0.03117 -1.98201 D11 1.24367 -0.00033 0.00001 -0.02558 -0.02558 1.21809 D12 0.17302 -0.00028 -0.00001 -0.03586 -0.03586 0.13716 D13 -2.91566 -0.00055 0.00001 -0.03027 -0.03027 -2.94593 D14 2.26862 0.00010 -0.00001 -0.03624 -0.03625 2.23237 D15 -0.82005 -0.00016 0.00000 -0.03066 -0.03066 -0.85072 D16 3.03569 -0.00029 0.00001 0.00922 0.00923 3.04492 D17 0.97561 0.00000 0.00001 0.01226 0.01227 0.98788 D18 -1.11921 -0.00054 0.00002 0.01270 0.01272 -1.10648 D19 2.53126 -0.00006 0.00002 0.02952 0.02954 2.56080 D20 0.48257 0.00000 0.00002 0.03099 0.03102 0.51359 D21 -1.63630 -0.00002 0.00002 0.03040 0.03042 -1.60589 D22 -0.66221 0.00023 0.00000 0.02385 0.02385 -0.63836 D23 -2.71090 0.00029 0.00000 0.02533 0.02532 -2.68558 D24 1.45341 0.00027 0.00000 0.02473 0.02472 1.47814 D25 1.22947 0.00081 -0.00001 0.01992 0.01991 1.24938 D26 -1.86177 0.00057 0.00001 0.02535 0.02536 -1.83641 D27 1.04882 0.00001 0.00000 0.00135 0.00136 1.05017 D28 -3.13489 0.00001 0.00000 0.00135 0.00135 -3.13354 D29 -1.04335 -0.00002 0.00000 0.00179 0.00179 -1.04156 D30 -3.12407 0.00007 0.00000 0.00234 0.00235 -3.12173 D31 -1.02460 0.00006 0.00000 0.00234 0.00234 -1.02225 D32 1.06695 0.00004 0.00000 0.00278 0.00278 1.06973 D33 -1.06561 -0.00006 0.00000 -0.00086 -0.00086 -1.06647 D34 1.03387 -0.00006 0.00000 -0.00086 -0.00086 1.03301 D35 3.12541 -0.00009 0.00000 -0.00042 -0.00042 3.12499 D36 1.51027 0.00040 -0.00001 -0.00033 -0.00034 1.50993 D37 -1.86306 0.00023 -0.00005 0.05255 0.05250 -1.81056 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.097267 0.001800 NO RMS Displacement 0.023900 0.001200 NO Predicted change in Energy=-1.293781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888489 -1.608285 0.336629 2 1 0 1.466135 -2.597966 0.503578 3 1 0 2.793930 -1.708445 -0.259887 4 1 0 2.144342 -1.175561 1.303050 5 6 0 0.875913 -0.729251 -0.387142 6 1 0 0.606845 -1.178132 -1.347954 7 6 0 -0.384829 -0.549624 0.421767 8 1 0 0.186488 1.771486 -0.743988 9 6 0 -1.700810 -1.100279 -0.012458 10 1 0 -2.275311 -1.388081 0.869432 11 1 0 -1.536781 -2.001484 -0.606306 12 6 0 -2.500424 -0.077449 -0.837471 13 1 0 -1.951846 0.208529 -1.734814 14 1 0 -3.461223 -0.494206 -1.138615 15 1 0 -2.686870 0.822112 -0.251724 16 8 0 1.551583 0.495975 -0.637921 17 8 0 0.717622 1.329588 -1.425774 18 1 0 0.724112 1.759023 1.471168 19 8 0 -0.352585 0.173567 1.524872 20 8 0 -0.206425 1.634189 1.251793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088910 0.000000 3 H 1.088893 1.771205 0.000000 4 H 1.089349 1.767019 1.774458 0.000000 5 C 1.523763 2.152636 2.157268 2.159827 0.000000 6 H 2.159968 2.486459 2.499692 3.064592 1.094099 7 C 2.509180 2.761968 3.451380 2.750484 1.508664 8 H 3.935402 4.720808 4.375274 4.087620 2.618459 9 C 3.641840 3.541031 4.542441 4.064655 2.630123 10 H 4.203522 3.949188 5.203384 4.445956 3.455901 11 H 3.574382 3.256553 4.354416 4.228293 2.736367 12 C 4.794218 4.887229 5.569913 5.230825 3.468038 13 H 4.726506 4.956754 5.326593 5.284230 3.269843 14 H 5.660118 5.603701 6.432222 6.152100 4.408027 15 H 5.214105 5.432758 6.036800 5.454230 3.888250 16 O 2.343323 3.298909 2.558477 2.629214 1.421478 17 O 3.620510 4.439409 3.860051 3.969607 2.311413 18 H 3.739214 4.524399 4.393636 3.264522 3.109319 19 O 3.099892 3.468743 4.077731 2.846752 2.445421 20 O 3.967345 4.611770 4.739252 3.663800 3.073013 6 7 8 9 10 6 H 0.000000 7 C 2.123759 0.000000 8 H 3.040020 2.659499 0.000000 9 C 2.667374 1.491167 3.513412 0.000000 10 H 3.642487 2.115972 4.318153 1.091152 0.000000 11 H 2.413107 2.119393 4.150170 1.091664 1.760538 12 C 3.335748 2.506865 3.262942 1.538249 2.163782 13 H 2.935880 2.771494 2.827904 2.177731 3.071790 14 H 4.130467 3.449937 4.312178 2.175916 2.497530 15 H 4.006402 2.763086 3.065912 2.173741 2.512235 16 O 2.049222 2.442521 1.871273 3.676587 4.524037 17 O 2.511371 2.856614 0.970675 3.708170 4.648801 18 H 4.072847 2.767823 2.279498 4.031998 4.388951 19 O 3.316734 1.319426 2.826954 2.409103 2.562269 20 O 3.915257 2.343034 2.038718 3.362860 3.682473 11 12 13 14 15 11 H 0.000000 12 C 2.164245 0.000000 13 H 2.515943 1.089929 0.000000 14 H 2.501743 1.089729 1.768476 0.000000 15 H 3.069385 1.089528 1.765305 1.766038 0.000000 16 O 3.971939 4.097243 3.682366 5.134139 4.268489 17 O 4.104863 3.561133 2.911758 4.568526 3.636824 18 H 4.854787 4.370364 4.454560 5.422641 3.934585 19 O 3.267275 3.202637 3.631034 4.147736 3.004295 20 O 4.294240 3.543608 3.741500 4.564846 3.012082 16 17 18 19 20 16 O 0.000000 17 O 1.418138 0.000000 18 H 2.593889 2.928606 0.000000 19 O 2.899565 3.344853 1.917246 0.000000 20 O 2.820841 2.848861 0.964162 1.493101 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 6 0 -1.977390 1.518941 0.219303 2 1 0 -1.601068 2.534104 0.335711 3 1 0 -2.879379 1.546030 -0.390098 4 1 0 -2.225114 1.128303 1.205566 5 6 0 -0.918689 0.648042 -0.445935 6 1 0 -0.658543 1.055692 -1.427362 7 6 0 0.339269 0.569083 0.383145 8 1 0 -0.115534 -1.835074 -0.659028 9 6 0 1.634635 1.153604 -0.068453 10 1 0 2.185602 1.514220 0.801607 11 1 0 1.437923 2.013024 -0.712217 12 6 0 2.488113 0.124256 -0.828865 13 1 0 1.963142 -0.234221 -1.714216 14 1 0 3.433027 0.566563 -1.143524 15 1 0 2.707241 -0.732963 -0.193074 16 8 0 -1.536701 -0.617950 -0.635481 17 8 0 -0.657688 -1.454997 -1.368831 18 1 0 -0.678874 -1.726448 1.547091 19 8 0 0.326147 -0.093896 1.523835 20 8 0 0.247737 -1.572255 1.329774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7840117 1.3091498 1.2124330 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 515.5671381669 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 = 515.5548544213 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.79D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.010905 0.001379 -0.005080 Ang= 1.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 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) = -497.848719676 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 0.000120426 0.001141278 -0.000009329 2 1 -0.000226180 0.000054640 -0.000200466 3 1 -0.000119211 0.000136684 -0.000096223 4 1 -0.000036143 0.000027671 -0.000065828 5 6 -0.002095712 -0.000709803 -0.000892831 6 1 -0.000022342 0.000000246 0.000089819 7 6 0.000046790 -0.000162351 -0.001020972 8 1 0.000195186 -0.000615250 0.001114233 9 6 0.000087468 0.000620820 -0.000250231 10 1 0.000174078 0.000332273 0.000064028 11 1 0.000139505 0.000087967 -0.000047880 12 6 0.000431900 -0.000031294 -0.000011627 13 1 0.000025761 -0.000029486 0.000107944 14 1 0.000105755 -0.000331542 0.000202078 15 1 0.000060499 -0.000095476 0.000080271 16 8 0.001939388 0.000275420 0.002836056 17 8 -0.001369986 -0.000334905 -0.002001096 18 1 0.000341506 -0.000414489 0.000512360 19 8 -0.002308091 -0.026277178 0.005971171 20 8 0.002509405 0.026324774 -0.006381475 ------------------------------------------------------------------- Cartesian Forces: Max 0.026324774 RMS 0.005001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026700621 RMS 0.002959163 Search for a local minimum. Step number 9 out of a maximum of 97 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 5 4 7 6 8 9 DE= -3.27D-06 DEPred=-1.29D-04 R= 2.53D-02 Trust test= 2.53D-02 RLast= 1.27D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00299 0.00458 0.00594 0.00797 Eigenvalues --- 0.01075 0.02162 0.03182 0.04196 0.04927 Eigenvalues --- 0.05414 0.05484 0.05526 0.05596 0.05674 Eigenvalues --- 0.05896 0.06996 0.08140 0.09260 0.12722 Eigenvalues --- 0.15926 0.15972 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.16163 0.16939 0.20427 0.21039 Eigenvalues --- 0.21883 0.23960 0.25800 0.27725 0.28896 Eigenvalues --- 0.30180 0.32314 0.33408 0.33870 0.33930 Eigenvalues --- 0.34020 0.34129 0.34213 0.34225 0.34238 Eigenvalues --- 0.34278 0.35311 0.37333 0.41811 0.50327 Eigenvalues --- 0.51169 0.52213 0.638351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.08253278D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50612 0.49388 Iteration 1 RMS(Cart)= 0.00916251 RMS(Int)= 0.00015730 Iteration 2 RMS(Cart)= 0.00016480 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 0.00001 -0.00098 0.00133 0.00035 2.05809 R2 2.05771 -0.00006 -0.00121 0.00137 0.00016 2.05787 R3 2.05857 -0.00005 -0.00122 0.00132 0.00010 2.05867 R4 2.87950 -0.00113 -0.00232 0.00048 -0.00185 2.87765 R5 2.06755 -0.00007 -0.00147 0.00148 0.00001 2.06756 R6 2.85096 -0.00176 -0.00538 0.00280 -0.00258 2.84839 R7 2.68620 -0.00056 -0.00267 0.00215 -0.00051 2.68569 R8 2.81790 -0.00115 -0.00406 0.00183 -0.00223 2.81566 R9 2.49335 -0.00010 -0.00015 0.00111 0.00096 2.49432 R10 1.83431 0.00039 -0.00101 0.00270 0.00170 1.83601 R11 2.06198 -0.00013 -0.00102 0.00115 0.00014 2.06211 R12 2.06295 -0.00003 -0.00116 0.00136 0.00020 2.06315 R13 2.90687 -0.00085 -0.00371 0.00200 -0.00170 2.90517 R14 2.05967 -0.00008 -0.00115 0.00122 0.00007 2.05974 R15 2.05929 -0.00002 -0.00121 0.00147 0.00026 2.05955 R16 2.05891 -0.00005 -0.00124 0.00139 0.00015 2.05906 R17 2.67989 0.00062 0.00285 0.00072 0.00357 2.68346 R18 1.82200 0.00039 -0.00191 0.00272 0.00081 1.82281 R19 2.82155 0.02670 0.00000 0.00000 0.00000 2.82155 A1 1.89960 0.00024 0.00074 -0.00017 0.00058 1.90018 A2 1.89243 0.00021 0.00123 0.00005 0.00128 1.89371 A3 1.91707 -0.00038 -0.00067 -0.00071 -0.00138 1.91569 A4 1.90418 0.00012 0.00102 -0.00034 0.00068 1.90486 A5 1.92349 -0.00022 -0.00168 0.00022 -0.00145 1.92203 A6 1.92656 0.00005 -0.00057 0.00092 0.00035 1.92691 A7 1.92183 -0.00008 0.00137 0.00046 0.00183 1.92366 A8 1.94908 0.00095 0.00009 0.00061 0.00068 1.94977 A9 1.83918 -0.00034 -0.00089 -0.00369 -0.00458 1.83459 A10 1.89040 0.00008 0.00082 0.00175 0.00257 1.89297 A11 1.89188 0.00061 0.00077 0.00173 0.00250 1.89438 A12 1.97054 -0.00122 -0.00211 -0.00090 -0.00301 1.96753 A13 2.13814 0.00048 0.00038 -0.00019 0.00018 2.13832 A14 2.08645 -0.00125 0.00157 -0.00135 0.00022 2.08668 A15 2.05717 0.00075 -0.00182 0.00117 -0.00065 2.05653 A16 1.90361 -0.00020 -0.00009 -0.00086 -0.00095 1.90266 A17 1.90779 -0.00010 -0.00084 -0.00012 -0.00097 1.90683 A18 1.94914 0.00020 -0.00058 0.00123 0.00065 1.94979 A19 1.87657 0.00017 0.00105 0.00040 0.00145 1.87802 A20 1.91258 0.00000 0.00000 -0.00014 -0.00014 1.91243 A21 1.91269 -0.00007 0.00052 -0.00053 -0.00001 1.91268 A22 1.93307 0.00004 -0.00019 0.00074 0.00055 1.93362 A23 1.93076 -0.00055 -0.00179 -0.00114 -0.00293 1.92782 A24 1.92795 -0.00008 -0.00073 0.00048 -0.00025 1.92770 A25 1.89293 0.00026 0.00104 0.00012 0.00116 1.89409 A26 1.88822 0.00008 0.00065 0.00011 0.00076 1.88898 A27 1.88962 0.00027 0.00113 -0.00031 0.00082 1.89044 A28 1.90197 -0.00426 -0.00815 -0.00293 -0.01108 1.89089 A29 1.77131 -0.00220 -0.00660 -0.00722 -0.01381 1.75750 A30 1.96673 -0.00252 -0.00409 0.00057 -0.00352 1.96321 A31 1.75130 -0.00099 -0.00328 -0.00060 -0.00389 1.74741 D1 -1.03579 0.00000 0.00043 0.00281 0.00323 -1.03256 D2 1.06507 0.00067 0.00245 0.00572 0.00817 1.07324 D3 -3.07255 -0.00049 -0.00066 0.00258 0.00192 -3.07063 D4 1.05700 -0.00008 -0.00013 0.00229 0.00216 1.05916 D5 -3.12532 0.00059 0.00189 0.00521 0.00710 -3.11822 D6 -0.97976 -0.00057 -0.00121 0.00206 0.00085 -0.97891 D7 -3.12163 -0.00004 -0.00031 0.00261 0.00229 -3.11934 D8 -1.02077 0.00062 0.00171 0.00553 0.00723 -1.01354 D9 1.12479 -0.00053 -0.00140 0.00238 0.00098 1.12577 D10 -1.98201 -0.00050 0.01539 -0.01423 0.00116 -1.98085 D11 1.21809 -0.00019 0.01263 -0.00668 0.00596 1.22405 D12 0.13716 0.00006 0.01771 -0.01210 0.00560 0.14276 D13 -2.94593 0.00036 0.01495 -0.00455 0.01041 -2.93552 D14 2.23237 0.00011 0.01790 -0.00931 0.00859 2.24096 D15 -0.85072 0.00041 0.01514 -0.00175 0.01339 -0.83732 D16 3.04492 0.00003 -0.00456 0.00377 -0.00080 3.04412 D17 0.98788 0.00000 -0.00606 0.00432 -0.00175 0.98613 D18 -1.10648 0.00026 -0.00628 0.00151 -0.00477 -1.11126 D19 2.56080 0.00026 -0.01459 0.01837 0.00378 2.56458 D20 0.51359 0.00023 -0.01532 0.01845 0.00313 0.51671 D21 -1.60589 0.00026 -0.01502 0.01840 0.00337 -1.60251 D22 -0.63836 -0.00010 -0.01178 0.01085 -0.00092 -0.63928 D23 -2.68558 -0.00013 -0.01251 0.01093 -0.00157 -2.68715 D24 1.47814 -0.00010 -0.01221 0.01088 -0.00132 1.47681 D25 1.24938 -0.00098 -0.00983 -0.00118 -0.01101 1.23837 D26 -1.83641 -0.00068 -0.01253 0.00607 -0.00645 -1.84286 D27 1.05017 0.00004 -0.00067 -0.00239 -0.00306 1.04711 D28 -3.13354 0.00003 -0.00067 -0.00251 -0.00318 -3.13672 D29 -1.04156 -0.00003 -0.00088 -0.00332 -0.00421 -1.04577 D30 -3.12173 -0.00007 -0.00116 -0.00277 -0.00393 -3.12566 D31 -1.02225 -0.00008 -0.00116 -0.00289 -0.00405 -1.02630 D32 1.06973 -0.00015 -0.00137 -0.00370 -0.00508 1.06465 D33 -1.06647 0.00009 0.00042 -0.00268 -0.00226 -1.06873 D34 1.03301 0.00008 0.00042 -0.00280 -0.00237 1.03063 D35 3.12499 0.00001 0.00021 -0.00361 -0.00341 3.12158 D36 1.50993 -0.00046 0.00017 0.00297 0.00314 1.51307 D37 -1.81056 -0.00057 -0.02593 -0.00989 -0.03582 -1.84638 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.034878 0.001800 NO RMS Displacement 0.009134 0.001200 NO Predicted change in Energy=-8.636149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886352 -1.607874 0.333470 2 1 0 1.465352 -2.599448 0.493681 3 1 0 2.792996 -1.702200 -0.262326 4 1 0 2.138740 -1.178767 1.302469 5 6 0 0.873845 -0.729205 -0.388784 6 1 0 0.605524 -1.174450 -1.351500 7 6 0 -0.384761 -0.547846 0.420520 8 1 0 0.184624 1.757834 -0.727574 9 6 0 -1.700491 -1.098350 -0.010590 10 1 0 -2.274750 -1.380385 0.873408 11 1 0 -1.536683 -2.002499 -0.600201 12 6 0 -2.499021 -0.079698 -0.840130 13 1 0 -1.949545 0.203914 -1.737721 14 1 0 -3.458315 -0.501114 -1.140085 15 1 0 -2.688086 0.821276 -0.257254 16 8 0 1.552366 0.495871 -0.630910 17 8 0 0.710969 1.324349 -1.419677 18 1 0 0.726855 1.763192 1.488326 19 8 0 -0.352525 0.182109 1.519773 20 8 0 -0.195094 1.638996 1.233336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089095 0.000000 3 H 1.088978 1.771790 0.000000 4 H 1.089400 1.768028 1.774998 0.000000 5 C 1.522787 2.150914 2.155423 2.159260 0.000000 6 H 2.160440 2.484877 2.499971 3.065016 1.094103 7 C 2.507827 2.763574 3.449196 2.746627 1.507301 8 H 3.917867 4.702939 4.357969 4.069800 2.602915 9 C 3.639154 3.539795 4.540863 4.058361 2.628024 10 H 4.202149 3.952046 5.203413 4.438878 3.454101 11 H 3.569963 3.250406 4.353212 4.219884 2.734341 12 C 4.790006 4.883077 5.565233 5.225659 3.464362 13 H 4.720859 4.949698 5.319940 5.279076 3.265253 14 H 5.653472 5.595953 6.425882 6.144291 4.402737 15 H 5.212984 5.432891 6.034088 5.452629 3.886984 16 O 2.338230 3.294431 2.550791 2.624158 1.421206 17 O 3.612891 4.430148 3.851532 3.964114 2.303553 18 H 3.747294 4.535121 4.398030 3.268499 3.123650 19 O 3.102245 3.477729 4.076861 2.847034 2.444803 20 O 3.960346 4.611787 4.725387 3.659419 3.063051 6 7 8 9 10 6 H 0.000000 7 C 2.124465 0.000000 8 H 3.027331 2.637893 0.000000 9 C 2.668621 1.489985 3.496500 0.000000 10 H 3.645353 2.114305 4.296520 1.091224 0.000000 11 H 2.416436 2.117737 4.137539 1.091769 1.761616 12 C 3.331393 2.505692 3.254404 1.537348 2.162937 13 H 2.928725 2.769782 2.826613 2.177361 3.071442 14 H 4.124665 3.447376 4.306276 2.173107 2.495616 15 H 4.003519 2.763906 3.057908 2.172821 2.509294 16 O 2.050788 2.438711 1.863494 3.675244 4.519969 17 O 2.501952 2.844655 0.971574 3.697315 4.635552 18 H 4.087674 2.777912 2.281284 4.040691 4.389742 19 O 3.316974 1.319936 2.796785 2.408028 2.560102 20 O 3.903568 2.340709 2.000869 3.362534 3.683908 11 12 13 14 15 11 H 0.000000 12 C 2.163521 0.000000 13 H 2.516479 1.089967 0.000000 14 H 2.497660 1.089866 1.769355 0.000000 15 H 3.068721 1.089608 1.765888 1.766737 0.000000 16 O 3.973036 4.097412 3.684243 5.134214 4.269301 17 O 4.097731 3.551234 2.904284 4.559980 3.627380 18 H 4.864769 4.384545 4.472342 5.436108 3.949187 19 O 3.266349 3.200802 3.627977 4.145790 3.003532 20 O 4.292110 3.544186 3.736942 4.567473 3.017537 16 17 18 19 20 16 O 0.000000 17 O 1.420027 0.000000 18 H 2.603600 2.940973 0.000000 19 O 2.890068 3.328077 1.914647 0.000000 20 O 2.799243 2.821069 0.964590 1.493101 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 6 0 -1.973709 1.519594 0.227133 2 1 0 -1.597834 2.534452 0.349232 3 1 0 -2.874398 1.548737 -0.384246 4 1 0 -2.222265 1.122340 1.210597 5 6 0 -0.913823 0.655077 -0.442293 6 1 0 -0.650134 1.069400 -1.419977 7 6 0 0.338935 0.563529 0.390876 8 1 0 -0.114166 -1.812169 -0.662328 9 6 0 1.636401 1.151226 -0.046443 10 1 0 2.184628 1.495846 0.831882 11 1 0 1.443179 2.021065 -0.677321 12 6 0 2.490125 0.133091 -0.819743 13 1 0 1.966929 -0.212621 -1.711246 14 1 0 3.435030 0.582208 -1.125120 15 1 0 2.708544 -0.732778 -0.195396 16 8 0 -1.535760 -0.607529 -0.639394 17 8 0 -0.647938 -1.432228 -1.379746 18 1 0 -0.689263 -1.745004 1.544255 19 8 0 0.321149 -0.118848 1.520600 20 8 0 0.230321 -1.592217 1.296351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7923597 1.3150462 1.2144908 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 516.2441962958 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 = 516.2319191897 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.76D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006479 0.001872 0.000923 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848806597 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 -0.000047414 0.000025260 0.000075502 2 1 0.000060563 0.000029259 -0.000012239 3 1 -0.000131184 0.000051051 0.000018440 4 1 -0.000049265 -0.000034113 -0.000123767 5 6 -0.000171553 -0.000243046 0.000062718 6 1 0.000030324 0.000123457 0.000156280 7 6 -0.000119017 -0.000091853 -0.000333767 8 1 -0.000018601 0.000107950 -0.000164487 9 6 0.000042350 0.000159011 -0.000051787 10 1 0.000102402 0.000173884 -0.000073036 11 1 0.000025007 0.000064880 0.000050174 12 6 0.000096446 -0.000024722 -0.000132001 13 1 -0.000049980 -0.000032455 0.000154140 14 1 0.000107998 -0.000050938 0.000101463 15 1 0.000031089 -0.000098639 -0.000029196 16 8 0.000523775 -0.000409785 0.000400642 17 8 -0.000531032 0.000450414 -0.000237712 18 1 -0.000218138 -0.000120729 -0.000088972 19 8 -0.002724236 -0.026681269 0.005508701 20 8 0.003040467 0.026602385 -0.005281095 ------------------------------------------------------------------- Cartesian Forces: Max 0.026681269 RMS 0.004993705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027169345 RMS 0.002916680 Search for a local minimum. Step number 10 out of a maximum of 97 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 5 4 7 6 8 9 10 DE= -8.69D-05 DEPred=-8.64D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 8.4090D-02 1.5620D-01 Trust test= 1.01D+00 RLast= 5.21D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00229 0.00297 0.00414 0.00581 0.00806 Eigenvalues --- 0.01091 0.02284 0.03216 0.04195 0.04906 Eigenvalues --- 0.05411 0.05490 0.05527 0.05599 0.05681 Eigenvalues --- 0.06048 0.07030 0.08176 0.09263 0.12719 Eigenvalues --- 0.15725 0.15981 0.16000 0.16000 0.16006 Eigenvalues --- 0.16019 0.16150 0.17289 0.20441 0.20780 Eigenvalues --- 0.21864 0.23630 0.25323 0.28030 0.29596 Eigenvalues --- 0.29786 0.32676 0.33061 0.33915 0.33932 Eigenvalues --- 0.34005 0.34118 0.34223 0.34228 0.34248 Eigenvalues --- 0.34291 0.35078 0.38623 0.41893 0.49460 Eigenvalues --- 0.51278 0.52725 0.631331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.71261292D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92367 0.01906 0.05726 Iteration 1 RMS(Cart)= 0.00781284 RMS(Int)= 0.00003500 Iteration 2 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00005 -0.00014 0.00019 0.00005 2.05814 R2 2.05787 -0.00013 -0.00015 0.00000 -0.00015 2.05772 R3 2.05867 -0.00013 -0.00015 -0.00003 -0.00018 2.05849 R4 2.87765 -0.00017 -0.00013 -0.00036 -0.00049 2.87716 R5 2.06756 -0.00020 -0.00017 -0.00017 -0.00034 2.06722 R6 2.84839 -0.00039 -0.00043 -0.00041 -0.00084 2.84755 R7 2.68569 0.00012 -0.00027 0.00084 0.00057 2.68626 R8 2.81566 -0.00039 -0.00030 -0.00055 -0.00085 2.81482 R9 2.49432 0.00001 -0.00009 0.00025 0.00016 2.49448 R10 1.83601 -0.00006 -0.00025 0.00043 0.00019 1.83619 R11 2.06211 -0.00016 -0.00013 -0.00016 -0.00028 2.06183 R12 2.06315 -0.00008 -0.00015 0.00014 -0.00001 2.06313 R13 2.90517 -0.00028 -0.00030 -0.00036 -0.00066 2.90451 R14 2.05974 -0.00016 -0.00014 -0.00013 -0.00027 2.05947 R15 2.05955 -0.00010 -0.00016 0.00009 -0.00007 2.05948 R16 2.05906 -0.00010 -0.00015 0.00007 -0.00009 2.05897 R17 2.68346 0.00087 0.00006 0.00221 0.00227 2.68573 R18 1.82281 -0.00025 -0.00028 0.00024 -0.00004 1.82277 R19 2.82155 0.02717 0.00000 0.00000 0.00000 2.82155 A1 1.90018 0.00001 0.00004 -0.00005 -0.00001 1.90016 A2 1.89371 0.00000 0.00004 0.00013 0.00018 1.89389 A3 1.91569 0.00008 0.00003 0.00044 0.00047 1.91615 A4 1.90486 0.00005 0.00007 0.00001 0.00008 1.90493 A5 1.92203 -0.00011 -0.00008 -0.00059 -0.00067 1.92136 A6 1.92691 -0.00003 -0.00009 0.00007 -0.00003 1.92689 A7 1.92366 0.00002 0.00002 0.00061 0.00063 1.92429 A8 1.94977 -0.00001 -0.00004 0.00016 0.00012 1.94989 A9 1.83459 0.00004 0.00025 -0.00053 -0.00028 1.83431 A10 1.89297 0.00001 -0.00010 0.00061 0.00051 1.89348 A11 1.89438 -0.00002 -0.00010 0.00007 -0.00004 1.89434 A12 1.96753 -0.00005 -0.00001 -0.00093 -0.00094 1.96659 A13 2.13832 -0.00001 0.00003 -0.00007 -0.00004 2.13828 A14 2.08668 -0.00016 0.00017 -0.00117 -0.00101 2.08567 A15 2.05653 0.00017 -0.00016 0.00113 0.00097 2.05750 A16 1.90266 -0.00009 0.00006 -0.00086 -0.00080 1.90186 A17 1.90683 -0.00005 -0.00002 -0.00028 -0.00031 1.90652 A18 1.94979 0.00013 -0.00012 0.00079 0.00067 1.95046 A19 1.87802 0.00006 0.00001 0.00071 0.00072 1.87874 A20 1.91243 -0.00001 0.00001 0.00005 0.00006 1.91249 A21 1.91268 -0.00006 0.00006 -0.00041 -0.00035 1.91233 A22 1.93362 0.00000 -0.00006 0.00028 0.00022 1.93384 A23 1.92782 -0.00016 0.00002 -0.00115 -0.00113 1.92669 A24 1.92770 -0.00002 -0.00007 0.00001 -0.00006 1.92764 A25 1.89409 0.00009 0.00003 0.00057 0.00060 1.89469 A26 1.88898 0.00002 0.00002 0.00019 0.00021 1.88919 A27 1.89044 0.00007 0.00007 0.00014 0.00021 1.89065 A28 1.89089 0.00007 -0.00010 -0.00029 -0.00039 1.89050 A29 1.75750 0.00033 0.00029 0.00102 0.00131 1.75881 A30 1.96321 -0.00043 -0.00021 -0.00121 -0.00142 1.96179 A31 1.74741 -0.00015 -0.00008 -0.00098 -0.00106 1.74635 D1 -1.03256 0.00001 -0.00020 0.00242 0.00222 -1.03033 D2 1.07324 0.00004 -0.00034 0.00372 0.00338 1.07662 D3 -3.07063 0.00000 -0.00022 0.00234 0.00212 -3.06851 D4 1.05916 0.00001 -0.00018 0.00226 0.00208 1.06125 D5 -3.11822 0.00003 -0.00032 0.00356 0.00324 -3.11498 D6 -0.97891 0.00000 -0.00021 0.00218 0.00197 -0.97693 D7 -3.11934 -0.00002 -0.00021 0.00194 0.00173 -3.11761 D8 -1.01354 0.00001 -0.00035 0.00324 0.00288 -1.01066 D9 1.12577 -0.00003 -0.00024 0.00186 0.00162 1.12739 D10 -1.98085 -0.00001 0.00170 -0.00734 -0.00565 -1.98650 D11 1.22405 -0.00001 0.00101 -0.00524 -0.00423 1.21982 D12 0.14276 0.00002 0.00163 -0.00607 -0.00444 0.13832 D13 -2.93552 0.00002 0.00094 -0.00396 -0.00302 -2.93855 D14 2.24096 -0.00002 0.00142 -0.00615 -0.00473 2.23623 D15 -0.83732 -0.00002 0.00073 -0.00405 -0.00331 -0.84064 D16 3.04412 0.00001 -0.00047 -0.00067 -0.00113 3.04299 D17 0.98613 -0.00003 -0.00057 -0.00112 -0.00169 0.98444 D18 -1.11126 -0.00001 -0.00036 -0.00135 -0.00172 -1.11297 D19 2.56458 0.00007 -0.00198 0.01391 0.01193 2.57651 D20 0.51671 0.00007 -0.00201 0.01371 0.01169 0.52841 D21 -1.60251 0.00008 -0.00200 0.01390 0.01190 -1.59061 D22 -0.63928 0.00006 -0.00130 0.01176 0.01047 -0.62882 D23 -2.68715 0.00006 -0.00133 0.01156 0.01023 -2.67692 D24 1.47681 0.00008 -0.00131 0.01175 0.01044 1.48725 D25 1.23837 0.00001 -0.00030 -0.00116 -0.00146 1.23691 D26 -1.84286 0.00001 -0.00096 0.00088 -0.00008 -1.84294 D27 1.04711 0.00001 0.00016 -0.00146 -0.00130 1.04581 D28 -3.13672 0.00002 0.00017 -0.00132 -0.00115 -3.13787 D29 -1.04577 -0.00001 0.00022 -0.00188 -0.00166 -1.04743 D30 -3.12566 -0.00002 0.00017 -0.00199 -0.00183 -3.12748 D31 -1.02630 -0.00001 0.00017 -0.00185 -0.00168 -1.02798 D32 1.06465 -0.00004 0.00023 -0.00242 -0.00219 1.06247 D33 -1.06873 0.00001 0.00022 -0.00134 -0.00112 -1.06984 D34 1.03063 0.00002 0.00023 -0.00120 -0.00097 1.02966 D35 3.12158 0.00000 0.00028 -0.00176 -0.00148 3.12011 D36 1.51307 0.00010 -0.00022 0.00274 0.00252 1.51559 D37 -1.84638 0.00008 -0.00027 0.01590 0.01563 -1.83075 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.022523 0.001800 NO RMS Displacement 0.007806 0.001200 NO Predicted change in Energy=-6.203416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886532 -1.605337 0.332437 2 1 0 1.469468 -2.598899 0.490788 3 1 0 2.792937 -1.694852 -0.264320 4 1 0 2.137992 -1.177245 1.302022 5 6 0 0.870949 -0.728776 -0.387508 6 1 0 0.601871 -1.173381 -1.350106 7 6 0 -0.385929 -0.549728 0.424171 8 1 0 0.175454 1.759659 -0.726564 9 6 0 -1.702499 -1.096533 -0.007532 10 1 0 -2.279973 -1.370382 0.876760 11 1 0 -1.540770 -2.004727 -0.591462 12 6 0 -2.494420 -0.080028 -0.845356 13 1 0 -1.941000 0.196917 -1.742431 14 1 0 -3.453788 -0.500862 -1.145754 15 1 0 -2.682842 0.824553 -0.267973 16 8 0 1.546521 0.498303 -0.629515 17 8 0 0.701698 1.325301 -1.418335 18 1 0 0.736663 1.751273 1.481548 19 8 0 -0.350345 0.176707 1.525753 20 8 0 -0.190165 1.633744 1.241611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089120 0.000000 3 H 1.088900 1.771739 0.000000 4 H 1.089307 1.768085 1.774907 0.000000 5 C 1.522527 2.151044 2.154650 2.158943 0.000000 6 H 2.160530 2.484696 2.500327 3.064876 1.093925 7 C 2.507349 2.765146 3.448263 2.744918 1.506858 8 H 3.920773 4.706744 4.358730 4.073343 2.605950 9 C 3.640824 3.544968 4.542342 4.058426 2.627215 10 H 4.208474 3.964408 5.209775 4.442586 3.455190 11 H 3.572044 3.253588 4.357070 4.219395 2.736062 12 C 4.786073 4.882867 5.558903 5.222486 3.457774 13 H 4.712027 4.943191 5.307896 5.272115 3.255730 14 H 5.650126 5.596291 6.420601 6.141426 4.396616 15 H 5.209993 5.434833 6.027567 5.450919 3.880276 16 O 2.338003 3.294491 2.548892 2.624525 1.421509 17 O 3.613540 4.430977 3.850500 3.965604 2.304448 18 H 3.729543 4.521350 4.376311 3.251488 3.108384 19 O 3.098919 3.476616 4.072753 2.841666 2.443773 20 O 3.953595 4.607969 4.716596 3.650428 3.059656 6 7 8 9 10 6 H 0.000000 7 C 2.124324 0.000000 8 H 3.028755 2.640569 0.000000 9 C 2.668057 1.489538 3.493071 0.000000 10 H 3.647295 2.113224 4.289163 1.091073 0.000000 11 H 2.420245 2.117119 4.139357 1.091763 1.761956 12 C 3.322229 2.505604 3.244501 1.537000 2.162564 13 H 2.915103 2.769457 2.820200 2.177101 3.071073 14 H 4.116116 3.446566 4.296169 2.171955 2.494888 15 H 3.994006 2.764692 3.042134 2.172435 2.508078 16 O 2.050889 2.437824 1.865546 3.672397 4.516957 17 O 2.501606 2.844906 0.971672 3.692670 4.628663 18 H 4.073087 2.769993 2.278329 4.034461 4.382989 19 O 3.316628 1.320021 2.802701 2.408407 2.556978 20 O 3.901829 2.339675 2.005803 3.361834 3.677660 11 12 13 14 15 11 H 0.000000 12 C 2.162956 0.000000 13 H 2.516377 1.089824 0.000000 14 H 2.495694 1.089829 1.769589 0.000000 15 H 3.068192 1.089560 1.765866 1.766800 0.000000 16 O 3.974667 4.087818 3.673176 5.125224 4.257307 17 O 4.098960 3.538139 2.891737 4.547223 3.609597 18 H 4.857120 4.382698 4.469893 5.434584 3.951284 19 O 3.264715 3.207044 3.634779 4.150591 3.012922 20 O 4.292174 3.549935 3.746252 4.572449 3.024412 16 17 18 19 20 16 O 0.000000 17 O 1.421228 0.000000 18 H 2.585033 2.931211 0.000000 19 O 2.889067 3.330723 1.913844 0.000000 20 O 2.793997 2.822388 0.964569 1.493101 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 6 0 -1.974112 1.518590 0.213269 2 1 0 -1.601830 2.535282 0.331275 3 1 0 -2.872365 1.541604 -0.401805 4 1 0 -2.225238 1.125784 1.197763 5 6 0 -0.909816 0.653453 -0.447717 6 1 0 -0.641908 1.063814 -1.425726 7 6 0 0.338337 0.565992 0.391977 8 1 0 -0.105027 -1.816234 -0.657325 9 6 0 1.638649 1.147607 -0.043493 10 1 0 2.187882 1.486627 0.836194 11 1 0 1.449915 2.019937 -0.672273 12 6 0 2.487515 0.127806 -0.819254 13 1 0 1.962675 -0.213877 -1.711168 14 1 0 3.433842 0.574620 -1.123472 15 1 0 2.702883 -0.740089 -0.196746 16 8 0 -1.529064 -0.611179 -0.642464 17 8 0 -0.636155 -1.437318 -1.377375 18 1 0 -0.706501 -1.728958 1.538443 19 8 0 0.312888 -0.109238 1.525940 20 8 0 0.218862 -1.583414 1.308416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7907808 1.3157744 1.2182600 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 516.3877707485 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 = 516.3754734181 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.77D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002298 0.001931 0.000178 Ang= 0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848811915 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 0.000035503 -0.000029711 0.000008385 2 1 0.000039875 0.000072462 -0.000012690 3 1 -0.000055322 0.000001836 0.000024819 4 1 -0.000026335 -0.000032956 -0.000066576 5 6 -0.000202933 -0.000116988 0.000122892 6 1 0.000040289 0.000071233 0.000080502 7 6 -0.000072915 -0.000165312 -0.000245389 8 1 0.000200767 -0.000147585 -0.000151684 9 6 0.000056608 0.000074129 0.000033101 10 1 0.000048645 0.000075991 -0.000062092 11 1 -0.000010401 0.000010135 0.000045172 12 6 -0.000038101 -0.000044938 -0.000110689 13 1 -0.000045608 -0.000010731 0.000084202 14 1 0.000060398 0.000028117 0.000032693 15 1 0.000011936 -0.000053137 -0.000030918 16 8 0.000098950 0.000046002 -0.000098326 17 8 -0.000131553 0.000140151 0.000081349 18 1 -0.000241531 0.000081141 0.000003009 19 8 -0.002829024 -0.026406952 0.005313621 20 8 0.003060752 0.026407112 -0.005051380 ------------------------------------------------------------------- Cartesian Forces: Max 0.026407112 RMS 0.004943437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027110529 RMS 0.002908200 Search for a local minimum. Step number 11 out of a maximum of 97 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 5 4 7 6 8 9 10 11 DE= -5.32D-06 DEPred=-6.20D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.4142D-01 1.0441D-01 Trust test= 8.57D-01 RLast= 3.48D-02 DXMaxT set to 1.04D-01 ITU= 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00220 0.00256 0.00325 0.00667 0.01012 Eigenvalues --- 0.01146 0.02356 0.03153 0.04196 0.04890 Eigenvalues --- 0.05418 0.05495 0.05523 0.05611 0.05675 Eigenvalues --- 0.06188 0.07030 0.08184 0.09263 0.12708 Eigenvalues --- 0.15396 0.15982 0.16000 0.16001 0.16004 Eigenvalues --- 0.16020 0.16595 0.17246 0.19608 0.20545 Eigenvalues --- 0.21883 0.23646 0.25201 0.27952 0.29096 Eigenvalues --- 0.30442 0.32377 0.33854 0.33912 0.33960 Eigenvalues --- 0.34093 0.34182 0.34228 0.34243 0.34266 Eigenvalues --- 0.34379 0.34853 0.39725 0.41958 0.50876 Eigenvalues --- 0.52213 0.53195 0.686851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.50243575D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90928 0.18829 -0.06447 -0.03310 Iteration 1 RMS(Cart)= 0.01090831 RMS(Int)= 0.00005137 Iteration 2 RMS(Cart)= 0.00006974 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00008 0.00010 -0.00022 -0.00012 2.05801 R2 2.05772 -0.00006 0.00011 -0.00033 -0.00022 2.05750 R3 2.05849 -0.00008 0.00011 -0.00039 -0.00029 2.05821 R4 2.87716 -0.00003 0.00002 -0.00075 -0.00073 2.87643 R5 2.06722 -0.00011 0.00013 -0.00059 -0.00046 2.06676 R6 2.84755 0.00001 0.00018 -0.00072 -0.00053 2.84702 R7 2.68626 0.00014 0.00008 0.00070 0.00077 2.68703 R8 2.81482 -0.00010 0.00013 -0.00107 -0.00093 2.81388 R9 2.49448 0.00027 0.00009 0.00029 0.00038 2.49485 R10 1.83619 -0.00028 0.00022 -0.00049 -0.00028 1.83592 R11 2.06183 -0.00009 0.00011 -0.00057 -0.00046 2.06137 R12 2.06313 -0.00003 0.00010 -0.00015 -0.00005 2.06308 R13 2.90451 -0.00004 0.00014 -0.00077 -0.00063 2.90388 R14 2.05947 -0.00010 0.00011 -0.00054 -0.00043 2.05904 R15 2.05948 -0.00007 0.00011 -0.00030 -0.00019 2.05929 R16 2.05897 -0.00006 0.00011 -0.00027 -0.00016 2.05881 R17 2.68573 -0.00001 -0.00005 0.00121 0.00116 2.68689 R18 1.82277 -0.00022 0.00021 -0.00055 -0.00033 1.82244 R19 2.82155 0.02711 0.00000 0.00000 0.00000 2.82155 A1 1.90016 0.00000 0.00001 -0.00006 -0.00005 1.90011 A2 1.89389 0.00000 0.00003 0.00012 0.00015 1.89403 A3 1.91615 0.00001 -0.00013 0.00043 0.00030 1.91645 A4 1.90493 0.00001 -0.00001 0.00012 0.00011 1.90504 A5 1.92136 -0.00001 0.00003 -0.00060 -0.00057 1.92079 A6 1.92689 0.00000 0.00008 0.00000 0.00008 1.92697 A7 1.92429 0.00003 0.00003 0.00025 0.00028 1.92457 A8 1.94989 -0.00005 0.00005 0.00032 0.00037 1.95026 A9 1.83431 -0.00011 -0.00036 -0.00065 -0.00102 1.83329 A10 1.89348 -0.00004 0.00015 -0.00001 0.00014 1.89362 A11 1.89434 -0.00006 0.00020 -0.00042 -0.00023 1.89412 A12 1.96659 0.00023 -0.00007 0.00049 0.00043 1.96702 A13 2.13828 -0.00013 0.00000 -0.00039 -0.00039 2.13789 A14 2.08567 0.00029 0.00001 -0.00016 -0.00015 2.08552 A15 2.05750 -0.00016 -0.00003 0.00064 0.00061 2.05811 A16 1.90186 -0.00006 -0.00001 -0.00109 -0.00110 1.90076 A17 1.90652 -0.00003 -0.00001 -0.00029 -0.00030 1.90622 A18 1.95046 0.00014 0.00004 0.00110 0.00114 1.95160 A19 1.87874 0.00002 0.00001 0.00070 0.00071 1.87945 A20 1.91249 -0.00003 -0.00002 0.00000 -0.00002 1.91248 A21 1.91233 -0.00004 0.00000 -0.00044 -0.00045 1.91188 A22 1.93384 0.00001 0.00005 0.00025 0.00030 1.93414 A23 1.92669 -0.00001 -0.00006 -0.00098 -0.00105 1.92565 A24 1.92764 -0.00001 0.00003 -0.00016 -0.00013 1.92750 A25 1.89469 0.00001 -0.00001 0.00068 0.00067 1.89536 A26 1.88919 0.00000 0.00001 0.00013 0.00014 1.88933 A27 1.89065 0.00000 -0.00001 0.00011 0.00010 1.89074 A28 1.89050 0.00011 -0.00050 0.00005 -0.00045 1.89006 A29 1.75881 -0.00013 -0.00102 0.00028 -0.00074 1.75807 A30 1.96179 0.00031 0.00006 -0.00080 -0.00074 1.96105 A31 1.74635 0.00017 -0.00006 -0.00002 -0.00008 1.74627 D1 -1.03033 -0.00002 0.00009 0.00237 0.00245 -1.02788 D2 1.07662 -0.00008 0.00033 0.00274 0.00306 1.07968 D3 -3.06851 0.00011 0.00004 0.00310 0.00314 -3.06537 D4 1.06125 -0.00002 0.00003 0.00219 0.00222 1.06346 D5 -3.11498 -0.00008 0.00027 0.00255 0.00283 -3.11216 D6 -0.97693 0.00010 -0.00001 0.00292 0.00291 -0.97403 D7 -3.11761 -0.00002 0.00009 0.00195 0.00204 -3.11558 D8 -1.01066 -0.00008 0.00033 0.00232 0.00265 -1.00801 D9 1.12739 0.00010 0.00004 0.00268 0.00272 1.13012 D10 -1.98650 0.00003 -0.00041 -0.00004 -0.00044 -1.98694 D11 1.21982 -0.00003 0.00012 -0.00185 -0.00173 1.21809 D12 0.13832 0.00001 -0.00024 0.00047 0.00023 0.13855 D13 -2.93855 -0.00005 0.00029 -0.00134 -0.00105 -2.93960 D14 2.23623 0.00004 0.00007 0.00024 0.00031 2.23654 D15 -0.84064 -0.00001 0.00059 -0.00156 -0.00097 -0.84161 D16 3.04299 -0.00005 0.00033 0.00127 0.00160 3.04459 D17 0.98444 0.00001 0.00039 0.00153 0.00192 0.98636 D18 -1.11297 -0.00005 0.00011 0.00152 0.00163 -1.11134 D19 2.57651 -0.00001 0.00026 0.01539 0.01565 2.59216 D20 0.52841 0.00001 0.00027 0.01533 0.01560 0.54401 D21 -1.59061 0.00000 0.00026 0.01536 0.01562 -1.57499 D22 -0.62882 0.00006 -0.00025 0.01714 0.01689 -0.61193 D23 -2.67692 0.00009 -0.00024 0.01708 0.01684 -2.66008 D24 1.48725 0.00007 -0.00026 0.01712 0.01686 1.50411 D25 1.23691 0.00019 -0.00028 0.00753 0.00725 1.24416 D26 -1.84294 0.00013 0.00022 0.00585 0.00606 -1.83687 D27 1.04581 0.00000 -0.00014 -0.00126 -0.00140 1.04441 D28 -3.13787 0.00002 -0.00016 -0.00089 -0.00105 -3.13892 D29 -1.04743 0.00001 -0.00020 -0.00148 -0.00168 -1.04911 D30 -3.12748 0.00000 -0.00014 -0.00191 -0.00205 -3.12954 D31 -1.02798 0.00001 -0.00016 -0.00154 -0.00170 -1.02968 D32 1.06247 0.00000 -0.00020 -0.00214 -0.00234 1.06012 D33 -1.06984 -0.00002 -0.00015 -0.00132 -0.00147 -1.07131 D34 1.02966 0.00000 -0.00017 -0.00094 -0.00112 1.02855 D35 3.12011 -0.00001 -0.00021 -0.00154 -0.00175 3.11835 D36 1.51559 0.00003 0.00007 0.00274 0.00280 1.51839 D37 -1.83075 -0.00015 -0.00317 -0.01700 -0.02018 -1.85093 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.036203 0.001800 NO RMS Displacement 0.010912 0.001200 NO Predicted change in Energy=-5.347668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885477 -1.606498 0.325709 2 1 0 1.469641 -2.600845 0.481894 3 1 0 2.790202 -1.693374 -0.273769 4 1 0 2.139115 -1.181283 1.295822 5 6 0 0.868080 -0.728451 -0.389032 6 1 0 0.595183 -1.171050 -1.351202 7 6 0 -0.385431 -0.549008 0.427232 8 1 0 0.177621 1.763863 -0.718998 9 6 0 -1.703535 -1.093604 -0.000865 10 1 0 -2.283667 -1.352845 0.885785 11 1 0 -1.545128 -2.009758 -0.573103 12 6 0 -2.488862 -0.084511 -0.853124 13 1 0 -1.932077 0.179570 -1.751719 14 1 0 -3.448771 -0.506065 -1.150411 15 1 0 -2.675662 0.827471 -0.287131 16 8 0 1.545156 0.498126 -0.631779 17 8 0 0.697300 1.328499 -1.414883 18 1 0 0.730460 1.757712 1.499134 19 8 0 -0.344464 0.174776 1.530608 20 8 0 -0.192284 1.632980 1.248064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 H 1.088783 1.771556 0.000000 4 H 1.089155 1.768002 1.774759 0.000000 5 C 1.522143 2.150871 2.153815 2.158546 0.000000 6 H 2.160209 2.483794 2.500359 3.064403 1.093680 7 C 2.507113 2.766643 3.447553 2.743638 1.506577 8 H 3.920142 4.707667 4.356179 4.071958 2.607151 9 C 3.640153 3.545966 4.541792 4.056481 2.626254 10 H 4.214236 3.975922 5.215810 4.445061 3.456665 11 H 3.569248 3.248266 4.357154 4.213419 2.738467 12 C 4.779219 4.876880 5.549109 5.219104 3.449507 13 H 4.698879 4.928633 5.290763 5.264411 3.243808 14 H 5.643057 5.589571 6.411162 6.137137 4.389118 15 H 5.206128 5.433994 6.019179 5.451872 3.871612 16 O 2.337101 3.293871 2.545777 2.624661 1.421917 17 O 3.613258 4.431029 3.848909 3.965572 2.304904 18 H 3.745517 4.536318 4.392690 3.265476 3.124919 19 O 3.097960 3.477765 4.070860 2.839398 2.443584 20 O 3.957531 4.612406 4.719729 3.654829 3.062812 6 7 8 9 10 6 H 0.000000 7 C 2.123998 0.000000 8 H 3.031130 2.642014 0.000000 9 C 2.667117 1.489043 3.495651 0.000000 10 H 3.650334 2.111807 4.283356 1.090829 0.000000 11 H 2.426891 2.116450 4.150827 1.091736 1.762194 12 C 3.307564 2.505891 3.247246 1.536670 2.162078 13 H 2.893377 2.769615 2.833253 2.176854 3.070560 14 H 4.103180 3.445992 4.299931 2.170832 2.494113 15 H 3.978034 2.765894 3.033902 2.171983 2.506626 16 O 2.050894 2.438269 1.865435 3.672281 4.515416 17 O 2.502444 2.844420 0.971526 3.691888 4.622645 18 H 4.089054 2.777614 2.285996 4.037862 4.374554 19 O 3.316476 1.320220 2.803302 2.408582 2.551456 20 O 3.903700 2.339261 2.005815 3.358267 3.663370 11 12 13 14 15 11 H 0.000000 12 C 2.162319 0.000000 13 H 2.516352 1.089596 0.000000 14 H 2.493640 1.089731 1.769754 0.000000 15 H 3.067533 1.089474 1.765704 1.766712 0.000000 16 O 3.980299 4.081882 3.667000 5.120224 4.247653 17 O 4.108654 3.530410 2.889138 4.541528 3.591618 18 H 4.864802 4.392145 4.488617 5.441576 3.956988 19 O 3.261807 3.216808 3.646122 4.157900 3.027321 20 O 4.291431 3.555142 3.760050 4.575249 3.028668 16 17 18 19 20 16 O 0.000000 17 O 1.421841 0.000000 18 H 2.605969 2.945644 0.000000 19 O 2.889834 3.330506 1.913672 0.000000 20 O 2.800072 2.824068 0.964392 1.493101 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 6 0 -1.972631 1.518333 0.217321 2 1 0 -1.601267 2.534653 0.340692 3 1 0 -2.869098 1.543542 -0.400061 4 1 0 -2.226078 1.121031 1.199245 5 6 0 -0.906865 0.656668 -0.444946 6 1 0 -0.635043 1.072446 -1.419306 7 6 0 0.337913 0.562204 0.398488 8 1 0 -0.107835 -1.815337 -0.663984 9 6 0 1.639907 1.144696 -0.029020 10 1 0 2.192538 1.462579 0.856111 11 1 0 1.454138 2.030313 -0.639807 12 6 0 2.481777 0.137056 -0.827311 13 1 0 1.952889 -0.185142 -1.723796 14 1 0 3.428657 0.586731 -1.125176 15 1 0 2.695852 -0.743444 -0.222458 16 8 0 -1.528001 -0.605883 -0.649889 17 8 0 -0.632331 -1.429764 -1.385164 18 1 0 -0.700805 -1.745836 1.542673 19 8 0 0.306859 -0.119009 1.528960 20 8 0 0.220404 -1.592252 1.302177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7865826 1.3160533 1.2203073 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 516.3477160686 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 = 516.3354158493 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.79D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003252 0.000272 -0.000032 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5076 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) = -497.848815933 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 0.000040749 -0.000194108 0.000030380 2 1 0.000019694 0.000022804 0.000006800 3 1 0.000022665 -0.000032319 0.000002187 4 1 0.000001904 0.000008550 0.000002610 5 6 0.000048996 0.000312094 0.000085374 6 1 -0.000014627 -0.000017325 -0.000061171 7 6 0.000107612 0.000048098 0.000077580 8 1 0.000079441 -0.000122745 -0.000089262 9 6 0.000070045 -0.000070548 0.000078059 10 1 -0.000007893 -0.000041284 -0.000006818 11 1 -0.000043055 -0.000070751 -0.000005776 12 6 -0.000119320 -0.000039474 -0.000051006 13 1 -0.000005718 0.000047504 -0.000015396 14 1 -0.000007292 0.000063559 -0.000044406 15 1 -0.000005236 0.000018752 -0.000035354 16 8 -0.000377467 0.000100274 -0.000215797 17 8 0.000175106 -0.000043252 0.000241705 18 1 -0.000066218 0.000001014 -0.000081552 19 8 -0.002779798 -0.026592226 0.005144291 20 8 0.002860412 0.026601383 -0.005062446 ------------------------------------------------------------------- Cartesian Forces: Max 0.026601383 RMS 0.004972155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027239942 RMS 0.002921187 Search for a local minimum. Step number 12 out of a maximum of 97 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 5 4 7 6 8 9 10 11 12 DE= -4.02D-06 DEPred=-5.35D-06 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.7559D-01 1.4097D-01 Trust test= 7.51D-01 RLast= 4.70D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00178 0.00252 0.00308 0.00668 0.01076 Eigenvalues --- 0.01319 0.02371 0.03144 0.04200 0.04919 Eigenvalues --- 0.05434 0.05503 0.05561 0.05618 0.05679 Eigenvalues --- 0.06144 0.06923 0.08181 0.09274 0.12695 Eigenvalues --- 0.15599 0.15989 0.16001 0.16003 0.16014 Eigenvalues --- 0.16152 0.16565 0.17255 0.19897 0.20938 Eigenvalues --- 0.21965 0.24372 0.25059 0.28195 0.29849 Eigenvalues --- 0.30896 0.33014 0.33881 0.33904 0.34052 Eigenvalues --- 0.34118 0.34210 0.34226 0.34259 0.34276 Eigenvalues --- 0.34475 0.35198 0.40967 0.44016 0.51032 Eigenvalues --- 0.52026 0.53129 0.673141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.42583266D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83566 0.24048 -0.07104 0.01965 -0.02474 Iteration 1 RMS(Cart)= 0.00297830 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05801 -0.00003 0.00007 -0.00015 -0.00007 2.05794 R2 2.05750 0.00002 0.00009 -0.00005 0.00003 2.05754 R3 2.05821 0.00001 0.00010 -0.00010 0.00000 2.05820 R4 2.87643 0.00019 0.00019 0.00018 0.00037 2.87680 R5 2.06676 0.00006 0.00012 0.00000 0.00013 2.06688 R6 2.84702 -0.00001 0.00028 -0.00034 -0.00006 2.84696 R7 2.68703 -0.00010 0.00005 -0.00005 0.00000 2.68703 R8 2.81388 0.00016 0.00028 0.00003 0.00031 2.81420 R9 2.49485 0.00001 -0.00004 0.00008 0.00004 2.49489 R10 1.83592 -0.00016 0.00012 -0.00038 -0.00026 1.83566 R11 2.06137 0.00001 0.00011 -0.00015 -0.00005 2.06132 R12 2.06308 0.00006 0.00007 0.00008 0.00015 2.06323 R13 2.90388 0.00021 0.00023 0.00033 0.00056 2.90444 R14 2.05904 0.00002 0.00011 -0.00010 0.00001 2.05905 R15 2.05929 -0.00001 0.00009 -0.00011 -0.00003 2.05927 R16 2.05881 0.00000 0.00008 -0.00009 0.00000 2.05880 R17 2.68689 -0.00033 -0.00014 -0.00057 -0.00072 2.68618 R18 1.82244 -0.00008 0.00015 -0.00024 -0.00009 1.82234 R19 2.82155 0.02724 0.00000 0.00000 0.00000 2.82155 A1 1.90011 -0.00003 -0.00003 -0.00010 -0.00012 1.89999 A2 1.89403 0.00000 -0.00007 0.00000 -0.00007 1.89397 A3 1.91645 0.00001 0.00001 0.00003 0.00005 1.91649 A4 1.90504 -0.00001 -0.00006 0.00004 -0.00002 1.90503 A5 1.92079 0.00004 0.00012 0.00009 0.00021 1.92100 A6 1.92697 -0.00002 0.00002 -0.00007 -0.00006 1.92691 A7 1.92457 -0.00003 -0.00006 -0.00019 -0.00025 1.92432 A8 1.95026 -0.00004 -0.00005 0.00006 0.00001 1.95027 A9 1.83329 0.00009 0.00017 0.00028 0.00045 1.83374 A10 1.89362 0.00001 -0.00001 -0.00009 -0.00010 1.89352 A11 1.89412 -0.00003 0.00001 -0.00017 -0.00017 1.89395 A12 1.96702 -0.00001 -0.00005 0.00010 0.00005 1.96707 A13 2.13789 -0.00007 0.00004 -0.00031 -0.00026 2.13763 A14 2.08552 -0.00003 -0.00013 -0.00028 -0.00041 2.08510 A15 2.05811 0.00010 0.00006 0.00059 0.00065 2.05876 A16 1.90076 0.00000 0.00012 -0.00017 -0.00005 1.90071 A17 1.90622 0.00002 0.00006 0.00007 0.00013 1.90635 A18 1.95160 0.00002 -0.00010 0.00041 0.00031 1.95191 A19 1.87945 -0.00003 -0.00011 -0.00019 -0.00029 1.87916 A20 1.91248 0.00001 0.00001 0.00018 0.00018 1.91266 A21 1.91188 -0.00003 0.00002 -0.00032 -0.00030 1.91158 A22 1.93414 0.00002 -0.00002 0.00014 0.00012 1.93425 A23 1.92565 0.00010 0.00016 0.00031 0.00047 1.92611 A24 1.92750 0.00003 0.00005 0.00004 0.00009 1.92759 A25 1.89536 -0.00006 -0.00011 -0.00002 -0.00013 1.89523 A26 1.88933 -0.00005 -0.00004 -0.00036 -0.00039 1.88894 A27 1.89074 -0.00005 -0.00005 -0.00012 -0.00018 1.89057 A28 1.89006 0.00014 0.00040 0.00019 0.00058 1.89064 A29 1.75807 -0.00007 0.00048 -0.00058 -0.00010 1.75797 A30 1.96105 0.00000 0.00020 -0.00037 -0.00017 1.96089 A31 1.74627 0.00005 0.00008 0.00022 0.00030 1.74656 D1 -1.02788 0.00000 -0.00024 -0.00075 -0.00099 -1.02887 D2 1.07968 -0.00003 -0.00033 -0.00095 -0.00128 1.07841 D3 -3.06537 0.00000 -0.00031 -0.00061 -0.00092 -3.06629 D4 1.06346 0.00001 -0.00019 -0.00079 -0.00098 1.06249 D5 -3.11216 -0.00002 -0.00028 -0.00099 -0.00127 -3.11342 D6 -0.97403 0.00000 -0.00026 -0.00065 -0.00091 -0.97494 D7 -3.11558 0.00001 -0.00018 -0.00072 -0.00090 -3.11647 D8 -1.00801 -0.00002 -0.00026 -0.00092 -0.00119 -1.00920 D9 1.13012 0.00000 -0.00025 -0.00058 -0.00083 1.12929 D10 -1.98694 0.00007 -0.00112 0.00155 0.00043 -1.98651 D11 1.21809 0.00006 -0.00064 0.00149 0.00085 1.21894 D12 0.13855 0.00001 -0.00124 0.00129 0.00006 0.13861 D13 -2.93960 0.00001 -0.00075 0.00123 0.00047 -2.93912 D14 2.23654 -0.00002 -0.00126 0.00108 -0.00018 2.23636 D15 -0.84161 -0.00002 -0.00078 0.00102 0.00023 -0.84137 D16 3.04459 -0.00002 -0.00012 -0.00170 -0.00183 3.04276 D17 0.98636 -0.00002 -0.00015 -0.00154 -0.00169 0.98466 D18 -1.11134 -0.00001 -0.00011 -0.00138 -0.00149 -1.11283 D19 2.59216 -0.00001 -0.00091 0.00539 0.00448 2.59664 D20 0.54401 0.00001 -0.00089 0.00567 0.00478 0.54879 D21 -1.57499 0.00002 -0.00089 0.00576 0.00487 -1.57012 D22 -0.61193 0.00000 -0.00139 0.00543 0.00403 -0.60789 D23 -2.66008 0.00002 -0.00137 0.00571 0.00434 -2.65575 D24 1.50411 0.00003 -0.00137 0.00580 0.00442 1.50853 D25 1.24416 0.00002 -0.00087 0.00096 0.00010 1.24426 D26 -1.83687 0.00001 -0.00041 0.00093 0.00053 -1.83635 D27 1.04441 -0.00002 0.00015 -0.00225 -0.00210 1.04231 D28 -3.13892 -0.00001 0.00010 -0.00198 -0.00188 -3.14080 D29 -1.04911 0.00001 0.00017 -0.00191 -0.00174 -1.05086 D30 -3.12954 0.00000 0.00024 -0.00207 -0.00184 -3.13137 D31 -1.02968 0.00001 0.00019 -0.00181 -0.00162 -1.03130 D32 1.06012 0.00003 0.00026 -0.00174 -0.00148 1.05865 D33 -1.07131 -0.00004 0.00012 -0.00239 -0.00226 -1.07357 D34 1.02855 -0.00002 0.00008 -0.00212 -0.00204 1.02650 D35 3.11835 -0.00001 0.00015 -0.00205 -0.00190 3.11645 D36 1.51839 -0.00007 -0.00026 -0.00285 -0.00311 1.51529 D37 -1.85093 0.00010 0.00562 0.00034 0.00596 -1.84496 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009001 0.001800 NO RMS Displacement 0.002978 0.001200 NO Predicted change in Energy=-1.265706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885177 -1.606614 0.324328 2 1 0 1.468866 -2.600741 0.480380 3 1 0 2.789048 -1.693849 -0.276419 4 1 0 2.140491 -1.182349 1.294416 5 6 0 0.867257 -0.727116 -0.388296 6 1 0 0.593482 -1.168483 -1.350857 7 6 0 -0.385576 -0.548787 0.429192 8 1 0 0.175005 1.763240 -0.717607 9 6 0 -1.703976 -1.093123 0.001099 10 1 0 -2.285273 -1.349357 0.887830 11 1 0 -1.546127 -2.011209 -0.568340 12 6 0 -2.487559 -0.085750 -0.855321 13 1 0 -1.928708 0.176683 -1.753124 14 1 0 -3.446842 -0.507594 -1.154164 15 1 0 -2.675667 0.827528 -0.291860 16 8 0 1.543991 0.499801 -0.630273 17 8 0 0.696984 1.330530 -1.413233 18 1 0 0.732836 1.756290 1.495972 19 8 0 -0.343336 0.174096 1.533136 20 8 0 -0.191721 1.632510 1.251372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089016 0.000000 3 H 1.088801 1.771462 0.000000 4 H 1.089155 1.767929 1.774763 0.000000 5 C 1.522337 2.151047 2.154151 2.158676 0.000000 6 H 2.160250 2.484168 2.500187 3.064458 1.093747 7 C 2.507253 2.766241 3.447795 2.744272 1.506545 8 H 3.919979 4.706759 4.356528 4.072821 2.605673 9 C 3.640078 3.545356 4.541492 4.057161 2.626182 10 H 4.216203 3.978132 5.217555 4.447538 3.457474 11 H 3.568529 3.246158 4.356566 4.212840 2.739659 12 C 4.777596 4.874688 5.546502 5.219459 3.447355 13 H 4.694856 4.924036 5.285524 5.262400 3.239912 14 H 5.641295 5.587234 6.408116 6.137518 4.387048 15 H 5.206346 5.433833 6.018363 5.454471 3.870211 16 O 2.337660 3.294321 2.547053 2.624856 1.421917 17 O 3.613549 4.431305 3.849148 3.966061 2.305080 18 H 3.742962 4.533970 4.390084 3.264615 3.120231 19 O 3.098131 3.477368 4.071307 2.840128 2.443280 20 O 3.957884 4.612201 4.720572 3.655749 3.062317 6 7 8 9 10 6 H 0.000000 7 C 2.123947 0.000000 8 H 3.028388 2.640998 0.000000 9 C 2.666792 1.489209 3.493697 0.000000 10 H 3.651255 2.111897 4.280030 1.090804 0.000000 11 H 2.429083 2.116748 4.151029 1.091814 1.762048 12 C 3.303132 2.506533 3.244530 1.536965 2.162452 13 H 2.886647 2.769488 2.831089 2.177203 3.070924 14 H 4.098741 3.446746 4.297096 2.171419 2.495506 15 H 3.974025 2.767431 3.030371 2.172306 2.506573 16 O 2.050825 2.438284 1.864948 3.672238 4.515228 17 O 2.501933 2.845751 0.971389 3.693107 4.622829 18 H 4.083890 2.775292 2.282796 4.036317 4.373084 19 O 3.316258 1.320241 2.803551 2.409216 2.551166 20 O 3.903038 2.339149 2.007102 3.358448 3.661510 11 12 13 14 15 11 H 0.000000 12 C 2.162417 0.000000 13 H 2.517330 1.089603 0.000000 14 H 2.493344 1.089717 1.769666 0.000000 15 H 3.067691 1.089472 1.765458 1.766587 0.000000 16 O 3.982189 4.080063 3.663992 5.118370 4.245874 17 O 4.112494 3.529650 2.888105 4.540607 3.589605 18 H 4.863034 4.392338 4.487271 5.442251 3.959398 19 O 3.261665 3.220239 3.648686 4.161493 3.032713 20 O 4.292139 3.558292 3.763450 4.578478 3.033076 16 17 18 19 20 16 O 0.000000 17 O 1.421463 0.000000 18 H 2.599549 2.940414 0.000000 19 O 2.889364 3.331771 1.913861 0.000000 20 O 2.799342 2.825086 0.964343 1.493101 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 6 0 -1.970752 1.520677 0.215069 2 1 0 -1.597848 2.536288 0.339290 3 1 0 -2.865992 1.547685 -0.404047 4 1 0 -2.226884 1.123795 1.196466 5 6 0 -0.905038 0.656988 -0.445087 6 1 0 -0.631294 1.071990 -1.419315 7 6 0 0.338432 0.561646 0.400117 8 1 0 -0.106917 -1.813680 -0.664946 9 6 0 1.641607 1.142775 -0.026227 10 1 0 2.195390 1.456429 0.859661 11 1 0 1.457573 2.031113 -0.633717 12 6 0 2.481064 0.136292 -0.829075 13 1 0 1.950161 -0.183055 -1.725398 14 1 0 3.427992 0.585350 -1.127664 15 1 0 2.695244 -0.746235 -0.227226 16 8 0 -1.527114 -0.605018 -0.650530 17 8 0 -0.632793 -1.429718 -1.385796 18 1 0 -0.705942 -1.744765 1.536776 19 8 0 0.304694 -0.119514 1.530568 20 8 0 0.217293 -1.592646 1.303426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7851118 1.3160318 1.2207851 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 516.3339302439 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 = 516.3216260944 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.80D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000296 0.000477 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848817316 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 0.000026444 -0.000077154 0.000002007 2 1 -0.000010097 0.000010764 0.000003588 3 1 0.000004573 -0.000008140 -0.000001099 4 1 0.000002557 0.000008891 0.000007901 5 6 0.000025603 0.000150833 -0.000028370 6 1 -0.000001054 -0.000004889 -0.000032091 7 6 0.000053360 0.000049901 0.000041296 8 1 -0.000007539 0.000015972 -0.000043579 9 6 0.000027749 -0.000014714 0.000033262 10 1 -0.000009563 -0.000020253 -0.000005326 11 1 -0.000009694 -0.000028064 -0.000000820 12 6 -0.000030770 -0.000035247 0.000017836 13 1 0.000006349 0.000016088 -0.000020909 14 1 0.000001509 0.000018625 -0.000020115 15 1 0.000003278 0.000014431 -0.000007425 16 8 -0.000098404 -0.000041363 -0.000077271 17 8 0.000055773 -0.000055106 0.000127365 18 1 -0.000012152 0.000004628 0.000000839 19 8 -0.002796231 -0.026543106 0.005127092 20 8 0.002768310 0.026537906 -0.005124180 ------------------------------------------------------------------- Cartesian Forces: Max 0.026543106 RMS 0.004961372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027174049 RMS 0.002913480 Search for a local minimum. Step number 13 out of a maximum of 97 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 5 4 7 6 8 9 10 11 12 13 DE= -1.38D-06 DEPred=-1.27D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 2.3708D-01 4.4671D-02 Trust test= 1.09D+00 RLast= 1.49D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00257 0.00295 0.00625 0.01086 Eigenvalues --- 0.01435 0.02464 0.03247 0.04187 0.04899 Eigenvalues --- 0.05413 0.05483 0.05530 0.05613 0.05677 Eigenvalues --- 0.06061 0.07210 0.08171 0.09277 0.12705 Eigenvalues --- 0.15536 0.15967 0.15988 0.16001 0.16003 Eigenvalues --- 0.16127 0.16499 0.17797 0.20121 0.20694 Eigenvalues --- 0.21885 0.24303 0.25510 0.28323 0.29600 Eigenvalues --- 0.30065 0.32925 0.33847 0.33905 0.33988 Eigenvalues --- 0.34104 0.34175 0.34230 0.34259 0.34267 Eigenvalues --- 0.34403 0.35034 0.41590 0.44256 0.51448 Eigenvalues --- 0.52122 0.52883 0.673901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.34986236D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20842 -0.15787 -0.10150 0.03911 0.01185 Iteration 1 RMS(Cart)= 0.00284288 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 -0.00001 -0.00003 -0.00001 -0.00003 2.05791 R2 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05820 0.00001 -0.00001 0.00003 0.00002 2.05822 R4 2.87680 0.00006 0.00009 0.00013 0.00022 2.87702 R5 2.06688 0.00003 0.00002 0.00009 0.00011 2.06699 R6 2.84696 0.00002 0.00003 -0.00006 -0.00002 2.84693 R7 2.68703 -0.00010 0.00002 -0.00029 -0.00028 2.68676 R8 2.81420 0.00003 0.00009 -0.00003 0.00006 2.81425 R9 2.49489 0.00000 0.00001 0.00000 0.00001 2.49490 R10 1.83566 -0.00002 -0.00010 0.00000 -0.00010 1.83556 R11 2.06132 0.00001 -0.00002 0.00000 -0.00002 2.06130 R12 2.06323 0.00002 0.00003 0.00007 0.00010 2.06333 R13 2.90444 0.00004 0.00014 0.00004 0.00018 2.90462 R14 2.05905 0.00002 -0.00001 0.00006 0.00006 2.05911 R15 2.05927 0.00000 -0.00001 -0.00001 -0.00003 2.05924 R16 2.05880 0.00001 -0.00001 0.00002 0.00001 2.05882 R17 2.68618 -0.00010 -0.00025 -0.00009 -0.00034 2.68584 R18 1.82234 -0.00001 -0.00004 -0.00001 -0.00005 1.82229 R19 2.82155 0.02717 0.00000 0.00000 0.00000 2.82155 A1 1.89999 0.00000 -0.00003 0.00006 0.00003 1.90002 A2 1.89397 0.00001 -0.00003 0.00003 0.00000 1.89397 A3 1.91649 -0.00002 0.00002 -0.00014 -0.00012 1.91638 A4 1.90503 0.00000 -0.00001 0.00005 0.00004 1.90507 A5 1.92100 0.00001 0.00007 0.00005 0.00012 1.92112 A6 1.92691 -0.00001 -0.00001 -0.00006 -0.00007 1.92684 A7 1.92432 -0.00001 -0.00009 -0.00014 -0.00023 1.92408 A8 1.95027 -0.00003 0.00001 -0.00013 -0.00013 1.95014 A9 1.83374 0.00003 0.00011 0.00023 0.00034 1.83408 A10 1.89352 0.00000 -0.00007 -0.00001 -0.00008 1.89344 A11 1.89395 -0.00001 -0.00007 -0.00002 -0.00009 1.89386 A12 1.96707 0.00002 0.00012 0.00008 0.00020 1.96727 A13 2.13763 -0.00008 -0.00007 -0.00036 -0.00044 2.13719 A14 2.08510 0.00009 -0.00005 0.00032 0.00028 2.08538 A15 2.05876 -0.00001 0.00013 0.00007 0.00020 2.05896 A16 1.90071 0.00001 -0.00001 0.00013 0.00012 1.90083 A17 1.90635 0.00001 0.00004 -0.00002 0.00002 1.90637 A18 1.95191 -0.00002 0.00008 -0.00006 0.00002 1.95193 A19 1.87916 -0.00001 -0.00008 -0.00012 -0.00020 1.87896 A20 1.91266 0.00001 0.00004 0.00016 0.00019 1.91285 A21 1.91158 0.00000 -0.00007 -0.00010 -0.00017 1.91141 A22 1.93425 0.00000 0.00002 0.00000 0.00003 1.93428 A23 1.92611 0.00003 0.00014 0.00015 0.00028 1.92639 A24 1.92759 0.00001 0.00002 0.00004 0.00006 1.92765 A25 1.89523 -0.00002 -0.00004 -0.00007 -0.00011 1.89513 A26 1.88894 -0.00001 -0.00009 -0.00017 -0.00027 1.88867 A27 1.89057 -0.00001 -0.00005 0.00005 -0.00001 1.89056 A28 1.89064 0.00002 0.00025 -0.00024 0.00001 1.89065 A29 1.75797 0.00008 0.00004 0.00050 0.00054 1.75850 A30 1.96089 0.00001 0.00004 -0.00011 -0.00007 1.96082 A31 1.74656 0.00001 0.00016 -0.00021 -0.00005 1.74651 D1 -1.02887 0.00000 -0.00023 -0.00137 -0.00160 -1.03047 D2 1.07841 -0.00002 -0.00038 -0.00157 -0.00195 1.07646 D3 -3.06629 0.00000 -0.00016 -0.00140 -0.00156 -3.06785 D4 1.06249 0.00000 -0.00022 -0.00134 -0.00157 1.06092 D5 -3.11342 -0.00002 -0.00037 -0.00154 -0.00191 -3.11534 D6 -0.97494 0.00000 -0.00015 -0.00137 -0.00153 -0.97646 D7 -3.11647 0.00001 -0.00020 -0.00128 -0.00148 -3.11795 D8 -1.00920 -0.00001 -0.00035 -0.00148 -0.00183 -1.01103 D9 1.12929 0.00001 -0.00013 -0.00131 -0.00144 1.12785 D10 -1.98651 0.00004 0.00034 0.00247 0.00281 -1.98370 D11 1.21894 0.00003 0.00023 0.00181 0.00205 1.22099 D12 0.13861 0.00001 0.00018 0.00220 0.00238 0.14099 D13 -2.93912 0.00001 0.00008 0.00154 0.00162 -2.93751 D14 2.23636 0.00001 0.00012 0.00221 0.00233 2.23868 D15 -0.84137 0.00001 0.00001 0.00156 0.00157 -0.83981 D16 3.04276 0.00001 -0.00023 -0.00084 -0.00107 3.04169 D17 0.98466 0.00001 -0.00015 -0.00078 -0.00093 0.98373 D18 -1.11283 0.00000 -0.00008 -0.00080 -0.00089 -1.11372 D19 2.59664 0.00000 0.00107 0.00139 0.00247 2.59911 D20 0.54879 0.00000 0.00115 0.00147 0.00262 0.55141 D21 -1.57012 0.00001 0.00116 0.00164 0.00280 -1.56731 D22 -0.60789 0.00001 0.00117 0.00205 0.00322 -0.60467 D23 -2.65575 0.00001 0.00125 0.00212 0.00338 -2.65237 D24 1.50853 0.00001 0.00126 0.00230 0.00356 1.51209 D25 1.24426 0.00001 0.00059 -0.00018 0.00041 1.24467 D26 -1.83635 0.00000 0.00050 -0.00079 -0.00030 -1.83664 D27 1.04231 -0.00001 -0.00041 -0.00078 -0.00119 1.04112 D28 -3.14080 -0.00001 -0.00035 -0.00077 -0.00112 3.14127 D29 -1.05086 0.00000 -0.00031 -0.00059 -0.00091 -1.05176 D30 -3.13137 0.00000 -0.00035 -0.00054 -0.00089 -3.13226 D31 -1.03130 0.00000 -0.00029 -0.00053 -0.00082 -1.03212 D32 1.05865 0.00001 -0.00026 -0.00035 -0.00061 1.05804 D33 -1.07357 -0.00001 -0.00046 -0.00065 -0.00112 -1.07469 D34 1.02650 -0.00001 -0.00040 -0.00064 -0.00105 1.02546 D35 3.11645 0.00000 -0.00037 -0.00046 -0.00083 3.11561 D36 1.51529 0.00001 -0.00067 -0.00002 -0.00069 1.51460 D37 -1.84496 -0.00001 -0.00015 -0.00111 -0.00126 -1.84623 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008415 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-3.364623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884085 -1.607673 0.322442 2 1 0 1.465890 -2.600968 0.478627 3 1 0 2.786914 -1.696520 -0.279638 4 1 0 2.141626 -1.184373 1.292375 5 6 0 0.866781 -0.725713 -0.388263 6 1 0 0.591985 -1.165480 -1.351333 7 6 0 -0.385426 -0.547521 0.430192 8 1 0 0.176003 1.765042 -0.715804 9 6 0 -1.703695 -1.092936 0.002967 10 1 0 -2.285469 -1.346853 0.890037 11 1 0 -1.545672 -2.012653 -0.563887 12 6 0 -2.486747 -0.087925 -0.856879 13 1 0 -1.926865 0.172743 -1.754590 14 1 0 -3.445492 -0.510695 -1.156085 15 1 0 -2.675873 0.826701 -0.295937 16 8 0 1.544495 0.500732 -0.629024 17 8 0 0.698419 1.332751 -1.411292 18 1 0 0.732226 1.758149 1.497559 19 8 0 -0.342730 0.175187 1.534239 20 8 0 -0.192100 1.633713 1.252524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088998 0.000000 3 H 1.088804 1.771468 0.000000 4 H 1.089165 1.767921 1.774800 0.000000 5 C 1.522453 2.151049 2.154340 2.158737 0.000000 6 H 2.160226 2.484570 2.499649 3.064463 1.093806 7 C 2.507232 2.765205 3.447869 2.744983 1.506533 8 H 3.920549 4.706646 4.357696 4.073758 2.605440 9 C 3.638570 3.542130 4.539797 4.056776 2.625883 10 H 4.216085 3.976777 5.217229 4.448308 3.457823 11 H 3.565505 3.240749 4.353394 4.210454 2.739888 12 C 4.775417 4.870554 5.543671 5.219514 3.445653 13 H 4.691192 4.918487 5.281036 5.261024 3.237055 14 H 5.638599 5.582401 6.404469 6.137156 4.385371 15 H 5.205938 5.431672 6.017388 5.456689 3.868967 16 O 2.337943 3.294482 2.548253 2.624484 1.421770 17 O 3.613548 4.431135 3.849537 3.965927 2.304823 18 H 3.746523 4.536341 4.394873 3.269089 3.121538 19 O 3.099314 3.477422 4.072850 2.842346 2.443471 20 O 3.960073 4.613065 4.723611 3.659163 3.062728 6 7 8 9 10 6 H 0.000000 7 C 2.123920 0.000000 8 H 3.027358 2.641298 0.000000 9 C 2.666372 1.489239 3.495416 0.000000 10 H 3.651900 2.112002 4.280357 1.090792 0.000000 11 H 2.430504 2.116831 4.154301 1.091867 1.761954 12 C 3.299121 2.506657 3.247095 1.537059 2.162667 13 H 2.880636 2.769131 2.834880 2.177327 3.071127 14 H 4.094885 3.446974 4.299773 2.171696 2.496283 15 H 3.970081 2.768013 3.031496 2.172436 2.506648 16 O 2.050675 2.438313 1.865150 3.672864 4.515500 17 O 2.501216 2.846262 0.971338 3.695164 4.623849 18 H 4.084539 2.775704 2.282193 4.036855 4.372253 19 O 3.316264 1.320246 2.803465 2.409389 2.550654 20 O 3.902607 2.339100 2.006754 3.358709 3.660241 11 12 13 14 15 11 H 0.000000 12 C 2.162416 0.000000 13 H 2.517744 1.089634 0.000000 14 H 2.493169 1.089702 1.769611 0.000000 15 H 3.067748 1.089479 1.765317 1.766577 0.000000 16 O 3.983777 4.080362 3.663989 5.118667 4.246023 17 O 4.116523 3.531427 2.890603 4.542622 3.589701 18 H 4.863879 4.394673 4.490072 5.444520 3.962242 19 O 3.261264 3.222341 3.650464 4.163581 3.036045 20 O 4.292725 3.560761 3.766507 4.580877 3.036137 16 17 18 19 20 16 O 0.000000 17 O 1.421283 0.000000 18 H 2.600622 2.939986 0.000000 19 O 2.889171 3.331681 1.913803 0.000000 20 O 2.799934 2.824804 0.964316 1.493101 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 6 0 -1.967405 1.524143 0.217948 2 1 0 -1.591201 2.538123 0.345359 3 1 0 -2.861800 1.555842 -0.402171 4 1 0 -2.226017 1.125467 1.197977 5 6 0 -0.903598 0.658655 -0.443193 6 1 0 -0.628516 1.074702 -1.416664 7 6 0 0.339358 0.559219 0.402273 8 1 0 -0.110318 -1.812778 -0.669117 9 6 0 1.642982 1.141024 -0.021874 10 1 0 2.198018 1.448943 0.865227 11 1 0 1.459654 2.033177 -0.624059 12 6 0 2.480291 0.138112 -0.831584 13 1 0 1.947585 -0.176057 -1.728704 14 1 0 3.427155 0.587716 -1.129501 15 1 0 2.694604 -0.747934 -0.234963 16 8 0 -1.528435 -0.601414 -0.651126 17 8 0 -0.636330 -1.426343 -1.388476 18 1 0 -0.706951 -1.749820 1.532807 19 8 0 0.304603 -0.125199 1.530730 20 8 0 0.216164 -1.597581 1.299171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7837997 1.3162469 1.2205588 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 516.3037488382 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 = 516.2914463584 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.81D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001414 -0.000202 0.000633 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848817550 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 0.000002965 -0.000016748 -0.000007475 2 1 -0.000010513 -0.000003079 0.000002531 3 1 0.000001134 0.000002453 0.000000415 4 1 0.000000999 0.000005119 0.000004944 5 6 0.000034828 0.000064360 -0.000059878 6 1 -0.000004562 -0.000000240 -0.000003710 7 6 0.000011957 0.000046891 0.000085274 8 1 -0.000020500 0.000017471 0.000038029 9 6 -0.000006149 -0.000014769 -0.000004887 10 1 -0.000002262 -0.000002675 -0.000003954 11 1 0.000002969 -0.000005720 -0.000000608 12 6 0.000015620 -0.000011897 0.000024471 13 1 0.000004920 0.000001285 -0.000010991 14 1 -0.000002216 -0.000002609 -0.000006281 15 1 0.000002496 0.000005173 0.000003442 16 8 -0.000033959 -0.000040681 0.000013591 17 8 0.000021009 -0.000020562 -0.000025870 18 1 0.000016270 0.000004596 0.000011022 19 8 -0.002778360 -0.026595906 0.005079306 20 8 0.002743355 0.026567538 -0.005139372 ------------------------------------------------------------------- Cartesian Forces: Max 0.026595906 RMS 0.004967665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027205655 RMS 0.002916787 Search for a local minimum. Step number 14 out of a maximum of 97 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 5 4 7 6 8 9 10 11 12 13 14 DE= -2.34D-07 DEPred=-3.36D-07 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.11D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00144 0.00247 0.00281 0.00503 0.01090 Eigenvalues --- 0.01390 0.02445 0.03184 0.04179 0.04877 Eigenvalues --- 0.05438 0.05504 0.05514 0.05614 0.05673 Eigenvalues --- 0.06354 0.07164 0.08277 0.09277 0.12721 Eigenvalues --- 0.15544 0.15959 0.15990 0.16001 0.16021 Eigenvalues --- 0.16183 0.16506 0.18207 0.19745 0.20622 Eigenvalues --- 0.22199 0.24059 0.25392 0.28363 0.29838 Eigenvalues --- 0.30877 0.33050 0.33852 0.33908 0.34063 Eigenvalues --- 0.34124 0.34171 0.34230 0.34271 0.34357 Eigenvalues --- 0.34772 0.34922 0.41556 0.43914 0.51984 Eigenvalues --- 0.52810 0.55144 0.691251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.34514483D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52738 -0.53522 0.01494 0.00130 -0.00840 Iteration 1 RMS(Cart)= 0.00275412 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00001 -0.00002 0.00003 0.00001 2.05792 R2 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R3 2.05822 0.00001 0.00001 0.00001 0.00002 2.05824 R4 2.87702 0.00001 0.00010 0.00002 0.00012 2.87714 R5 2.06699 0.00000 0.00005 -0.00001 0.00005 2.06704 R6 2.84693 0.00001 -0.00002 0.00004 0.00002 2.84695 R7 2.68676 -0.00006 -0.00014 -0.00014 -0.00027 2.68648 R8 2.81425 0.00000 0.00001 -0.00003 -0.00001 2.81424 R9 2.49490 -0.00006 0.00001 -0.00010 -0.00009 2.49481 R10 1.83556 0.00004 -0.00005 0.00011 0.00006 1.83562 R11 2.06130 0.00000 -0.00002 -0.00002 -0.00004 2.06126 R12 2.06333 0.00000 0.00005 0.00002 0.00007 2.06340 R13 2.90462 -0.00002 0.00008 -0.00009 -0.00001 2.90461 R14 2.05911 0.00001 0.00003 0.00002 0.00005 2.05916 R15 2.05924 0.00000 -0.00002 0.00001 0.00000 2.05923 R16 2.05882 0.00001 0.00001 0.00001 0.00001 2.05883 R17 2.68584 -0.00001 -0.00015 0.00004 -0.00011 2.68573 R18 1.82229 0.00002 -0.00003 0.00003 0.00000 1.82229 R19 2.82155 0.02721 0.00000 0.00000 0.00000 2.82155 A1 1.90002 0.00001 0.00002 0.00006 0.00008 1.90009 A2 1.89397 0.00000 0.00000 -0.00001 -0.00001 1.89396 A3 1.91638 -0.00001 -0.00006 -0.00002 -0.00008 1.91630 A4 1.90507 0.00000 0.00002 0.00000 0.00002 1.90510 A5 1.92112 0.00000 0.00005 0.00003 0.00008 1.92120 A6 1.92684 0.00000 -0.00004 -0.00006 -0.00010 1.92675 A7 1.92408 0.00000 -0.00011 -0.00002 -0.00013 1.92395 A8 1.95014 -0.00001 -0.00006 -0.00015 -0.00022 1.94992 A9 1.83408 0.00002 0.00017 0.00013 0.00030 1.83438 A10 1.89344 0.00000 -0.00004 -0.00006 -0.00010 1.89334 A11 1.89386 0.00000 -0.00005 0.00006 0.00001 1.89387 A12 1.96727 -0.00001 0.00010 0.00005 0.00014 1.96741 A13 2.13719 -0.00005 -0.00023 -0.00026 -0.00049 2.13670 A14 2.08538 0.00003 0.00014 0.00017 0.00031 2.08569 A15 2.05896 0.00001 0.00011 0.00010 0.00021 2.05917 A16 1.90083 0.00001 0.00005 0.00006 0.00010 1.90094 A17 1.90637 0.00001 0.00001 -0.00003 -0.00002 1.90636 A18 1.95193 -0.00003 0.00002 -0.00012 -0.00009 1.95184 A19 1.87896 0.00000 -0.00009 0.00003 -0.00006 1.87890 A20 1.91285 0.00001 0.00010 0.00008 0.00018 1.91303 A21 1.91141 0.00001 -0.00009 -0.00002 -0.00011 1.91131 A22 1.93428 0.00000 0.00002 -0.00001 0.00000 1.93428 A23 1.92639 0.00000 0.00013 -0.00001 0.00012 1.92651 A24 1.92765 0.00000 0.00003 0.00000 0.00003 1.92768 A25 1.89513 0.00000 -0.00005 -0.00002 -0.00006 1.89506 A26 1.88867 0.00000 -0.00014 -0.00001 -0.00014 1.88853 A27 1.89056 0.00000 0.00000 0.00005 0.00005 1.89061 A28 1.89065 -0.00001 -0.00001 0.00001 0.00001 1.89065 A29 1.75850 -0.00001 0.00029 -0.00035 -0.00006 1.75845 A30 1.96082 0.00000 -0.00005 0.00014 0.00009 1.96091 A31 1.74651 0.00000 -0.00004 0.00004 0.00000 1.74651 D1 -1.03047 0.00000 -0.00080 -0.00026 -0.00106 -1.03152 D2 1.07646 0.00000 -0.00097 -0.00045 -0.00141 1.07505 D3 -3.06785 -0.00001 -0.00078 -0.00039 -0.00117 -3.06902 D4 1.06092 0.00001 -0.00078 -0.00017 -0.00096 1.05996 D5 -3.11534 0.00000 -0.00095 -0.00037 -0.00132 -3.11665 D6 -0.97646 -0.00001 -0.00076 -0.00031 -0.00107 -0.97754 D7 -3.11795 0.00001 -0.00074 -0.00019 -0.00094 -3.11889 D8 -1.01103 0.00000 -0.00091 -0.00038 -0.00130 -1.01232 D9 1.12785 -0.00001 -0.00072 -0.00033 -0.00105 1.12680 D10 -1.98370 0.00001 0.00143 0.00106 0.00249 -1.98121 D11 1.22099 0.00002 0.00102 0.00093 0.00196 1.22295 D12 0.14099 0.00000 0.00122 0.00090 0.00212 0.14311 D13 -2.93751 0.00001 0.00082 0.00078 0.00159 -2.93591 D14 2.23868 0.00001 0.00119 0.00097 0.00216 2.24085 D15 -0.83981 0.00001 0.00079 0.00084 0.00163 -0.83818 D16 3.04169 0.00001 -0.00055 -0.00008 -0.00063 3.04106 D17 0.98373 0.00000 -0.00048 -0.00016 -0.00064 0.98309 D18 -1.11372 0.00001 -0.00046 -0.00016 -0.00062 -1.11434 D19 2.59911 0.00001 0.00148 0.00114 0.00262 2.60173 D20 0.55141 0.00000 0.00155 0.00109 0.00264 0.55405 D21 -1.56731 0.00001 0.00165 0.00120 0.00285 -1.56446 D22 -0.60467 0.00000 0.00187 0.00127 0.00314 -0.60153 D23 -2.65237 0.00000 0.00195 0.00122 0.00317 -2.64920 D24 1.51209 0.00000 0.00205 0.00133 0.00338 1.51547 D25 1.24467 -0.00002 0.00025 -0.00076 -0.00051 1.24416 D26 -1.83664 -0.00002 -0.00012 -0.00087 -0.00099 -1.83763 D27 1.04112 0.00000 -0.00063 -0.00001 -0.00064 1.04048 D28 3.14127 0.00000 -0.00059 -0.00005 -0.00064 3.14063 D29 -1.05176 0.00000 -0.00049 0.00000 -0.00049 -1.05225 D30 -3.13226 0.00000 -0.00048 0.00004 -0.00045 -3.13271 D31 -1.03212 0.00000 -0.00045 0.00000 -0.00045 -1.03257 D32 1.05804 0.00000 -0.00034 0.00005 -0.00029 1.05774 D33 -1.07469 0.00000 -0.00059 0.00011 -0.00048 -1.07517 D34 1.02546 0.00000 -0.00055 0.00007 -0.00048 1.02498 D35 3.11561 0.00000 -0.00045 0.00012 -0.00033 3.11529 D36 1.51460 0.00000 -0.00030 -0.00026 -0.00056 1.51404 D37 -1.84623 -0.00001 -0.00072 -0.00061 -0.00133 -1.84756 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008307 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-1.507984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882897 -1.608466 0.320652 2 1 0 1.463161 -2.601126 0.476776 3 1 0 2.784907 -1.698465 -0.282474 4 1 0 2.142183 -1.186103 1.290540 5 6 0 0.866153 -0.724385 -0.388354 6 1 0 0.590330 -1.162744 -1.351800 7 6 0 -0.385420 -0.546333 0.431115 8 1 0 0.176848 1.766644 -0.713413 9 6 0 -1.703509 -1.092804 0.004714 10 1 0 -2.285822 -1.344300 0.892094 11 1 0 -1.545246 -2.014110 -0.559557 12 6 0 -2.485799 -0.090111 -0.858511 13 1 0 -1.925008 0.168347 -1.756324 14 1 0 -3.444199 -0.513671 -1.157697 15 1 0 -2.675518 0.826000 -0.300185 16 8 0 1.544700 0.501645 -0.628024 17 8 0 0.699209 1.335008 -1.409393 18 1 0 0.732438 1.759457 1.499472 19 8 0 -0.342334 0.176345 1.535111 20 8 0 -0.191618 1.634879 1.253489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089003 0.000000 3 H 1.088799 1.771517 0.000000 4 H 1.089175 1.767929 1.774819 0.000000 5 C 1.522517 2.151052 2.154451 2.158731 0.000000 6 H 2.160207 2.484847 2.499324 3.064433 1.093830 7 C 2.507108 2.764328 3.447839 2.745304 1.506542 8 H 3.920620 4.706226 4.358286 4.073951 2.605001 9 C 3.637037 3.539163 4.538192 4.056033 2.625529 10 H 4.215988 3.975798 5.217024 4.448709 3.458148 11 H 3.562511 3.235597 4.350475 4.207801 2.739991 12 C 4.772979 4.866463 5.540664 5.218987 3.443680 13 H 4.687327 4.912881 5.276411 5.259273 3.234021 14 H 5.635782 5.577736 6.400899 6.136260 4.383540 15 H 5.204922 5.429321 6.015770 5.457949 3.867157 16 O 2.338147 3.294605 2.549118 2.624189 1.421625 17 O 3.613614 4.431072 3.849940 3.965830 2.304666 18 H 3.749143 4.538121 4.398316 3.272209 3.122697 19 O 3.100341 3.477675 4.074085 2.844099 2.443660 20 O 3.961450 4.613601 4.725470 3.661412 3.062786 6 7 8 9 10 6 H 0.000000 7 C 2.123873 0.000000 8 H 3.026520 2.641203 0.000000 9 C 2.665843 1.489231 3.496841 0.000000 10 H 3.652434 2.112056 4.280230 1.090771 0.000000 11 H 2.431698 2.116837 4.157329 1.091903 1.761928 12 C 3.294912 2.506564 3.249351 1.537051 2.162775 13 H 2.874433 2.768752 2.839017 2.177342 3.071222 14 H 4.091014 3.446957 4.302233 2.171772 2.496682 15 H 3.965699 2.768149 3.031759 2.172458 2.506710 16 O 2.050577 2.438319 1.865082 3.673349 4.515658 17 O 2.500787 2.846635 0.971370 3.696894 4.624493 18 H 4.085243 2.776267 2.281576 4.037764 4.371739 19 O 3.316214 1.320199 2.802581 2.409492 2.550093 20 O 3.902008 2.339133 2.005450 3.359392 3.659482 11 12 13 14 15 11 H 0.000000 12 C 2.162356 0.000000 13 H 2.517854 1.089658 0.000000 14 H 2.493012 1.089700 1.769589 0.000000 15 H 3.067738 1.089487 1.765252 1.766611 0.000000 16 O 3.985157 4.080223 3.663744 5.118645 4.245342 17 O 4.120241 3.532522 2.892745 4.544094 3.588623 18 H 4.864900 4.397503 4.493758 5.447197 3.965384 19 O 3.260786 3.224107 3.652186 4.165201 3.038768 20 O 4.293550 3.563622 3.770190 4.583598 3.039400 16 17 18 19 20 16 O 0.000000 17 O 1.421226 0.000000 18 H 2.601557 2.939857 0.000000 19 O 2.888922 3.331278 1.913805 0.000000 20 O 2.799841 2.823904 0.964316 1.493101 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 6 0 -1.963741 1.527763 0.220513 2 1 0 -1.584410 2.540200 0.350922 3 1 0 -2.857348 1.563840 -0.400492 4 1 0 -2.224649 1.127405 1.199258 5 6 0 -0.901831 0.660555 -0.441572 6 1 0 -0.625115 1.077727 -1.414125 7 6 0 0.340394 0.556826 0.404471 8 1 0 -0.113858 -1.811647 -0.672535 9 6 0 1.644632 1.138985 -0.017266 10 1 0 2.200843 1.440999 0.871102 11 1 0 1.462266 2.034885 -0.614224 12 6 0 2.479545 0.139409 -0.833535 13 1 0 1.945288 -0.169077 -1.731733 14 1 0 3.426694 0.589236 -1.130201 15 1 0 2.693253 -0.750299 -0.242154 16 8 0 -1.529479 -0.597508 -0.652168 17 8 0 -0.639256 -1.422915 -1.391148 18 1 0 -0.709562 -1.754094 1.529149 19 8 0 0.304306 -0.130912 1.530810 20 8 0 0.213506 -1.602464 1.294926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7825939 1.3166423 1.2205039 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 516.2928153453 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 = 516.2805139324 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.81D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001398 -0.000065 0.000736 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848817389 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 -0.000009795 0.000019217 -0.000008321 2 1 -0.000003651 -0.000003373 -0.000002283 3 1 0.000002896 0.000004159 -0.000000024 4 1 0.000002222 -0.000000077 0.000002650 5 6 0.000025835 0.000014573 -0.000055867 6 1 -0.000005312 -0.000000688 0.000003630 7 6 0.000003214 0.000047115 0.000106084 8 1 -0.000018355 0.000020619 0.000028553 9 6 -0.000021620 -0.000018530 -0.000012304 10 1 0.000001126 0.000001710 -0.000001130 11 1 0.000007178 0.000004017 0.000001506 12 6 0.000022432 0.000004666 0.000007721 13 1 0.000000266 -0.000000783 -0.000000358 14 1 -0.000004872 -0.000005555 0.000000578 15 1 -0.000001410 -0.000001138 0.000005151 16 8 0.000026945 -0.000041215 0.000033769 17 8 -0.000009659 -0.000004697 -0.000040237 18 1 0.000013621 0.000001095 0.000008352 19 8 -0.002780864 -0.026672602 0.005061078 20 8 0.002749804 0.026631488 -0.005138548 ------------------------------------------------------------------- Cartesian Forces: Max 0.026672602 RMS 0.004979968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027266102 RMS 0.002923263 Search for a local minimum. Step number 15 out of a maximum of 97 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 5 4 7 6 8 9 10 11 12 13 14 15 DE= 1.61D-07 DEPred=-1.51D-07 R=-1.07D+00 Trust test=-1.07D+00 RLast= 9.86D-03 DXMaxT set to 7.05D-02 ITU= -1 0 1 1 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00142 0.00255 0.00280 0.00461 0.01091 Eigenvalues --- 0.01366 0.02464 0.02837 0.04182 0.04867 Eigenvalues --- 0.05446 0.05509 0.05533 0.05617 0.05674 Eigenvalues --- 0.06316 0.07197 0.08223 0.09284 0.12730 Eigenvalues --- 0.15438 0.15970 0.15991 0.16009 0.16018 Eigenvalues --- 0.16166 0.16506 0.18153 0.19731 0.20682 Eigenvalues --- 0.22227 0.23820 0.25591 0.28332 0.29834 Eigenvalues --- 0.31293 0.33008 0.33833 0.33916 0.34074 Eigenvalues --- 0.34120 0.34171 0.34236 0.34271 0.34330 Eigenvalues --- 0.34779 0.34848 0.40695 0.44244 0.51994 Eigenvalues --- 0.53362 0.55913 0.688521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.35363946D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42099 -0.53673 0.01548 0.07096 0.02930 Iteration 1 RMS(Cart)= 0.00070268 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00000 0.00002 -0.00001 0.00001 2.05793 R2 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R3 2.05824 0.00000 0.00001 0.00000 0.00001 2.05826 R4 2.87714 -0.00002 0.00001 -0.00002 -0.00001 2.87713 R5 2.06704 0.00000 0.00001 0.00000 0.00001 2.06705 R6 2.84695 0.00003 0.00003 0.00008 0.00012 2.84707 R7 2.68648 -0.00003 -0.00011 -0.00006 -0.00016 2.68632 R8 2.81424 0.00000 -0.00002 0.00005 0.00003 2.81427 R9 2.49481 -0.00008 -0.00005 -0.00013 -0.00019 2.49463 R10 1.83562 0.00004 0.00007 0.00000 0.00007 1.83569 R11 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 R12 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R13 2.90461 -0.00002 -0.00006 0.00003 -0.00003 2.90457 R14 2.05916 0.00000 0.00002 -0.00001 0.00001 2.05917 R15 2.05923 0.00001 0.00001 0.00001 0.00002 2.05925 R16 2.05883 0.00000 0.00001 -0.00001 0.00000 2.05883 R17 2.68573 0.00003 0.00003 0.00003 0.00006 2.68579 R18 1.82229 0.00002 0.00003 -0.00001 0.00002 1.82231 R19 2.82155 0.02727 0.00000 0.00000 0.00000 2.82155 A1 1.90009 0.00000 0.00004 -0.00001 0.00004 1.90013 A2 1.89396 0.00000 0.00000 -0.00001 -0.00001 1.89395 A3 1.91630 0.00000 -0.00003 -0.00001 -0.00004 1.91626 A4 1.90510 0.00000 0.00000 -0.00002 -0.00002 1.90508 A5 1.92120 0.00000 0.00002 0.00003 0.00004 1.92125 A6 1.92675 0.00000 -0.00003 0.00001 -0.00001 1.92673 A7 1.92395 0.00001 -0.00001 0.00001 0.00000 1.92395 A8 1.94992 -0.00001 -0.00009 -0.00004 -0.00013 1.94980 A9 1.83438 -0.00001 0.00007 -0.00006 0.00001 1.83439 A10 1.89334 0.00000 -0.00003 -0.00004 -0.00007 1.89327 A11 1.89387 0.00000 0.00004 0.00003 0.00007 1.89394 A12 1.96741 0.00001 0.00002 0.00010 0.00012 1.96754 A13 2.13670 -0.00002 -0.00012 -0.00010 -0.00022 2.13647 A14 2.08569 0.00002 0.00015 0.00009 0.00023 2.08592 A15 2.05917 0.00000 -0.00002 0.00002 0.00000 2.05917 A16 1.90094 0.00001 0.00007 0.00000 0.00006 1.90100 A17 1.90636 0.00000 -0.00002 -0.00003 -0.00005 1.90631 A18 1.95184 -0.00002 -0.00011 -0.00001 -0.00012 1.95172 A19 1.87890 0.00000 0.00001 0.00001 0.00001 1.87891 A20 1.91303 0.00000 0.00004 0.00002 0.00006 1.91309 A21 1.91131 0.00001 0.00002 0.00002 0.00004 1.91135 A22 1.93428 0.00000 -0.00002 0.00004 0.00001 1.93429 A23 1.92651 -0.00001 0.00000 0.00002 0.00002 1.92653 A24 1.92768 0.00000 0.00000 -0.00001 -0.00001 1.92767 A25 1.89506 0.00000 -0.00002 0.00001 -0.00002 1.89505 A26 1.88853 0.00000 0.00001 -0.00002 -0.00001 1.88852 A27 1.89061 0.00000 0.00003 -0.00004 0.00000 1.89061 A28 1.89065 -0.00002 -0.00004 -0.00006 -0.00010 1.89055 A29 1.75845 0.00000 -0.00005 0.00002 -0.00003 1.75842 A30 1.96091 0.00002 0.00008 0.00011 0.00020 1.96111 A31 1.74651 0.00000 -0.00002 0.00005 0.00003 1.74654 D1 -1.03152 0.00000 -0.00023 0.00023 0.00000 -1.03152 D2 1.07505 0.00000 -0.00033 0.00016 -0.00017 1.07488 D3 -3.06902 0.00000 -0.00031 0.00022 -0.00009 -3.06911 D4 1.05996 0.00000 -0.00019 0.00024 0.00005 1.06001 D5 -3.11665 0.00000 -0.00029 0.00017 -0.00012 -3.11678 D6 -0.97754 0.00000 -0.00027 0.00023 -0.00004 -0.97758 D7 -3.11889 0.00000 -0.00019 0.00024 0.00005 -3.11885 D8 -1.01232 0.00000 -0.00029 0.00017 -0.00012 -1.01245 D9 1.12680 0.00000 -0.00027 0.00023 -0.00004 1.12675 D10 -1.98121 -0.00001 0.00069 0.00014 0.00083 -1.98038 D11 1.22295 0.00000 0.00055 0.00010 0.00065 1.22360 D12 0.14311 0.00000 0.00061 0.00010 0.00070 0.14381 D13 -2.93591 0.00000 0.00047 0.00006 0.00052 -2.93539 D14 2.24085 0.00001 0.00065 0.00018 0.00083 2.24167 D15 -0.83818 0.00001 0.00051 0.00014 0.00065 -0.83753 D16 3.04106 0.00001 0.00000 0.00002 0.00001 3.04107 D17 0.98309 0.00000 -0.00005 0.00002 -0.00003 0.98307 D18 -1.11434 0.00000 -0.00005 -0.00001 -0.00007 -1.11441 D19 2.60173 0.00000 -0.00009 0.00040 0.00031 2.60203 D20 0.55405 0.00000 -0.00013 0.00041 0.00028 0.55434 D21 -1.56446 0.00000 -0.00007 0.00041 0.00034 -1.56412 D22 -0.60153 0.00000 0.00005 0.00044 0.00049 -0.60104 D23 -2.64920 0.00000 0.00001 0.00045 0.00047 -2.64874 D24 1.51547 0.00000 0.00007 0.00046 0.00053 1.51600 D25 1.24416 -0.00002 -0.00048 -0.00034 -0.00082 1.24334 D26 -1.83763 -0.00002 -0.00061 -0.00037 -0.00098 -1.83862 D27 1.04048 0.00000 0.00012 -0.00037 -0.00025 1.04023 D28 3.14063 0.00000 0.00008 -0.00033 -0.00025 3.14038 D29 -1.05225 0.00000 0.00012 -0.00036 -0.00024 -1.05249 D30 -3.13271 0.00000 0.00016 -0.00037 -0.00021 -3.13292 D31 -1.03257 0.00000 0.00012 -0.00033 -0.00021 -1.03277 D32 1.05774 0.00000 0.00016 -0.00036 -0.00020 1.05754 D33 -1.07517 0.00000 0.00020 -0.00034 -0.00014 -1.07531 D34 1.02498 0.00000 0.00016 -0.00029 -0.00014 1.02484 D35 3.11529 0.00000 0.00020 -0.00033 -0.00013 3.11516 D36 1.51404 0.00001 0.00008 0.00017 0.00025 1.51429 D37 -1.84756 0.00000 -0.00042 0.00017 -0.00026 -1.84782 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-3.607619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882456 -1.608596 0.320269 2 1 0 1.462305 -2.601108 0.476257 3 1 0 2.784394 -1.698839 -0.282930 4 1 0 2.141985 -1.186510 1.290220 5 6 0 0.865978 -0.723997 -0.388459 6 1 0 0.589861 -1.162084 -1.351947 7 6 0 -0.385494 -0.545885 0.431264 8 1 0 0.177499 1.767348 -0.712815 9 6 0 -1.703451 -1.092889 0.005075 10 1 0 -2.285829 -1.344010 0.892512 11 1 0 -1.544898 -2.014473 -0.558660 12 6 0 -2.485715 -0.090774 -0.858811 13 1 0 -1.924725 0.167440 -1.756576 14 1 0 -3.443938 -0.514676 -1.158111 15 1 0 -2.675808 0.825537 -0.300936 16 8 0 1.544891 0.501777 -0.627884 17 8 0 0.699505 1.335535 -1.409004 18 1 0 0.732914 1.759608 1.500165 19 8 0 -0.342550 0.176917 1.535067 20 8 0 -0.191027 1.635386 1.253538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089008 0.000000 3 H 1.088800 1.771545 0.000000 4 H 1.089182 1.767933 1.774815 0.000000 5 C 1.522510 2.151019 2.154478 2.158720 0.000000 6 H 2.160204 2.484810 2.499377 3.064430 1.093833 7 C 2.507044 2.764114 3.447835 2.745242 1.506603 8 H 3.920604 4.706169 4.358344 4.073896 2.604997 9 C 3.636486 3.538184 4.537717 4.055581 2.625437 10 H 4.215693 3.975182 5.216774 4.448428 3.458206 11 H 3.561461 3.233954 4.349531 4.206778 2.739821 12 C 4.772308 4.865290 5.539997 5.218676 3.443261 13 H 4.686386 4.911453 5.275456 5.258733 3.233331 14 H 5.634957 5.576341 6.400024 6.135814 4.383099 15 H 5.204677 5.428618 6.015530 5.458135 3.866906 16 O 2.338080 3.294517 2.549132 2.624110 1.421538 17 O 3.613539 4.430940 3.849965 3.965761 2.304538 18 H 3.749454 4.538308 4.398733 3.272486 3.122963 19 O 3.100716 3.477930 4.074476 2.844608 2.443795 20 O 3.961533 4.613627 4.725561 3.661610 3.062695 6 7 8 9 10 6 H 0.000000 7 C 2.123879 0.000000 8 H 3.026566 2.641387 0.000000 9 C 2.665629 1.489249 3.497757 0.000000 10 H 3.652436 2.112114 4.280843 1.090765 0.000000 11 H 2.431680 2.116818 4.158436 1.091903 1.761931 12 C 3.293942 2.506461 3.250637 1.537033 2.162796 13 H 2.873065 2.768522 2.840509 2.177340 3.071245 14 H 4.090017 3.446907 4.303572 2.171780 2.496811 15 H 3.964827 2.768113 3.032823 2.172436 2.506658 16 O 2.050557 2.438397 1.865112 3.673599 4.515856 17 O 2.500675 2.846674 0.971408 3.697440 4.624841 18 H 4.085497 2.776451 2.281628 4.038305 4.372013 19 O 3.316197 1.320101 2.802302 2.409426 2.549986 20 O 3.901817 2.339208 2.004936 3.359996 3.659964 11 12 13 14 15 11 H 0.000000 12 C 2.162371 0.000000 13 H 2.517939 1.089663 0.000000 14 H 2.493007 1.089709 1.769591 0.000000 15 H 3.067741 1.089488 1.765249 1.766620 0.000000 16 O 3.985361 4.080469 3.663873 5.118861 4.245706 17 O 4.121041 3.533086 2.893412 4.544706 3.588963 18 H 4.865272 4.398664 4.494931 5.448384 3.966842 19 O 3.260601 3.224200 3.652161 4.165347 3.039030 20 O 4.294007 3.564721 3.771122 4.584784 3.040786 16 17 18 19 20 16 O 0.000000 17 O 1.421259 0.000000 18 H 2.601930 2.940105 0.000000 19 O 2.889001 3.331040 1.913832 0.000000 20 O 2.799684 2.823489 0.964325 1.493101 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 6 0 -1.962297 1.529080 0.221584 2 1 0 -1.581909 2.541023 0.352791 3 1 0 -2.855841 1.566533 -0.399432 4 1 0 -2.223674 1.128248 1.200018 5 6 0 -0.901205 0.661305 -0.441052 6 1 0 -0.623960 1.078942 -1.413259 7 6 0 0.340883 0.555963 0.405102 8 1 0 -0.115608 -1.811497 -0.673636 9 6 0 1.645312 1.138234 -0.015952 10 1 0 2.201822 1.438709 0.872744 11 1 0 1.463173 2.035083 -0.611552 12 6 0 2.479538 0.139449 -0.833857 13 1 0 1.944847 -0.167635 -1.732284 14 1 0 3.426768 0.589292 -1.130270 15 1 0 2.693102 -0.751138 -0.243746 16 8 0 -1.530025 -0.595922 -0.652559 17 8 0 -0.640438 -1.421589 -1.392077 18 1 0 -0.711041 -1.755049 1.528204 19 8 0 0.304558 -0.132920 1.530618 20 8 0 0.212022 -1.604157 1.293453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7823438 1.3167448 1.2204322 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 516.2904660802 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 = 516.2781655428 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.81D-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-14-f096.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000468 -0.000022 0.000318 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 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) = -497.848817325 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 6 -0.000008465 0.000009202 0.000000173 2 1 0.000002721 -0.000003658 -0.000002363 3 1 0.000001177 0.000002624 -0.000001746 4 1 0.000001554 -0.000001759 -0.000000389 5 6 0.000011747 -0.000003449 -0.000020398 6 1 -0.000002808 0.000001302 0.000002695 7 6 0.000005102 0.000029296 0.000060734 8 1 -0.000002645 0.000002436 0.000011133 9 6 -0.000011701 -0.000009328 -0.000011805 10 1 0.000001525 0.000001526 -0.000000443 11 1 0.000003274 0.000002722 -0.000000372 12 6 0.000009877 0.000002084 -0.000000412 13 1 -0.000000336 -0.000000775 0.000002449 14 1 -0.000001745 -0.000002889 0.000002568 15 1 -0.000000830 -0.000001238 0.000004211 16 8 0.000008563 -0.000011478 0.000012068 17 8 -0.000007991 0.000010807 -0.000020063 18 1 0.000002502 -0.000000507 0.000003555 19 8 -0.002784454 -0.026705477 0.005100176 20 8 0.002772934 0.026678559 -0.005141775 ------------------------------------------------------------------- Cartesian Forces: Max 0.026705477 RMS 0.004988031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027313332 RMS 0.002928305 Search for a local minimum. Step number 16 out of a maximum of 97 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 5 4 7 6 8 9 10 11 12 13 14 15 16 DE= 6.36D-08 DEPred=-3.61D-08 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.56D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 1 1 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00147 0.00252 0.00301 0.00501 0.01080 Eigenvalues --- 0.01364 0.02135 0.02487 0.04197 0.04862 Eigenvalues --- 0.05433 0.05502 0.05537 0.05620 0.05684 Eigenvalues --- 0.05975 0.07237 0.08111 0.09277 0.12711 Eigenvalues --- 0.15607 0.15991 0.15995 0.16012 0.16064 Eigenvalues --- 0.16163 0.16492 0.18309 0.19779 0.20715 Eigenvalues --- 0.22067 0.23165 0.25912 0.28362 0.29871 Eigenvalues --- 0.30746 0.33032 0.33827 0.33913 0.34055 Eigenvalues --- 0.34117 0.34181 0.34235 0.34270 0.34366 Eigenvalues --- 0.34618 0.34927 0.39167 0.44551 0.47679 Eigenvalues --- 0.52116 0.53920 0.669151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.35907902D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53278 -0.52572 -0.12088 0.12939 -0.01556 Iteration 1 RMS(Cart)= 0.00024453 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00000 0.00001 0.00000 0.00001 2.05794 R2 2.05753 0.00000 0.00000 0.00000 0.00000 2.05754 R3 2.05826 0.00000 0.00001 0.00000 0.00001 2.05826 R4 2.87713 -0.00001 -0.00003 0.00002 -0.00001 2.87712 R5 2.06705 0.00000 -0.00001 0.00000 0.00000 2.06704 R6 2.84707 0.00001 0.00006 0.00001 0.00007 2.84714 R7 2.68632 0.00000 -0.00006 0.00000 -0.00006 2.68626 R8 2.81427 0.00000 0.00002 0.00002 0.00004 2.81431 R9 2.49463 -0.00005 -0.00010 -0.00006 -0.00016 2.49446 R10 1.83569 0.00001 0.00005 -0.00002 0.00003 1.83572 R11 2.06125 0.00000 0.00000 0.00000 0.00000 2.06124 R12 2.06340 0.00000 -0.00001 0.00000 -0.00001 2.06339 R13 2.90457 -0.00001 -0.00003 -0.00001 -0.00004 2.90454 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05916 R15 2.05925 0.00000 0.00001 0.00000 0.00001 2.05926 R16 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R17 2.68579 0.00002 0.00006 0.00000 0.00006 2.68585 R18 1.82231 0.00000 0.00001 -0.00001 0.00001 1.82232 R19 2.82155 0.02731 0.00000 0.00000 0.00000 2.82155 A1 1.90013 0.00000 0.00002 -0.00002 -0.00001 1.90012 A2 1.89395 0.00000 -0.00001 0.00000 -0.00001 1.89394 A3 1.91626 0.00000 -0.00001 0.00004 0.00003 1.91628 A4 1.90508 0.00000 -0.00001 -0.00001 -0.00002 1.90506 A5 1.92125 0.00000 0.00001 -0.00002 -0.00001 1.92124 A6 1.92673 0.00000 0.00000 0.00002 0.00002 1.92675 A7 1.92395 0.00000 0.00002 0.00001 0.00003 1.92398 A8 1.94980 0.00000 -0.00006 -0.00001 -0.00007 1.94973 A9 1.83439 0.00000 -0.00003 0.00002 0.00000 1.83438 A10 1.89327 0.00000 -0.00003 -0.00003 -0.00006 1.89322 A11 1.89394 0.00000 0.00005 -0.00001 0.00004 1.89399 A12 1.96754 0.00000 0.00004 0.00001 0.00006 1.96759 A13 2.13647 -0.00001 -0.00008 -0.00006 -0.00013 2.13634 A14 2.08592 0.00001 0.00009 0.00006 0.00015 2.08607 A15 2.05917 0.00000 -0.00001 0.00000 -0.00001 2.05916 A16 1.90100 0.00000 0.00002 -0.00002 0.00000 1.90100 A17 1.90631 0.00000 -0.00003 0.00001 -0.00001 1.90629 A18 1.95172 0.00000 -0.00006 0.00000 -0.00007 1.95165 A19 1.87891 0.00000 0.00002 0.00001 0.00003 1.87894 A20 1.91309 0.00000 0.00001 0.00000 0.00001 1.91310 A21 1.91135 0.00000 0.00004 0.00001 0.00004 1.91139 A22 1.93429 0.00000 0.00001 0.00000 0.00001 1.93430 A23 1.92653 0.00000 -0.00001 0.00000 -0.00001 1.92652 A24 1.92767 0.00000 -0.00001 -0.00001 -0.00002 1.92765 A25 1.89505 0.00000 0.00000 0.00001 0.00002 1.89506 A26 1.88852 0.00000 0.00002 0.00000 0.00002 1.88853 A27 1.89061 0.00000 0.00000 0.00000 -0.00001 1.89060 A28 1.89055 0.00000 -0.00005 0.00005 0.00001 1.89056 A29 1.75842 -0.00001 -0.00008 -0.00001 -0.00009 1.75833 A30 1.96111 0.00002 0.00011 0.00004 0.00015 1.96126 A31 1.74654 0.00000 0.00003 0.00000 0.00003 1.74656 D1 -1.03152 0.00000 0.00016 0.00011 0.00027 -1.03126 D2 1.07488 0.00000 0.00010 0.00007 0.00017 1.07505 D3 -3.06911 0.00000 0.00011 0.00010 0.00021 -3.06891 D4 1.06001 0.00000 0.00018 0.00009 0.00027 1.06028 D5 -3.11678 0.00000 0.00012 0.00005 0.00017 -3.11660 D6 -0.97758 0.00000 0.00013 0.00008 0.00021 -0.97737 D7 -3.11885 0.00000 0.00017 0.00007 0.00025 -3.11860 D8 -1.01245 0.00000 0.00011 0.00004 0.00015 -1.01229 D9 1.12675 0.00000 0.00012 0.00007 0.00019 1.12694 D10 -1.98038 0.00000 0.00015 -0.00001 0.00014 -1.98024 D11 1.22360 0.00000 0.00014 -0.00006 0.00008 1.22368 D12 0.14381 0.00000 0.00012 -0.00002 0.00010 0.14391 D13 -2.93539 0.00000 0.00011 -0.00008 0.00004 -2.93535 D14 2.24167 0.00000 0.00019 -0.00004 0.00015 2.24182 D15 -0.83753 0.00000 0.00018 -0.00009 0.00009 -0.83744 D16 3.04107 0.00000 0.00010 0.00010 0.00020 3.04127 D17 0.98307 0.00000 0.00006 0.00009 0.00015 0.98321 D18 -1.11441 0.00000 0.00004 0.00012 0.00015 -1.11426 D19 2.60203 0.00000 -0.00003 0.00012 0.00009 2.60213 D20 0.55434 0.00000 -0.00005 0.00012 0.00006 0.55440 D21 -1.56412 0.00000 -0.00004 0.00010 0.00006 -1.56405 D22 -0.60104 0.00000 -0.00002 0.00017 0.00016 -0.60088 D23 -2.64874 0.00000 -0.00004 0.00017 0.00013 -2.64861 D24 1.51600 0.00000 -0.00003 0.00016 0.00013 1.51612 D25 1.24334 -0.00001 -0.00049 -0.00002 -0.00051 1.24283 D26 -1.83862 -0.00001 -0.00049 -0.00007 -0.00056 -1.83918 D27 1.04023 0.00000 -0.00004 0.00007 0.00003 1.04026 D28 3.14038 0.00000 -0.00004 0.00009 0.00005 3.14043 D29 -1.05249 0.00000 -0.00006 0.00008 0.00002 -1.05246 D30 -3.13292 0.00000 -0.00004 0.00004 0.00000 -3.13292 D31 -1.03277 0.00000 -0.00005 0.00006 0.00002 -1.03275 D32 1.05754 0.00000 -0.00006 0.00005 -0.00001 1.05753 D33 -1.07531 0.00000 0.00001 0.00005 0.00007 -1.07524 D34 1.02484 0.00000 0.00001 0.00007 0.00009 1.02493 D35 3.11516 0.00000 -0.00001 0.00006 0.00006 3.11522 D36 1.51429 0.00000 0.00016 -0.00001 0.00015 1.51443 D37 -1.84782 0.00000 0.00009 -0.00006 0.00003 -1.84779 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.324883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5225 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5066 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4892 -DE/DX = 0.0 ! ! R9 R(7,19) 1.3201 -DE/DX = 0.0 ! ! R10 R(8,17) 0.9714 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.537 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0895 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4213 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9643 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4931 -DE/DX = 0.0273 ! ! A1 A(2,1,3) 108.8695 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5154 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7933 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1529 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0793 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3936 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2343 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.715 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.1026 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4765 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.515 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.7315 -DE/DX = 0.0 ! ! A13 A(5,7,9) 122.411 -DE/DX = 0.0 ! ! A14 A(5,7,19) 119.5147 -DE/DX = 0.0 ! ! A15 A(9,7,19) 117.9816 -DE/DX = 0.0 ! ! A16 A(7,9,10) 108.9193 -DE/DX = 0.0 ! ! A17 A(7,9,11) 109.2234 -DE/DX = 0.0 ! ! A18 A(7,9,12) 111.8253 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.6536 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.6118 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.5122 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.8269 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.3823 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.4474 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.5782 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.2041 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.3237 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.3207 -DE/DX = 0.0 ! ! A29 A(8,17,16) 100.7499 -DE/DX = 0.0 ! ! A30 A(7,19,20) 112.3633 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.0693 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.1019 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.5859 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -175.8471 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.7341 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -178.5781 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -56.0112 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.6967 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -58.0089 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 64.5581 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) -113.4677 -DE/DX = 0.0 ! ! D11 D(1,5,7,19) 70.107 -DE/DX = 0.0 ! ! D12 D(6,5,7,9) 8.2399 -DE/DX = 0.0 ! ! D13 D(6,5,7,19) -168.1854 -DE/DX = 0.0 ! ! D14 D(16,5,7,9) 128.4384 -DE/DX = 0.0 ! ! D15 D(16,5,7,19) -47.9869 -DE/DX = 0.0 ! ! D16 D(1,5,16,17) 174.2407 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 56.3256 -DE/DX = 0.0 ! ! D18 D(7,5,16,17) -63.8508 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 149.0856 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 31.7612 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -89.6173 -DE/DX = 0.0 ! ! D22 D(19,7,9,10) -34.437 -DE/DX = 0.0 ! ! D23 D(19,7,9,11) -151.7614 -DE/DX = 0.0 ! ! D24 D(19,7,9,12) 86.8602 -DE/DX = 0.0 ! ! D25 D(5,7,19,20) 71.2379 -DE/DX = 0.0 ! ! D26 D(9,7,19,20) -105.3449 -DE/DX = 0.0 ! ! D27 D(7,9,12,13) 59.6008 -DE/DX = 0.0 ! ! D28 D(7,9,12,14) 179.9306 -DE/DX = 0.0 ! ! D29 D(7,9,12,15) -60.3031 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -179.5033 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) -59.1735 -DE/DX = 0.0 ! ! D32 D(10,9,12,15) 60.5928 -DE/DX = 0.0 ! ! D33 D(11,9,12,13) -61.6106 -DE/DX = 0.0 ! ! D34 D(11,9,12,14) 58.7192 -DE/DX = 0.0 ! ! D35 D(11,9,12,15) 178.4855 -DE/DX = 0.0 ! ! D36 D(5,16,17,8) 86.7623 -DE/DX = 0.0 ! ! D37 D(7,19,20,18) -105.872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882456 -1.608596 0.320269 2 1 0 1.462305 -2.601108 0.476257 3 1 0 2.784394 -1.698839 -0.282930 4 1 0 2.141985 -1.186510 1.290220 5 6 0 0.865978 -0.723997 -0.388459 6 1 0 0.589861 -1.162084 -1.351947 7 6 0 -0.385494 -0.545885 0.431264 8 1 0 0.177499 1.767348 -0.712815 9 6 0 -1.703451 -1.092889 0.005075 10 1 0 -2.285829 -1.344010 0.892512 11 1 0 -1.544898 -2.014473 -0.558660 12 6 0 -2.485715 -0.090774 -0.858811 13 1 0 -1.924725 0.167440 -1.756576 14 1 0 -3.443938 -0.514676 -1.158111 15 1 0 -2.675808 0.825537 -0.300936 16 8 0 1.544891 0.501777 -0.627884 17 8 0 0.699505 1.335535 -1.409004 18 1 0 0.732914 1.759608 1.500165 19 8 0 -0.342550 0.176917 1.535067 20 8 0 -0.191027 1.635386 1.253538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089008 0.000000 3 H 1.088800 1.771545 0.000000 4 H 1.089182 1.767933 1.774815 0.000000 5 C 1.522510 2.151019 2.154478 2.158720 0.000000 6 H 2.160204 2.484810 2.499377 3.064430 1.093833 7 C 2.507044 2.764114 3.447835 2.745242 1.506603 8 H 3.920604 4.706169 4.358344 4.073896 2.604997 9 C 3.636486 3.538184 4.537717 4.055581 2.625437 10 H 4.215693 3.975182 5.216774 4.448428 3.458206 11 H 3.561461 3.233954 4.349531 4.206778 2.739821 12 C 4.772308 4.865290 5.539997 5.218676 3.443261 13 H 4.686386 4.911453 5.275456 5.258733 3.233331 14 H 5.634957 5.576341 6.400024 6.135814 4.383099 15 H 5.204677 5.428618 6.015530 5.458135 3.866906 16 O 2.338080 3.294517 2.549132 2.624110 1.421538 17 O 3.613539 4.430940 3.849965 3.965761 2.304538 18 H 3.749454 4.538308 4.398733 3.272486 3.122963 19 O 3.100716 3.477930 4.074476 2.844608 2.443795 20 O 3.961533 4.613627 4.725561 3.661610 3.062695 6 7 8 9 10 6 H 0.000000 7 C 2.123879 0.000000 8 H 3.026566 2.641387 0.000000 9 C 2.665629 1.489249 3.497757 0.000000 10 H 3.652436 2.112114 4.280843 1.090765 0.000000 11 H 2.431680 2.116818 4.158436 1.091903 1.761931 12 C 3.293942 2.506461 3.250637 1.537033 2.162796 13 H 2.873065 2.768522 2.840509 2.177340 3.071245 14 H 4.090017 3.446907 4.303572 2.171780 2.496811 15 H 3.964827 2.768113 3.032823 2.172436 2.506658 16 O 2.050557 2.438397 1.865112 3.673599 4.515856 17 O 2.500675 2.846674 0.971408 3.697440 4.624841 18 H 4.085497 2.776451 2.281628 4.038305 4.372013 19 O 3.316197 1.320101 2.802302 2.409426 2.549986 20 O 3.901817 2.339208 2.004936 3.359996 3.659964 11 12 13 14 15 11 H 0.000000 12 C 2.162371 0.000000 13 H 2.517939 1.089663 0.000000 14 H 2.493007 1.089709 1.769591 0.000000 15 H 3.067741 1.089488 1.765249 1.766620 0.000000 16 O 3.985361 4.080469 3.663873 5.118861 4.245706 17 O 4.121041 3.533086 2.893412 4.544706 3.588963 18 H 4.865272 4.398664 4.494931 5.448384 3.966842 19 O 3.260601 3.224200 3.652161 4.165347 3.039030 20 O 4.294007 3.564721 3.771122 4.584784 3.040786 16 17 18 19 20 16 O 0.000000 17 O 1.421259 0.000000 18 H 2.601930 2.940105 0.000000 19 O 2.889001 3.331040 1.913832 0.000000 20 O 2.799684 2.823489 0.964325 1.493101 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 6 0 -1.962297 1.529080 0.221584 2 1 0 -1.581909 2.541023 0.352791 3 1 0 -2.855841 1.566533 -0.399432 4 1 0 -2.223674 1.128248 1.200018 5 6 0 -0.901205 0.661305 -0.441052 6 1 0 -0.623960 1.078942 -1.413259 7 6 0 0.340883 0.555963 0.405102 8 1 0 -0.115608 -1.811497 -0.673636 9 6 0 1.645312 1.138234 -0.015952 10 1 0 2.201822 1.438709 0.872744 11 1 0 1.463173 2.035083 -0.611552 12 6 0 2.479538 0.139449 -0.833857 13 1 0 1.944847 -0.167635 -1.732284 14 1 0 3.426768 0.589292 -1.130270 15 1 0 2.693102 -0.751138 -0.243746 16 8 0 -1.530025 -0.595922 -0.652559 17 8 0 -0.640438 -1.421589 -1.392077 18 1 0 -0.711041 -1.755049 1.528204 19 8 0 0.304558 -0.132920 1.530618 20 8 0 0.212022 -1.604157 1.293453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7823438 1.3167448 1.2204322 ********************************************************************** 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 -- -19.33182 -19.31675 -19.31536 -19.30202 -10.36167 Alpha occ. eigenvalues -- -10.35529 -10.30139 -10.29183 -10.28491 -1.24752 Alpha occ. eigenvalues -- -1.23072 -1.06880 -1.01583 -0.90038 -0.85966 Alpha occ. eigenvalues -- -0.78238 -0.73070 -0.68262 -0.64234 -0.62244 Alpha occ. eigenvalues -- -0.60913 -0.55827 -0.55510 -0.54206 -0.53780 Alpha occ. eigenvalues -- -0.52953 -0.48900 -0.48443 -0.46936 -0.46560 Alpha occ. eigenvalues -- -0.46012 -0.43677 -0.41596 -0.39861 -0.38072 Alpha occ. eigenvalues -- -0.35919 -0.28841 Alpha virt. eigenvalues -- 0.02860 0.03339 0.03803 0.04058 0.05105 Alpha virt. eigenvalues -- 0.05435 0.05757 0.05910 0.06662 0.07026 Alpha virt. eigenvalues -- 0.07610 0.08459 0.10123 0.10276 0.10671 Alpha virt. eigenvalues -- 0.11211 0.11435 0.11937 0.12105 0.12342 Alpha virt. eigenvalues -- 0.13126 0.13496 0.14449 0.14708 0.15117 Alpha virt. eigenvalues -- 0.15413 0.15607 0.15747 0.16404 0.17182 Alpha virt. eigenvalues -- 0.17408 0.19019 0.20379 0.20790 0.20890 Alpha virt. eigenvalues -- 0.21136 0.21603 0.22434 0.22574 0.23347 Alpha virt. eigenvalues -- 0.23510 0.23724 0.24098 0.24684 0.25007 Alpha virt. eigenvalues -- 0.25368 0.26126 0.27130 0.27356 0.28059 Alpha virt. eigenvalues -- 0.28578 0.29152 0.29365 0.30278 0.30951 Alpha virt. eigenvalues -- 0.31894 0.32024 0.32589 0.32983 0.33379 Alpha virt. eigenvalues -- 0.33873 0.34158 0.34754 0.34992 0.35335 Alpha virt. eigenvalues -- 0.36089 0.37066 0.37362 0.37503 0.37753 Alpha virt. eigenvalues -- 0.38306 0.38955 0.39282 0.39934 0.40269 Alpha virt. eigenvalues -- 0.40412 0.41139 0.41527 0.42007 0.42605 Alpha virt. eigenvalues -- 0.43204 0.43674 0.44130 0.44612 0.45263 Alpha virt. eigenvalues -- 0.45481 0.45586 0.46508 0.46831 0.47192 Alpha virt. eigenvalues -- 0.47875 0.48176 0.48183 0.49805 0.50179 Alpha virt. eigenvalues -- 0.50437 0.51579 0.51689 0.52268 0.52453 Alpha virt. eigenvalues -- 0.53076 0.53549 0.53866 0.54177 0.54637 Alpha virt. eigenvalues -- 0.55127 0.55652 0.55926 0.56710 0.57531 Alpha virt. eigenvalues -- 0.58235 0.58410 0.58822 0.59516 0.60255 Alpha virt. eigenvalues -- 0.61007 0.62017 0.63318 0.63899 0.64349 Alpha virt. eigenvalues -- 0.64759 0.65522 0.67048 0.67622 0.67800 Alpha virt. eigenvalues -- 0.68632 0.69973 0.70462 0.70937 0.72624 Alpha virt. eigenvalues -- 0.72693 0.73444 0.74501 0.75890 0.76758 Alpha virt. eigenvalues -- 0.77301 0.77761 0.78986 0.79107 0.80206 Alpha virt. eigenvalues -- 0.81051 0.81462 0.82212 0.82442 0.83321 Alpha virt. eigenvalues -- 0.83707 0.83914 0.84439 0.85189 0.86648 Alpha virt. eigenvalues -- 0.87162 0.87940 0.88561 0.89120 0.89942 Alpha virt. eigenvalues -- 0.90191 0.90357 0.90970 0.91497 0.92156 Alpha virt. eigenvalues -- 0.93064 0.93979 0.94378 0.95308 0.95475 Alpha virt. eigenvalues -- 0.95742 0.96721 0.97131 0.97767 0.98273 Alpha virt. eigenvalues -- 0.99156 0.99800 1.00077 1.01141 1.01601 Alpha virt. eigenvalues -- 1.03008 1.03326 1.04105 1.04680 1.05422 Alpha virt. eigenvalues -- 1.05653 1.05899 1.06858 1.07799 1.08056 Alpha virt. eigenvalues -- 1.08571 1.09504 1.09954 1.11027 1.11536 Alpha virt. eigenvalues -- 1.11953 1.12622 1.13145 1.13895 1.14692 Alpha virt. eigenvalues -- 1.15850 1.15970 1.16343 1.17282 1.19258 Alpha virt. eigenvalues -- 1.19505 1.20035 1.20594 1.21025 1.21649 Alpha virt. eigenvalues -- 1.22059 1.22671 1.24250 1.24703 1.25548 Alpha virt. eigenvalues -- 1.26399 1.27379 1.27706 1.28559 1.29224 Alpha virt. eigenvalues -- 1.29688 1.31088 1.31425 1.32158 1.32667 Alpha virt. eigenvalues -- 1.34253 1.34880 1.35411 1.36930 1.37347 Alpha virt. eigenvalues -- 1.37736 1.39188 1.39615 1.40648 1.41190 Alpha virt. eigenvalues -- 1.42383 1.42887 1.43299 1.44757 1.45081 Alpha virt. eigenvalues -- 1.46406 1.46892 1.47524 1.48066 1.49490 Alpha virt. eigenvalues -- 1.50813 1.51084 1.52111 1.52226 1.53185 Alpha virt. eigenvalues -- 1.54349 1.54713 1.55078 1.55595 1.56555 Alpha virt. eigenvalues -- 1.57943 1.58460 1.58644 1.59597 1.59860 Alpha virt. eigenvalues -- 1.61038 1.61130 1.62359 1.62825 1.63049 Alpha virt. eigenvalues -- 1.63763 1.64621 1.65350 1.65789 1.66375 Alpha virt. eigenvalues -- 1.66917 1.67643 1.69414 1.70028 1.71439 Alpha virt. eigenvalues -- 1.71730 1.72043 1.73135 1.73613 1.74930 Alpha virt. eigenvalues -- 1.76402 1.76841 1.77511 1.78072 1.79601 Alpha virt. eigenvalues -- 1.79853 1.81751 1.82460 1.83511 1.84844 Alpha virt. eigenvalues -- 1.85136 1.86446 1.87160 1.88475 1.89460 Alpha virt. eigenvalues -- 1.90367 1.90679 1.91423 1.92036 1.92488 Alpha virt. eigenvalues -- 1.94280 1.95320 1.96207 1.97288 1.98670 Alpha virt. eigenvalues -- 1.99399 2.01440 2.03227 2.04221 2.04866 Alpha virt. eigenvalues -- 2.05777 2.06991 2.07769 2.08872 2.09497 Alpha virt. eigenvalues -- 2.11796 2.12053 2.12489 2.13632 2.14596 Alpha virt. eigenvalues -- 2.15144 2.16759 2.18029 2.18664 2.20010 Alpha virt. eigenvalues -- 2.21517 2.23319 2.25131 2.25556 2.25942 Alpha virt. eigenvalues -- 2.26932 2.27643 2.28755 2.30153 2.31537 Alpha virt. eigenvalues -- 2.32102 2.33709 2.34407 2.35659 2.36625 Alpha virt. eigenvalues -- 2.39135 2.39404 2.41128 2.42132 2.43493 Alpha virt. eigenvalues -- 2.44884 2.47220 2.49587 2.50216 2.52976 Alpha virt. eigenvalues -- 2.53279 2.55550 2.56273 2.59852 2.60509 Alpha virt. eigenvalues -- 2.61089 2.62399 2.66155 2.66760 2.67744 Alpha virt. eigenvalues -- 2.69395 2.71385 2.72877 2.73142 2.75990 Alpha virt. eigenvalues -- 2.76341 2.79136 2.80668 2.81030 2.83207 Alpha virt. eigenvalues -- 2.85897 2.87449 2.88255 2.89284 2.93033 Alpha virt. eigenvalues -- 2.93700 2.96042 2.97911 2.98958 3.00505 Alpha virt. eigenvalues -- 3.03223 3.04704 3.05882 3.08203 3.11091 Alpha virt. eigenvalues -- 3.13476 3.14739 3.17775 3.19720 3.20933 Alpha virt. eigenvalues -- 3.21994 3.22818 3.24792 3.25823 3.27408 Alpha virt. eigenvalues -- 3.28633 3.30333 3.30880 3.31509 3.32472 Alpha virt. eigenvalues -- 3.33584 3.35494 3.36880 3.40635 3.41071 Alpha virt. eigenvalues -- 3.42059 3.43171 3.44550 3.45099 3.47578 Alpha virt. eigenvalues -- 3.48640 3.48924 3.48934 3.51054 3.51554 Alpha virt. eigenvalues -- 3.52782 3.54711 3.56103 3.57317 3.59796 Alpha virt. eigenvalues -- 3.60947 3.62259 3.62646 3.64215 3.66893 Alpha virt. eigenvalues -- 3.67506 3.68420 3.69207 3.71825 3.72238 Alpha virt. eigenvalues -- 3.73054 3.74083 3.75157 3.76582 3.78307 Alpha virt. eigenvalues -- 3.80790 3.81985 3.82276 3.83883 3.84763 Alpha virt. eigenvalues -- 3.86025 3.87800 3.89509 3.90514 3.91300 Alpha virt. eigenvalues -- 3.91971 3.94166 3.95490 3.96782 3.97478 Alpha virt. eigenvalues -- 4.00385 4.01897 4.02529 4.03447 4.04504 Alpha virt. eigenvalues -- 4.05076 4.06986 4.09120 4.10125 4.11935 Alpha virt. eigenvalues -- 4.13440 4.15862 4.16250 4.17495 4.18604 Alpha virt. eigenvalues -- 4.20876 4.22557 4.23472 4.23789 4.24210 Alpha virt. eigenvalues -- 4.25957 4.27638 4.30185 4.31296 4.33177 Alpha virt. eigenvalues -- 4.34270 4.35746 4.37369 4.40342 4.40559 Alpha virt. eigenvalues -- 4.41728 4.42344 4.45436 4.46739 4.47630 Alpha virt. eigenvalues -- 4.48973 4.50324 4.51780 4.54512 4.55256 Alpha virt. eigenvalues -- 4.56010 4.58380 4.59259 4.60778 4.61119 Alpha virt. eigenvalues -- 4.61710 4.63351 4.65017 4.65625 4.67484 Alpha virt. eigenvalues -- 4.69096 4.70506 4.72023 4.72895 4.74912 Alpha virt. eigenvalues -- 4.78221 4.79225 4.80895 4.81778 4.83883 Alpha virt. eigenvalues -- 4.86058 4.87823 4.88551 4.92326 4.94361 Alpha virt. eigenvalues -- 4.95676 4.96532 4.96970 4.99231 5.01939 Alpha virt. eigenvalues -- 5.02918 5.04994 5.05972 5.08018 5.08565 Alpha virt. eigenvalues -- 5.10415 5.11713 5.12964 5.15846 5.16842 Alpha virt. eigenvalues -- 5.18241 5.18823 5.20974 5.23160 5.23702 Alpha virt. eigenvalues -- 5.24822 5.26983 5.28575 5.31090 5.32225 Alpha virt. eigenvalues -- 5.34190 5.38522 5.40746 5.41175 5.42751 Alpha virt. eigenvalues -- 5.45559 5.49559 5.50309 5.53295 5.54943 Alpha virt. eigenvalues -- 5.57321 5.59077 5.61172 5.63805 5.67935 Alpha virt. eigenvalues -- 5.69942 5.77571 5.78688 5.84395 5.86553 Alpha virt. eigenvalues -- 5.91870 5.92982 5.93574 5.95021 5.97503 Alpha virt. eigenvalues -- 5.98079 5.99815 6.04178 6.06305 6.14636 Alpha virt. eigenvalues -- 6.19515 6.28120 6.32130 6.33882 6.39069 Alpha virt. eigenvalues -- 6.40367 6.43475 6.46506 6.48171 6.51181 Alpha virt. eigenvalues -- 6.54502 6.56219 6.58102 6.60152 6.60205 Alpha virt. eigenvalues -- 6.63931 6.65364 6.67644 6.68636 6.71691 Alpha virt. eigenvalues -- 6.76304 6.79460 6.81171 6.84883 6.87718 Alpha virt. eigenvalues -- 6.91358 6.93490 6.95095 6.97391 7.00215 Alpha virt. eigenvalues -- 7.00392 7.02803 7.03541 7.05792 7.07407 Alpha virt. eigenvalues -- 7.09834 7.11941 7.13855 7.18440 7.21096 Alpha virt. eigenvalues -- 7.27972 7.30747 7.35182 7.42683 7.44794 Alpha virt. eigenvalues -- 7.48901 7.57839 7.65003 7.69840 7.74686 Alpha virt. eigenvalues -- 7.76966 7.80514 8.08393 8.25840 8.31996 Alpha virt. eigenvalues -- 8.44219 14.91339 15.27068 15.67367 16.16717 Alpha virt. eigenvalues -- 16.64363 17.32355 17.73811 17.97668 20.07006 Beta occ. eigenvalues -- -19.33195 -19.31625 -19.30843 -19.30196 -10.35593 Beta occ. eigenvalues -- -10.35194 -10.30181 -10.29117 -10.28379 -1.24236 Beta occ. eigenvalues -- -1.22446 -1.05330 -1.01444 -0.89325 -0.85674 Beta occ. eigenvalues -- -0.77185 -0.72803 -0.67057 -0.64012 -0.61161 Beta occ. eigenvalues -- -0.60142 -0.55396 -0.54657 -0.53977 -0.53604 Beta occ. eigenvalues -- -0.51938 -0.48582 -0.47703 -0.46395 -0.46100 Beta occ. eigenvalues -- -0.45656 -0.43453 -0.40862 -0.39377 -0.38004 Beta occ. eigenvalues -- -0.35612 Beta virt. eigenvalues -- -0.01950 0.02981 0.03543 0.04152 0.04290 Beta virt. eigenvalues -- 0.05480 0.05642 0.05894 0.06353 0.06896 Beta virt. eigenvalues -- 0.07678 0.08593 0.09088 0.10247 0.10395 Beta virt. eigenvalues -- 0.10860 0.11388 0.11615 0.11996 0.12405 Beta virt. eigenvalues -- 0.12432 0.13343 0.13767 0.14557 0.14868 Beta virt. eigenvalues -- 0.15259 0.15576 0.15765 0.15876 0.16550 Beta virt. eigenvalues -- 0.17481 0.17528 0.19150 0.20618 0.21001 Beta virt. eigenvalues -- 0.21110 0.21362 0.21835 0.22612 0.22718 Beta virt. eigenvalues -- 0.23501 0.23887 0.23952 0.24201 0.24889 Beta virt. eigenvalues -- 0.25085 0.25570 0.26299 0.27218 0.27690 Beta virt. eigenvalues -- 0.28260 0.28726 0.29394 0.29591 0.30437 Beta virt. eigenvalues -- 0.31096 0.32038 0.32268 0.32800 0.33099 Beta virt. eigenvalues -- 0.33514 0.34144 0.34431 0.34953 0.35116 Beta virt. eigenvalues -- 0.35661 0.36568 0.37343 0.37520 0.37685 Beta virt. eigenvalues -- 0.37873 0.38470 0.39111 0.39455 0.40068 Beta virt. eigenvalues -- 0.40483 0.40574 0.41279 0.41720 0.42160 Beta virt. eigenvalues -- 0.42717 0.43378 0.43801 0.44265 0.44738 Beta virt. eigenvalues -- 0.45531 0.45689 0.45804 0.46705 0.46974 Beta virt. eigenvalues -- 0.47371 0.48070 0.48293 0.48408 0.50026 Beta virt. eigenvalues -- 0.50260 0.50583 0.51674 0.51978 0.52377 Beta virt. eigenvalues -- 0.52656 0.53154 0.53637 0.54088 0.54239 Beta virt. eigenvalues -- 0.54818 0.55220 0.55745 0.56013 0.56848 Beta virt. eigenvalues -- 0.57616 0.58321 0.58603 0.58902 0.59622 Beta virt. eigenvalues -- 0.60437 0.61180 0.62083 0.63410 0.63915 Beta virt. eigenvalues -- 0.64483 0.64889 0.65632 0.67260 0.67704 Beta virt. eigenvalues -- 0.67993 0.68813 0.70035 0.70568 0.71142 Beta virt. eigenvalues -- 0.72675 0.72846 0.73571 0.74643 0.75982 Beta virt. eigenvalues -- 0.76875 0.77367 0.77889 0.79097 0.79289 Beta virt. eigenvalues -- 0.80283 0.81228 0.81588 0.82280 0.82562 Beta virt. eigenvalues -- 0.83457 0.83802 0.84034 0.84537 0.85299 Beta virt. eigenvalues -- 0.86724 0.87256 0.88023 0.88664 0.89217 Beta virt. eigenvalues -- 0.89986 0.90253 0.90468 0.91103 0.91615 Beta virt. eigenvalues -- 0.92269 0.93228 0.94026 0.94425 0.95380 Beta virt. eigenvalues -- 0.95589 0.95882 0.96816 0.97155 0.97906 Beta virt. eigenvalues -- 0.98428 0.99300 0.99853 1.00171 1.01211 Beta virt. eigenvalues -- 1.01693 1.03180 1.03372 1.04179 1.04696 Beta virt. eigenvalues -- 1.05485 1.05788 1.05962 1.06924 1.07849 Beta virt. eigenvalues -- 1.08090 1.08630 1.09514 1.10006 1.11241 Beta virt. eigenvalues -- 1.11686 1.11998 1.12694 1.13238 1.14020 Beta virt. eigenvalues -- 1.14720 1.15969 1.16059 1.16418 1.17338 Beta virt. eigenvalues -- 1.19338 1.19565 1.20189 1.20674 1.21109 Beta virt. eigenvalues -- 1.21743 1.22206 1.22742 1.24327 1.24740 Beta virt. eigenvalues -- 1.25667 1.26420 1.27435 1.27742 1.28731 Beta virt. eigenvalues -- 1.29421 1.29796 1.31152 1.31459 1.32248 Beta virt. eigenvalues -- 1.32764 1.34360 1.35055 1.35472 1.37004 Beta virt. eigenvalues -- 1.37420 1.38072 1.39279 1.39726 1.40695 Beta virt. eigenvalues -- 1.41287 1.42435 1.43019 1.43455 1.44874 Beta virt. eigenvalues -- 1.45145 1.46490 1.46918 1.47588 1.48215 Beta virt. eigenvalues -- 1.49647 1.50922 1.51210 1.52174 1.52338 Beta virt. eigenvalues -- 1.53266 1.54478 1.54766 1.55178 1.55690 Beta virt. eigenvalues -- 1.56629 1.58076 1.58644 1.58720 1.59745 Beta virt. eigenvalues -- 1.59926 1.61117 1.61238 1.62566 1.62948 Beta virt. eigenvalues -- 1.63157 1.63964 1.64737 1.65476 1.65920 Beta virt. eigenvalues -- 1.66520 1.67072 1.67737 1.69526 1.70169 Beta virt. eigenvalues -- 1.71548 1.71893 1.72426 1.73516 1.73934 Beta virt. eigenvalues -- 1.75016 1.76533 1.77048 1.77651 1.78368 Beta virt. eigenvalues -- 1.79741 1.79961 1.81932 1.82633 1.83616 Beta virt. eigenvalues -- 1.85011 1.85290 1.86640 1.87314 1.88592 Beta virt. eigenvalues -- 1.89661 1.90515 1.90878 1.91667 1.92126 Beta virt. eigenvalues -- 1.92765 1.94412 1.95428 1.96356 1.97408 Beta virt. eigenvalues -- 1.98872 1.99733 2.01785 2.03371 2.04389 Beta virt. eigenvalues -- 2.04997 2.05879 2.07338 2.07869 2.09068 Beta virt. eigenvalues -- 2.09616 2.11924 2.12113 2.12653 2.13842 Beta virt. eigenvalues -- 2.14714 2.15198 2.16943 2.18226 2.18982 Beta virt. eigenvalues -- 2.20214 2.21744 2.23461 2.25306 2.25719 Beta virt. eigenvalues -- 2.26235 2.27088 2.27790 2.28914 2.30278 Beta virt. eigenvalues -- 2.31677 2.32202 2.33937 2.34860 2.35837 Beta virt. eigenvalues -- 2.36976 2.39345 2.39569 2.41497 2.42349 Beta virt. eigenvalues -- 2.43683 2.45267 2.47443 2.49872 2.50395 Beta virt. eigenvalues -- 2.53295 2.53437 2.55861 2.56463 2.60050 Beta virt. eigenvalues -- 2.60727 2.61246 2.62594 2.66344 2.66924 Beta virt. eigenvalues -- 2.67876 2.69717 2.71594 2.73164 2.73359 Beta virt. eigenvalues -- 2.76099 2.76739 2.79236 2.80775 2.81174 Beta virt. eigenvalues -- 2.83539 2.86128 2.87720 2.88626 2.89440 Beta virt. eigenvalues -- 2.93176 2.94050 2.96317 2.98188 2.99161 Beta virt. eigenvalues -- 3.00880 3.03506 3.05072 3.06077 3.08407 Beta virt. eigenvalues -- 3.11448 3.13736 3.15188 3.18117 3.20102 Beta virt. eigenvalues -- 3.21397 3.22455 3.22999 3.25223 3.26211 Beta virt. eigenvalues -- 3.27733 3.29066 3.30619 3.31335 3.32101 Beta virt. eigenvalues -- 3.32739 3.33990 3.35864 3.37427 3.40830 Beta virt. eigenvalues -- 3.41494 3.42557 3.43725 3.44762 3.45398 Beta virt. eigenvalues -- 3.47751 3.48906 3.49141 3.49630 3.51240 Beta virt. eigenvalues -- 3.51983 3.52952 3.55209 3.56728 3.57758 Beta virt. eigenvalues -- 3.60251 3.61355 3.62556 3.62904 3.64681 Beta virt. eigenvalues -- 3.67669 3.68003 3.69030 3.69579 3.72368 Beta virt. eigenvalues -- 3.72675 3.73699 3.74638 3.75496 3.76909 Beta virt. eigenvalues -- 3.78597 3.81161 3.82207 3.82789 3.84298 Beta virt. eigenvalues -- 3.85225 3.86477 3.88285 3.89781 3.90832 Beta virt. eigenvalues -- 3.91918 3.92539 3.94475 3.95749 3.97586 Beta virt. eigenvalues -- 3.97786 4.01180 4.02079 4.02802 4.03629 Beta virt. eigenvalues -- 4.04619 4.05370 4.07902 4.09486 4.10393 Beta virt. eigenvalues -- 4.12293 4.13796 4.16246 4.16536 4.18016 Beta virt. eigenvalues -- 4.18729 4.21306 4.22818 4.23929 4.24341 Beta virt. eigenvalues -- 4.24840 4.26202 4.28104 4.30578 4.31571 Beta virt. eigenvalues -- 4.33338 4.34864 4.36028 4.38084 4.40538 Beta virt. eigenvalues -- 4.40969 4.41886 4.42678 4.45723 4.46962 Beta virt. eigenvalues -- 4.48141 4.49463 4.50516 4.52042 4.54690 Beta virt. eigenvalues -- 4.55495 4.56296 4.58582 4.59453 4.61141 Beta virt. eigenvalues -- 4.61313 4.61829 4.63751 4.65183 4.65839 Beta virt. eigenvalues -- 4.67859 4.69374 4.70786 4.72222 4.73051 Beta virt. eigenvalues -- 4.75102 4.78428 4.79404 4.81026 4.81969 Beta virt. eigenvalues -- 4.84089 4.86284 4.88091 4.88733 4.92530 Beta virt. eigenvalues -- 4.94501 4.95843 4.96663 4.97099 4.99330 Beta virt. eigenvalues -- 5.02184 5.03099 5.05235 5.06104 5.08333 Beta virt. eigenvalues -- 5.08659 5.10503 5.11873 5.13232 5.15976 Beta virt. eigenvalues -- 5.16989 5.18416 5.19048 5.21151 5.23304 Beta virt. eigenvalues -- 5.23871 5.25006 5.27130 5.28767 5.31195 Beta virt. eigenvalues -- 5.32340 5.34285 5.38818 5.40977 5.41420 Beta virt. eigenvalues -- 5.42941 5.45869 5.49801 5.50482 5.53498 Beta virt. eigenvalues -- 5.55164 5.57725 5.59353 5.61369 5.63989 Beta virt. eigenvalues -- 5.68143 5.70241 5.77750 5.78820 5.84526 Beta virt. eigenvalues -- 5.86639 5.91934 5.93110 5.93682 5.95152 Beta virt. eigenvalues -- 5.97648 5.98243 5.99966 6.04385 6.06572 Beta virt. eigenvalues -- 6.14891 6.19708 6.28490 6.32310 6.34166 Beta virt. eigenvalues -- 6.39555 6.40600 6.43733 6.46996 6.48406 Beta virt. eigenvalues -- 6.51621 6.54593 6.56306 6.58379 6.60334 Beta virt. eigenvalues -- 6.60900 6.64172 6.65418 6.67707 6.68831 Beta virt. eigenvalues -- 6.71939 6.76438 6.79615 6.81737 6.85385 Beta virt. eigenvalues -- 6.88020 6.91892 6.93627 6.95645 6.97837 Beta virt. eigenvalues -- 7.00396 7.01057 7.02928 7.04002 7.06796 Beta virt. eigenvalues -- 7.07855 7.10076 7.12322 7.14444 7.18930 Beta virt. eigenvalues -- 7.21177 7.28671 7.30884 7.35827 7.42878 Beta virt. eigenvalues -- 7.44933 7.49386 7.58432 7.65272 7.70188 Beta virt. eigenvalues -- 7.74819 7.77361 7.80703 8.09014 8.25902 Beta virt. eigenvalues -- 8.32974 8.44275 14.91746 15.27213 15.67572 Beta virt. eigenvalues -- 16.17162 16.65218 17.32712 17.73923 17.97724 Beta virt. eigenvalues -- 20.07415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.253676 0.354660 0.479495 0.383205 -0.318011 -0.156365 2 H 0.354660 0.354932 -0.007462 -0.006955 0.022201 -0.000971 3 H 0.479495 -0.007462 0.397709 -0.005294 -0.069178 -0.036728 4 H 0.383205 -0.006955 -0.005294 0.392960 -0.000782 -0.002241 5 C -0.318011 0.022201 -0.069178 -0.000782 5.853746 0.385991 6 H -0.156365 -0.000971 -0.036728 -0.002241 0.385991 0.618546 7 C 0.117987 -0.003791 0.000126 -0.071823 -0.387094 -0.102510 8 H 0.000507 0.000473 -0.001037 -0.000499 0.016180 0.009787 9 C -0.068349 0.010658 -0.002894 -0.001866 -0.003654 0.031485 10 H -0.006501 0.001046 -0.000118 -0.001035 0.000719 -0.000578 11 H -0.001775 0.001725 0.000335 0.000463 0.000587 -0.000528 12 C -0.013035 -0.000490 0.000322 -0.002217 -0.024104 -0.004488 13 H 0.002140 -0.000104 0.000261 0.000144 -0.000912 -0.003427 14 H -0.000339 -0.000147 -0.000047 0.000054 -0.000440 -0.000536 15 H -0.000395 0.000172 0.000103 -0.000508 -0.003769 -0.002407 16 O 0.107644 -0.006549 0.017203 0.008263 -0.099393 -0.104076 17 O -0.009346 0.001769 -0.002748 -0.002668 -0.047044 -0.038275 18 H 0.001965 0.000320 -0.000290 0.001636 -0.012110 0.001019 19 O 0.027833 -0.015340 0.002088 0.037332 0.110264 0.016006 20 O -0.000898 0.000786 -0.000698 -0.003207 -0.065974 0.001130 7 8 9 10 11 12 1 C 0.117987 0.000507 -0.068349 -0.006501 -0.001775 -0.013035 2 H -0.003791 0.000473 0.010658 0.001046 0.001725 -0.000490 3 H 0.000126 -0.001037 -0.002894 -0.000118 0.000335 0.000322 4 H -0.071823 -0.000499 -0.001866 -0.001035 0.000463 -0.002217 5 C -0.387094 0.016180 -0.003654 0.000719 0.000587 -0.024104 6 H -0.102510 0.009787 0.031485 -0.000578 -0.000528 -0.004488 7 C 7.101817 -0.000216 -0.407395 -0.160050 -0.058443 -0.038056 8 H -0.000216 0.530587 0.002173 0.000393 0.001027 -0.006833 9 C -0.407395 0.002173 5.714114 0.491900 0.431738 0.066292 10 H -0.160050 0.000393 0.491900 0.431126 0.003095 -0.029021 11 H -0.058443 0.001027 0.431738 0.003095 0.399518 -0.024670 12 C -0.038056 -0.006833 0.066292 -0.029021 -0.024670 5.786561 13 H -0.040315 -0.005805 0.053793 0.003733 -0.006238 0.330153 14 H 0.014285 0.000515 -0.055518 -0.006256 0.000536 0.455551 15 H -0.032618 -0.004153 0.040336 0.003853 0.000561 0.360409 16 O 0.047952 0.015797 -0.003204 0.000326 0.001630 0.005687 17 O 0.011473 0.146791 -0.003817 0.000436 -0.000690 -0.007070 18 H 0.026869 -0.004653 -0.010692 -0.000949 0.000422 0.001640 19 O -0.843996 0.024694 0.133670 0.019476 0.001964 0.042621 20 O -0.038752 -0.043811 -0.013418 -0.006987 0.002920 0.009684 13 14 15 16 17 18 1 C 0.002140 -0.000339 -0.000395 0.107644 -0.009346 0.001965 2 H -0.000104 -0.000147 0.000172 -0.006549 0.001769 0.000320 3 H 0.000261 -0.000047 0.000103 0.017203 -0.002748 -0.000290 4 H 0.000144 0.000054 -0.000508 0.008263 -0.002668 0.001636 5 C -0.000912 -0.000440 -0.003769 -0.099393 -0.047044 -0.012110 6 H -0.003427 -0.000536 -0.002407 -0.104076 -0.038275 0.001019 7 C -0.040315 0.014285 -0.032618 0.047952 0.011473 0.026869 8 H -0.005805 0.000515 -0.004153 0.015797 0.146791 -0.004653 9 C 0.053793 -0.055518 0.040336 -0.003204 -0.003817 -0.010692 10 H 0.003733 -0.006256 0.003853 0.000326 0.000436 -0.000949 11 H -0.006238 0.000536 0.000561 0.001630 -0.000690 0.000422 12 C 0.330153 0.455551 0.360409 0.005687 -0.007070 0.001640 13 H 0.373311 -0.026060 0.016478 -0.002918 0.005324 -0.000389 14 H -0.026060 0.423398 -0.016418 0.000047 0.001534 -0.000092 15 H 0.016478 -0.016418 0.362355 0.000606 -0.001232 0.001375 16 O -0.002918 0.000047 0.000606 8.742452 -0.219393 0.001000 17 O 0.005324 0.001534 -0.001232 -0.219393 8.618258 0.004663 18 H -0.000389 -0.000092 0.001375 0.001000 0.004663 0.590021 19 O 0.008180 -0.002259 0.014034 -0.034241 -0.000493 0.027283 20 O -0.000742 0.000269 -0.003978 0.001076 -0.015099 0.193486 19 20 1 C 0.027833 -0.000898 2 H -0.015340 0.000786 3 H 0.002088 -0.000698 4 H 0.037332 -0.003207 5 C 0.110264 -0.065974 6 H 0.016006 0.001130 7 C -0.843996 -0.038752 8 H 0.024694 -0.043811 9 C 0.133670 -0.013418 10 H 0.019476 -0.006987 11 H 0.001964 0.002920 12 C 0.042621 0.009684 13 H 0.008180 -0.000742 14 H -0.002259 0.000269 15 H 0.014034 -0.003978 16 O -0.034241 0.001076 17 O -0.000493 -0.015099 18 H 0.027283 0.193486 19 O 9.437320 -0.248695 20 O -0.248695 8.545240 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.047754 -0.002693 0.009339 -0.008364 -0.020095 -0.007507 2 H -0.002693 -0.001169 -0.000415 0.003653 0.008106 0.003499 3 H 0.009339 -0.000415 0.005836 -0.003491 -0.007011 -0.000853 4 H -0.008364 0.003653 -0.003491 0.006098 0.014649 0.000650 5 C -0.020095 0.008106 -0.007011 0.014649 -0.016632 0.019989 6 H -0.007507 0.003499 -0.000853 0.000650 0.019989 0.004335 7 C 0.048350 -0.014523 0.006437 -0.016639 -0.101544 -0.040524 8 H -0.000037 0.000037 -0.000004 0.000239 0.003900 0.000326 9 C -0.006101 0.002678 -0.001501 0.003210 0.034583 0.010148 10 H -0.000248 0.000122 -0.000107 0.000512 0.003552 0.002152 11 H -0.000803 0.000129 -0.000042 0.000217 0.002935 0.002064 12 C -0.001001 -0.000182 0.000065 -0.000791 -0.005967 -0.001912 13 H 0.000216 -0.000074 0.000026 -0.000054 -0.001164 -0.000288 14 H -0.000136 -0.000007 -0.000008 -0.000022 0.000136 -0.000056 15 H -0.000022 -0.000035 0.000029 -0.000175 -0.002081 -0.000500 16 O -0.003320 0.000030 -0.000842 -0.001054 -0.005316 -0.002100 17 O 0.000381 -0.000037 0.000021 -0.000190 -0.000191 -0.000554 18 H 0.000389 -0.000045 0.000119 -0.000308 -0.001299 0.000060 19 O -0.003621 0.002570 -0.000351 0.004575 0.025343 0.000339 20 O 0.000788 -0.000458 0.000452 -0.005344 -0.026601 -0.002719 7 8 9 10 11 12 1 C 0.048350 -0.000037 -0.006101 -0.000248 -0.000803 -0.001001 2 H -0.014523 0.000037 0.002678 0.000122 0.000129 -0.000182 3 H 0.006437 -0.000004 -0.001501 -0.000107 -0.000042 0.000065 4 H -0.016639 0.000239 0.003210 0.000512 0.000217 -0.000791 5 C -0.101544 0.003900 0.034583 0.003552 0.002935 -0.005967 6 H -0.040524 0.000326 0.010148 0.002152 0.002064 -0.001912 7 C 1.117796 0.005300 -0.118017 -0.006883 -0.027220 -0.000180 8 H 0.005300 0.000262 0.001863 0.000358 -0.000120 -0.000915 9 C -0.118017 0.001863 -0.023386 0.015629 0.013004 -0.001817 10 H -0.006883 0.000358 0.015629 0.013926 0.003048 -0.007009 11 H -0.027220 -0.000120 0.013004 0.003048 0.002765 -0.000806 12 C -0.000180 -0.000915 -0.001817 -0.007009 -0.000806 0.067318 13 H -0.002904 -0.000366 -0.001968 -0.002555 0.000837 0.000620 14 H -0.001973 0.000014 0.003087 0.000925 -0.000108 0.004462 15 H -0.006057 -0.000804 -0.002138 -0.003529 -0.001046 -0.000711 16 O 0.004981 -0.000592 -0.003267 -0.000182 -0.000133 0.001005 17 O -0.001353 -0.000564 -0.001034 -0.000270 -0.000218 0.000426 18 H -0.003570 -0.000293 0.000985 -0.000062 -0.000005 0.000306 19 O -0.006775 0.002927 0.016113 0.000298 0.001839 -0.004514 20 O -0.004050 -0.005548 -0.014326 -0.005455 -0.000349 0.009947 13 14 15 16 17 18 1 C 0.000216 -0.000136 -0.000022 -0.003320 0.000381 0.000389 2 H -0.000074 -0.000007 -0.000035 0.000030 -0.000037 -0.000045 3 H 0.000026 -0.000008 0.000029 -0.000842 0.000021 0.000119 4 H -0.000054 -0.000022 -0.000175 -0.001054 -0.000190 -0.000308 5 C -0.001164 0.000136 -0.002081 -0.005316 -0.000191 -0.001299 6 H -0.000288 -0.000056 -0.000500 -0.002100 -0.000554 0.000060 7 C -0.002904 -0.001973 -0.006057 0.004981 -0.001353 -0.003570 8 H -0.000366 0.000014 -0.000804 -0.000592 -0.000564 -0.000293 9 C -0.001968 0.003087 -0.002138 -0.003267 -0.001034 0.000985 10 H -0.002555 0.000925 -0.003529 -0.000182 -0.000270 -0.000062 11 H 0.000837 -0.000108 -0.001046 -0.000133 -0.000218 -0.000005 12 C 0.000620 0.004462 -0.000711 0.001005 0.000426 0.000306 13 H -0.001398 0.000801 0.003842 -0.000131 0.000749 0.000041 14 H 0.000801 -0.001018 -0.001892 0.000042 0.000056 -0.000016 15 H 0.003842 -0.001892 0.005669 0.000143 0.000393 0.000034 16 O -0.000131 0.000042 0.000143 0.023969 0.000470 0.000755 17 O 0.000749 0.000056 0.000393 0.000470 0.003701 -0.000098 18 H 0.000041 -0.000016 0.000034 0.000755 -0.000098 -0.024753 19 O 0.000149 0.000280 -0.003456 -0.001793 -0.001799 -0.008733 20 O 0.000998 -0.000041 0.005248 0.003468 0.001382 0.023366 19 20 1 C -0.003621 0.000788 2 H 0.002570 -0.000458 3 H -0.000351 0.000452 4 H 0.004575 -0.005344 5 C 0.025343 -0.026601 6 H 0.000339 -0.002719 7 C -0.006775 -0.004050 8 H 0.002927 -0.005548 9 C 0.016113 -0.014326 10 H 0.000298 -0.005455 11 H 0.001839 -0.000349 12 C -0.004514 0.009947 13 H 0.000149 0.000998 14 H 0.000280 -0.000041 15 H -0.003456 0.005248 16 O -0.001793 0.003468 17 O -0.001799 0.001382 18 H -0.008733 0.023366 19 O 0.068013 -0.149798 20 O -0.149798 0.424027 Mulliken charges and spin densities: 1 2 1 C -1.154098 0.053269 2 H 0.293067 0.001190 3 H 0.228853 0.007700 4 H 0.275037 -0.002628 5 C 0.642776 -0.074708 6 H 0.389166 -0.013452 7 C 0.864552 0.830654 8 H 0.318084 0.005982 9 C -0.405353 -0.072254 10 H 0.255390 0.014222 11 H 0.245826 -0.004011 12 C -0.908935 0.058343 13 H 0.293392 -0.002622 14 H 0.211922 0.004528 15 H 0.265197 -0.007088 16 O -0.479911 0.016132 17 O -0.442371 0.001274 18 H 0.177477 -0.013128 19 O -0.757741 -0.058392 20 O -0.312331 0.254988 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.357141 0.059531 5 C 1.031942 -0.088159 7 C 0.864552 0.830654 9 C 0.095863 -0.062043 12 C -0.138423 0.053161 16 O -0.479911 0.016132 17 O -0.124287 0.007256 19 O -0.757741 -0.058392 20 O -0.134854 0.241860 Electronic spatial extent (au): = 1235.8455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4357 Y= 1.9809 Z= 0.3551 Tot= 2.0591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5199 YY= -51.9743 ZZ= -58.9881 XY= -0.2388 XZ= -4.7636 YZ= -3.1012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3075 YY= 2.8532 ZZ= -4.1606 XY= -0.2388 XZ= -4.7636 YZ= -3.1012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6558 YYY= -15.6928 ZZZ= 4.2438 XYY= -4.4962 XXY= 1.4604 XXZ= 4.7665 XZZ= -5.0777 YZZ= -0.6067 YYZ= 4.2138 XYZ= 8.0646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -759.0457 YYYY= -437.9757 ZZZZ= -359.7244 XXXY= 3.4244 XXXZ= 5.5503 YYYX= 10.4753 YYYZ= -7.3652 ZZZX= -2.6715 ZZZY= -11.9527 XXYY= -201.6156 XXZZ= -184.0566 YYZZ= -136.5477 XXYZ= -8.2296 YYXZ= -9.5742 ZZXY= 6.1489 N-N= 5.162781655428D+02 E-N=-2.199801471525D+03 KE= 4.950926209892D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03007 33.79939 12.06046 11.27426 2 H(1) 0.00061 2.73113 0.97454 0.91101 3 H(1) 0.00325 14.51661 5.17989 4.84222 4 H(1) -0.00056 -2.49056 -0.88869 -0.83076 5 C(13) -0.02115 -23.77921 -8.48501 -7.93189 6 H(1) 0.00159 7.12779 2.54337 2.37757 7 C(13) 0.03759 42.25301 15.07692 14.09409 8 H(1) -0.00010 -0.46037 -0.16427 -0.15356 9 C(13) -0.01370 -15.39814 -5.49444 -5.13627 10 H(1) 0.00625 27.93485 9.96785 9.31806 11 H(1) 0.00267 11.91453 4.25140 3.97426 12 C(13) 0.05260 59.12809 21.09837 19.72301 13 H(1) -0.00075 -3.36605 -1.20109 -1.12279 14 H(1) 0.00324 14.47535 5.16516 4.82846 15 H(1) -0.00074 -3.29635 -1.17622 -1.09955 16 O(17) 0.01861 -11.27870 -4.02452 -3.76217 17 O(17) 0.00087 -0.52933 -0.18888 -0.17656 18 H(1) -0.00447 -19.97818 -7.12871 -6.66400 19 O(17) 0.24446 -148.19208 -52.87862 -49.43156 20 O(17) 0.10266 -62.23127 -22.20566 -20.75812 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.034064 -0.013313 -0.020750 2 Atom 0.000270 0.007050 -0.007320 3 Atom 0.004440 -0.003624 -0.000816 4 Atom 0.007938 -0.005517 -0.002420 5 Atom 0.013554 -0.007704 -0.005850 6 Atom -0.003990 -0.005909 0.009899 7 Atom -0.372121 0.413001 -0.040880 8 Atom -0.008823 0.004629 0.004195 9 Atom 0.011751 -0.007024 -0.004727 10 Atom 0.011643 -0.003827 -0.007816 11 Atom -0.002006 0.003281 -0.001275 12 Atom 0.015302 -0.009733 -0.005569 13 Atom -0.001967 -0.005707 0.007674 14 Atom 0.005748 -0.002136 -0.003612 15 Atom 0.004628 0.002077 -0.006705 16 Atom 0.037119 -0.001834 -0.035285 17 Atom 0.009441 -0.003587 -0.005855 18 Atom 0.038112 -0.004986 -0.033126 19 Atom 0.326487 -0.337400 0.010914 20 Atom -0.554518 1.108966 -0.554448 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.022875 -0.013991 0.005755 2 Atom -0.007596 0.001292 0.001151 3 Atom -0.002398 0.003901 -0.000181 4 Atom -0.003072 -0.004983 -0.000484 5 Atom 0.005014 0.001675 0.000196 6 Atom -0.003532 0.010259 -0.003627 7 Atom -0.315888 -0.222074 0.641026 8 Atom 0.003320 0.003920 0.006237 9 Atom -0.000655 -0.016375 0.005372 10 Atom 0.008455 0.005045 0.001912 11 Atom 0.008812 -0.006952 -0.007946 12 Atom -0.036745 -0.040625 0.028353 13 Atom -0.000518 -0.005131 0.005900 14 Atom 0.003068 -0.005000 -0.000067 15 Atom -0.007381 -0.003219 -0.001733 16 Atom 0.051480 0.033681 0.025636 17 Atom -0.000742 0.008348 0.003454 18 Atom 0.019526 -0.022749 -0.008704 19 Atom 0.299330 -0.068421 -0.278135 20 Atom -0.177369 -0.015308 0.014623 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0241 -3.241 -1.156 -1.081 0.1808 -0.1357 0.9741 1 C(13) Bbb -0.0226 -3.026 -1.080 -1.009 0.3860 0.9207 0.0566 Bcc 0.0467 6.267 2.236 2.090 0.9046 -0.3658 -0.2188 Baa -0.0082 -4.353 -1.553 -1.452 -0.3617 -0.2486 0.8985 2 H(1) Bbb -0.0038 -2.040 -0.728 -0.680 0.7578 0.4830 0.4387 Bcc 0.0120 6.393 2.281 2.132 -0.5430 0.8396 0.0137 Baa -0.0046 -2.457 -0.877 -0.820 0.3774 0.8584 -0.3475 3 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 -0.3081 0.4703 0.8270 Bcc 0.0070 3.722 1.328 1.242 0.8733 -0.2051 0.4419 Baa -0.0069 -3.708 -1.323 -1.237 0.3209 0.8374 0.4424 4 H(1) Bbb -0.0034 -1.840 -0.656 -0.614 0.2206 -0.5203 0.8250 Bcc 0.0104 5.548 1.980 1.851 0.9211 -0.1671 -0.3517 Baa -0.0088 -1.186 -0.423 -0.396 -0.2224 0.9730 0.0610 5 C(13) Bbb -0.0060 -0.802 -0.286 -0.267 -0.0655 -0.0773 0.9949 Bcc 0.0148 1.988 0.709 0.663 0.9727 0.2173 0.0809 Baa -0.0101 -5.367 -1.915 -1.790 0.8420 0.4020 -0.3597 6 H(1) Bbb -0.0063 -3.386 -1.208 -1.129 -0.2679 0.8904 0.3680 Bcc 0.0164 8.753 3.123 2.920 0.4683 -0.2135 0.8574 Baa -0.4940 -66.294 -23.655 -22.113 -0.0790 -0.5935 0.8009 7 C(13) Bbb -0.4826 -64.759 -23.108 -21.601 0.9581 0.1766 0.2254 Bcc 0.9766 131.053 46.763 43.715 -0.2752 0.7852 0.5547 Baa -0.0101 -5.396 -1.925 -1.800 0.9693 -0.1299 -0.2089 8 H(1) Bbb -0.0018 -0.960 -0.343 -0.320 -0.0561 0.7100 -0.7020 Bcc 0.0119 6.356 2.268 2.120 0.2395 0.6921 0.6809 Baa -0.0167 -2.244 -0.801 -0.748 0.4476 -0.4100 0.7947 9 C(13) Bbb -0.0055 -0.740 -0.264 -0.247 0.3108 0.9046 0.2916 Bcc 0.0222 2.984 1.065 0.995 0.8385 -0.1165 -0.5324 Baa -0.0091 -4.833 -1.725 -1.612 -0.2668 0.0802 0.9604 10 H(1) Bbb -0.0075 -4.002 -1.428 -1.335 -0.3585 0.9168 -0.1761 Bcc 0.0166 8.835 3.153 2.947 0.8946 0.3913 0.2159 Baa -0.0090 -4.777 -1.705 -1.593 0.8449 -0.3407 0.4124 11 H(1) Bbb -0.0072 -3.861 -1.378 -1.288 -0.1029 0.6530 0.7503 Bcc 0.0162 8.638 3.082 2.881 0.5249 0.6764 -0.5167 Baa -0.0371 -4.976 -1.776 -1.660 0.6409 0.0684 0.7646 12 C(13) Bbb -0.0358 -4.804 -1.714 -1.602 0.3380 0.8692 -0.3610 Bcc 0.0729 9.780 3.490 3.262 0.6892 -0.4898 -0.5339 Baa -0.0083 -4.425 -1.579 -1.476 -0.2582 0.8763 -0.4068 13 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 0.9028 0.3687 0.2212 Bcc 0.0117 6.258 2.233 2.087 -0.3438 0.3101 0.8863 Baa -0.0062 -3.291 -1.174 -1.098 0.4352 -0.3170 0.8427 14 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 -0.1001 0.9132 0.3951 Bcc 0.0087 4.626 1.651 1.543 0.8948 0.2563 -0.3656 Baa -0.0091 -4.864 -1.736 -1.622 0.4051 0.3948 0.8246 15 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.4867 0.6704 -0.5601 Bcc 0.0110 5.842 2.085 1.949 0.7739 -0.6283 -0.0794 Baa -0.0501 3.628 1.295 1.210 -0.1837 -0.3008 0.9358 16 O(17) Bbb -0.0371 2.687 0.959 0.896 -0.6049 0.7850 0.1336 Bcc 0.0873 -6.315 -2.253 -2.107 0.7748 0.5415 0.3262 Baa -0.0111 0.805 0.287 0.268 -0.3546 -0.4182 0.8363 17 O(17) Bbb -0.0020 0.146 0.052 0.049 -0.2076 0.9073 0.3657 Bcc 0.0131 -0.951 -0.339 -0.317 0.9117 0.0439 0.4085 Baa -0.0400 -21.368 -7.625 -7.128 0.2559 0.0963 0.9619 18 H(1) Bbb -0.0125 -6.678 -2.383 -2.228 -0.3590 0.9333 0.0021 Bcc 0.0526 28.047 10.008 9.355 0.8976 0.3459 -0.2734 Baa -0.5550 40.156 14.329 13.395 -0.2669 0.8773 0.3989 19 O(17) Bbb 0.0518 -3.748 -1.338 -1.250 0.4737 -0.2410 0.8471 Bcc 0.5032 -36.408 -12.991 -12.144 0.8393 0.4151 -0.3512 Baa -0.5805 42.002 14.987 14.010 0.8794 0.0883 0.4678 20 O(17) Bbb -0.5474 39.606 14.133 13.211 -0.4644 -0.0575 0.8838 Bcc 1.1278 -81.608 -29.120 -27.222 -0.1049 0.9944 0.0096 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,1.8824555729,-1.6085963069,0.3202685006\H,1.4623048349,-2.60110784 26,0.4762570013\H,2.7843941955,-1.6988393993,-0.2829295457\H,2.1419848 899,-1.1865095459,1.2902195664\C,0.8659781704,-0.7239970183,-0.3884587 661\H,0.5898607274,-1.1620836603,-1.35194736\C,-0.3854940323,-0.545884 9117,0.4312644711\H,0.1774993688,1.767348293,-0.7128152472\C,-1.703451 3594,-1.0928893867,0.0050751325\H,-2.285828883,-1.3440102317,0.8925118 828\H,-1.5448976114,-2.0144730826,-0.5586599339\C,-2.4857148242,-0.090 7738267,-0.8588110536\H,-1.9247250442,0.1674402295,-1.7565761285\H,-3. 4439379554,-0.5146764047,-1.1581114198\H,-2.6758080376,0.8255365776,-0 .3009356698\O,1.5448913674,0.5017773789,-0.6278841269\O,0.6995052773,1 .3355345033,-1.4090043437\H,0.7329135743,1.7596078861,1.5001648138\O,- 0.3425501071,0.176916689,1.5350665626\O,-0.1910271241,1.6353860599,1.2 535376642\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8488173\S2=0.765 393\S2-1=0.\S2A=0.750102\RMSD=7.712e-09\RMSF=4.988e-03\Dipole=-0.20279 63,-0.7676371,0.1609641\Quadrupole=0.8360833,2.2666789,-3.1027622,-0.0 524865,3.6957529,2.0010188\PG=C01 [X(C5H11O4)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 4 days 3 hours 21 minutes 4.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:53:51 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-14-f096.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.8824555729,-1.6085963069,0.3202685006 H,0,1.4623048349,-2.6011078426,0.4762570013 H,0,2.7843941955,-1.6988393993,-0.2829295457 H,0,2.1419848899,-1.1865095459,1.2902195664 C,0,0.8659781704,-0.7239970183,-0.3884587661 H,0,0.5898607274,-1.1620836603,-1.35194736 C,0,-0.3854940323,-0.5458849117,0.4312644711 H,0,0.1774993688,1.767348293,-0.7128152472 C,0,-1.7034513594,-1.0928893867,0.0050751325 H,0,-2.285828883,-1.3440102317,0.8925118828 H,0,-1.5448976114,-2.0144730826,-0.5586599339 C,0,-2.4857148242,-0.0907738267,-0.8588110536 H,0,-1.9247250442,0.1674402295,-1.7565761285 H,0,-3.4439379554,-0.5146764047,-1.1581114198 H,0,-2.6758080376,0.8255365776,-0.3009356698 O,0,1.5448913674,0.5017773789,-0.6278841269 O,0,0.6995052773,1.3355345033,-1.4090043437 H,0,0.7329135743,1.7596078861,1.5001648138 O,0,-0.3425501071,0.176916689,1.5350665626 O,0,-0.1910271241,1.6353860599,1.2535376642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5225 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5066 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4215 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(7,19) 1.3201 calculate D2E/DX2 analytically ! ! R10 R(8,17) 0.9714 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.537 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4213 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9643 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4931 frozen, calculate D2E/DX2 analyt! ! A1 A(2,1,3) 108.8695 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5154 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7933 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1529 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0793 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3936 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2343 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 111.715 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.1026 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.4765 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.515 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.7315 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 122.411 calculate D2E/DX2 analytically ! ! A14 A(5,7,19) 119.5147 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 117.9816 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 108.9193 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 109.2234 calculate D2E/DX2 analytically ! ! A18 A(7,9,12) 111.8253 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.6536 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.6118 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.5122 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.8269 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.3823 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.4474 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.5782 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 108.2041 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.3237 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.3207 calculate D2E/DX2 analytically ! ! A29 A(8,17,16) 100.7499 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 112.3633 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 100.0693 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.1019 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 61.5859 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -175.8471 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.7341 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -178.5781 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -56.0112 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.6967 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -58.0089 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 64.5581 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,9) -113.4677 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,19) 70.107 calculate D2E/DX2 analytically ! ! D12 D(6,5,7,9) 8.2399 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,19) -168.1854 calculate D2E/DX2 analytically ! ! D14 D(16,5,7,9) 128.4384 calculate D2E/DX2 analytically ! ! D15 D(16,5,7,19) -47.9869 calculate D2E/DX2 analytically ! ! D16 D(1,5,16,17) 174.2407 calculate D2E/DX2 analytically ! ! D17 D(6,5,16,17) 56.3256 calculate D2E/DX2 analytically ! ! D18 D(7,5,16,17) -63.8508 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 149.0856 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 31.7612 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -89.6173 calculate D2E/DX2 analytically ! ! D22 D(19,7,9,10) -34.437 calculate D2E/DX2 analytically ! ! D23 D(19,7,9,11) -151.7614 calculate D2E/DX2 analytically ! ! D24 D(19,7,9,12) 86.8602 calculate D2E/DX2 analytically ! ! D25 D(5,7,19,20) 71.2379 calculate D2E/DX2 analytically ! ! D26 D(9,7,19,20) -105.3449 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,13) 59.6008 calculate D2E/DX2 analytically ! ! D28 D(7,9,12,14) 179.9306 calculate D2E/DX2 analytically ! ! D29 D(7,9,12,15) -60.3031 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,13) -179.5033 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,14) -59.1735 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,15) 60.5928 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,13) -61.6106 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,14) 58.7192 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,15) 178.4855 calculate D2E/DX2 analytically ! ! D36 D(5,16,17,8) 86.7623 calculate D2E/DX2 analytically ! ! D37 D(7,19,20,18) -105.872 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 6 0 1.882456 -1.608596 0.320269 2 1 0 1.462305 -2.601108 0.476257 3 1 0 2.784394 -1.698839 -0.282930 4 1 0 2.141985 -1.186510 1.290220 5 6 0 0.865978 -0.723997 -0.388459 6 1 0 0.589861 -1.162084 -1.351947 7 6 0 -0.385494 -0.545885 0.431264 8 1 0 0.177499 1.767348 -0.712815 9 6 0 -1.703451 -1.092889 0.005075 10 1 0 -2.285829 -1.344010 0.892512 11 1 0 -1.544898 -2.014473 -0.558660 12 6 0 -2.485715 -0.090774 -0.858811 13 1 0 -1.924725 0.167440 -1.756576 14 1 0 -3.443938 -0.514676 -1.158111 15 1 0 -2.675808 0.825537 -0.300936 16 8 0 1.544891 0.501777 -0.627884 17 8 0 0.699505 1.335535 -1.409004 18 1 0 0.732914 1.759608 1.500165 19 8 0 -0.342550 0.176917 1.535067 20 8 0 -0.191027 1.635386 1.253538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089008 0.000000 3 H 1.088800 1.771545 0.000000 4 H 1.089182 1.767933 1.774815 0.000000 5 C 1.522510 2.151019 2.154478 2.158720 0.000000 6 H 2.160204 2.484810 2.499377 3.064430 1.093833 7 C 2.507044 2.764114 3.447835 2.745242 1.506603 8 H 3.920604 4.706169 4.358344 4.073896 2.604997 9 C 3.636486 3.538184 4.537717 4.055581 2.625437 10 H 4.215693 3.975182 5.216774 4.448428 3.458206 11 H 3.561461 3.233954 4.349531 4.206778 2.739821 12 C 4.772308 4.865290 5.539997 5.218676 3.443261 13 H 4.686386 4.911453 5.275456 5.258733 3.233331 14 H 5.634957 5.576341 6.400024 6.135814 4.383099 15 H 5.204677 5.428618 6.015530 5.458135 3.866906 16 O 2.338080 3.294517 2.549132 2.624110 1.421538 17 O 3.613539 4.430940 3.849965 3.965761 2.304538 18 H 3.749454 4.538308 4.398733 3.272486 3.122963 19 O 3.100716 3.477930 4.074476 2.844608 2.443795 20 O 3.961533 4.613627 4.725561 3.661610 3.062695 6 7 8 9 10 6 H 0.000000 7 C 2.123879 0.000000 8 H 3.026566 2.641387 0.000000 9 C 2.665629 1.489249 3.497757 0.000000 10 H 3.652436 2.112114 4.280843 1.090765 0.000000 11 H 2.431680 2.116818 4.158436 1.091903 1.761931 12 C 3.293942 2.506461 3.250637 1.537033 2.162796 13 H 2.873065 2.768522 2.840509 2.177340 3.071245 14 H 4.090017 3.446907 4.303572 2.171780 2.496811 15 H 3.964827 2.768113 3.032823 2.172436 2.506658 16 O 2.050557 2.438397 1.865112 3.673599 4.515856 17 O 2.500675 2.846674 0.971408 3.697440 4.624841 18 H 4.085497 2.776451 2.281628 4.038305 4.372013 19 O 3.316197 1.320101 2.802302 2.409426 2.549986 20 O 3.901817 2.339208 2.004936 3.359996 3.659964 11 12 13 14 15 11 H 0.000000 12 C 2.162371 0.000000 13 H 2.517939 1.089663 0.000000 14 H 2.493007 1.089709 1.769591 0.000000 15 H 3.067741 1.089488 1.765249 1.766620 0.000000 16 O 3.985361 4.080469 3.663873 5.118861 4.245706 17 O 4.121041 3.533086 2.893412 4.544706 3.588963 18 H 4.865272 4.398664 4.494931 5.448384 3.966842 19 O 3.260601 3.224200 3.652161 4.165347 3.039030 20 O 4.294007 3.564721 3.771122 4.584784 3.040786 16 17 18 19 20 16 O 0.000000 17 O 1.421259 0.000000 18 H 2.601930 2.940105 0.000000 19 O 2.889001 3.331040 1.913832 0.000000 20 O 2.799684 2.823489 0.964325 1.493101 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 6 0 -1.962297 1.529080 0.221584 2 1 0 -1.581909 2.541023 0.352791 3 1 0 -2.855841 1.566533 -0.399432 4 1 0 -2.223674 1.128248 1.200018 5 6 0 -0.901205 0.661305 -0.441052 6 1 0 -0.623960 1.078942 -1.413259 7 6 0 0.340883 0.555963 0.405102 8 1 0 -0.115608 -1.811497 -0.673636 9 6 0 1.645312 1.138234 -0.015952 10 1 0 2.201822 1.438709 0.872744 11 1 0 1.463173 2.035083 -0.611552 12 6 0 2.479538 0.139449 -0.833857 13 1 0 1.944847 -0.167635 -1.732284 14 1 0 3.426768 0.589292 -1.130270 15 1 0 2.693102 -0.751138 -0.243746 16 8 0 -1.530025 -0.595922 -0.652559 17 8 0 -0.640438 -1.421589 -1.392077 18 1 0 -0.711041 -1.755049 1.528204 19 8 0 0.304558 -0.132920 1.530618 20 8 0 0.212022 -1.604157 1.293453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7823438 1.3167448 1.2204322 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 516.2904660802 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 = 516.2781655428 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.81D-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-14-f096.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 = 0.7654 S= 0.5077 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) = -497.848817325 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7654 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7654, after 0.7501 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 0.89287415D+02 **** Warning!!: The largest beta MO coefficient is 0.88937082D+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= 7.58D+01 1.71D+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= 9.58D+00 3.19D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.05D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-02 1.67D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.67D-04 2.50D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-06 2.51D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.28D-08 1.82D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.85D-10 2.29D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.92D-12 1.84D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.18D-14 1.59D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.87D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 85.84 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 -- -19.33182 -19.31675 -19.31536 -19.30202 -10.36167 Alpha occ. eigenvalues -- -10.35529 -10.30139 -10.29183 -10.28491 -1.24752 Alpha occ. eigenvalues -- -1.23072 -1.06880 -1.01583 -0.90038 -0.85966 Alpha occ. eigenvalues -- -0.78238 -0.73070 -0.68262 -0.64234 -0.62244 Alpha occ. eigenvalues -- -0.60913 -0.55827 -0.55510 -0.54206 -0.53780 Alpha occ. eigenvalues -- -0.52953 -0.48900 -0.48443 -0.46936 -0.46560 Alpha occ. eigenvalues -- -0.46011 -0.43677 -0.41596 -0.39861 -0.38072 Alpha occ. eigenvalues -- -0.35919 -0.28841 Alpha virt. eigenvalues -- 0.02860 0.03339 0.03803 0.04058 0.05105 Alpha virt. eigenvalues -- 0.05435 0.05757 0.05910 0.06662 0.07026 Alpha virt. eigenvalues -- 0.07610 0.08459 0.10123 0.10276 0.10671 Alpha virt. eigenvalues -- 0.11211 0.11435 0.11937 0.12105 0.12342 Alpha virt. eigenvalues -- 0.13126 0.13496 0.14449 0.14708 0.15117 Alpha virt. eigenvalues -- 0.15413 0.15607 0.15747 0.16404 0.17182 Alpha virt. eigenvalues -- 0.17408 0.19019 0.20379 0.20790 0.20890 Alpha virt. eigenvalues -- 0.21136 0.21603 0.22434 0.22574 0.23347 Alpha virt. eigenvalues -- 0.23510 0.23724 0.24098 0.24684 0.25007 Alpha virt. eigenvalues -- 0.25368 0.26126 0.27130 0.27356 0.28059 Alpha virt. eigenvalues -- 0.28578 0.29152 0.29365 0.30278 0.30951 Alpha virt. eigenvalues -- 0.31894 0.32024 0.32589 0.32983 0.33379 Alpha virt. eigenvalues -- 0.33873 0.34158 0.34754 0.34992 0.35335 Alpha virt. eigenvalues -- 0.36089 0.37066 0.37362 0.37503 0.37753 Alpha virt. eigenvalues -- 0.38306 0.38955 0.39282 0.39934 0.40269 Alpha virt. eigenvalues -- 0.40412 0.41139 0.41527 0.42007 0.42605 Alpha virt. eigenvalues -- 0.43204 0.43674 0.44130 0.44612 0.45263 Alpha virt. eigenvalues -- 0.45481 0.45586 0.46508 0.46831 0.47192 Alpha virt. eigenvalues -- 0.47875 0.48176 0.48183 0.49805 0.50179 Alpha virt. eigenvalues -- 0.50437 0.51579 0.51689 0.52268 0.52453 Alpha virt. eigenvalues -- 0.53076 0.53549 0.53866 0.54177 0.54637 Alpha virt. eigenvalues -- 0.55127 0.55652 0.55926 0.56710 0.57531 Alpha virt. eigenvalues -- 0.58235 0.58410 0.58822 0.59516 0.60255 Alpha virt. eigenvalues -- 0.61007 0.62017 0.63318 0.63899 0.64349 Alpha virt. eigenvalues -- 0.64759 0.65522 0.67048 0.67622 0.67800 Alpha virt. eigenvalues -- 0.68632 0.69973 0.70462 0.70937 0.72624 Alpha virt. eigenvalues -- 0.72693 0.73444 0.74501 0.75890 0.76758 Alpha virt. eigenvalues -- 0.77301 0.77761 0.78986 0.79107 0.80206 Alpha virt. eigenvalues -- 0.81051 0.81462 0.82212 0.82442 0.83321 Alpha virt. eigenvalues -- 0.83707 0.83914 0.84439 0.85189 0.86648 Alpha virt. eigenvalues -- 0.87162 0.87940 0.88561 0.89120 0.89942 Alpha virt. eigenvalues -- 0.90191 0.90357 0.90970 0.91497 0.92156 Alpha virt. eigenvalues -- 0.93064 0.93979 0.94378 0.95308 0.95475 Alpha virt. eigenvalues -- 0.95742 0.96721 0.97131 0.97767 0.98273 Alpha virt. eigenvalues -- 0.99156 0.99800 1.00077 1.01141 1.01601 Alpha virt. eigenvalues -- 1.03008 1.03326 1.04105 1.04680 1.05422 Alpha virt. eigenvalues -- 1.05653 1.05899 1.06858 1.07799 1.08056 Alpha virt. eigenvalues -- 1.08571 1.09504 1.09954 1.11027 1.11536 Alpha virt. eigenvalues -- 1.11953 1.12622 1.13145 1.13895 1.14692 Alpha virt. eigenvalues -- 1.15850 1.15970 1.16343 1.17282 1.19258 Alpha virt. eigenvalues -- 1.19505 1.20035 1.20594 1.21025 1.21649 Alpha virt. eigenvalues -- 1.22059 1.22671 1.24250 1.24703 1.25548 Alpha virt. eigenvalues -- 1.26399 1.27379 1.27706 1.28559 1.29224 Alpha virt. eigenvalues -- 1.29688 1.31088 1.31425 1.32158 1.32667 Alpha virt. eigenvalues -- 1.34253 1.34880 1.35411 1.36930 1.37347 Alpha virt. eigenvalues -- 1.37736 1.39188 1.39615 1.40648 1.41190 Alpha virt. eigenvalues -- 1.42383 1.42887 1.43299 1.44757 1.45081 Alpha virt. eigenvalues -- 1.46406 1.46892 1.47524 1.48066 1.49490 Alpha virt. eigenvalues -- 1.50813 1.51084 1.52111 1.52226 1.53185 Alpha virt. eigenvalues -- 1.54349 1.54713 1.55078 1.55595 1.56555 Alpha virt. eigenvalues -- 1.57943 1.58460 1.58644 1.59597 1.59860 Alpha virt. eigenvalues -- 1.61038 1.61130 1.62359 1.62825 1.63049 Alpha virt. eigenvalues -- 1.63763 1.64621 1.65350 1.65789 1.66375 Alpha virt. eigenvalues -- 1.66917 1.67643 1.69414 1.70028 1.71439 Alpha virt. eigenvalues -- 1.71730 1.72043 1.73135 1.73613 1.74930 Alpha virt. eigenvalues -- 1.76402 1.76841 1.77511 1.78072 1.79601 Alpha virt. eigenvalues -- 1.79853 1.81751 1.82460 1.83511 1.84844 Alpha virt. eigenvalues -- 1.85136 1.86446 1.87160 1.88475 1.89460 Alpha virt. eigenvalues -- 1.90367 1.90679 1.91423 1.92036 1.92488 Alpha virt. eigenvalues -- 1.94280 1.95320 1.96207 1.97288 1.98670 Alpha virt. eigenvalues -- 1.99399 2.01440 2.03227 2.04221 2.04866 Alpha virt. eigenvalues -- 2.05777 2.06991 2.07769 2.08872 2.09497 Alpha virt. eigenvalues -- 2.11796 2.12053 2.12489 2.13632 2.14596 Alpha virt. eigenvalues -- 2.15144 2.16759 2.18029 2.18664 2.20010 Alpha virt. eigenvalues -- 2.21517 2.23319 2.25131 2.25556 2.25942 Alpha virt. eigenvalues -- 2.26932 2.27643 2.28755 2.30153 2.31537 Alpha virt. eigenvalues -- 2.32102 2.33709 2.34407 2.35659 2.36625 Alpha virt. eigenvalues -- 2.39135 2.39404 2.41128 2.42132 2.43493 Alpha virt. eigenvalues -- 2.44884 2.47220 2.49587 2.50216 2.52976 Alpha virt. eigenvalues -- 2.53279 2.55550 2.56273 2.59852 2.60509 Alpha virt. eigenvalues -- 2.61089 2.62399 2.66155 2.66760 2.67744 Alpha virt. eigenvalues -- 2.69395 2.71385 2.72877 2.73142 2.75990 Alpha virt. eigenvalues -- 2.76341 2.79136 2.80668 2.81030 2.83207 Alpha virt. eigenvalues -- 2.85897 2.87449 2.88255 2.89284 2.93033 Alpha virt. eigenvalues -- 2.93700 2.96042 2.97911 2.98958 3.00505 Alpha virt. eigenvalues -- 3.03223 3.04704 3.05882 3.08203 3.11091 Alpha virt. eigenvalues -- 3.13476 3.14739 3.17775 3.19720 3.20933 Alpha virt. eigenvalues -- 3.21994 3.22818 3.24792 3.25823 3.27408 Alpha virt. eigenvalues -- 3.28633 3.30333 3.30880 3.31509 3.32472 Alpha virt. eigenvalues -- 3.33584 3.35494 3.36880 3.40635 3.41071 Alpha virt. eigenvalues -- 3.42059 3.43171 3.44550 3.45099 3.47578 Alpha virt. eigenvalues -- 3.48640 3.48924 3.48934 3.51054 3.51554 Alpha virt. eigenvalues -- 3.52782 3.54711 3.56103 3.57317 3.59796 Alpha virt. eigenvalues -- 3.60947 3.62259 3.62646 3.64215 3.66893 Alpha virt. eigenvalues -- 3.67506 3.68420 3.69207 3.71825 3.72238 Alpha virt. eigenvalues -- 3.73054 3.74083 3.75157 3.76582 3.78307 Alpha virt. eigenvalues -- 3.80790 3.81985 3.82276 3.83883 3.84763 Alpha virt. eigenvalues -- 3.86025 3.87800 3.89509 3.90514 3.91300 Alpha virt. eigenvalues -- 3.91971 3.94166 3.95490 3.96782 3.97478 Alpha virt. eigenvalues -- 4.00385 4.01897 4.02529 4.03447 4.04504 Alpha virt. eigenvalues -- 4.05076 4.06986 4.09120 4.10125 4.11935 Alpha virt. eigenvalues -- 4.13440 4.15862 4.16250 4.17495 4.18604 Alpha virt. eigenvalues -- 4.20876 4.22557 4.23472 4.23789 4.24210 Alpha virt. eigenvalues -- 4.25957 4.27638 4.30185 4.31296 4.33177 Alpha virt. eigenvalues -- 4.34270 4.35746 4.37369 4.40342 4.40559 Alpha virt. eigenvalues -- 4.41728 4.42344 4.45436 4.46739 4.47630 Alpha virt. eigenvalues -- 4.48973 4.50324 4.51780 4.54512 4.55256 Alpha virt. eigenvalues -- 4.56010 4.58380 4.59259 4.60778 4.61119 Alpha virt. eigenvalues -- 4.61710 4.63351 4.65017 4.65625 4.67484 Alpha virt. eigenvalues -- 4.69096 4.70506 4.72023 4.72895 4.74912 Alpha virt. eigenvalues -- 4.78221 4.79225 4.80895 4.81778 4.83883 Alpha virt. eigenvalues -- 4.86058 4.87823 4.88551 4.92326 4.94361 Alpha virt. eigenvalues -- 4.95676 4.96532 4.96970 4.99231 5.01939 Alpha virt. eigenvalues -- 5.02918 5.04994 5.05972 5.08018 5.08565 Alpha virt. eigenvalues -- 5.10415 5.11713 5.12964 5.15846 5.16842 Alpha virt. eigenvalues -- 5.18241 5.18823 5.20974 5.23160 5.23702 Alpha virt. eigenvalues -- 5.24822 5.26983 5.28575 5.31090 5.32225 Alpha virt. eigenvalues -- 5.34190 5.38522 5.40746 5.41175 5.42751 Alpha virt. eigenvalues -- 5.45560 5.49559 5.50309 5.53295 5.54943 Alpha virt. eigenvalues -- 5.57321 5.59077 5.61172 5.63805 5.67935 Alpha virt. eigenvalues -- 5.69942 5.77571 5.78688 5.84395 5.86553 Alpha virt. eigenvalues -- 5.91870 5.92982 5.93574 5.95021 5.97503 Alpha virt. eigenvalues -- 5.98079 5.99815 6.04178 6.06305 6.14636 Alpha virt. eigenvalues -- 6.19515 6.28120 6.32130 6.33882 6.39069 Alpha virt. eigenvalues -- 6.40367 6.43475 6.46506 6.48171 6.51181 Alpha virt. eigenvalues -- 6.54502 6.56219 6.58102 6.60152 6.60205 Alpha virt. eigenvalues -- 6.63931 6.65364 6.67644 6.68636 6.71691 Alpha virt. eigenvalues -- 6.76304 6.79460 6.81171 6.84883 6.87718 Alpha virt. eigenvalues -- 6.91358 6.93490 6.95095 6.97391 7.00215 Alpha virt. eigenvalues -- 7.00393 7.02803 7.03541 7.05792 7.07407 Alpha virt. eigenvalues -- 7.09834 7.11941 7.13855 7.18440 7.21096 Alpha virt. eigenvalues -- 7.27972 7.30747 7.35182 7.42683 7.44794 Alpha virt. eigenvalues -- 7.48901 7.57840 7.65003 7.69840 7.74686 Alpha virt. eigenvalues -- 7.76966 7.80514 8.08393 8.25840 8.31996 Alpha virt. eigenvalues -- 8.44219 14.91339 15.27068 15.67367 16.16717 Alpha virt. eigenvalues -- 16.64363 17.32355 17.73811 17.97668 20.07006 Beta occ. eigenvalues -- -19.33195 -19.31625 -19.30843 -19.30196 -10.35593 Beta occ. eigenvalues -- -10.35194 -10.30181 -10.29117 -10.28379 -1.24236 Beta occ. eigenvalues -- -1.22446 -1.05330 -1.01444 -0.89325 -0.85674 Beta occ. eigenvalues -- -0.77185 -0.72803 -0.67057 -0.64012 -0.61161 Beta occ. eigenvalues -- -0.60142 -0.55396 -0.54657 -0.53977 -0.53604 Beta occ. eigenvalues -- -0.51938 -0.48582 -0.47703 -0.46395 -0.46100 Beta occ. eigenvalues -- -0.45656 -0.43453 -0.40862 -0.39377 -0.38004 Beta occ. eigenvalues -- -0.35612 Beta virt. eigenvalues -- -0.01950 0.02981 0.03543 0.04152 0.04290 Beta virt. eigenvalues -- 0.05480 0.05642 0.05894 0.06353 0.06896 Beta virt. eigenvalues -- 0.07678 0.08593 0.09088 0.10247 0.10395 Beta virt. eigenvalues -- 0.10860 0.11388 0.11615 0.11996 0.12405 Beta virt. eigenvalues -- 0.12432 0.13343 0.13767 0.14557 0.14868 Beta virt. eigenvalues -- 0.15259 0.15576 0.15765 0.15876 0.16550 Beta virt. eigenvalues -- 0.17481 0.17528 0.19150 0.20618 0.21001 Beta virt. eigenvalues -- 0.21110 0.21362 0.21835 0.22612 0.22718 Beta virt. eigenvalues -- 0.23501 0.23887 0.23952 0.24201 0.24889 Beta virt. eigenvalues -- 0.25085 0.25570 0.26299 0.27218 0.27690 Beta virt. eigenvalues -- 0.28260 0.28726 0.29394 0.29591 0.30437 Beta virt. eigenvalues -- 0.31096 0.32038 0.32268 0.32800 0.33099 Beta virt. eigenvalues -- 0.33514 0.34144 0.34431 0.34953 0.35116 Beta virt. eigenvalues -- 0.35661 0.36568 0.37343 0.37520 0.37685 Beta virt. eigenvalues -- 0.37873 0.38470 0.39111 0.39455 0.40068 Beta virt. eigenvalues -- 0.40483 0.40574 0.41279 0.41720 0.42160 Beta virt. eigenvalues -- 0.42717 0.43378 0.43801 0.44265 0.44738 Beta virt. eigenvalues -- 0.45531 0.45689 0.45804 0.46705 0.46974 Beta virt. eigenvalues -- 0.47371 0.48070 0.48293 0.48408 0.50026 Beta virt. eigenvalues -- 0.50260 0.50583 0.51674 0.51978 0.52377 Beta virt. eigenvalues -- 0.52656 0.53154 0.53637 0.54088 0.54239 Beta virt. eigenvalues -- 0.54818 0.55220 0.55745 0.56013 0.56848 Beta virt. eigenvalues -- 0.57616 0.58321 0.58603 0.58902 0.59622 Beta virt. eigenvalues -- 0.60437 0.61180 0.62083 0.63410 0.63915 Beta virt. eigenvalues -- 0.64483 0.64889 0.65632 0.67260 0.67704 Beta virt. eigenvalues -- 0.67993 0.68813 0.70035 0.70568 0.71142 Beta virt. eigenvalues -- 0.72675 0.72846 0.73571 0.74643 0.75982 Beta virt. eigenvalues -- 0.76875 0.77367 0.77889 0.79097 0.79289 Beta virt. eigenvalues -- 0.80283 0.81228 0.81588 0.82280 0.82562 Beta virt. eigenvalues -- 0.83457 0.83802 0.84034 0.84537 0.85299 Beta virt. eigenvalues -- 0.86724 0.87256 0.88023 0.88664 0.89217 Beta virt. eigenvalues -- 0.89986 0.90253 0.90468 0.91103 0.91615 Beta virt. eigenvalues -- 0.92269 0.93228 0.94026 0.94425 0.95380 Beta virt. eigenvalues -- 0.95589 0.95882 0.96816 0.97155 0.97906 Beta virt. eigenvalues -- 0.98428 0.99300 0.99853 1.00171 1.01211 Beta virt. eigenvalues -- 1.01693 1.03180 1.03372 1.04179 1.04696 Beta virt. eigenvalues -- 1.05485 1.05788 1.05962 1.06924 1.07849 Beta virt. eigenvalues -- 1.08090 1.08630 1.09514 1.10006 1.11241 Beta virt. eigenvalues -- 1.11686 1.11998 1.12694 1.13238 1.14020 Beta virt. eigenvalues -- 1.14720 1.15969 1.16059 1.16418 1.17338 Beta virt. eigenvalues -- 1.19338 1.19565 1.20189 1.20674 1.21109 Beta virt. eigenvalues -- 1.21743 1.22206 1.22742 1.24327 1.24740 Beta virt. eigenvalues -- 1.25667 1.26420 1.27435 1.27742 1.28731 Beta virt. eigenvalues -- 1.29421 1.29796 1.31152 1.31459 1.32248 Beta virt. eigenvalues -- 1.32764 1.34360 1.35055 1.35472 1.37004 Beta virt. eigenvalues -- 1.37420 1.38072 1.39279 1.39726 1.40695 Beta virt. eigenvalues -- 1.41287 1.42435 1.43019 1.43455 1.44874 Beta virt. eigenvalues -- 1.45145 1.46490 1.46918 1.47588 1.48215 Beta virt. eigenvalues -- 1.49647 1.50922 1.51210 1.52174 1.52338 Beta virt. eigenvalues -- 1.53266 1.54478 1.54766 1.55178 1.55690 Beta virt. eigenvalues -- 1.56629 1.58076 1.58644 1.58720 1.59745 Beta virt. eigenvalues -- 1.59926 1.61117 1.61238 1.62566 1.62948 Beta virt. eigenvalues -- 1.63157 1.63964 1.64737 1.65476 1.65920 Beta virt. eigenvalues -- 1.66520 1.67072 1.67737 1.69526 1.70169 Beta virt. eigenvalues -- 1.71548 1.71893 1.72426 1.73516 1.73934 Beta virt. eigenvalues -- 1.75016 1.76533 1.77048 1.77651 1.78368 Beta virt. eigenvalues -- 1.79741 1.79961 1.81932 1.82633 1.83616 Beta virt. eigenvalues -- 1.85011 1.85290 1.86640 1.87314 1.88592 Beta virt. eigenvalues -- 1.89661 1.90515 1.90878 1.91667 1.92126 Beta virt. eigenvalues -- 1.92765 1.94412 1.95428 1.96356 1.97408 Beta virt. eigenvalues -- 1.98872 1.99733 2.01785 2.03371 2.04389 Beta virt. eigenvalues -- 2.04997 2.05879 2.07338 2.07869 2.09068 Beta virt. eigenvalues -- 2.09616 2.11924 2.12113 2.12653 2.13842 Beta virt. eigenvalues -- 2.14714 2.15198 2.16943 2.18226 2.18982 Beta virt. eigenvalues -- 2.20214 2.21744 2.23461 2.25306 2.25719 Beta virt. eigenvalues -- 2.26235 2.27088 2.27790 2.28914 2.30278 Beta virt. eigenvalues -- 2.31677 2.32202 2.33937 2.34860 2.35837 Beta virt. eigenvalues -- 2.36976 2.39345 2.39569 2.41497 2.42349 Beta virt. eigenvalues -- 2.43683 2.45267 2.47443 2.49872 2.50395 Beta virt. eigenvalues -- 2.53295 2.53437 2.55861 2.56463 2.60050 Beta virt. eigenvalues -- 2.60727 2.61246 2.62594 2.66344 2.66924 Beta virt. eigenvalues -- 2.67876 2.69717 2.71594 2.73164 2.73359 Beta virt. eigenvalues -- 2.76099 2.76739 2.79236 2.80775 2.81174 Beta virt. eigenvalues -- 2.83539 2.86128 2.87720 2.88626 2.89440 Beta virt. eigenvalues -- 2.93176 2.94050 2.96317 2.98188 2.99161 Beta virt. eigenvalues -- 3.00880 3.03506 3.05072 3.06077 3.08407 Beta virt. eigenvalues -- 3.11448 3.13736 3.15188 3.18117 3.20102 Beta virt. eigenvalues -- 3.21397 3.22455 3.22999 3.25223 3.26211 Beta virt. eigenvalues -- 3.27733 3.29066 3.30619 3.31335 3.32101 Beta virt. eigenvalues -- 3.32739 3.33990 3.35864 3.37427 3.40830 Beta virt. eigenvalues -- 3.41494 3.42557 3.43725 3.44762 3.45398 Beta virt. eigenvalues -- 3.47751 3.48906 3.49141 3.49630 3.51240 Beta virt. eigenvalues -- 3.51983 3.52952 3.55209 3.56728 3.57758 Beta virt. eigenvalues -- 3.60251 3.61355 3.62556 3.62904 3.64681 Beta virt. eigenvalues -- 3.67669 3.68003 3.69030 3.69579 3.72368 Beta virt. eigenvalues -- 3.72675 3.73699 3.74638 3.75496 3.76909 Beta virt. eigenvalues -- 3.78597 3.81161 3.82207 3.82789 3.84298 Beta virt. eigenvalues -- 3.85225 3.86477 3.88285 3.89781 3.90833 Beta virt. eigenvalues -- 3.91918 3.92539 3.94475 3.95749 3.97586 Beta virt. eigenvalues -- 3.97786 4.01180 4.02079 4.02802 4.03629 Beta virt. eigenvalues -- 4.04619 4.05370 4.07902 4.09486 4.10393 Beta virt. eigenvalues -- 4.12293 4.13796 4.16246 4.16536 4.18016 Beta virt. eigenvalues -- 4.18729 4.21306 4.22818 4.23929 4.24341 Beta virt. eigenvalues -- 4.24840 4.26202 4.28104 4.30578 4.31571 Beta virt. eigenvalues -- 4.33338 4.34864 4.36028 4.38084 4.40538 Beta virt. eigenvalues -- 4.40969 4.41886 4.42678 4.45723 4.46962 Beta virt. eigenvalues -- 4.48141 4.49463 4.50516 4.52042 4.54690 Beta virt. eigenvalues -- 4.55495 4.56296 4.58582 4.59453 4.61141 Beta virt. eigenvalues -- 4.61313 4.61829 4.63751 4.65183 4.65839 Beta virt. eigenvalues -- 4.67859 4.69374 4.70786 4.72222 4.73051 Beta virt. eigenvalues -- 4.75102 4.78428 4.79404 4.81026 4.81969 Beta virt. eigenvalues -- 4.84089 4.86284 4.88091 4.88733 4.92530 Beta virt. eigenvalues -- 4.94501 4.95843 4.96663 4.97099 4.99330 Beta virt. eigenvalues -- 5.02184 5.03099 5.05235 5.06104 5.08333 Beta virt. eigenvalues -- 5.08659 5.10503 5.11873 5.13232 5.15976 Beta virt. eigenvalues -- 5.16989 5.18416 5.19048 5.21151 5.23304 Beta virt. eigenvalues -- 5.23871 5.25006 5.27130 5.28767 5.31195 Beta virt. eigenvalues -- 5.32340 5.34285 5.38818 5.40977 5.41420 Beta virt. eigenvalues -- 5.42941 5.45869 5.49801 5.50482 5.53498 Beta virt. eigenvalues -- 5.55164 5.57725 5.59353 5.61369 5.63989 Beta virt. eigenvalues -- 5.68143 5.70241 5.77750 5.78820 5.84526 Beta virt. eigenvalues -- 5.86639 5.91934 5.93110 5.93682 5.95152 Beta virt. eigenvalues -- 5.97648 5.98243 5.99966 6.04385 6.06572 Beta virt. eigenvalues -- 6.14891 6.19708 6.28490 6.32310 6.34166 Beta virt. eigenvalues -- 6.39555 6.40600 6.43733 6.46996 6.48406 Beta virt. eigenvalues -- 6.51621 6.54593 6.56306 6.58379 6.60334 Beta virt. eigenvalues -- 6.60900 6.64172 6.65418 6.67707 6.68831 Beta virt. eigenvalues -- 6.71939 6.76438 6.79615 6.81737 6.85385 Beta virt. eigenvalues -- 6.88020 6.91892 6.93627 6.95645 6.97837 Beta virt. eigenvalues -- 7.00396 7.01057 7.02928 7.04002 7.06796 Beta virt. eigenvalues -- 7.07855 7.10076 7.12322 7.14444 7.18930 Beta virt. eigenvalues -- 7.21177 7.28671 7.30884 7.35827 7.42878 Beta virt. eigenvalues -- 7.44933 7.49386 7.58432 7.65272 7.70188 Beta virt. eigenvalues -- 7.74819 7.77361 7.80703 8.09014 8.25902 Beta virt. eigenvalues -- 8.32974 8.44275 14.91746 15.27213 15.67572 Beta virt. eigenvalues -- 16.17162 16.65218 17.32712 17.73923 17.97724 Beta virt. eigenvalues -- 20.07415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.253675 0.354660 0.479495 0.383205 -0.318011 -0.156365 2 H 0.354660 0.354932 -0.007462 -0.006955 0.022201 -0.000971 3 H 0.479495 -0.007462 0.397709 -0.005294 -0.069178 -0.036728 4 H 0.383205 -0.006955 -0.005294 0.392960 -0.000782 -0.002241 5 C -0.318011 0.022201 -0.069178 -0.000782 5.853746 0.385991 6 H -0.156365 -0.000971 -0.036728 -0.002241 0.385991 0.618546 7 C 0.117988 -0.003791 0.000126 -0.071823 -0.387094 -0.102510 8 H 0.000507 0.000473 -0.001037 -0.000499 0.016180 0.009787 9 C -0.068349 0.010658 -0.002894 -0.001866 -0.003654 0.031485 10 H -0.006501 0.001046 -0.000118 -0.001035 0.000719 -0.000578 11 H -0.001775 0.001725 0.000335 0.000463 0.000587 -0.000528 12 C -0.013035 -0.000490 0.000322 -0.002217 -0.024104 -0.004488 13 H 0.002140 -0.000104 0.000261 0.000144 -0.000912 -0.003427 14 H -0.000339 -0.000147 -0.000047 0.000054 -0.000440 -0.000536 15 H -0.000395 0.000172 0.000103 -0.000508 -0.003769 -0.002407 16 O 0.107644 -0.006549 0.017203 0.008263 -0.099393 -0.104076 17 O -0.009346 0.001769 -0.002748 -0.002668 -0.047044 -0.038275 18 H 0.001965 0.000320 -0.000290 0.001636 -0.012110 0.001019 19 O 0.027833 -0.015340 0.002088 0.037332 0.110264 0.016006 20 O -0.000898 0.000786 -0.000698 -0.003207 -0.065974 0.001130 7 8 9 10 11 12 1 C 0.117988 0.000507 -0.068349 -0.006501 -0.001775 -0.013035 2 H -0.003791 0.000473 0.010658 0.001046 0.001725 -0.000490 3 H 0.000126 -0.001037 -0.002894 -0.000118 0.000335 0.000322 4 H -0.071823 -0.000499 -0.001866 -0.001035 0.000463 -0.002217 5 C -0.387094 0.016180 -0.003654 0.000719 0.000587 -0.024104 6 H -0.102510 0.009787 0.031485 -0.000578 -0.000528 -0.004488 7 C 7.101817 -0.000216 -0.407395 -0.160050 -0.058443 -0.038056 8 H -0.000216 0.530587 0.002173 0.000393 0.001027 -0.006833 9 C -0.407395 0.002173 5.714113 0.491900 0.431738 0.066292 10 H -0.160050 0.000393 0.491900 0.431127 0.003095 -0.029021 11 H -0.058443 0.001027 0.431738 0.003095 0.399518 -0.024670 12 C -0.038056 -0.006833 0.066292 -0.029021 -0.024670 5.786560 13 H -0.040315 -0.005805 0.053793 0.003733 -0.006238 0.330154 14 H 0.014285 0.000515 -0.055518 -0.006256 0.000536 0.455551 15 H -0.032618 -0.004153 0.040336 0.003853 0.000561 0.360409 16 O 0.047952 0.015797 -0.003204 0.000326 0.001630 0.005687 17 O 0.011473 0.146791 -0.003817 0.000436 -0.000690 -0.007070 18 H 0.026869 -0.004653 -0.010692 -0.000949 0.000422 0.001640 19 O -0.843996 0.024694 0.133670 0.019476 0.001964 0.042621 20 O -0.038752 -0.043811 -0.013418 -0.006987 0.002920 0.009684 13 14 15 16 17 18 1 C 0.002140 -0.000339 -0.000395 0.107644 -0.009346 0.001965 2 H -0.000104 -0.000147 0.000172 -0.006549 0.001769 0.000320 3 H 0.000261 -0.000047 0.000103 0.017203 -0.002748 -0.000290 4 H 0.000144 0.000054 -0.000508 0.008263 -0.002668 0.001636 5 C -0.000912 -0.000440 -0.003769 -0.099393 -0.047044 -0.012110 6 H -0.003427 -0.000536 -0.002407 -0.104076 -0.038275 0.001019 7 C -0.040315 0.014285 -0.032618 0.047952 0.011473 0.026869 8 H -0.005805 0.000515 -0.004153 0.015797 0.146791 -0.004653 9 C 0.053793 -0.055518 0.040336 -0.003204 -0.003817 -0.010692 10 H 0.003733 -0.006256 0.003853 0.000326 0.000436 -0.000949 11 H -0.006238 0.000536 0.000561 0.001630 -0.000690 0.000422 12 C 0.330154 0.455551 0.360409 0.005687 -0.007070 0.001640 13 H 0.373311 -0.026060 0.016478 -0.002918 0.005324 -0.000389 14 H -0.026060 0.423398 -0.016418 0.000047 0.001534 -0.000092 15 H 0.016478 -0.016418 0.362355 0.000606 -0.001232 0.001375 16 O -0.002918 0.000047 0.000606 8.742452 -0.219393 0.001000 17 O 0.005324 0.001534 -0.001232 -0.219393 8.618258 0.004663 18 H -0.000389 -0.000092 0.001375 0.001000 0.004663 0.590021 19 O 0.008180 -0.002259 0.014034 -0.034241 -0.000493 0.027283 20 O -0.000742 0.000269 -0.003978 0.001076 -0.015099 0.193486 19 20 1 C 0.027833 -0.000898 2 H -0.015340 0.000786 3 H 0.002088 -0.000698 4 H 0.037332 -0.003207 5 C 0.110264 -0.065974 6 H 0.016006 0.001130 7 C -0.843996 -0.038752 8 H 0.024694 -0.043811 9 C 0.133670 -0.013418 10 H 0.019476 -0.006987 11 H 0.001964 0.002920 12 C 0.042621 0.009684 13 H 0.008180 -0.000742 14 H -0.002259 0.000269 15 H 0.014034 -0.003978 16 O -0.034241 0.001076 17 O -0.000493 -0.015099 18 H 0.027283 0.193486 19 O 9.437320 -0.248695 20 O -0.248695 8.545240 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.047754 -0.002693 0.009339 -0.008364 -0.020095 -0.007507 2 H -0.002693 -0.001169 -0.000415 0.003653 0.008106 0.003499 3 H 0.009339 -0.000415 0.005836 -0.003491 -0.007011 -0.000853 4 H -0.008364 0.003653 -0.003491 0.006098 0.014649 0.000650 5 C -0.020095 0.008106 -0.007011 0.014649 -0.016632 0.019989 6 H -0.007507 0.003499 -0.000853 0.000650 0.019989 0.004335 7 C 0.048350 -0.014523 0.006437 -0.016639 -0.101544 -0.040524 8 H -0.000037 0.000037 -0.000004 0.000239 0.003900 0.000326 9 C -0.006101 0.002678 -0.001501 0.003210 0.034583 0.010148 10 H -0.000248 0.000122 -0.000107 0.000512 0.003552 0.002152 11 H -0.000803 0.000129 -0.000042 0.000217 0.002935 0.002064 12 C -0.001001 -0.000182 0.000065 -0.000791 -0.005967 -0.001912 13 H 0.000216 -0.000074 0.000026 -0.000054 -0.001164 -0.000288 14 H -0.000136 -0.000007 -0.000008 -0.000022 0.000136 -0.000056 15 H -0.000022 -0.000035 0.000029 -0.000175 -0.002081 -0.000500 16 O -0.003320 0.000030 -0.000842 -0.001054 -0.005316 -0.002100 17 O 0.000381 -0.000037 0.000021 -0.000190 -0.000191 -0.000554 18 H 0.000389 -0.000045 0.000119 -0.000308 -0.001299 0.000060 19 O -0.003621 0.002570 -0.000351 0.004575 0.025343 0.000339 20 O 0.000788 -0.000458 0.000452 -0.005344 -0.026602 -0.002719 7 8 9 10 11 12 1 C 0.048350 -0.000037 -0.006101 -0.000248 -0.000803 -0.001001 2 H -0.014523 0.000037 0.002678 0.000122 0.000129 -0.000182 3 H 0.006437 -0.000004 -0.001501 -0.000107 -0.000042 0.000065 4 H -0.016639 0.000239 0.003210 0.000512 0.000217 -0.000791 5 C -0.101544 0.003900 0.034583 0.003552 0.002935 -0.005967 6 H -0.040524 0.000326 0.010148 0.002152 0.002064 -0.001912 7 C 1.117796 0.005300 -0.118017 -0.006883 -0.027220 -0.000180 8 H 0.005300 0.000263 0.001863 0.000358 -0.000120 -0.000915 9 C -0.118017 0.001863 -0.023385 0.015629 0.013004 -0.001817 10 H -0.006883 0.000358 0.015629 0.013926 0.003048 -0.007009 11 H -0.027220 -0.000120 0.013004 0.003048 0.002765 -0.000806 12 C -0.000180 -0.000915 -0.001817 -0.007009 -0.000806 0.067318 13 H -0.002903 -0.000366 -0.001968 -0.002555 0.000837 0.000620 14 H -0.001973 0.000014 0.003087 0.000925 -0.000108 0.004462 15 H -0.006057 -0.000804 -0.002138 -0.003529 -0.001046 -0.000711 16 O 0.004981 -0.000592 -0.003267 -0.000182 -0.000133 0.001005 17 O -0.001353 -0.000564 -0.001034 -0.000270 -0.000218 0.000426 18 H -0.003570 -0.000293 0.000985 -0.000062 -0.000005 0.000306 19 O -0.006775 0.002927 0.016113 0.000298 0.001839 -0.004514 20 O -0.004050 -0.005548 -0.014326 -0.005455 -0.000349 0.009947 13 14 15 16 17 18 1 C 0.000216 -0.000136 -0.000022 -0.003320 0.000381 0.000389 2 H -0.000074 -0.000007 -0.000035 0.000030 -0.000037 -0.000045 3 H 0.000026 -0.000008 0.000029 -0.000842 0.000021 0.000119 4 H -0.000054 -0.000022 -0.000175 -0.001054 -0.000190 -0.000308 5 C -0.001164 0.000136 -0.002081 -0.005316 -0.000191 -0.001299 6 H -0.000288 -0.000056 -0.000500 -0.002100 -0.000554 0.000060 7 C -0.002903 -0.001973 -0.006057 0.004981 -0.001353 -0.003570 8 H -0.000366 0.000014 -0.000804 -0.000592 -0.000564 -0.000293 9 C -0.001968 0.003087 -0.002138 -0.003267 -0.001034 0.000985 10 H -0.002555 0.000925 -0.003529 -0.000182 -0.000270 -0.000062 11 H 0.000837 -0.000108 -0.001046 -0.000133 -0.000218 -0.000005 12 C 0.000620 0.004462 -0.000711 0.001005 0.000426 0.000306 13 H -0.001398 0.000801 0.003842 -0.000131 0.000749 0.000041 14 H 0.000801 -0.001018 -0.001892 0.000042 0.000056 -0.000016 15 H 0.003842 -0.001892 0.005669 0.000143 0.000393 0.000034 16 O -0.000131 0.000042 0.000143 0.023969 0.000470 0.000755 17 O 0.000749 0.000056 0.000393 0.000470 0.003701 -0.000098 18 H 0.000041 -0.000016 0.000034 0.000755 -0.000098 -0.024753 19 O 0.000149 0.000280 -0.003456 -0.001793 -0.001799 -0.008733 20 O 0.000998 -0.000041 0.005248 0.003468 0.001382 0.023366 19 20 1 C -0.003621 0.000788 2 H 0.002570 -0.000458 3 H -0.000351 0.000452 4 H 0.004575 -0.005344 5 C 0.025343 -0.026602 6 H 0.000339 -0.002719 7 C -0.006775 -0.004050 8 H 0.002927 -0.005548 9 C 0.016113 -0.014326 10 H 0.000298 -0.005455 11 H 0.001839 -0.000349 12 C -0.004514 0.009947 13 H 0.000149 0.000998 14 H 0.000280 -0.000041 15 H -0.003456 0.005248 16 O -0.001793 0.003468 17 O -0.001799 0.001382 18 H -0.008733 0.023366 19 O 0.068012 -0.149798 20 O -0.149798 0.424028 Mulliken charges and spin densities: 1 2 1 C -1.154097 0.053269 2 H 0.293067 0.001190 3 H 0.228853 0.007700 4 H 0.275037 -0.002628 5 C 0.642776 -0.074708 6 H 0.389166 -0.013452 7 C 0.864552 0.830654 8 H 0.318084 0.005982 9 C -0.405352 -0.072254 10 H 0.255390 0.014222 11 H 0.245825 -0.004011 12 C -0.908935 0.058343 13 H 0.293392 -0.002622 14 H 0.211922 0.004528 15 H 0.265197 -0.007088 16 O -0.479911 0.016132 17 O -0.442371 0.001274 18 H 0.177477 -0.013128 19 O -0.757741 -0.058393 20 O -0.312330 0.254989 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.357141 0.059531 5 C 1.031942 -0.088159 7 C 0.864552 0.830654 9 C 0.095863 -0.062043 12 C -0.138423 0.053161 16 O -0.479911 0.016132 17 O -0.124287 0.007256 19 O -0.757741 -0.058393 20 O -0.134853 0.241861 APT charges: 1 1 C 0.016461 2 H 0.010472 3 H -0.000991 4 H 0.009163 5 C 0.380886 6 H -0.033330 7 C 0.153343 8 H 0.278395 9 C 0.038867 10 H -0.015526 11 H -0.013167 12 C 0.038791 13 H 0.005504 14 H -0.020681 15 H 0.002427 16 O -0.324442 17 O -0.319267 18 H 0.252595 19 O 0.146764 20 O -0.606265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035106 5 C 0.347557 7 C 0.153343 9 C 0.010174 12 C 0.026041 16 O -0.324442 17 O -0.040872 19 O 0.146764 20 O -0.353670 Electronic spatial extent (au): = 1235.8455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4357 Y= 1.9809 Z= 0.3551 Tot= 2.0591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5199 YY= -51.9743 ZZ= -58.9881 XY= -0.2388 XZ= -4.7636 YZ= -3.1012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3075 YY= 2.8532 ZZ= -4.1606 XY= -0.2388 XZ= -4.7636 YZ= -3.1012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6558 YYY= -15.6928 ZZZ= 4.2438 XYY= -4.4962 XXY= 1.4604 XXZ= 4.7665 XZZ= -5.0777 YZZ= -0.6067 YYZ= 4.2138 XYZ= 8.0646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -759.0458 YYYY= -437.9757 ZZZZ= -359.7244 XXXY= 3.4244 XXXZ= 5.5503 YYYX= 10.4753 YYYZ= -7.3652 ZZZX= -2.6715 ZZZY= -11.9527 XXYY= -201.6156 XXZZ= -184.0566 YYZZ= -136.5477 XXYZ= -8.2295 YYXZ= -9.5742 ZZXY= 6.1489 N-N= 5.162781655428D+02 E-N=-2.199801469976D+03 KE= 4.950926204381D+02 Exact polarizability: 88.218 -1.095 91.811 -4.259 -3.536 77.483 Approx polarizability: 87.047 -0.710 99.780 -3.017 -2.840 86.226 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03007 33.79937 12.06045 11.27426 2 H(1) 0.00061 2.73113 0.97454 0.91101 3 H(1) 0.00325 14.51661 5.17989 4.84222 4 H(1) -0.00056 -2.49055 -0.88869 -0.83076 5 C(13) -0.02115 -23.77914 -8.48499 -7.93187 6 H(1) 0.00159 7.12773 2.54335 2.37756 7 C(13) 0.03759 42.25294 15.07690 14.09406 8 H(1) -0.00010 -0.46038 -0.16427 -0.15356 9 C(13) -0.01370 -15.39808 -5.49442 -5.13625 10 H(1) 0.00625 27.93487 9.96786 9.31807 11 H(1) 0.00267 11.91453 4.25140 3.97426 12 C(13) 0.05260 59.12808 21.09837 19.72300 13 H(1) -0.00075 -3.36605 -1.20109 -1.12280 14 H(1) 0.00324 14.47532 5.16515 4.82845 15 H(1) -0.00074 -3.29635 -1.17622 -1.09954 16 O(17) 0.01861 -11.27871 -4.02452 -3.76217 17 O(17) 0.00087 -0.52933 -0.18888 -0.17657 18 H(1) -0.00447 -19.97829 -7.12875 -6.66404 19 O(17) 0.24446 -148.19207 -52.87861 -49.43155 20 O(17) 0.10266 -62.23102 -22.20558 -20.75803 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.034064 -0.013313 -0.020750 2 Atom 0.000270 0.007050 -0.007320 3 Atom 0.004440 -0.003624 -0.000816 4 Atom 0.007938 -0.005517 -0.002420 5 Atom 0.013554 -0.007704 -0.005850 6 Atom -0.003990 -0.005909 0.009899 7 Atom -0.372121 0.413001 -0.040880 8 Atom -0.008823 0.004629 0.004195 9 Atom 0.011751 -0.007024 -0.004727 10 Atom 0.011643 -0.003827 -0.007816 11 Atom -0.002006 0.003281 -0.001275 12 Atom 0.015302 -0.009733 -0.005569 13 Atom -0.001967 -0.005707 0.007674 14 Atom 0.005748 -0.002136 -0.003612 15 Atom 0.004628 0.002077 -0.006705 16 Atom 0.037119 -0.001834 -0.035285 17 Atom 0.009441 -0.003587 -0.005855 18 Atom 0.038112 -0.004986 -0.033126 19 Atom 0.326487 -0.337402 0.010915 20 Atom -0.554519 1.108969 -0.554449 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.022875 -0.013990 0.005755 2 Atom -0.007596 0.001292 0.001151 3 Atom -0.002398 0.003901 -0.000181 4 Atom -0.003072 -0.004983 -0.000484 5 Atom 0.005014 0.001675 0.000196 6 Atom -0.003532 0.010259 -0.003627 7 Atom -0.315887 -0.222074 0.641026 8 Atom 0.003320 0.003920 0.006237 9 Atom -0.000655 -0.016375 0.005372 10 Atom 0.008455 0.005045 0.001912 11 Atom 0.008812 -0.006952 -0.007946 12 Atom -0.036745 -0.040625 0.028353 13 Atom -0.000518 -0.005131 0.005900 14 Atom 0.003068 -0.005000 -0.000067 15 Atom -0.007381 -0.003219 -0.001733 16 Atom 0.051481 0.033681 0.025636 17 Atom -0.000742 0.008348 0.003454 18 Atom 0.019526 -0.022749 -0.008704 19 Atom 0.299332 -0.068419 -0.278136 20 Atom -0.177371 -0.015308 0.014622 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0241 -3.240 -1.156 -1.081 0.1808 -0.1357 0.9741 1 C(13) Bbb -0.0226 -3.026 -1.080 -1.009 0.3860 0.9207 0.0566 Bcc 0.0467 6.267 2.236 2.090 0.9046 -0.3658 -0.2188 Baa -0.0082 -4.353 -1.553 -1.452 -0.3617 -0.2486 0.8985 2 H(1) Bbb -0.0038 -2.040 -0.728 -0.680 0.7578 0.4830 0.4387 Bcc 0.0120 6.393 2.281 2.132 -0.5430 0.8396 0.0137 Baa -0.0046 -2.457 -0.877 -0.820 0.3774 0.8584 -0.3475 3 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 -0.3081 0.4703 0.8270 Bcc 0.0070 3.722 1.328 1.242 0.8733 -0.2051 0.4419 Baa -0.0069 -3.708 -1.323 -1.237 0.3209 0.8374 0.4424 4 H(1) Bbb -0.0034 -1.840 -0.656 -0.614 0.2206 -0.5203 0.8250 Bcc 0.0104 5.548 1.980 1.851 0.9211 -0.1671 -0.3517 Baa -0.0088 -1.186 -0.423 -0.396 -0.2224 0.9730 0.0610 5 C(13) Bbb -0.0060 -0.802 -0.286 -0.267 -0.0655 -0.0773 0.9949 Bcc 0.0148 1.988 0.709 0.663 0.9727 0.2173 0.0809 Baa -0.0101 -5.367 -1.915 -1.790 0.8420 0.4020 -0.3597 6 H(1) Bbb -0.0063 -3.386 -1.208 -1.129 -0.2679 0.8904 0.3680 Bcc 0.0164 8.753 3.123 2.920 0.4683 -0.2135 0.8574 Baa -0.4940 -66.294 -23.655 -22.113 -0.0790 -0.5935 0.8009 7 C(13) Bbb -0.4826 -64.759 -23.108 -21.601 0.9581 0.1766 0.2254 Bcc 0.9766 131.053 46.763 43.715 -0.2752 0.7852 0.5547 Baa -0.0101 -5.396 -1.925 -1.800 0.9693 -0.1299 -0.2089 8 H(1) Bbb -0.0018 -0.960 -0.343 -0.320 -0.0561 0.7100 -0.7020 Bcc 0.0119 6.356 2.268 2.120 0.2395 0.6921 0.6809 Baa -0.0167 -2.244 -0.801 -0.748 0.4476 -0.4100 0.7947 9 C(13) Bbb -0.0055 -0.740 -0.264 -0.247 0.3108 0.9046 0.2916 Bcc 0.0222 2.984 1.065 0.995 0.8385 -0.1165 -0.5324 Baa -0.0091 -4.833 -1.725 -1.612 -0.2668 0.0802 0.9604 10 H(1) Bbb -0.0075 -4.002 -1.428 -1.335 -0.3585 0.9168 -0.1761 Bcc 0.0166 8.835 3.153 2.947 0.8946 0.3913 0.2159 Baa -0.0090 -4.777 -1.705 -1.593 0.8449 -0.3407 0.4124 11 H(1) Bbb -0.0072 -3.861 -1.378 -1.288 -0.1029 0.6530 0.7503 Bcc 0.0162 8.638 3.082 2.881 0.5249 0.6764 -0.5167 Baa -0.0371 -4.976 -1.776 -1.660 0.6409 0.0684 0.7646 12 C(13) Bbb -0.0358 -4.804 -1.714 -1.602 0.3380 0.8692 -0.3610 Bcc 0.0729 9.780 3.490 3.262 0.6892 -0.4898 -0.5339 Baa -0.0083 -4.425 -1.579 -1.476 -0.2582 0.8763 -0.4068 13 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 0.9028 0.3687 0.2212 Bcc 0.0117 6.258 2.233 2.087 -0.3438 0.3101 0.8863 Baa -0.0062 -3.291 -1.174 -1.098 0.4352 -0.3170 0.8427 14 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 -0.1001 0.9132 0.3951 Bcc 0.0087 4.626 1.651 1.543 0.8948 0.2563 -0.3656 Baa -0.0091 -4.864 -1.736 -1.622 0.4051 0.3948 0.8246 15 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.4867 0.6704 -0.5601 Bcc 0.0110 5.842 2.085 1.949 0.7739 -0.6283 -0.0794 Baa -0.0501 3.628 1.295 1.210 -0.1837 -0.3008 0.9358 16 O(17) Bbb -0.0371 2.687 0.959 0.896 -0.6049 0.7850 0.1336 Bcc 0.0873 -6.315 -2.253 -2.107 0.7748 0.5415 0.3262 Baa -0.0111 0.805 0.287 0.268 -0.3546 -0.4182 0.8363 17 O(17) Bbb -0.0020 0.146 0.052 0.049 -0.2076 0.9073 0.3657 Bcc 0.0131 -0.951 -0.339 -0.317 0.9117 0.0439 0.4085 Baa -0.0400 -21.369 -7.625 -7.128 0.2559 0.0963 0.9619 18 H(1) Bbb -0.0125 -6.678 -2.383 -2.228 -0.3590 0.9333 0.0021 Bcc 0.0526 28.047 10.008 9.355 0.8976 0.3459 -0.2734 Baa -0.5550 40.157 14.329 13.395 -0.2669 0.8773 0.3989 19 O(17) Bbb 0.0518 -3.748 -1.338 -1.250 0.4737 -0.2410 0.8471 Bcc 0.5032 -36.408 -12.991 -12.144 0.8393 0.4151 -0.3512 Baa -0.5805 42.002 14.987 14.010 0.8794 0.0883 0.4678 20 O(17) Bbb -0.5474 39.606 14.133 13.211 -0.4644 -0.0575 0.8838 Bcc 1.1278 -81.609 -29.120 -27.222 -0.1049 0.9944 0.0096 --------------------------------------------------------------------------------- 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 --- -406.6406 -98.4074 -50.5501 -0.0006 -0.0005 0.0007 Low frequencies --- 11.2826 41.9502 54.6129 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.7023033 48.0051563 49.2454521 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 -- -406.6149 -78.6518 53.0924 Red. masses -- 10.4470 5.5801 2.4933 Frc consts -- 1.0177 0.0203 0.0041 IR Inten -- 143.3703 4.5066 0.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 -0.02 0.09 -0.10 -0.07 -0.06 0.12 2 1 0.05 0.02 0.02 0.01 0.08 -0.13 -0.12 -0.04 0.13 3 1 0.07 0.05 -0.03 0.00 0.09 -0.13 -0.11 -0.09 0.18 4 1 0.05 -0.02 -0.03 -0.06 0.14 -0.09 0.02 -0.11 0.12 5 6 0.01 -0.01 -0.04 -0.02 0.03 -0.02 -0.06 0.02 0.01 6 1 0.06 -0.03 -0.04 0.00 -0.04 -0.04 -0.14 0.08 0.02 7 6 0.01 0.02 0.18 -0.07 0.05 0.04 -0.01 0.04 -0.06 8 1 -0.23 -0.18 0.20 0.11 0.12 -0.10 0.00 0.04 -0.05 9 6 -0.01 0.07 -0.01 -0.01 -0.08 0.07 -0.02 0.02 -0.12 10 1 0.02 0.07 -0.04 0.00 -0.14 0.08 -0.09 0.27 -0.16 11 1 -0.07 0.03 -0.06 0.09 -0.06 0.06 -0.04 -0.14 -0.35 12 6 -0.08 0.00 0.00 -0.08 -0.15 0.07 0.09 -0.14 0.19 13 1 -0.08 -0.03 0.02 -0.10 -0.10 0.06 0.19 -0.37 0.21 14 1 -0.09 0.00 -0.01 -0.05 -0.22 0.07 0.10 -0.17 0.18 15 1 -0.08 0.03 0.04 -0.15 -0.16 0.06 0.07 0.01 0.43 16 8 0.02 0.04 0.00 -0.01 0.01 0.06 -0.02 0.00 -0.01 17 8 0.04 0.00 0.07 -0.07 0.03 -0.03 0.00 0.06 -0.04 18 1 0.04 -0.27 0.31 0.47 -0.36 -0.17 0.02 0.05 -0.02 19 8 -0.03 0.48 -0.12 -0.22 0.02 0.04 0.06 0.04 -0.06 20 8 -0.01 -0.58 -0.05 0.42 0.03 -0.10 0.02 0.02 -0.05 4 5 6 A A A Frequencies -- 63.0423 168.3888 200.6953 Red. masses -- 4.2346 4.7507 3.6667 Frc consts -- 0.0099 0.0794 0.0870 IR Inten -- 0.8978 1.3033 12.1204 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.11 -0.10 -0.09 0.07 -0.17 -0.02 0.04 0.07 2 1 0.20 0.08 -0.19 -0.14 0.10 -0.25 -0.11 0.11 -0.16 3 1 0.10 0.15 -0.10 -0.01 -0.05 -0.29 -0.16 -0.14 0.27 4 1 0.06 0.22 -0.07 -0.22 0.20 -0.14 0.24 0.15 0.19 5 6 0.01 -0.05 -0.03 0.01 0.02 0.07 -0.06 0.08 -0.04 6 1 0.02 -0.17 -0.08 0.08 -0.07 0.06 -0.11 0.12 -0.04 7 6 0.01 -0.05 -0.05 0.00 0.11 0.12 -0.04 -0.03 -0.11 8 1 -0.15 -0.08 0.01 0.13 0.07 0.14 0.01 0.11 0.46 9 6 -0.03 0.11 0.03 -0.03 0.07 0.00 0.00 -0.06 -0.01 10 1 -0.14 0.23 0.05 0.06 0.13 -0.08 -0.05 -0.13 0.05 11 1 -0.11 0.05 -0.03 -0.04 0.02 -0.07 0.06 0.00 0.05 12 6 0.17 0.18 0.15 -0.18 -0.09 0.04 0.08 0.02 -0.03 13 1 0.28 0.05 0.13 -0.31 -0.18 0.15 0.23 0.20 -0.18 14 1 0.13 0.29 0.19 -0.18 -0.20 -0.14 0.16 0.02 0.22 15 1 0.25 0.24 0.22 -0.17 -0.02 0.14 -0.06 -0.09 -0.15 16 8 -0.10 -0.01 0.10 0.07 -0.02 0.11 -0.04 0.06 -0.04 17 8 -0.23 -0.11 0.05 0.10 0.01 0.13 0.15 -0.03 0.28 18 1 0.05 -0.07 -0.01 -0.08 0.06 -0.18 0.06 -0.13 0.07 19 8 0.06 -0.09 -0.06 0.19 -0.12 0.01 -0.11 -0.08 -0.10 20 8 0.03 -0.07 -0.09 -0.08 -0.02 -0.25 0.01 -0.02 -0.09 7 8 9 A A A Frequencies -- 215.3939 227.6182 245.8364 Red. masses -- 1.4708 1.2259 2.3522 Frc consts -- 0.0402 0.0374 0.0838 IR Inten -- 11.0338 0.9519 3.7417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.03 -0.05 0.01 -0.07 0.08 -0.09 2 1 0.17 -0.08 0.38 0.06 -0.13 0.41 -0.08 0.10 -0.26 3 1 0.16 0.41 -0.23 0.11 0.25 -0.18 -0.05 -0.03 -0.12 4 1 -0.34 -0.19 -0.20 -0.30 -0.32 -0.18 -0.09 0.24 -0.03 5 6 -0.02 0.02 0.00 0.00 0.01 -0.01 -0.06 0.00 0.03 6 1 0.04 0.05 0.03 -0.01 0.02 -0.01 -0.02 -0.04 0.03 7 6 -0.02 -0.05 0.00 0.01 0.04 -0.01 -0.02 -0.06 -0.01 8 1 -0.04 0.03 0.13 -0.02 -0.01 0.04 -0.01 0.01 -0.08 9 6 -0.05 -0.01 -0.04 0.04 0.01 0.02 -0.05 -0.02 -0.05 10 1 -0.05 0.08 -0.07 0.02 -0.06 0.05 -0.07 0.03 -0.05 11 1 -0.12 -0.05 -0.09 0.10 0.04 0.05 -0.08 -0.04 -0.07 12 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 13 1 -0.09 -0.23 0.12 0.15 0.28 -0.17 0.26 0.31 -0.25 14 1 -0.13 0.13 -0.23 0.17 -0.16 0.32 0.21 -0.13 0.44 15 1 0.24 0.14 0.10 -0.32 -0.17 -0.12 -0.37 -0.18 -0.13 16 8 -0.04 0.04 -0.07 0.00 0.00 0.01 -0.03 -0.01 0.02 17 8 0.05 0.02 0.05 -0.04 -0.05 0.03 0.04 0.13 -0.05 18 1 0.08 -0.07 0.18 0.01 0.04 0.00 0.04 -0.02 0.17 19 8 0.02 -0.06 0.01 0.03 0.03 -0.02 0.11 -0.06 -0.01 20 8 0.04 -0.03 0.05 0.00 0.03 -0.04 0.05 -0.08 0.15 10 11 12 A A A Frequencies -- 262.0955 278.9973 364.9845 Red. masses -- 3.3635 2.4413 3.8199 Frc consts -- 0.1361 0.1120 0.2998 IR Inten -- 28.8884 0.3222 6.1800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.20 0.08 0.09 -0.03 -0.03 -0.01 2 1 0.11 -0.03 0.20 0.48 -0.02 0.12 -0.09 -0.02 0.12 3 1 0.08 0.28 -0.16 0.14 0.37 0.19 -0.05 -0.02 0.02 4 1 -0.26 -0.05 -0.12 0.22 0.09 0.09 0.02 -0.17 -0.05 5 6 -0.05 -0.01 0.04 0.00 -0.07 -0.03 0.00 0.08 -0.11 6 1 -0.14 -0.13 -0.04 -0.03 -0.10 -0.05 -0.14 0.05 -0.16 7 6 -0.01 -0.01 -0.03 -0.04 -0.02 -0.03 0.02 0.02 -0.19 8 1 0.25 0.10 -0.16 0.14 0.04 -0.03 0.03 -0.03 -0.06 9 6 0.02 -0.07 -0.06 -0.11 0.08 -0.03 0.08 0.09 0.12 10 1 0.00 -0.05 -0.06 -0.11 0.18 -0.06 0.00 -0.18 0.26 11 1 0.01 -0.08 -0.06 -0.16 0.02 -0.11 0.28 0.23 0.26 12 6 0.14 0.02 -0.07 -0.14 0.00 0.05 -0.13 -0.01 0.07 13 1 0.18 -0.07 -0.06 -0.07 0.12 -0.03 -0.38 -0.11 0.26 14 1 0.06 0.18 -0.10 -0.02 -0.16 0.20 -0.16 -0.15 -0.24 15 1 0.31 0.06 -0.07 -0.38 -0.06 0.06 -0.07 0.06 0.16 16 8 0.07 -0.11 0.25 0.02 -0.09 0.00 0.06 0.02 0.10 17 8 0.06 0.12 -0.02 0.09 -0.01 -0.02 -0.02 0.03 0.01 18 1 -0.20 0.03 -0.46 -0.05 0.02 -0.15 -0.06 0.04 -0.11 19 8 -0.14 0.02 -0.03 -0.04 -0.01 -0.02 0.02 -0.08 -0.23 20 8 -0.08 -0.03 -0.02 -0.02 0.03 0.00 0.03 -0.06 0.17 13 14 15 A A A Frequencies -- 402.2850 432.1113 507.2480 Red. masses -- 1.8785 1.7097 4.2173 Frc consts -- 0.1791 0.1881 0.6393 IR Inten -- 51.5319 88.6648 2.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.03 0.05 0.02 -0.13 0.22 0.11 2 1 -0.15 0.01 0.03 0.07 0.02 -0.03 0.03 0.18 0.02 3 1 0.01 -0.15 -0.03 -0.04 0.13 0.03 -0.13 0.35 0.10 4 1 0.02 -0.10 -0.03 -0.05 0.13 0.04 -0.19 0.36 0.15 5 6 0.09 0.07 0.00 -0.08 -0.03 0.01 -0.07 0.13 0.08 6 1 0.12 0.11 0.03 -0.07 -0.02 0.02 -0.13 0.25 0.12 7 6 0.03 0.00 0.04 -0.02 -0.01 0.00 -0.05 0.14 0.04 8 1 0.13 0.12 0.00 0.22 0.26 0.03 -0.13 -0.44 -0.11 9 6 -0.03 0.05 -0.09 0.02 -0.04 0.06 0.02 -0.01 -0.02 10 1 0.02 0.27 -0.20 -0.01 -0.20 0.13 0.05 -0.04 -0.02 11 1 -0.20 -0.07 -0.22 0.13 0.05 0.15 0.09 0.01 -0.01 12 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.04 -0.01 -0.02 13 1 0.06 0.04 -0.07 -0.02 -0.03 0.03 0.08 -0.02 -0.04 14 1 0.04 -0.05 0.08 -0.03 0.05 -0.05 0.03 0.04 0.00 15 1 -0.12 0.00 0.01 0.09 0.00 -0.01 0.08 0.00 -0.03 16 8 0.06 0.09 -0.02 -0.09 -0.04 -0.08 0.16 -0.06 -0.04 17 8 -0.05 -0.06 0.03 0.01 -0.03 0.01 0.02 -0.25 -0.12 18 1 -0.20 0.03 -0.73 -0.20 0.18 -0.77 0.03 -0.04 0.17 19 8 -0.06 -0.06 0.02 0.10 0.07 0.01 -0.01 -0.05 -0.04 20 8 0.02 -0.06 0.07 0.04 -0.01 0.02 0.00 -0.04 0.04 16 17 18 A A A Frequencies -- 603.7965 618.8132 642.8789 Red. masses -- 3.5714 1.1221 4.1019 Frc consts -- 0.7671 0.2532 0.9988 IR Inten -- 5.4531 92.5466 16.7592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.01 0.01 0.00 0.09 -0.08 -0.05 2 1 0.06 -0.01 -0.10 0.01 0.00 0.01 0.20 -0.14 0.10 3 1 0.04 0.04 -0.09 -0.03 0.03 0.03 -0.11 0.10 0.25 4 1 -0.18 0.17 0.04 0.02 -0.01 0.00 0.39 -0.27 -0.04 5 6 -0.04 -0.10 0.09 -0.02 0.00 -0.02 -0.06 -0.02 -0.17 6 1 -0.11 -0.10 0.08 -0.01 0.00 -0.02 0.02 -0.18 -0.21 7 6 0.13 0.05 0.03 0.00 0.03 0.02 -0.16 0.36 0.18 8 1 -0.24 -0.18 0.09 0.60 0.69 -0.07 -0.21 -0.19 0.04 9 6 0.25 0.21 -0.03 0.03 0.03 -0.01 0.00 -0.02 -0.02 10 1 0.31 0.35 -0.12 0.06 0.05 -0.03 0.12 -0.08 -0.07 11 1 0.15 0.12 -0.14 0.03 0.01 -0.03 0.18 0.01 -0.03 12 6 0.04 -0.01 -0.03 0.01 -0.01 -0.01 0.06 -0.03 -0.04 13 1 -0.18 0.04 0.09 0.00 0.00 0.00 0.19 -0.05 -0.11 14 1 0.15 -0.36 -0.21 0.02 -0.04 -0.03 0.01 0.15 0.06 15 1 -0.19 -0.02 0.04 0.00 0.00 0.00 0.19 -0.02 -0.08 16 8 -0.15 -0.08 -0.07 0.00 -0.01 -0.01 -0.06 -0.02 0.00 17 8 0.04 0.04 0.01 -0.03 -0.03 -0.01 0.00 0.06 0.02 18 1 -0.02 -0.08 -0.08 0.07 -0.10 0.35 -0.04 0.02 -0.09 19 8 -0.13 -0.06 0.01 -0.01 -0.02 0.00 0.04 -0.11 0.00 20 8 0.00 -0.02 0.02 -0.03 -0.03 0.01 0.01 -0.04 0.07 19 20 21 A A A Frequencies -- 776.4519 812.1760 902.5678 Red. masses -- 1.8380 1.5892 2.1252 Frc consts -- 0.6528 0.6176 1.0200 IR Inten -- 9.1688 0.8884 12.8060 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.01 0.04 -0.04 0.01 -0.04 -0.12 -0.02 2 1 0.08 -0.04 -0.17 0.06 -0.03 -0.11 0.57 -0.29 -0.34 3 1 0.24 -0.14 -0.25 0.15 -0.07 -0.15 -0.05 0.32 0.04 4 1 -0.20 0.17 0.03 -0.14 0.12 0.02 -0.08 0.32 0.14 5 6 0.05 -0.06 0.17 0.02 -0.03 0.09 -0.12 -0.09 -0.03 6 1 0.04 0.06 0.21 -0.03 0.05 0.11 -0.20 0.20 0.06 7 6 -0.03 0.08 0.00 -0.01 0.07 0.00 -0.04 -0.03 -0.02 8 1 0.06 0.10 0.00 0.03 0.06 0.01 -0.03 -0.01 0.00 9 6 -0.06 0.01 -0.07 0.00 -0.07 0.08 0.01 0.04 0.01 10 1 0.00 -0.45 0.05 -0.10 0.38 -0.01 -0.06 0.06 0.06 11 1 0.15 0.27 0.27 -0.06 -0.35 -0.33 0.01 0.04 0.01 12 6 -0.01 0.00 -0.02 -0.01 -0.02 0.04 0.05 -0.01 -0.02 13 1 0.23 -0.26 -0.07 -0.18 0.33 0.03 -0.08 0.02 0.04 14 1 0.02 0.04 0.16 -0.15 0.21 -0.06 0.08 -0.15 -0.13 15 1 -0.03 0.17 0.24 0.20 -0.23 -0.37 -0.04 -0.04 -0.03 16 8 0.00 0.02 -0.03 -0.01 0.00 -0.02 0.15 0.09 -0.02 17 8 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.06 0.04 0.05 18 1 0.00 0.00 0.02 0.00 0.05 0.01 -0.01 -0.01 -0.04 19 8 -0.03 -0.01 -0.09 0.00 0.01 -0.12 0.01 0.00 0.04 20 8 0.00 0.01 0.02 0.01 0.02 0.02 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 959.7513 1008.5331 1034.7385 Red. masses -- 2.3133 3.3774 3.2162 Frc consts -- 1.2555 2.0240 2.0289 IR Inten -- 3.2373 9.4621 5.2478 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.14 0.12 0.03 -0.10 -0.04 -0.03 2 1 -0.15 0.08 0.06 -0.14 0.09 0.23 0.28 -0.17 -0.06 3 1 0.10 -0.17 -0.08 -0.32 0.19 0.30 -0.23 0.28 0.20 4 1 0.01 -0.10 -0.06 0.08 -0.02 0.04 0.10 0.09 0.08 5 6 0.01 0.03 0.04 0.12 -0.17 0.00 0.02 -0.08 -0.01 6 1 0.09 0.00 0.05 0.43 -0.42 -0.02 0.08 -0.14 -0.02 7 6 -0.11 -0.01 0.00 0.05 -0.01 0.05 0.09 -0.03 0.06 8 1 0.01 -0.01 0.00 0.00 0.02 -0.04 0.00 0.05 0.07 9 6 -0.12 0.13 0.10 -0.05 0.03 0.07 -0.03 0.03 0.12 10 1 -0.38 0.16 0.25 0.08 0.07 -0.02 0.27 0.13 -0.11 11 1 -0.18 0.14 0.14 -0.22 0.01 0.09 -0.38 -0.04 0.12 12 6 0.18 -0.11 -0.11 0.01 -0.06 -0.05 -0.02 -0.06 -0.07 13 1 -0.12 -0.05 0.04 0.16 -0.14 -0.11 0.27 -0.25 -0.18 14 1 0.25 -0.45 -0.37 0.01 0.03 0.08 -0.01 0.10 0.21 15 1 -0.05 -0.18 -0.13 0.07 0.00 0.02 0.08 0.07 0.10 16 8 -0.02 0.00 0.02 0.12 -0.09 -0.12 -0.11 0.18 0.11 17 8 0.02 -0.02 -0.02 -0.12 0.11 0.10 0.12 -0.10 -0.10 18 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.06 0.01 19 8 0.02 0.01 -0.01 -0.02 0.01 -0.11 -0.01 0.00 -0.10 20 8 0.00 0.00 0.00 0.01 0.04 0.01 0.01 0.04 0.01 25 26 27 A A A Frequencies -- 1052.2941 1066.6691 1097.1633 Red. masses -- 1.8159 1.7431 2.2513 Frc consts -- 1.1847 1.1685 1.5967 IR Inten -- 10.5262 3.9771 23.1826 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.04 -0.02 0.03 0.03 -0.01 0.05 0.16 2 1 -0.04 0.03 -0.13 -0.09 0.05 0.03 -0.28 0.18 -0.10 3 1 0.22 -0.12 -0.22 0.00 -0.03 -0.01 0.27 -0.19 -0.29 4 1 -0.21 0.11 0.01 -0.08 0.02 0.02 -0.53 0.24 0.10 5 6 -0.04 0.10 -0.07 0.04 -0.08 -0.02 0.06 -0.16 -0.18 6 1 -0.37 0.27 -0.09 0.07 -0.10 -0.03 -0.18 -0.12 -0.24 7 6 0.06 -0.01 0.00 -0.02 -0.01 -0.07 -0.02 0.06 0.01 8 1 -0.02 -0.02 -0.01 -0.02 0.00 0.02 -0.03 0.02 0.04 9 6 -0.03 0.07 0.12 -0.03 0.14 -0.04 0.00 -0.07 0.00 10 1 0.28 0.15 -0.11 -0.10 -0.09 0.09 -0.03 0.01 -0.01 11 1 -0.22 -0.02 0.05 0.53 0.17 -0.15 -0.13 -0.06 0.04 12 6 -0.04 -0.09 -0.07 -0.03 -0.11 0.03 0.02 0.05 0.00 13 1 0.32 -0.22 -0.23 0.12 0.14 -0.14 -0.08 -0.02 0.08 14 1 -0.07 0.22 0.26 -0.23 0.39 0.11 0.10 -0.17 -0.08 15 1 0.18 0.03 0.04 0.36 -0.22 -0.29 -0.15 0.07 0.09 16 8 0.01 -0.09 -0.03 0.00 0.05 0.02 0.00 0.07 0.02 17 8 -0.03 0.03 0.03 0.02 -0.01 -0.02 0.02 0.00 -0.01 18 1 0.00 0.01 0.01 0.00 -0.06 -0.02 -0.01 0.00 -0.02 19 8 0.01 0.00 0.02 -0.01 -0.01 0.07 0.01 -0.01 0.02 20 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1166.3885 1222.5794 1253.5725 Red. masses -- 2.6386 2.1458 1.9272 Frc consts -- 2.1150 1.8897 1.7843 IR Inten -- 26.0628 3.5234 2.3117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 0.03 0.04 0.05 -0.06 0.02 0.00 0.01 2 1 0.30 -0.18 -0.20 -0.13 0.08 0.17 -0.06 0.03 -0.04 3 1 -0.07 0.37 0.02 -0.07 -0.13 0.08 0.05 -0.03 -0.03 4 1 -0.10 0.36 0.21 0.14 -0.22 -0.14 -0.08 0.01 -0.01 5 6 0.19 0.12 -0.07 -0.10 -0.08 0.06 -0.06 0.02 -0.06 6 1 0.06 0.11 -0.11 -0.62 -0.10 -0.10 -0.01 0.09 -0.01 7 6 0.15 0.08 -0.01 0.21 0.11 -0.03 0.00 -0.10 0.16 8 1 0.01 0.02 -0.01 -0.04 0.04 0.05 0.01 -0.01 -0.01 9 6 -0.11 -0.02 -0.06 -0.07 -0.02 -0.03 -0.04 0.05 -0.10 10 1 -0.39 -0.17 0.18 -0.28 -0.13 0.14 0.42 -0.30 -0.26 11 1 -0.09 0.11 0.13 -0.35 0.08 0.21 -0.18 0.27 0.28 12 6 0.04 -0.02 0.03 0.02 -0.03 0.02 0.05 -0.03 0.11 13 1 -0.14 0.14 0.08 -0.08 0.10 0.04 -0.15 0.30 0.10 14 1 -0.03 0.01 -0.11 -0.05 0.07 -0.03 -0.08 0.04 -0.21 15 1 0.00 -0.13 -0.12 0.02 -0.09 -0.07 0.11 -0.26 -0.27 16 8 -0.09 -0.09 0.00 0.04 0.05 -0.03 0.01 0.00 0.01 17 8 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.03 0.05 0.00 0.00 0.01 -0.01 0.22 0.03 19 8 -0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.01 -0.01 -0.08 20 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 31 32 33 A A A Frequencies -- 1285.7520 1333.3631 1343.2635 Red. masses -- 1.0943 1.2933 1.5545 Frc consts -- 1.0659 1.3547 1.6526 IR Inten -- 45.3700 3.4913 1.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.05 -0.02 0.00 0.00 2 1 -0.01 0.00 0.01 -0.07 0.04 0.14 0.08 -0.04 0.02 3 1 -0.01 -0.01 0.01 -0.14 0.01 0.15 0.00 -0.01 -0.03 4 1 -0.01 0.00 0.00 0.07 -0.04 -0.06 0.07 0.00 0.02 5 6 0.00 0.00 0.00 0.07 -0.10 -0.03 0.04 0.01 0.05 6 1 -0.01 0.01 0.00 -0.26 0.81 0.26 -0.13 -0.25 -0.11 7 6 0.00 -0.01 0.00 0.01 -0.01 0.03 0.00 0.04 -0.11 8 1 0.02 0.03 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 9 6 0.00 0.00 0.01 -0.04 0.00 0.02 -0.13 0.00 0.07 10 1 -0.09 0.03 0.06 0.07 -0.05 -0.04 0.70 -0.23 -0.38 11 1 0.11 -0.04 -0.08 0.23 -0.06 -0.15 0.15 -0.12 -0.19 12 6 -0.01 0.01 -0.02 0.01 0.02 -0.01 0.06 0.02 0.01 13 1 0.03 -0.05 -0.02 -0.04 -0.03 0.03 -0.15 0.03 0.13 14 1 0.02 -0.02 0.03 0.04 -0.04 -0.02 0.06 -0.06 -0.11 15 1 -0.01 0.04 0.04 -0.06 0.02 0.03 -0.15 -0.05 -0.02 16 8 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.96 0.18 0.00 -0.05 -0.02 -0.01 0.06 0.02 19 8 -0.04 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.04 20 8 0.04 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.03 -0.01 34 35 36 A A A Frequencies -- 1354.8153 1408.3036 1409.3803 Red. masses -- 1.7230 1.2676 1.2500 Frc consts -- 1.8634 1.4813 1.4629 IR Inten -- 2.0647 1.8448 6.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.03 0.01 -0.01 -0.10 0.09 0.06 2 1 -0.03 0.01 -0.06 0.11 -0.05 0.06 0.53 -0.12 -0.22 3 1 0.03 0.01 -0.02 0.01 -0.04 -0.06 0.19 -0.37 -0.36 4 1 -0.07 0.00 0.00 0.13 -0.01 0.03 0.32 -0.44 -0.06 5 6 -0.06 0.05 -0.02 0.07 0.01 0.03 0.01 -0.01 -0.02 6 1 -0.14 -0.29 -0.18 -0.44 -0.11 -0.16 0.01 0.08 0.02 7 6 0.11 -0.07 0.15 -0.04 -0.02 0.02 0.01 -0.01 0.02 8 1 0.00 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 9 6 -0.09 0.01 0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.20 -0.13 0.14 -0.02 0.02 0.01 -0.04 0.00 0.02 11 1 0.65 -0.16 -0.44 0.00 0.01 0.01 0.02 0.01 0.00 12 6 0.01 0.04 -0.04 -0.07 0.07 0.06 0.01 -0.01 -0.01 13 1 -0.02 -0.13 0.03 0.40 -0.25 -0.13 -0.07 0.05 0.02 14 1 0.08 -0.08 0.02 0.10 -0.42 -0.20 -0.02 0.08 0.04 15 1 -0.11 0.08 0.07 0.29 -0.14 -0.36 -0.04 0.03 0.07 16 8 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.13 -0.02 0.00 -0.01 0.00 0.00 0.02 0.00 19 8 -0.01 -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.4418 1464.5298 1485.0439 Red. masses -- 1.4765 1.1116 1.0921 Frc consts -- 1.7552 1.4048 1.4190 IR Inten -- 7.5556 57.9803 1.8225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.04 -0.16 0.03 -0.03 0.11 -0.01 0.01 -0.04 3 1 0.03 -0.04 0.00 0.01 -0.06 -0.03 -0.01 0.02 0.02 4 1 -0.10 -0.13 -0.07 0.04 0.09 0.04 -0.01 -0.04 -0.02 5 6 -0.11 -0.02 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.64 0.19 0.25 -0.02 0.00 -0.01 -0.04 -0.02 -0.01 7 6 0.10 0.06 -0.05 -0.01 -0.01 0.01 0.02 0.00 0.00 8 1 -0.05 0.03 0.06 -0.53 0.52 0.62 0.05 -0.04 -0.05 9 6 -0.06 -0.01 0.02 0.00 0.00 -0.01 -0.04 -0.07 -0.01 10 1 0.05 -0.06 -0.03 -0.01 0.04 -0.01 0.00 0.60 -0.25 11 1 0.02 -0.05 -0.05 0.03 0.03 0.03 0.39 0.33 0.43 12 6 -0.03 0.06 0.04 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.26 -0.23 -0.05 -0.03 -0.07 0.04 -0.07 -0.20 0.11 14 1 0.07 -0.29 -0.17 0.00 0.03 0.05 0.01 0.07 0.09 15 1 0.12 -0.14 -0.29 -0.03 -0.04 -0.05 -0.10 -0.10 -0.13 16 8 0.00 -0.01 0.02 0.04 -0.04 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.01 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.4890 1501.6097 1502.2242 Red. masses -- 1.0536 1.0527 1.0472 Frc consts -- 1.3809 1.3986 1.3924 IR Inten -- 6.0934 2.4914 10.6362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.03 -0.03 0.00 0.02 0.02 0.00 2 1 0.29 -0.18 0.59 -0.22 0.03 0.20 0.19 -0.04 -0.12 3 1 -0.05 -0.53 0.00 0.24 0.19 -0.36 -0.19 -0.19 0.29 4 1 -0.09 0.43 0.13 0.45 0.19 0.21 -0.37 -0.12 -0.16 5 6 -0.03 0.01 -0.03 -0.03 -0.02 -0.01 0.02 0.01 0.00 6 1 0.13 -0.01 0.00 0.07 0.04 0.04 -0.02 -0.03 -0.03 7 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.07 -0.08 -0.09 0.04 -0.04 -0.05 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 10 1 -0.01 0.03 0.00 0.01 -0.06 0.00 0.02 -0.09 0.01 11 1 0.03 0.01 0.01 -0.04 0.00 -0.01 -0.08 0.00 -0.02 12 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 13 1 0.03 0.00 -0.01 -0.27 -0.11 0.18 -0.34 -0.09 0.21 14 1 -0.02 0.01 -0.03 0.17 -0.11 0.38 0.22 -0.15 0.47 15 1 -0.03 -0.01 0.00 0.25 -0.02 -0.14 0.34 0.00 -0.16 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.8240 3048.4462 3053.3178 Red. masses -- 1.0706 1.0812 1.0341 Frc consts -- 1.4455 5.9199 5.6799 IR Inten -- 8.2282 13.3241 22.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.01 0.02 0.04 0.01 0.00 0.00 0.00 3 1 0.01 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.00 4 1 0.02 0.01 0.01 0.01 0.03 -0.05 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.02 0.03 -0.07 0.00 0.00 0.00 6 1 0.02 0.00 0.01 -0.22 -0.35 0.82 0.00 0.00 0.00 7 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 10 1 0.04 0.15 -0.11 0.10 0.05 0.16 0.02 0.01 0.03 11 1 0.16 0.08 0.10 -0.05 0.25 -0.18 -0.01 0.03 -0.02 12 6 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 13 1 0.01 0.55 -0.21 0.00 0.00 0.00 -0.29 -0.15 -0.47 14 1 0.12 -0.35 -0.07 -0.03 -0.01 0.01 0.51 0.26 -0.16 15 1 0.46 0.32 0.33 0.00 0.00 0.00 0.10 -0.45 0.31 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3056.6700 3061.5979 3102.7092 Red. masses -- 1.0628 1.0341 1.1035 Frc consts -- 5.8505 5.7110 6.2593 IR Inten -- 27.3893 13.9138 5.6283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 2 1 -0.02 -0.03 0.00 0.20 0.52 0.06 0.00 0.00 0.00 3 1 0.03 0.00 0.02 -0.47 0.01 -0.34 -0.01 0.00 0.00 4 1 0.00 0.00 0.01 -0.13 -0.22 0.52 0.00 0.00 -0.01 5 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.14 -0.32 0.01 0.01 -0.02 -0.01 -0.01 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.08 10 1 0.30 0.15 0.48 0.01 0.00 0.01 0.39 0.21 0.60 11 1 -0.12 0.58 -0.40 0.00 0.02 -0.01 0.09 -0.48 0.32 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.06 -0.18 14 1 -0.08 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 15 1 0.01 -0.02 0.01 0.00 0.00 0.00 -0.04 0.17 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3132.0129 3137.8056 3144.3192 Red. masses -- 1.1029 1.1041 1.1025 Frc consts -- 6.3742 6.4047 6.4221 IR Inten -- 24.8585 18.6416 13.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.28 0.76 0.10 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.27 -0.03 0.20 4 1 0.00 0.00 0.01 0.01 0.01 -0.02 0.10 0.16 -0.42 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 10 1 0.04 0.02 0.07 0.11 0.06 0.19 0.00 0.00 0.00 11 1 -0.01 0.04 -0.03 0.03 -0.17 0.11 0.00 0.01 0.00 12 6 -0.07 -0.06 0.01 -0.04 0.03 -0.07 0.00 0.00 0.00 13 1 0.21 0.11 0.37 0.32 0.19 0.53 0.00 0.00 0.00 14 1 0.69 0.33 -0.21 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.09 0.32 -0.23 0.13 -0.57 0.37 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.9681 3671.5283 3819.0960 Red. masses -- 1.1039 1.0674 1.0676 Frc consts -- 6.4410 8.4779 9.1743 IR Inten -- 14.6465 93.3536 58.1440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.61 -0.02 0.42 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.17 -0.25 0.59 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.03 0.07 0.00 0.00 0.00 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 0.00 0.00 0.54 -0.41 0.73 0.01 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 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 -0.03 0.03 -0.05 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.96 0.14 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1012.566261370.608181478.77220 X 0.99662 -0.04593 -0.06818 Y 0.04300 0.99811 -0.04389 Z 0.07006 0.04081 0.99671 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08554 0.06319 0.05857 Rotational constants (GHZ): 1.78234 1.31674 1.22043 2 imaginary frequencies ignored. Zero-point vibrational energy 427836.5 (Joules/Mol) 102.25537 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.39 90.70 242.27 288.76 309.90 (Kelvin) 327.49 353.70 377.10 401.41 525.13 578.80 621.71 729.82 868.73 890.33 924.96 1117.14 1168.54 1298.59 1380.87 1451.05 1488.76 1514.01 1534.70 1578.57 1678.17 1759.02 1803.61 1849.91 1918.41 1932.65 1949.27 2026.23 2027.78 2043.70 2107.13 2136.64 2145.92 2160.48 2161.36 2178.05 4386.03 4393.04 4397.86 4404.95 4464.10 4506.26 4514.60 4523.97 4527.78 5282.50 5494.82 Zero-point correction= 0.162954 (Hartree/Particle) Thermal correction to Energy= 0.173204 Thermal correction to Enthalpy= 0.174148 Thermal correction to Gibbs Free Energy= 0.126746 Sum of electronic and zero-point Energies= -497.685863 Sum of electronic and thermal Energies= -497.675614 Sum of electronic and thermal Enthalpies= -497.674670 Sum of electronic and thermal Free Energies= -497.722071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.687 36.835 99.766 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.108 Vibrational 106.909 30.873 28.666 Vibration 1 0.596 1.976 4.699 Vibration 2 0.597 1.972 4.360 Vibration 3 0.625 1.881 2.453 Vibration 4 0.638 1.839 2.127 Vibration 5 0.645 1.818 1.997 Vibration 6 0.651 1.799 1.898 Vibration 7 0.660 1.770 1.760 Vibration 8 0.669 1.742 1.648 Vibration 9 0.679 1.712 1.540 Vibration 10 0.738 1.544 1.101 Vibration 11 0.768 1.465 0.954 Vibration 12 0.793 1.400 0.852 Vibration 13 0.862 1.234 0.640 Vibration 14 0.962 1.024 0.443 Vibration 15 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.502443D-58 -58.298913 -134.238209 Total V=0 0.451550D+17 16.654706 38.348877 Vib (Bot) 0.793996D-72 -72.100182 -166.016804 Vib (Bot) 1 0.389244D+01 0.590222 1.359037 Vib (Bot) 2 0.327443D+01 0.515136 1.186145 Vib (Bot) 3 0.119742D+01 0.078245 0.180166 Vib (Bot) 4 0.993258D+00 -0.002938 -0.006764 Vib (Bot) 5 0.920092D+00 -0.036169 -0.083282 Vib (Bot) 6 0.866199D+00 -0.062382 -0.143640 Vib (Bot) 7 0.795464D+00 -0.099379 -0.228829 Vib (Bot) 8 0.740306D+00 -0.130589 -0.300691 Vib (Bot) 9 0.689481D+00 -0.161478 -0.371816 Vib (Bot) 10 0.500513D+00 -0.300584 -0.692121 Vib (Bot) 11 0.442318D+00 -0.354266 -0.815727 Vib (Bot) 12 0.402562D+00 -0.395168 -0.909907 Vib (Bot) 13 0.321919D+00 -0.492253 -1.133454 Vib (Bot) 14 0.246335D+00 -0.608473 -1.401061 Vib (Bot) 15 0.236620D+00 -0.625948 -1.441298 Vib (V=0) 0.713571D+03 2.853437 6.570282 Vib (V=0) 1 0.442443D+01 0.645857 1.487141 Vib (V=0) 2 0.381239D+01 0.581197 1.338256 Vib (V=0) 3 0.179762D+01 0.254697 0.586461 Vib (V=0) 4 0.161201D+01 0.207367 0.477481 Vib (V=0) 5 0.154717D+01 0.189539 0.436429 Vib (V=0) 6 0.150015D+01 0.176135 0.405565 Vib (V=0) 7 0.143955D+01 0.158228 0.364334 Vib (V=0) 8 0.139334D+01 0.144057 0.331703 Vib (V=0) 9 0.135169D+01 0.130879 0.301359 Vib (V=0) 10 0.120747D+01 0.081876 0.188527 Vib (V=0) 11 0.116757D+01 0.067282 0.154922 Vib (V=0) 12 0.114192D+01 0.057634 0.132707 Vib (V=0) 13 0.109467D+01 0.039283 0.090453 Vib (V=0) 14 0.105739D+01 0.024234 0.055801 Vib (V=0) 15 0.105316D+01 0.022496 0.051798 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.512821D+06 5.709965 13.147681 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008439 0.000009189 0.000000218 2 1 0.000002725 -0.000003626 -0.000002373 3 1 0.000001150 0.000002627 -0.000001736 4 1 0.000001536 -0.000001771 -0.000000434 5 6 0.000011799 -0.000003435 -0.000020395 6 1 -0.000002816 0.000001308 0.000002657 7 6 0.000005100 0.000029297 0.000060805 8 1 -0.000002656 0.000002459 0.000011146 9 6 -0.000011743 -0.000009342 -0.000011802 10 1 0.000001549 0.000001537 -0.000000466 11 1 0.000003278 0.000002734 -0.000000364 12 6 0.000009850 0.000002093 -0.000000419 13 1 -0.000000333 -0.000000782 0.000002460 14 1 -0.000001727 -0.000002878 0.000002569 15 1 -0.000000825 -0.000001257 0.000004203 16 8 0.000008580 -0.000011523 0.000012080 17 8 -0.000008011 0.000010802 -0.000020063 18 1 0.000002478 -0.000000539 0.000003540 19 8 -0.002784422 -0.026705605 0.005100157 20 8 0.002772929 0.026678713 -0.005141784 ------------------------------------------------------------------- Cartesian Forces: Max 0.026705605 RMS 0.004988055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027313455 RMS 0.002928318 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 --- 0.00146 0.00229 0.00298 0.00441 0.00875 Eigenvalues --- 0.01270 0.02038 0.02746 0.03924 0.04281 Eigenvalues --- 0.04373 0.04477 0.04572 0.04631 0.04736 Eigenvalues --- 0.06268 0.06420 0.07166 0.07461 0.10750 Eigenvalues --- 0.12137 0.12342 0.13445 0.13747 0.14517 Eigenvalues --- 0.15860 0.17159 0.17478 0.18411 0.18872 Eigenvalues --- 0.20120 0.20901 0.22386 0.27542 0.28544 Eigenvalues --- 0.29212 0.30510 0.31245 0.33373 0.33603 Eigenvalues --- 0.34005 0.34111 0.34146 0.34371 0.34388 Eigenvalues --- 0.34774 0.34925 0.35429 0.38594 0.44658 Eigenvalues --- 0.48854 0.52384 0.592221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028691 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00000 0.00000 0.00001 0.00001 2.05793 R2 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R3 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R4 2.87713 -0.00001 0.00000 -0.00002 -0.00002 2.87711 R5 2.06705 0.00000 0.00000 -0.00001 -0.00001 2.06704 R6 2.84707 0.00001 0.00000 0.00007 0.00007 2.84713 R7 2.68632 0.00000 0.00000 -0.00003 -0.00003 2.68629 R8 2.81427 0.00000 0.00000 0.00005 0.00005 2.81432 R9 2.49463 -0.00005 0.00000 -0.00020 -0.00020 2.49443 R10 1.83569 0.00001 0.00000 0.00002 0.00002 1.83571 R11 2.06125 0.00000 0.00000 -0.00001 -0.00001 2.06124 R12 2.06340 0.00000 0.00000 -0.00001 -0.00001 2.06339 R13 2.90457 -0.00001 0.00000 -0.00004 -0.00004 2.90453 R14 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R15 2.05925 0.00000 0.00000 0.00001 0.00001 2.05926 R16 2.05883 0.00000 0.00000 0.00000 0.00000 2.05884 R17 2.68579 0.00002 0.00000 0.00006 0.00006 2.68585 R18 1.82231 0.00000 0.00000 0.00000 0.00000 1.82231 R19 2.82155 0.02731 0.00000 0.00000 0.00000 2.82155 A1 1.90013 0.00000 0.00000 -0.00002 -0.00002 1.90011 A2 1.89395 0.00000 0.00000 0.00000 0.00000 1.89395 A3 1.91626 0.00000 0.00000 0.00004 0.00004 1.91629 A4 1.90508 0.00000 0.00000 -0.00002 -0.00002 1.90506 A5 1.92125 0.00000 0.00000 -0.00002 -0.00002 1.92123 A6 1.92673 0.00000 0.00000 0.00002 0.00002 1.92676 A7 1.92395 0.00000 0.00000 0.00003 0.00003 1.92398 A8 1.94980 0.00000 0.00000 -0.00005 -0.00005 1.94974 A9 1.83439 0.00000 0.00000 -0.00003 -0.00003 1.83436 A10 1.89327 0.00000 0.00000 -0.00005 -0.00005 1.89322 A11 1.89394 0.00000 0.00000 0.00004 0.00004 1.89399 A12 1.96754 0.00000 0.00000 0.00006 0.00006 1.96760 A13 2.13647 -0.00001 0.00000 -0.00014 -0.00014 2.13633 A14 2.08592 0.00001 0.00000 0.00015 0.00015 2.08608 A15 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 A16 1.90100 0.00000 0.00000 -0.00001 -0.00001 1.90099 A17 1.90631 0.00000 0.00000 -0.00001 -0.00001 1.90629 A18 1.95172 0.00000 0.00000 -0.00005 -0.00005 1.95167 A19 1.87891 0.00000 0.00000 0.00003 0.00003 1.87894 A20 1.91309 0.00000 0.00000 0.00001 0.00001 1.91309 A21 1.91135 0.00000 0.00000 0.00004 0.00004 1.91139 A22 1.93429 0.00000 0.00000 0.00001 0.00001 1.93431 A23 1.92653 0.00000 0.00000 -0.00002 -0.00002 1.92651 A24 1.92767 0.00000 0.00000 -0.00003 -0.00003 1.92765 A25 1.89505 0.00000 0.00000 0.00003 0.00003 1.89508 A26 1.88852 0.00000 0.00000 0.00002 0.00002 1.88854 A27 1.89061 0.00000 0.00000 -0.00001 -0.00001 1.89059 A28 1.89055 0.00000 0.00000 0.00001 0.00001 1.89056 A29 1.75842 -0.00001 0.00000 -0.00008 -0.00008 1.75834 A30 1.96111 0.00002 0.00000 0.00017 0.00017 1.96128 A31 1.74654 0.00000 0.00000 0.00004 0.00004 1.74658 D1 -1.03152 0.00000 0.00000 0.00037 0.00037 -1.03116 D2 1.07488 0.00000 0.00000 0.00029 0.00029 1.07516 D3 -3.06911 0.00000 0.00000 0.00032 0.00032 -3.06879 D4 1.06001 0.00000 0.00000 0.00035 0.00035 1.06036 D5 -3.11678 0.00000 0.00000 0.00027 0.00027 -3.11650 D6 -0.97758 0.00000 0.00000 0.00030 0.00030 -0.97728 D7 -3.11885 0.00000 0.00000 0.00033 0.00033 -3.11852 D8 -1.01245 0.00000 0.00000 0.00025 0.00025 -1.01220 D9 1.12675 0.00000 0.00000 0.00028 0.00028 1.12703 D10 -1.98038 0.00000 0.00000 0.00005 0.00005 -1.98033 D11 1.22360 0.00000 0.00000 -0.00001 -0.00001 1.22358 D12 0.14381 0.00000 0.00000 0.00002 0.00002 0.14383 D13 -2.93539 0.00000 0.00000 -0.00005 -0.00005 -2.93543 D14 2.24167 0.00000 0.00000 0.00008 0.00008 2.24175 D15 -0.83753 0.00000 0.00000 0.00001 0.00001 -0.83752 D16 3.04107 0.00000 0.00000 0.00027 0.00027 3.04134 D17 0.98307 0.00000 0.00000 0.00023 0.00023 0.98329 D18 -1.11441 0.00000 0.00000 0.00022 0.00022 -1.11418 D19 2.60203 0.00000 0.00000 0.00017 0.00017 2.60220 D20 0.55434 0.00000 0.00000 0.00014 0.00014 0.55448 D21 -1.56412 0.00000 0.00000 0.00013 0.00013 -1.56398 D22 -0.60104 0.00000 0.00000 0.00024 0.00024 -0.60080 D23 -2.64874 0.00000 0.00000 0.00021 0.00021 -2.64852 D24 1.51600 0.00000 0.00000 0.00020 0.00020 1.51620 D25 1.24334 -0.00001 0.00000 -0.00055 -0.00055 1.24279 D26 -1.83862 -0.00001 0.00000 -0.00061 -0.00061 -1.83922 D27 1.04023 0.00000 0.00000 0.00004 0.00004 1.04027 D28 3.14038 0.00000 0.00000 0.00007 0.00007 3.14045 D29 -1.05249 0.00000 0.00000 0.00003 0.00003 -1.05246 D30 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13293 D31 -1.03277 0.00000 0.00000 0.00003 0.00003 -1.03275 D32 1.05754 0.00000 0.00000 -0.00002 -0.00002 1.05753 D33 -1.07531 0.00000 0.00000 0.00007 0.00007 -1.07524 D34 1.02484 0.00000 0.00000 0.00010 0.00010 1.02494 D35 3.11516 0.00000 0.00000 0.00005 0.00005 3.11521 D36 1.51429 0.00000 0.00000 0.00014 0.00014 1.51443 D37 -1.84782 0.00000 0.00000 0.00015 0.00015 -1.84766 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.648220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5225 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5066 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4892 -DE/DX = 0.0 ! ! R9 R(7,19) 1.3201 -DE/DX = 0.0 ! ! R10 R(8,17) 0.9714 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.537 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0895 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4213 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9643 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4931 -DE/DX = 0.0273 ! ! A1 A(2,1,3) 108.8695 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5154 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7933 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1529 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0793 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3936 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2343 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.715 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.1026 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4765 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.515 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.7315 -DE/DX = 0.0 ! ! A13 A(5,7,9) 122.411 -DE/DX = 0.0 ! ! A14 A(5,7,19) 119.5147 -DE/DX = 0.0 ! ! A15 A(9,7,19) 117.9816 -DE/DX = 0.0 ! ! A16 A(7,9,10) 108.9193 -DE/DX = 0.0 ! ! A17 A(7,9,11) 109.2234 -DE/DX = 0.0 ! ! A18 A(7,9,12) 111.8253 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.6536 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.6118 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.5122 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.8269 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.3823 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.4474 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.5782 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.2041 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.3237 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.3207 -DE/DX = 0.0 ! ! A29 A(8,17,16) 100.7499 -DE/DX = 0.0 ! ! A30 A(7,19,20) 112.3633 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.0693 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.1019 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.5859 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -175.8471 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.7341 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -178.5781 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -56.0112 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.6967 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -58.0089 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 64.5581 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) -113.4677 -DE/DX = 0.0 ! ! D11 D(1,5,7,19) 70.107 -DE/DX = 0.0 ! ! D12 D(6,5,7,9) 8.2399 -DE/DX = 0.0 ! ! D13 D(6,5,7,19) -168.1854 -DE/DX = 0.0 ! ! D14 D(16,5,7,9) 128.4384 -DE/DX = 0.0 ! ! D15 D(16,5,7,19) -47.9869 -DE/DX = 0.0 ! ! D16 D(1,5,16,17) 174.2407 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 56.3256 -DE/DX = 0.0 ! ! D18 D(7,5,16,17) -63.8508 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 149.0856 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 31.7612 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -89.6173 -DE/DX = 0.0 ! ! D22 D(19,7,9,10) -34.437 -DE/DX = 0.0 ! ! D23 D(19,7,9,11) -151.7614 -DE/DX = 0.0 ! ! D24 D(19,7,9,12) 86.8602 -DE/DX = 0.0 ! ! D25 D(5,7,19,20) 71.2379 -DE/DX = 0.0 ! ! D26 D(9,7,19,20) -105.3449 -DE/DX = 0.0 ! ! D27 D(7,9,12,13) 59.6008 -DE/DX = 0.0 ! ! D28 D(7,9,12,14) 179.9306 -DE/DX = 0.0 ! ! D29 D(7,9,12,15) -60.3031 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -179.5033 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) -59.1735 -DE/DX = 0.0 ! ! D32 D(10,9,12,15) 60.5928 -DE/DX = 0.0 ! ! D33 D(11,9,12,13) -61.6106 -DE/DX = 0.0 ! ! D34 D(11,9,12,14) 58.7192 -DE/DX = 0.0 ! ! D35 D(11,9,12,15) 178.4855 -DE/DX = 0.0 ! ! D36 D(5,16,17,8) 86.7623 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 19:45:53 2017.