Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168362/Gau-31256.inp" -scrdir="/scratch/8168362/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31261. 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 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-p609.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.00421 -2.30194 1.77598 6 -0.52127 -2.22918 0.81711 1 0.08447 -2.73164 0.05644 1 -1.4787 -2.75138 0.90304 6 -0.75358 -0.7615 0.46467 1 -1.44543 -0.31855 1.18954 6 0.55046 0.06105 0.44279 1 0.95153 0.10804 1.46627 6 1.58098 -0.43311 -0.51376 1 1.23699 -0.93502 -1.41508 6 3.01003 -0.02219 -0.40877 1 3.67601 -0.75932 -0.87368 1 3.3175 0.11797 0.63538 1 3.19105 0.93891 -0.92032 8 -1.40628 -0.77608 -0.81689 8 -2.05883 0.51059 -1.03208 1 -1.36331 0.98432 -1.5292 8 0.30288 1.43792 0.02136 8 -0.57813 2.08453 0.99181 1 -1.45123 1.90251 0.58569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0956 estimate D2E/DX2 ! ! R6 R(5,7) 1.5419 estimate D2E/DX2 ! ! R7 R(5,15) 1.4383 estimate D2E/DX2 ! ! R8 R(7,8) 1.1003 estimate D2E/DX2 ! ! R9 R(7,9) 1.4903 estimate D2E/DX2 ! ! R10 R(7,18) 1.4611 estimate D2E/DX2 ! ! R11 R(9,10) 1.0875 estimate D2E/DX2 ! ! R12 R(9,11) 1.4907 estimate D2E/DX2 ! ! R13 R(11,12) 1.0968 estimate D2E/DX2 ! ! R14 R(11,13) 1.0975 estimate D2E/DX2 ! ! R15 R(11,14) 1.1037 estimate D2E/DX2 ! ! R16 R(15,16) 1.4587 estimate D2E/DX2 ! ! R17 R(16,17) 0.9774 estimate D2E/DX2 ! ! R18 R(18,19) 1.4615 estimate D2E/DX2 ! ! R19 R(19,20) 0.98 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.195 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6177 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7971 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6512 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4064 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1051 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3857 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7864 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.3623 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1339 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.882 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.1204 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.5338 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.6463 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.3154 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.0475 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.8478 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.1525 estimate D2E/DX2 ! ! A19 A(7,9,10) 117.7917 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.7549 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.2645 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.5296 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.7644 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.3849 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.6022 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.8097 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.4873 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.9974 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.6162 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.1201 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.3526 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.9511 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 55.6974 estimate D2E/DX2 ! ! D3 D(1,2,5,15) 178.3114 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.2094 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -64.1421 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 58.472 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.5927 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 175.2412 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -62.1448 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -66.241 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 58.5491 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 176.44 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 55.5499 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -179.66 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -61.7691 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 175.0128 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -60.1971 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 57.6938 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 161.2953 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 44.5297 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -75.664 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 29.9917 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -162.5662 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 153.4468 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -39.1112 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -91.8887 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 75.5533 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 62.8045 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -55.5333 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -173.137 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 155.8215 estimate D2E/DX2 ! ! D32 D(7,9,11,13) 34.0354 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -84.9459 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -36.9161 estimate D2E/DX2 ! ! D35 D(10,9,11,13) -158.7022 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 82.3165 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 94.0345 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -92.2571 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.004205 -2.301939 1.775976 2 6 0 -0.521268 -2.229177 0.817114 3 1 0 0.084470 -2.731643 0.056439 4 1 0 -1.478704 -2.751375 0.903042 5 6 0 -0.753576 -0.761501 0.464674 6 1 0 -1.445427 -0.318553 1.189539 7 6 0 0.550459 0.061047 0.442788 8 1 0 0.951530 0.108043 1.466267 9 6 0 1.580984 -0.433105 -0.513755 10 1 0 1.236989 -0.935018 -1.415084 11 6 0 3.010032 -0.022190 -0.408774 12 1 0 3.676007 -0.759318 -0.873676 13 1 0 3.317496 0.117973 0.635379 14 1 0 3.191046 0.938912 -0.920318 15 8 0 -1.406280 -0.776084 -0.816887 16 8 0 -2.058828 0.510592 -1.032075 17 1 0 -1.363308 0.984321 -1.529203 18 8 0 0.302882 1.437917 0.021357 19 8 0 -0.578133 2.084530 0.991813 20 1 0 -1.451225 1.902508 0.585691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095825 0.000000 3 H 1.774231 1.094540 0.000000 4 H 1.778490 1.093964 1.777819 0.000000 5 C 2.160253 1.527172 2.179550 2.162770 0.000000 6 H 2.525700 2.154821 3.073679 2.449859 1.095577 7 C 2.767578 2.556139 2.857539 3.498436 1.541938 8 H 2.607941 2.837804 3.286826 3.794671 2.160250 9 C 3.349872 3.068640 2.801420 4.091868 2.552516 10 H 3.683896 3.122343 2.592594 4.005977 2.743346 11 C 4.359516 4.340930 4.014533 5.414616 3.933731 12 H 4.783562 4.757770 4.201704 5.804831 4.627352 13 H 4.258501 4.503138 4.348326 5.595385 4.168482 14 H 5.284796 5.180418 4.906918 6.224904 4.513275 15 O 3.322746 2.358958 2.609453 2.620148 1.438275 16 O 4.477900 3.645535 4.036171 3.836880 2.358423 17 H 4.857345 4.067039 4.291702 4.459210 2.719414 18 O 4.141789 3.841879 4.175424 4.636980 2.479934 19 O 4.493900 4.317618 4.950706 4.919846 2.899750 20 H 4.605695 4.241367 4.910583 4.664772 2.756502 6 7 8 9 10 6 H 0.000000 7 C 2.164554 0.000000 8 H 2.450299 1.100262 0.000000 9 C 3.474694 1.490350 2.146984 0.000000 10 H 3.789386 2.217015 3.077604 1.087494 0.000000 11 C 4.742737 2.604148 2.787502 1.490654 2.233740 12 H 5.538972 3.489287 3.694648 2.150600 2.504556 13 H 4.814881 2.774315 2.507642 2.153989 3.105108 14 H 5.246865 3.098613 3.376620 2.154071 2.752226 15 O 2.058303 2.473135 3.399079 3.022130 2.714769 16 O 2.449349 3.030790 3.932685 3.795715 3.619239 17 H 3.015921 2.898911 3.885766 3.421854 3.233950 18 O 2.739785 1.461051 2.068109 2.328221 2.926899 19 O 2.562441 2.381099 2.543910 3.642390 4.266789 20 H 2.301690 2.723626 3.125500 3.982231 4.391031 11 12 13 14 15 11 C 0.000000 12 H 1.096820 0.000000 13 H 1.097468 1.781970 0.000000 14 H 1.103703 1.766734 1.763554 0.000000 15 O 4.498747 5.082632 5.022198 4.907883 0.000000 16 O 5.134754 5.875891 5.642642 5.268503 1.458650 17 H 4.625422 5.372587 5.229331 4.595100 1.899544 18 O 3.105734 4.123942 3.347712 3.078514 2.919878 19 O 4.390312 5.446579 4.378392 4.378972 3.484298 20 H 4.959459 5.958488 5.091928 4.974662 3.023921 16 17 18 19 20 16 O 0.000000 17 H 0.977396 0.000000 18 O 2.747239 2.320813 0.000000 19 O 2.960720 2.860504 1.461534 0.000000 20 H 2.218959 2.307287 1.900318 0.979978 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004205 2.301939 1.775976 2 6 0 0.521268 2.229177 0.817114 3 1 0 -0.084470 2.731643 0.056439 4 1 0 1.478704 2.751375 0.903042 5 6 0 0.753576 0.761501 0.464674 6 1 0 1.445427 0.318553 1.189539 7 6 0 -0.550459 -0.061047 0.442788 8 1 0 -0.951530 -0.108043 1.466267 9 6 0 -1.580984 0.433105 -0.513755 10 1 0 -1.236989 0.935018 -1.415084 11 6 0 -3.010032 0.022191 -0.408774 12 1 0 -3.676007 0.759319 -0.873676 13 1 0 -3.317496 -0.117972 0.635379 14 1 0 -3.191046 -0.938911 -0.920318 15 8 0 1.406280 0.776084 -0.816887 16 8 0 2.058828 -0.510593 -1.032075 17 1 0 1.363308 -0.984321 -1.529203 18 8 0 -0.302882 -1.437917 0.021357 19 8 0 0.578132 -2.084530 0.991813 20 1 0 1.451225 -1.902508 0.585691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7526088 1.3309320 0.9772527 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.6786869947 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.6668080668 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.836727401 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32293 -19.31930 -19.31928 -19.30857 -10.35592 Alpha occ. eigenvalues -- -10.35537 -10.31607 -10.29495 -10.29308 -1.23194 Alpha occ. eigenvalues -- -1.21441 -1.03484 -1.01313 -0.89477 -0.85965 Alpha occ. eigenvalues -- -0.79028 -0.72437 -0.67529 -0.63418 -0.62393 Alpha occ. eigenvalues -- -0.59281 -0.56022 -0.55160 -0.53841 -0.53522 Alpha occ. eigenvalues -- -0.50520 -0.49810 -0.49055 -0.48349 -0.46335 Alpha occ. eigenvalues -- -0.45184 -0.44105 -0.40001 -0.39607 -0.38583 Alpha occ. eigenvalues -- -0.35329 -0.29882 Alpha virt. eigenvalues -- 0.02855 0.03397 0.03781 0.03871 0.05226 Alpha virt. eigenvalues -- 0.05313 0.05665 0.06114 0.06432 0.07812 Alpha virt. eigenvalues -- 0.08044 0.08445 0.09176 0.10408 0.10907 Alpha virt. eigenvalues -- 0.11254 0.11552 0.11811 0.11968 0.12185 Alpha virt. eigenvalues -- 0.12537 0.13092 0.13661 0.14806 0.15424 Alpha virt. eigenvalues -- 0.15614 0.16022 0.16137 0.16590 0.17498 Alpha virt. eigenvalues -- 0.18538 0.19405 0.19630 0.20201 0.20312 Alpha virt. eigenvalues -- 0.20961 0.21351 0.21584 0.22380 0.22716 Alpha virt. eigenvalues -- 0.23110 0.23486 0.24365 0.24545 0.24994 Alpha virt. eigenvalues -- 0.25488 0.26239 0.26422 0.27215 0.27718 Alpha virt. eigenvalues -- 0.28113 0.28592 0.28764 0.29846 0.30416 Alpha virt. eigenvalues -- 0.31125 0.31387 0.32314 0.32451 0.32744 Alpha virt. eigenvalues -- 0.33438 0.34022 0.34673 0.35006 0.35167 Alpha virt. eigenvalues -- 0.35797 0.36071 0.36690 0.37352 0.37745 Alpha virt. eigenvalues -- 0.37849 0.38620 0.38966 0.39163 0.40003 Alpha virt. eigenvalues -- 0.40212 0.41422 0.41712 0.41847 0.42544 Alpha virt. eigenvalues -- 0.42574 0.43289 0.43711 0.44795 0.45045 Alpha virt. eigenvalues -- 0.45652 0.45760 0.46315 0.46455 0.46778 Alpha virt. eigenvalues -- 0.47093 0.47799 0.48535 0.48681 0.49816 Alpha virt. eigenvalues -- 0.49883 0.50652 0.51486 0.51706 0.51724 Alpha virt. eigenvalues -- 0.52787 0.53344 0.54192 0.54438 0.54926 Alpha virt. eigenvalues -- 0.55308 0.55462 0.55928 0.56637 0.56879 Alpha virt. eigenvalues -- 0.58287 0.58622 0.59127 0.59310 0.60539 Alpha virt. eigenvalues -- 0.61569 0.62269 0.63066 0.63500 0.64276 Alpha virt. eigenvalues -- 0.65132 0.65629 0.66311 0.67441 0.67867 Alpha virt. eigenvalues -- 0.68999 0.69981 0.70980 0.72643 0.73155 Alpha virt. eigenvalues -- 0.73720 0.74642 0.74877 0.75564 0.76082 Alpha virt. eigenvalues -- 0.76751 0.77072 0.78151 0.78564 0.79781 Alpha virt. eigenvalues -- 0.80030 0.81259 0.81532 0.81930 0.82630 Alpha virt. eigenvalues -- 0.82835 0.83811 0.85578 0.85700 0.86347 Alpha virt. eigenvalues -- 0.86653 0.87319 0.87757 0.88588 0.89265 Alpha virt. eigenvalues -- 0.90029 0.90396 0.90998 0.91137 0.91853 Alpha virt. eigenvalues -- 0.92305 0.93664 0.94523 0.94597 0.95709 Alpha virt. eigenvalues -- 0.96185 0.96999 0.97214 0.97921 0.98354 Alpha virt. eigenvalues -- 0.98925 0.99503 1.00321 1.00873 1.01249 Alpha virt. eigenvalues -- 1.01981 1.02576 1.03313 1.04625 1.05384 Alpha virt. eigenvalues -- 1.05672 1.06160 1.06758 1.07088 1.07614 Alpha virt. eigenvalues -- 1.08293 1.08817 1.09694 1.09985 1.10435 Alpha virt. eigenvalues -- 1.11312 1.12322 1.12920 1.13252 1.13709 Alpha virt. eigenvalues -- 1.14422 1.15046 1.15508 1.15901 1.17159 Alpha virt. eigenvalues -- 1.18255 1.18709 1.19990 1.20686 1.21151 Alpha virt. eigenvalues -- 1.21841 1.22588 1.23176 1.23963 1.24672 Alpha virt. eigenvalues -- 1.24978 1.26022 1.26666 1.27320 1.27689 Alpha virt. eigenvalues -- 1.28685 1.29153 1.30101 1.31698 1.32908 Alpha virt. eigenvalues -- 1.33005 1.34161 1.35567 1.36023 1.36969 Alpha virt. eigenvalues -- 1.38237 1.39315 1.39991 1.40126 1.40185 Alpha virt. eigenvalues -- 1.42055 1.42516 1.43338 1.45068 1.45275 Alpha virt. eigenvalues -- 1.46350 1.46636 1.47379 1.48680 1.48750 Alpha virt. eigenvalues -- 1.49591 1.50280 1.50939 1.51593 1.51800 Alpha virt. eigenvalues -- 1.52534 1.52958 1.54865 1.55642 1.56004 Alpha virt. eigenvalues -- 1.56185 1.56912 1.57258 1.57737 1.59452 Alpha virt. eigenvalues -- 1.60195 1.60747 1.61774 1.62397 1.63045 Alpha virt. eigenvalues -- 1.63753 1.64129 1.64648 1.66106 1.67370 Alpha virt. eigenvalues -- 1.67730 1.68726 1.69496 1.70209 1.70951 Alpha virt. eigenvalues -- 1.71278 1.72841 1.72995 1.74564 1.75483 Alpha virt. eigenvalues -- 1.76297 1.77056 1.78522 1.79422 1.79553 Alpha virt. eigenvalues -- 1.80134 1.81886 1.82624 1.82773 1.83979 Alpha virt. eigenvalues -- 1.84416 1.85053 1.86098 1.86732 1.87943 Alpha virt. eigenvalues -- 1.89289 1.89665 1.91109 1.91695 1.92954 Alpha virt. eigenvalues -- 1.93769 1.95050 1.96444 1.97347 1.98570 Alpha virt. eigenvalues -- 1.99892 2.00810 2.01999 2.03261 2.05014 Alpha virt. eigenvalues -- 2.05758 2.06448 2.07956 2.08839 2.09536 Alpha virt. eigenvalues -- 2.09981 2.12346 2.12860 2.13008 2.14119 Alpha virt. eigenvalues -- 2.15526 2.16281 2.16715 2.17524 2.18924 Alpha virt. eigenvalues -- 2.19889 2.20367 2.23303 2.23740 2.25059 Alpha virt. eigenvalues -- 2.25470 2.26802 2.28907 2.29833 2.30279 Alpha virt. eigenvalues -- 2.31245 2.33643 2.34327 2.35462 2.35604 Alpha virt. eigenvalues -- 2.36770 2.39526 2.40204 2.42200 2.42612 Alpha virt. eigenvalues -- 2.45918 2.46133 2.47642 2.49413 2.50038 Alpha virt. eigenvalues -- 2.52385 2.54796 2.56814 2.57672 2.58387 Alpha virt. eigenvalues -- 2.59937 2.60665 2.64766 2.66916 2.67334 Alpha virt. eigenvalues -- 2.69264 2.70617 2.72662 2.73369 2.75679 Alpha virt. eigenvalues -- 2.76232 2.78605 2.78664 2.79919 2.81114 Alpha virt. eigenvalues -- 2.83786 2.83963 2.87931 2.89106 2.91442 Alpha virt. eigenvalues -- 2.92153 2.93571 2.95411 2.96120 2.98889 Alpha virt. eigenvalues -- 3.01482 3.02213 3.03931 3.05794 3.06216 Alpha virt. eigenvalues -- 3.11538 3.12445 3.13605 3.13748 3.16420 Alpha virt. eigenvalues -- 3.18494 3.19439 3.20875 3.21735 3.23158 Alpha virt. eigenvalues -- 3.26030 3.26568 3.29172 3.30313 3.30975 Alpha virt. eigenvalues -- 3.33218 3.35916 3.37499 3.38079 3.38991 Alpha virt. eigenvalues -- 3.41112 3.42305 3.44457 3.44582 3.45948 Alpha virt. eigenvalues -- 3.47461 3.48082 3.49567 3.50521 3.52031 Alpha virt. eigenvalues -- 3.53314 3.53723 3.55754 3.56245 3.57477 Alpha virt. eigenvalues -- 3.58206 3.59340 3.60750 3.63905 3.65221 Alpha virt. eigenvalues -- 3.65484 3.66874 3.67575 3.69547 3.72187 Alpha virt. eigenvalues -- 3.73282 3.74847 3.75312 3.76696 3.77737 Alpha virt. eigenvalues -- 3.77965 3.80155 3.80643 3.82847 3.85771 Alpha virt. eigenvalues -- 3.86670 3.87674 3.88148 3.90167 3.90936 Alpha virt. eigenvalues -- 3.93434 3.94609 3.95849 3.96998 3.98912 Alpha virt. eigenvalues -- 4.00150 4.01268 4.02087 4.03408 4.04571 Alpha virt. eigenvalues -- 4.05727 4.06008 4.07919 4.09715 4.10648 Alpha virt. eigenvalues -- 4.12247 4.14325 4.15224 4.16129 4.17077 Alpha virt. eigenvalues -- 4.17928 4.19240 4.20564 4.21838 4.22844 Alpha virt. eigenvalues -- 4.24187 4.25872 4.27028 4.28645 4.31617 Alpha virt. eigenvalues -- 4.31711 4.34163 4.34736 4.36062 4.37668 Alpha virt. eigenvalues -- 4.39813 4.41449 4.42895 4.44590 4.46686 Alpha virt. eigenvalues -- 4.47669 4.48642 4.49644 4.50491 4.52563 Alpha virt. eigenvalues -- 4.53924 4.54730 4.56473 4.58403 4.59874 Alpha virt. eigenvalues -- 4.61758 4.62655 4.63864 4.65013 4.65771 Alpha virt. eigenvalues -- 4.66570 4.67318 4.70943 4.72114 4.73145 Alpha virt. eigenvalues -- 4.75029 4.78030 4.78738 4.79420 4.83893 Alpha virt. eigenvalues -- 4.85111 4.87256 4.89042 4.90639 4.92379 Alpha virt. eigenvalues -- 4.93331 4.95504 4.97218 4.98458 5.00177 Alpha virt. eigenvalues -- 5.00697 5.02909 5.05469 5.06389 5.06748 Alpha virt. eigenvalues -- 5.08352 5.09469 5.10771 5.12505 5.14816 Alpha virt. eigenvalues -- 5.15486 5.16238 5.18327 5.19841 5.20790 Alpha virt. eigenvalues -- 5.23439 5.23749 5.24813 5.26663 5.28053 Alpha virt. eigenvalues -- 5.29343 5.32409 5.35237 5.36646 5.37418 Alpha virt. eigenvalues -- 5.38874 5.42421 5.46087 5.50997 5.51791 Alpha virt. eigenvalues -- 5.52563 5.56217 5.58515 5.60236 5.62828 Alpha virt. eigenvalues -- 5.66562 5.70836 5.75407 5.79268 5.83598 Alpha virt. eigenvalues -- 5.86525 5.89476 5.90059 5.93941 5.94320 Alpha virt. eigenvalues -- 5.98692 5.99941 6.04444 6.05913 6.12780 Alpha virt. eigenvalues -- 6.13876 6.29539 6.30689 6.33358 6.39297 Alpha virt. eigenvalues -- 6.43647 6.45211 6.48548 6.48795 6.49878 Alpha virt. eigenvalues -- 6.51721 6.52779 6.53486 6.54737 6.55981 Alpha virt. eigenvalues -- 6.60468 6.62168 6.64570 6.69246 6.72924 Alpha virt. eigenvalues -- 6.74630 6.75371 6.79821 6.82804 6.85269 Alpha virt. eigenvalues -- 6.87603 6.91350 6.92682 6.93802 6.95289 Alpha virt. eigenvalues -- 6.96294 7.00838 7.01460 7.01871 7.02988 Alpha virt. eigenvalues -- 7.06255 7.07955 7.11586 7.13007 7.15567 Alpha virt. eigenvalues -- 7.28023 7.28719 7.32923 7.37300 7.42851 Alpha virt. eigenvalues -- 7.43371 7.56371 7.61264 7.69379 7.71380 Alpha virt. eigenvalues -- 7.75762 7.79237 8.13380 8.15448 8.32507 Alpha virt. eigenvalues -- 8.36554 14.72057 15.03061 15.17819 15.75061 Alpha virt. eigenvalues -- 16.37213 16.89157 17.46612 18.23807 19.20801 Beta occ. eigenvalues -- -19.32287 -19.31929 -19.31792 -19.30782 -10.35619 Beta occ. eigenvalues -- -10.35578 -10.30512 -10.29485 -10.29374 -1.23126 Beta occ. eigenvalues -- -1.21203 -1.03340 -1.00981 -0.88175 -0.85271 Beta occ. eigenvalues -- -0.78799 -0.71520 -0.66751 -0.62735 -0.62097 Beta occ. eigenvalues -- -0.59060 -0.55599 -0.55022 -0.53495 -0.53030 Beta occ. eigenvalues -- -0.49606 -0.49212 -0.48740 -0.48234 -0.45884 Beta occ. eigenvalues -- -0.45018 -0.43682 -0.39934 -0.39441 -0.38363 Beta occ. eigenvalues -- -0.35197 Beta virt. eigenvalues -- -0.01248 0.03009 0.03558 0.03872 0.04007 Beta virt. eigenvalues -- 0.05471 0.05486 0.05842 0.06196 0.06680 Beta virt. eigenvalues -- 0.07922 0.08216 0.08515 0.09514 0.10612 Beta virt. eigenvalues -- 0.11022 0.11490 0.11628 0.11896 0.12151 Beta virt. eigenvalues -- 0.12523 0.12770 0.13187 0.13791 0.14933 Beta virt. eigenvalues -- 0.15493 0.15763 0.16156 0.16294 0.16731 Beta virt. eigenvalues -- 0.17909 0.18672 0.19494 0.19751 0.20328 Beta virt. eigenvalues -- 0.20368 0.21057 0.21480 0.21750 0.22463 Beta virt. eigenvalues -- 0.22959 0.23185 0.23594 0.24588 0.24712 Beta virt. eigenvalues -- 0.25160 0.25585 0.26375 0.26505 0.27361 Beta virt. eigenvalues -- 0.27786 0.28249 0.28755 0.29051 0.29924 Beta virt. eigenvalues -- 0.30544 0.31312 0.31499 0.32330 0.32576 Beta virt. eigenvalues -- 0.32880 0.33572 0.34215 0.34846 0.35140 Beta virt. eigenvalues -- 0.35478 0.35967 0.36221 0.36845 0.37621 Beta virt. eigenvalues -- 0.37808 0.37914 0.38722 0.39112 0.39244 Beta virt. eigenvalues -- 0.40117 0.40371 0.41537 0.41844 0.42139 Beta virt. eigenvalues -- 0.42676 0.42697 0.43311 0.43738 0.44905 Beta virt. eigenvalues -- 0.45095 0.45785 0.45925 0.46416 0.46510 Beta virt. eigenvalues -- 0.47007 0.47109 0.47850 0.48537 0.48786 Beta virt. eigenvalues -- 0.49813 0.50022 0.50856 0.51647 0.51766 Beta virt. eigenvalues -- 0.51801 0.52847 0.53444 0.54202 0.54563 Beta virt. eigenvalues -- 0.55035 0.55346 0.55601 0.56013 0.56852 Beta virt. eigenvalues -- 0.56881 0.58386 0.58604 0.59272 0.59371 Beta virt. eigenvalues -- 0.60619 0.61578 0.62295 0.63069 0.63577 Beta virt. eigenvalues -- 0.64507 0.65245 0.65665 0.66384 0.67363 Beta virt. eigenvalues -- 0.68062 0.68956 0.70045 0.71007 0.72662 Beta virt. eigenvalues -- 0.73242 0.73748 0.74666 0.75027 0.75571 Beta virt. eigenvalues -- 0.76184 0.76780 0.77215 0.78406 0.78606 Beta virt. eigenvalues -- 0.79875 0.80030 0.81285 0.81532 0.82108 Beta virt. eigenvalues -- 0.82671 0.82922 0.83923 0.85664 0.85768 Beta virt. eigenvalues -- 0.86329 0.86694 0.87379 0.87854 0.88730 Beta virt. eigenvalues -- 0.89327 0.90050 0.90567 0.91067 0.91209 Beta virt. eigenvalues -- 0.91901 0.92569 0.93717 0.94534 0.94714 Beta virt. eigenvalues -- 0.95822 0.96211 0.97041 0.97402 0.97943 Beta virt. eigenvalues -- 0.98437 0.99026 0.99485 1.00374 1.00900 Beta virt. eigenvalues -- 1.01265 1.02050 1.02670 1.03375 1.04616 Beta virt. eigenvalues -- 1.05473 1.05644 1.06134 1.06751 1.07152 Beta virt. eigenvalues -- 1.07645 1.08373 1.08847 1.09707 1.10112 Beta virt. eigenvalues -- 1.10414 1.11323 1.12446 1.12943 1.13266 Beta virt. eigenvalues -- 1.13789 1.14456 1.15076 1.15586 1.16111 Beta virt. eigenvalues -- 1.17146 1.18252 1.18736 1.20025 1.20694 Beta virt. eigenvalues -- 1.21202 1.21882 1.22680 1.23128 1.24067 Beta virt. eigenvalues -- 1.24735 1.24922 1.25940 1.26788 1.27387 Beta virt. eigenvalues -- 1.27806 1.28701 1.29174 1.30143 1.31737 Beta virt. eigenvalues -- 1.32894 1.32995 1.34217 1.35549 1.36053 Beta virt. eigenvalues -- 1.37133 1.38282 1.39379 1.39948 1.40117 Beta virt. eigenvalues -- 1.40143 1.42139 1.42469 1.43404 1.45118 Beta virt. eigenvalues -- 1.45327 1.46382 1.46763 1.47606 1.48716 Beta virt. eigenvalues -- 1.48921 1.49719 1.50328 1.50941 1.51695 Beta virt. eigenvalues -- 1.51952 1.52649 1.53038 1.54967 1.55800 Beta virt. eigenvalues -- 1.56056 1.56311 1.57061 1.57330 1.57881 Beta virt. eigenvalues -- 1.59569 1.60248 1.60770 1.61868 1.62712 Beta virt. eigenvalues -- 1.63098 1.63819 1.64425 1.64944 1.66201 Beta virt. eigenvalues -- 1.67566 1.67939 1.68923 1.69687 1.70238 Beta virt. eigenvalues -- 1.71086 1.71438 1.73029 1.73181 1.74683 Beta virt. eigenvalues -- 1.75564 1.76507 1.77176 1.78601 1.79555 Beta virt. eigenvalues -- 1.79865 1.80297 1.82011 1.82724 1.82841 Beta virt. eigenvalues -- 1.84228 1.84582 1.85107 1.86156 1.86868 Beta virt. eigenvalues -- 1.88178 1.89318 1.89709 1.91207 1.91814 Beta virt. eigenvalues -- 1.93150 1.93914 1.95215 1.96498 1.97483 Beta virt. eigenvalues -- 1.98716 2.00055 2.01133 2.02162 2.03372 Beta virt. eigenvalues -- 2.05305 2.06046 2.06532 2.08052 2.09080 Beta virt. eigenvalues -- 2.09645 2.10179 2.12478 2.12872 2.13165 Beta virt. eigenvalues -- 2.14369 2.15659 2.16373 2.16893 2.17852 Beta virt. eigenvalues -- 2.19093 2.20115 2.20566 2.23538 2.23839 Beta virt. eigenvalues -- 2.25160 2.25538 2.27037 2.29134 2.29914 Beta virt. eigenvalues -- 2.30518 2.31344 2.33836 2.34439 2.35568 Beta virt. eigenvalues -- 2.35643 2.36973 2.39764 2.40252 2.42478 Beta virt. eigenvalues -- 2.42863 2.46169 2.46299 2.48030 2.49529 Beta virt. eigenvalues -- 2.50077 2.52538 2.54923 2.56949 2.57746 Beta virt. eigenvalues -- 2.58570 2.60131 2.60743 2.64844 2.67001 Beta virt. eigenvalues -- 2.67427 2.69395 2.70979 2.72748 2.73571 Beta virt. eigenvalues -- 2.75771 2.76318 2.78695 2.78787 2.80051 Beta virt. eigenvalues -- 2.81314 2.84048 2.84112 2.88117 2.89636 Beta virt. eigenvalues -- 2.91625 2.92284 2.93768 2.95563 2.96413 Beta virt. eigenvalues -- 2.98942 3.02092 3.02445 3.04328 3.05963 Beta virt. eigenvalues -- 3.06910 3.12520 3.12948 3.13883 3.13970 Beta virt. eigenvalues -- 3.16582 3.18874 3.19823 3.21345 3.22074 Beta virt. eigenvalues -- 3.23393 3.26384 3.27044 3.29516 3.30845 Beta virt. eigenvalues -- 3.31651 3.33446 3.36447 3.37828 3.38932 Beta virt. eigenvalues -- 3.39877 3.41542 3.42557 3.44762 3.44879 Beta virt. eigenvalues -- 3.46109 3.47672 3.48751 3.49788 3.50665 Beta virt. eigenvalues -- 3.52188 3.53564 3.54030 3.56207 3.57218 Beta virt. eigenvalues -- 3.57909 3.58993 3.59724 3.62022 3.64487 Beta virt. eigenvalues -- 3.65489 3.65957 3.67417 3.68086 3.69937 Beta virt. eigenvalues -- 3.72506 3.73662 3.75252 3.75951 3.77331 Beta virt. eigenvalues -- 3.78077 3.78426 3.80519 3.81036 3.83212 Beta virt. eigenvalues -- 3.86431 3.87264 3.88189 3.88532 3.90689 Beta virt. eigenvalues -- 3.91694 3.94005 3.95018 3.96236 3.97318 Beta virt. eigenvalues -- 3.99392 4.00568 4.01471 4.02442 4.03654 Beta virt. eigenvalues -- 4.04956 4.05922 4.06279 4.08270 4.10078 Beta virt. eigenvalues -- 4.11113 4.12690 4.14472 4.15599 4.16630 Beta virt. eigenvalues -- 4.17326 4.18273 4.19607 4.21184 4.22239 Beta virt. eigenvalues -- 4.23101 4.24403 4.26038 4.27339 4.28752 Beta virt. eigenvalues -- 4.31845 4.32071 4.34416 4.35097 4.36184 Beta virt. eigenvalues -- 4.37982 4.39967 4.41762 4.43582 4.44874 Beta virt. eigenvalues -- 4.46979 4.47858 4.49188 4.49882 4.50673 Beta virt. eigenvalues -- 4.52775 4.54288 4.54887 4.56796 4.58621 Beta virt. eigenvalues -- 4.60266 4.62032 4.63074 4.64044 4.65236 Beta virt. eigenvalues -- 4.65904 4.66985 4.67829 4.71124 4.72292 Beta virt. eigenvalues -- 4.73505 4.75157 4.78147 4.78926 4.79663 Beta virt. eigenvalues -- 4.84150 4.85564 4.87439 4.89182 4.90860 Beta virt. eigenvalues -- 4.92550 4.93514 4.95767 4.97759 4.98654 Beta virt. eigenvalues -- 5.00407 5.01001 5.03008 5.05808 5.06875 Beta virt. eigenvalues -- 5.07095 5.08638 5.09580 5.11077 5.12879 Beta virt. eigenvalues -- 5.14942 5.15686 5.16433 5.18545 5.20106 Beta virt. eigenvalues -- 5.21092 5.23537 5.23998 5.25001 5.26846 Beta virt. eigenvalues -- 5.28301 5.29505 5.32485 5.35465 5.36734 Beta virt. eigenvalues -- 5.37569 5.39159 5.42625 5.46485 5.51233 Beta virt. eigenvalues -- 5.51968 5.52688 5.56420 5.58740 5.60336 Beta virt. eigenvalues -- 5.62975 5.66756 5.70911 5.75788 5.79734 Beta virt. eigenvalues -- 5.83819 5.86692 5.89570 5.90229 5.94225 Beta virt. eigenvalues -- 5.94579 5.99038 6.00049 6.04834 6.06043 Beta virt. eigenvalues -- 6.12858 6.13908 6.29663 6.31175 6.33405 Beta virt. eigenvalues -- 6.39340 6.43709 6.45344 6.48709 6.48907 Beta virt. eigenvalues -- 6.50042 6.51814 6.52836 6.53549 6.54826 Beta virt. eigenvalues -- 6.56106 6.60522 6.62252 6.64652 6.69325 Beta virt. eigenvalues -- 6.73014 6.74664 6.75504 6.79871 6.82969 Beta virt. eigenvalues -- 6.85306 6.87625 6.91470 6.92732 6.93892 Beta virt. eigenvalues -- 6.95325 6.96403 7.00935 7.01633 7.02089 Beta virt. eigenvalues -- 7.03047 7.06361 7.08014 7.11720 7.13071 Beta virt. eigenvalues -- 7.15648 7.28180 7.28767 7.32943 7.37567 Beta virt. eigenvalues -- 7.42957 7.43557 7.56507 7.61305 7.69533 Beta virt. eigenvalues -- 7.71452 7.75871 7.79356 8.13550 8.15504 Beta virt. eigenvalues -- 8.32649 8.36603 14.72204 15.03122 15.18046 Beta virt. eigenvalues -- 15.75076 16.38550 16.89174 17.46635 18.23900 Beta virt. eigenvalues -- 19.21229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360088 0.401094 -0.003908 -0.019140 -0.016782 0.004057 2 C 0.401094 6.509108 0.342956 0.540416 -0.394245 -0.296053 3 H -0.003908 0.342956 0.400337 -0.014788 -0.006581 0.000309 4 H -0.019140 0.540416 -0.014788 0.486243 -0.117078 -0.072215 5 C -0.016782 -0.394245 -0.006581 -0.117078 5.767559 0.414131 6 H 0.004057 -0.296053 0.000309 -0.072215 0.414131 0.750664 7 C 0.022473 0.038631 -0.063996 -0.004264 -0.146679 -0.175846 8 H 0.005592 0.027030 0.006508 -0.005742 -0.078725 -0.028785 9 C -0.025786 -0.045936 -0.016863 0.016508 0.151681 0.064874 10 H 0.003177 -0.028548 0.010466 -0.007054 -0.019688 0.015956 11 C 0.000467 0.006105 0.006362 -0.001299 -0.034213 -0.004947 12 H 0.000014 -0.001557 -0.000906 -0.000288 0.000739 -0.000048 13 H 0.000293 0.000940 0.000629 0.000040 0.004127 0.000450 14 H 0.000016 -0.001016 -0.000185 0.000030 -0.002569 -0.000199 15 O -0.005978 0.077024 0.023273 0.036620 -0.210534 -0.122056 16 O 0.002263 -0.002524 -0.005771 -0.003977 -0.024388 -0.033772 17 H 0.000253 0.003292 0.000052 -0.000380 0.006943 0.000093 18 O -0.001313 -0.015720 0.004497 -0.002044 0.014324 0.024442 19 O -0.001798 -0.004447 -0.000207 0.001045 0.005199 -0.014839 20 H -0.000565 -0.002853 -0.000560 0.000388 0.025279 -0.003593 7 8 9 10 11 12 1 H 0.022473 0.005592 -0.025786 0.003177 0.000467 0.000014 2 C 0.038631 0.027030 -0.045936 -0.028548 0.006105 -0.001557 3 H -0.063996 0.006508 -0.016863 0.010466 0.006362 -0.000906 4 H -0.004264 -0.005742 0.016508 -0.007054 -0.001299 -0.000288 5 C -0.146679 -0.078725 0.151681 -0.019688 -0.034213 0.000739 6 H -0.175846 -0.028785 0.064874 0.015956 -0.004947 -0.000048 7 C 6.005791 0.334698 -0.510544 0.001729 -0.013004 -0.005373 8 H 0.334698 0.692199 -0.270073 0.031691 0.019727 -0.008148 9 C -0.510544 -0.270073 7.308164 0.086131 -0.137798 -0.020770 10 H 0.001729 0.031691 0.086131 0.657995 -0.090543 -0.025019 11 C -0.013004 0.019727 -0.137798 -0.090543 6.017964 0.417459 12 H -0.005373 -0.008148 -0.020770 -0.025019 0.417459 0.379208 13 H -0.017117 0.001646 0.014070 0.007870 0.385995 -0.016494 14 H -0.007538 -0.003385 -0.007156 -0.014159 0.387450 0.008278 15 O 0.088352 0.014322 0.018421 0.004066 -0.003933 -0.000097 16 O -0.003270 -0.002485 -0.020834 -0.000475 0.001935 0.000037 17 H -0.020705 -0.000328 0.011245 -0.005685 0.002244 -0.000020 18 O -0.019505 -0.086012 -0.009958 -0.010089 0.005550 0.005010 19 O -0.044427 0.027843 -0.009999 -0.000781 -0.003186 -0.000592 20 H -0.030223 0.003038 0.008625 0.000618 -0.000250 0.000144 13 14 15 16 17 18 1 H 0.000293 0.000016 -0.005978 0.002263 0.000253 -0.001313 2 C 0.000940 -0.001016 0.077024 -0.002524 0.003292 -0.015720 3 H 0.000629 -0.000185 0.023273 -0.005771 0.000052 0.004497 4 H 0.000040 0.000030 0.036620 -0.003977 -0.000380 -0.002044 5 C 0.004127 -0.002569 -0.210534 -0.024388 0.006943 0.014324 6 H 0.000450 -0.000199 -0.122056 -0.033772 0.000093 0.024442 7 C -0.017117 -0.007538 0.088352 -0.003270 -0.020705 -0.019505 8 H 0.001646 -0.003385 0.014322 -0.002485 -0.000328 -0.086012 9 C 0.014070 -0.007156 0.018421 -0.020834 0.011245 -0.009958 10 H 0.007870 -0.014159 0.004066 -0.000475 -0.005685 -0.010089 11 C 0.385995 0.387450 -0.003933 0.001935 0.002244 0.005550 12 H -0.016494 0.008278 -0.000097 0.000037 -0.000020 0.005010 13 H 0.361318 0.008698 -0.000972 0.000031 0.000195 -0.008980 14 H 0.008698 0.333561 0.001218 -0.000431 0.000337 0.003398 15 O -0.000972 0.001218 8.750744 -0.167658 0.037467 -0.011792 16 O 0.000031 -0.000431 -0.167658 8.488889 0.191284 -0.017412 17 H 0.000195 0.000337 0.037467 0.191284 0.517725 0.001953 18 O -0.008980 0.003398 -0.011792 -0.017412 0.001953 8.739187 19 O -0.000118 -0.001459 0.004234 -0.010486 0.004206 -0.192710 20 H -0.000253 -0.000193 -0.005064 0.005922 -0.003251 0.028911 19 20 1 H -0.001798 -0.000565 2 C -0.004447 -0.002853 3 H -0.000207 -0.000560 4 H 0.001045 0.000388 5 C 0.005199 0.025279 6 H -0.014839 -0.003593 7 C -0.044427 -0.030223 8 H 0.027843 0.003038 9 C -0.009999 0.008625 10 H -0.000781 0.000618 11 C -0.003186 -0.000250 12 H -0.000592 0.000144 13 H -0.000118 -0.000253 14 H -0.001459 -0.000193 15 O 0.004234 -0.005064 16 O -0.010486 0.005922 17 H 0.004206 -0.003251 18 O -0.192710 0.028911 19 O 8.501347 0.167245 20 H 0.167245 0.531203 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002071 0.002122 0.001252 -0.004979 -0.000182 -0.000771 2 C 0.002122 0.030048 0.002610 -0.006621 -0.010695 -0.002899 3 H 0.001252 0.002610 0.002002 -0.005512 -0.000388 -0.000150 4 H -0.004979 -0.006621 -0.005512 0.016414 -0.000462 0.002087 5 C -0.000182 -0.010695 -0.000388 -0.000462 0.014482 0.005476 6 H -0.000771 -0.002899 -0.000150 0.002087 0.005476 0.001323 7 C 0.001743 0.007229 0.005104 -0.006436 -0.009001 0.000372 8 H 0.001601 0.004978 0.000677 -0.001406 -0.006942 -0.005879 9 C -0.005937 -0.006892 -0.008548 0.011043 -0.014970 -0.003782 10 H -0.000215 -0.002641 -0.001020 0.000334 0.004143 -0.001254 11 C 0.000302 0.000291 0.000968 -0.001159 -0.003892 0.000325 12 H 0.000043 0.000314 0.000334 -0.000109 -0.000387 0.000004 13 H -0.000036 -0.000503 -0.000104 0.000006 0.000073 -0.000093 14 H -0.000022 -0.000126 -0.000259 0.000033 0.000494 0.000107 15 O -0.000396 -0.000893 -0.001319 0.000598 0.005074 0.000416 16 O 0.000178 0.000601 0.000344 -0.000354 -0.000893 -0.000745 17 H -0.000046 -0.000320 -0.000134 0.000088 0.000620 0.000275 18 O -0.000427 -0.003667 -0.000705 0.000290 0.016486 0.006921 19 O 0.000315 0.001956 0.000371 -0.000199 -0.007533 -0.003725 20 H 0.000053 0.000317 0.000095 -0.000134 -0.000581 -0.000031 7 8 9 10 11 12 1 H 0.001743 0.001601 -0.005937 -0.000215 0.000302 0.000043 2 C 0.007229 0.004978 -0.006892 -0.002641 0.000291 0.000314 3 H 0.005104 0.000677 -0.008548 -0.001020 0.000968 0.000334 4 H -0.006436 -0.001406 0.011043 0.000334 -0.001159 -0.000109 5 C -0.009001 -0.006942 -0.014970 0.004143 -0.003892 -0.000387 6 H 0.000372 -0.005879 -0.003782 -0.001254 0.000325 0.000004 7 C -0.066535 0.025132 0.029798 0.018231 0.028428 -0.000209 8 H 0.025132 0.036969 -0.041386 0.002652 0.004700 -0.000317 9 C 0.029798 -0.041386 1.240352 -0.071709 -0.091107 0.007475 10 H 0.018231 0.002652 -0.071709 -0.071907 0.012356 0.000065 11 C 0.028428 0.004700 -0.091107 0.012356 -0.043860 0.006255 12 H -0.000209 -0.000317 0.007475 0.000065 0.006255 0.006507 13 H 0.004196 0.001427 -0.013843 -0.000626 0.003963 0.003662 14 H -0.002164 -0.000239 -0.006065 0.000944 0.017705 -0.002552 15 O -0.008853 -0.000272 0.002269 0.000238 -0.000457 -0.000071 16 O 0.001570 0.000245 0.000448 -0.000337 0.000037 0.000022 17 H -0.000671 0.000043 -0.000262 0.000170 -0.000180 -0.000020 18 O -0.033244 -0.018636 -0.001466 -0.000640 0.001843 -0.000232 19 O 0.011113 0.004898 0.000546 -0.000303 0.000304 0.000135 20 H 0.000231 0.000409 0.000985 0.000037 -0.000007 0.000020 13 14 15 16 17 18 1 H -0.000036 -0.000022 -0.000396 0.000178 -0.000046 -0.000427 2 C -0.000503 -0.000126 -0.000893 0.000601 -0.000320 -0.003667 3 H -0.000104 -0.000259 -0.001319 0.000344 -0.000134 -0.000705 4 H 0.000006 0.000033 0.000598 -0.000354 0.000088 0.000290 5 C 0.000073 0.000494 0.005074 -0.000893 0.000620 0.016486 6 H -0.000093 0.000107 0.000416 -0.000745 0.000275 0.006921 7 C 0.004196 -0.002164 -0.008853 0.001570 -0.000671 -0.033244 8 H 0.001427 -0.000239 -0.000272 0.000245 0.000043 -0.018636 9 C -0.013843 -0.006065 0.002269 0.000448 -0.000262 -0.001466 10 H -0.000626 0.000944 0.000238 -0.000337 0.000170 -0.000640 11 C 0.003963 0.017705 -0.000457 0.000037 -0.000180 0.001843 12 H 0.003662 -0.002552 -0.000071 0.000022 -0.000020 -0.000232 13 H -0.004072 0.001692 0.000063 -0.000020 0.000011 0.000793 14 H 0.001692 0.038344 0.000050 -0.000019 0.000040 -0.000078 15 O 0.000063 0.000050 0.003614 -0.000042 0.000369 0.001420 16 O -0.000020 -0.000019 -0.000042 -0.000491 0.000367 -0.001335 17 H 0.000011 0.000040 0.000369 0.000367 -0.000791 0.000447 18 O 0.000793 -0.000078 0.001420 -0.001335 0.000447 0.082910 19 O -0.000288 -0.000311 -0.000967 0.000890 -0.000202 -0.015014 20 H 0.000002 -0.000073 -0.000247 0.000308 -0.000047 -0.003329 19 20 1 H 0.000315 0.000053 2 C 0.001956 0.000317 3 H 0.000371 0.000095 4 H -0.000199 -0.000134 5 C -0.007533 -0.000581 6 H -0.003725 -0.000031 7 C 0.011113 0.000231 8 H 0.004898 0.000409 9 C 0.000546 0.000985 10 H -0.000303 0.000037 11 C 0.000304 -0.000007 12 H 0.000135 0.000020 13 H -0.000288 0.000002 14 H -0.000311 -0.000073 15 O -0.000967 -0.000247 16 O 0.000890 0.000308 17 H -0.000202 -0.000047 18 O -0.015014 -0.003329 19 O 0.040310 0.003162 20 H 0.003162 -0.001719 Mulliken charges and spin densities: 1 2 1 H 0.275480 -0.003332 2 C -1.153698 0.015208 3 H 0.318374 -0.004383 4 H 0.166982 0.003523 5 C 0.661499 -0.009080 6 H 0.477378 -0.002021 7 C 0.570818 0.006035 8 H 0.319389 0.008655 9 C -0.604003 1.026951 10 H 0.382339 -0.111483 11 C -0.962086 -0.063186 12 H 0.268423 0.020939 13 H 0.257633 -0.003696 14 H 0.295304 0.047502 15 O -0.527659 0.000593 16 O -0.396881 0.000774 17 H 0.253081 -0.000245 18 O -0.451737 0.032338 19 O -0.426069 0.035457 20 H 0.275432 -0.000548 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.392861 0.011015 5 C 1.138877 -0.011101 7 C 0.890207 0.014690 9 C -0.221664 0.915468 11 C -0.140725 0.001559 15 O -0.527659 0.000593 16 O -0.143800 0.000530 18 O -0.451737 0.032338 19 O -0.150637 0.034909 Electronic spatial extent (au): = 1336.5847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4171 Y= 1.5454 Z= 0.3712 Tot= 2.1294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4463 YY= -57.5105 ZZ= -53.6552 XY= -2.9403 XZ= 3.0641 YZ= 4.4459 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7577 YY= -2.3065 ZZ= 1.5488 XY= -2.9403 XZ= 3.0641 YZ= 4.4459 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2751 YYY= -0.4587 ZZZ= -6.4439 XYY= 11.9567 XXY= -9.6415 XXZ= 5.9619 XZZ= 2.2856 YZZ= -3.7887 YYZ= -6.5068 XYZ= 4.2407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -864.3006 YYYY= -607.5290 ZZZZ= -243.1139 XXXY= -9.0895 XXXZ= 17.7957 YYYX= -10.0240 YYYZ= 9.0318 ZZZX= -14.2763 ZZZY= 4.7927 XXYY= -227.1137 XXZZ= -183.6894 YYZZ= -140.0916 XXYZ= -3.4734 YYXZ= 0.3251 ZZXY= -6.9226 N-N= 5.066668080668D+02 E-N=-2.180327584092D+03 KE= 4.946572764712D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02740 -0.00978 -0.00914 2 C(13) 0.00524 5.88726 2.10072 1.96378 3 H(1) 0.00066 2.94108 1.04945 0.98104 4 H(1) 0.00073 3.28375 1.17172 1.09534 5 C(13) 0.00345 3.88019 1.38455 1.29429 6 H(1) 0.00042 1.85538 0.66205 0.61889 7 C(13) -0.01536 -17.26303 -6.15988 -5.75833 8 H(1) 0.00573 25.60850 9.13775 8.54208 9 C(13) 0.03895 43.78857 15.62485 14.60630 10 H(1) -0.01293 -57.79073 -20.62117 -19.27691 11 C(13) -0.02634 -29.61487 -10.56732 -9.87846 12 H(1) 0.00822 36.74200 13.11046 12.25581 13 H(1) 0.00629 28.12770 10.03666 9.38239 14 H(1) 0.03021 135.02129 48.17895 45.03826 15 O(17) 0.00049 -0.29635 -0.10574 -0.09885 16 O(17) 0.00001 -0.00647 -0.00231 -0.00216 17 H(1) 0.00001 0.06195 0.02211 0.02066 18 O(17) 0.14107 -85.51526 -30.51397 -28.52482 19 O(17) -0.00089 0.54145 0.19320 0.18061 20 H(1) -0.00046 -2.06213 -0.73582 -0.68785 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001024 -0.001108 0.002131 2 Atom 0.005245 -0.003986 -0.001259 3 Atom 0.001155 0.005216 -0.006372 4 Atom 0.001811 -0.000097 -0.001714 5 Atom 0.015691 -0.008069 -0.007623 6 Atom 0.003381 -0.002222 -0.001159 7 Atom 0.003222 -0.007525 0.004303 8 Atom -0.007171 -0.004954 0.012125 9 Atom -0.517424 0.652150 -0.134726 10 Atom -0.057616 0.014674 0.042942 11 Atom 0.003658 0.009066 -0.012724 12 Atom 0.015471 -0.009190 -0.006281 13 Atom 0.007773 -0.005244 -0.002529 14 Atom 0.005546 0.002230 -0.007776 15 Atom 0.015001 -0.006348 -0.008653 16 Atom 0.003434 -0.002023 -0.001411 17 Atom 0.004459 -0.002166 -0.002293 18 Atom -0.076334 0.102042 -0.025708 19 Atom -0.026162 0.050974 -0.024812 20 Atom 0.006161 -0.002599 -0.003562 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003113 0.004086 0.004133 2 Atom 0.004989 0.008982 0.002644 3 Atom 0.009062 0.003277 0.001613 4 Atom 0.002889 0.001523 0.000924 5 Atom 0.001348 0.007227 0.001150 6 Atom -0.000165 0.003893 -0.000329 7 Atom -0.001685 0.011954 -0.004766 8 Atom -0.004056 0.009033 -0.006535 9 Atom -0.195604 -0.115989 0.701152 10 Atom 0.012127 -0.040266 -0.026123 11 Atom 0.006550 -0.001443 0.011014 12 Atom -0.002895 0.005340 -0.000617 13 Atom 0.005652 -0.010121 -0.004666 14 Atom 0.010920 0.002686 0.005113 15 Atom 0.005977 0.004269 0.002629 16 Atom -0.001032 -0.000958 0.000751 17 Atom -0.003053 -0.002840 0.000865 18 Atom 0.007444 -0.021160 0.115377 19 Atom -0.083010 0.043964 -0.089772 20 Atom -0.002609 -0.001387 -0.003159 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -2.233 -0.797 -0.745 -0.6451 0.7599 -0.0799 1 H(1) Bbb -0.0037 -1.983 -0.708 -0.661 -0.5791 -0.4179 0.7000 Bcc 0.0079 4.216 1.504 1.406 0.4986 0.4978 0.7096 Baa -0.0078 -1.045 -0.373 -0.348 -0.6169 0.3052 0.7254 2 C(13) Bbb -0.0056 -0.748 -0.267 -0.249 -0.0591 0.9012 -0.4294 Bcc 0.0134 1.793 0.640 0.598 0.7848 0.3077 0.5379 Baa -0.0081 -4.324 -1.543 -1.442 -0.5528 0.2811 0.7844 3 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 0.5492 -0.5850 0.5967 Bcc 0.0130 6.957 2.483 2.321 0.6267 0.7607 0.1690 Baa -0.0023 -1.252 -0.447 -0.418 -0.5493 0.4053 0.7307 4 H(1) Bbb -0.0021 -1.103 -0.394 -0.368 -0.2947 0.7243 -0.6233 Bcc 0.0044 2.356 0.841 0.786 0.7819 0.5577 0.2784 Baa -0.0100 -1.339 -0.478 -0.447 -0.2328 -0.3755 0.8971 5 C(13) Bbb -0.0079 -1.056 -0.377 -0.352 -0.1590 0.9247 0.3458 Bcc 0.0179 2.395 0.855 0.799 0.9594 0.0621 0.2750 Baa -0.0034 -1.830 -0.653 -0.610 -0.4862 0.1671 0.8577 6 H(1) Bbb -0.0022 -1.174 -0.419 -0.391 0.1168 0.9852 -0.1257 Bcc 0.0056 3.004 1.072 1.002 0.8660 -0.0391 0.4985 Baa -0.0103 -1.389 -0.495 -0.463 -0.4117 0.7129 0.5678 7 C(13) Bbb -0.0063 -0.841 -0.300 -0.281 0.6210 0.6754 -0.3977 Bcc 0.0166 2.230 0.796 0.744 0.6670 -0.1889 0.7207 Baa -0.0112 -5.974 -2.132 -1.993 0.9114 0.3150 -0.2647 8 H(1) Bbb -0.0070 -3.724 -1.329 -1.242 -0.1941 0.8964 0.3984 Bcc 0.0182 9.698 3.461 3.235 0.3628 -0.3117 0.8782 Baa -0.5498 -73.783 -26.328 -24.611 0.9553 -0.0167 0.2951 9 C(13) Bbb -0.5449 -73.126 -26.093 -24.392 -0.2605 -0.5193 0.8139 Bcc 1.0948 146.909 52.421 49.004 -0.1397 0.8544 0.5004 Baa -0.0718 -38.335 -13.679 -12.787 0.9455 -0.0348 0.3237 10 H(1) Bbb 0.0003 0.164 0.059 0.055 -0.1166 0.8921 0.4365 Bcc 0.0715 38.171 13.620 12.733 -0.3040 -0.4504 0.8395 Baa -0.0180 -2.420 -0.864 -0.807 0.1826 -0.4077 0.8947 11 C(13) Bbb 0.0019 0.252 0.090 0.084 0.8919 -0.3143 -0.3253 Bcc 0.0162 2.169 0.774 0.723 0.4138 0.8573 0.3062 Baa -0.0095 -5.082 -1.814 -1.695 0.1152 0.9933 -0.0006 12 H(1) Bbb -0.0075 -4.012 -1.432 -1.338 -0.2230 0.0265 0.9745 Bcc 0.0170 9.095 3.245 3.034 0.9680 -0.1121 0.2246 Baa -0.0093 -4.969 -1.773 -1.658 0.3203 0.4869 0.8126 13 H(1) Bbb -0.0071 -3.789 -1.352 -1.264 -0.5052 0.8134 -0.2882 Bcc 0.0164 8.758 3.125 2.921 0.8014 0.3182 -0.5065 Baa -0.0103 -5.516 -1.968 -1.840 0.2248 -0.5284 0.8187 14 H(1) Bbb -0.0058 -3.100 -1.106 -1.034 0.6495 -0.5451 -0.5301 Bcc 0.0161 8.616 3.075 2.874 0.7264 0.6509 0.2207 Baa -0.0104 0.751 0.268 0.250 -0.0190 -0.5265 0.8500 15 O(17) Bbb -0.0071 0.511 0.182 0.171 -0.3151 0.8100 0.4947 Bcc 0.0174 -1.262 -0.450 -0.421 0.9489 0.2584 0.1812 Baa -0.0025 0.184 0.066 0.062 0.0661 0.8574 -0.5104 16 O(17) Bbb -0.0013 0.094 0.033 0.031 0.2732 0.4764 0.8357 Bcc 0.0038 -0.278 -0.099 -0.093 0.9597 -0.1947 -0.2028 Baa -0.0035 -1.887 -0.673 -0.629 0.4624 0.6482 0.6050 17 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 -0.0007 -0.6821 0.7313 Bcc 0.0066 3.539 1.263 1.181 0.8867 -0.3386 -0.3149 Baa -0.1087 7.866 2.807 2.624 0.5630 -0.4121 0.7164 18 O(17) Bbb -0.0614 4.444 1.586 1.482 0.8262 0.2992 -0.4773 Bcc 0.1701 -12.310 -4.392 -4.106 -0.0177 0.8606 0.5090 Baa -0.0889 6.432 2.295 2.145 0.4304 0.6545 0.6216 19 O(17) Bbb -0.0692 5.005 1.786 1.669 0.7806 0.0758 -0.6204 Bcc 0.1580 -11.436 -4.081 -3.815 -0.4531 0.7523 -0.4783 Baa -0.0069 -3.663 -1.307 -1.222 0.2092 0.6613 0.7204 20 H(1) Bbb 0.0000 -0.022 -0.008 -0.007 0.1432 0.7080 -0.6915 Bcc 0.0069 3.685 1.315 1.229 0.9673 -0.2478 -0.0534 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001802873 0.000699315 -0.003484451 2 6 0.000348177 0.001575117 0.000251339 3 1 -0.001721650 0.002281286 0.002049519 4 1 0.003371912 0.002275284 -0.000360096 5 6 -0.001832488 -0.000922728 -0.005434972 6 1 0.002462901 -0.000882086 -0.001911402 7 6 -0.001551486 0.005514904 -0.002162244 8 1 -0.001144002 -0.000800517 -0.002811867 9 6 0.000008372 0.001070016 0.000289065 10 1 0.000801013 0.001443051 0.003102797 11 6 -0.000401676 0.000080029 0.000304278 12 1 -0.002936344 0.002603348 0.001711244 13 1 -0.001677523 -0.000667157 -0.003561825 14 1 -0.001451856 -0.003627780 0.001840878 15 8 -0.002819016 0.014503357 0.004734515 16 8 0.015022019 -0.009866560 -0.003139359 17 1 -0.007748258 -0.005687287 0.006510320 18 8 -0.008448680 -0.000345167 0.013975735 19 8 0.001213262 -0.010704434 -0.016319261 20 1 0.010308196 0.001458010 0.004415786 ------------------------------------------------------------------- Cartesian Forces: Max 0.016319261 RMS 0.005309396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018939378 RMS 0.004080931 Search for a local minimum. Step number 1 out of a maximum of 98 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 0.00407 0.00481 0.00519 0.00884 Eigenvalues --- 0.00890 0.00894 0.00960 0.01185 0.04182 Eigenvalues --- 0.04550 0.04762 0.05265 0.05571 0.05734 Eigenvalues --- 0.07125 0.07269 0.07487 0.08539 0.15670 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16639 0.18073 Eigenvalues --- 0.19556 0.19739 0.22056 0.25000 0.25000 Eigenvalues --- 0.28348 0.29686 0.33276 0.33378 0.33411 Eigenvalues --- 0.33653 0.33964 0.34036 0.34148 0.34176 Eigenvalues --- 0.34293 0.34358 0.35104 0.36773 0.36833 Eigenvalues --- 0.37134 0.39823 0.51389 0.51894 RFO step: Lambda=-4.26613127D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04674900 RMS(Int)= 0.00241709 Iteration 2 RMS(Cart)= 0.00222237 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00001509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07081 -0.00396 0.00000 -0.01146 -0.01146 2.05935 R2 2.06838 -0.00342 0.00000 -0.00986 -0.00986 2.05852 R3 2.06729 -0.00406 0.00000 -0.01168 -0.01168 2.05561 R4 2.88594 -0.00689 0.00000 -0.02289 -0.02289 2.86304 R5 2.07034 -0.00318 0.00000 -0.00918 -0.00918 2.06116 R6 2.91384 -0.00660 0.00000 -0.02293 -0.02293 2.89091 R7 2.71795 -0.00923 0.00000 -0.02294 -0.02294 2.69500 R8 2.07919 -0.00307 0.00000 -0.00900 -0.00900 2.07020 R9 2.81635 -0.00658 0.00000 -0.01943 -0.01943 2.79692 R10 2.76099 -0.01016 0.00000 -0.02726 -0.02726 2.73372 R11 2.05507 -0.00349 0.00000 -0.00983 -0.00983 2.04524 R12 2.81693 -0.00662 0.00000 -0.01959 -0.01959 2.79733 R13 2.07269 -0.00426 0.00000 -0.01235 -0.01235 2.06034 R14 2.07391 -0.00394 0.00000 -0.01147 -0.01147 2.06245 R15 2.08570 -0.00425 0.00000 -0.01261 -0.01261 2.07308 R16 2.75645 -0.01747 0.00000 -0.04651 -0.04651 2.70994 R17 1.84701 -0.01158 0.00000 -0.02213 -0.02213 1.82488 R18 2.76190 -0.01894 0.00000 -0.05091 -0.05091 2.71099 R19 1.85189 -0.01129 0.00000 -0.02178 -0.02178 1.83011 A1 1.88836 0.00057 0.00000 0.00228 0.00227 1.89063 A2 1.89574 0.00042 0.00000 0.00348 0.00348 1.89922 A3 1.91632 -0.00039 0.00000 -0.00250 -0.00251 1.91381 A4 1.89632 0.00067 0.00000 0.00433 0.00433 1.90065 A5 1.94441 -0.00099 0.00000 -0.00647 -0.00648 1.93792 A6 1.92170 -0.00023 0.00000 -0.00077 -0.00077 1.92093 A7 1.90914 0.00094 0.00000 0.00534 0.00534 1.91448 A8 1.96849 -0.00261 0.00000 -0.01674 -0.01675 1.95175 A9 1.83892 0.00048 0.00000 -0.00107 -0.00110 1.83782 A10 1.90475 0.00051 0.00000 0.00305 0.00304 1.90779 A11 1.88290 -0.00020 0.00000 0.00748 0.00746 1.89035 A12 1.95687 0.00097 0.00000 0.00290 0.00283 1.95970 A13 1.89427 0.00005 0.00000 -0.00215 -0.00220 1.89207 A14 2.00096 -0.00186 0.00000 -0.01108 -0.01110 1.98986 A15 1.94282 0.00121 0.00000 0.00742 0.00743 1.95025 A16 1.93814 0.00059 0.00000 -0.00017 -0.00022 1.93793 A17 1.86485 -0.00014 0.00000 0.00549 0.00548 1.87032 A18 1.81780 0.00029 0.00000 0.00193 0.00196 1.81976 A19 2.05585 0.00038 0.00000 0.00133 0.00133 2.05718 A20 2.12502 -0.00149 0.00000 -0.00648 -0.00649 2.11854 A21 2.08156 0.00109 0.00000 0.00574 0.00574 2.08730 A22 1.94656 -0.00027 0.00000 -0.00134 -0.00134 1.94522 A23 1.95066 -0.00063 0.00000 -0.00396 -0.00397 1.94669 A24 1.94403 -0.00088 0.00000 -0.00552 -0.00553 1.93850 A25 1.89547 0.00055 0.00000 0.00369 0.00368 1.89915 A26 1.86418 0.00066 0.00000 0.00426 0.00426 1.86844 A27 1.85855 0.00069 0.00000 0.00361 0.00360 1.86216 A28 1.90236 -0.00153 0.00000 -0.00603 -0.00603 1.89633 A29 1.75608 -0.00071 0.00000 -0.00430 -0.00430 1.75178 A30 1.90451 -0.00310 0.00000 -0.01218 -0.01218 1.89233 A31 1.75148 -0.00114 0.00000 -0.00697 -0.00697 1.74451 D1 -1.15106 0.00020 0.00000 0.00325 0.00326 -1.14780 D2 0.97210 -0.00024 0.00000 -0.00031 -0.00033 0.97177 D3 3.11212 -0.00027 0.00000 -0.00741 -0.00739 3.10473 D4 3.04053 0.00037 0.00000 0.00619 0.00619 3.04672 D5 -1.11949 -0.00006 0.00000 0.00262 0.00260 -1.11689 D6 1.02053 -0.00009 0.00000 -0.00447 -0.00446 1.01607 D7 0.93537 0.00034 0.00000 0.00551 0.00551 0.94088 D8 3.05854 -0.00010 0.00000 0.00194 0.00192 3.06045 D9 -1.08463 -0.00013 0.00000 -0.00515 -0.00514 -1.08977 D10 -1.15612 0.00025 0.00000 0.00290 0.00289 -1.15323 D11 1.02187 -0.00028 0.00000 -0.00707 -0.00706 1.01482 D12 3.07946 -0.00031 0.00000 -0.00677 -0.00678 3.07268 D13 0.96953 0.00007 0.00000 0.00068 0.00067 0.97020 D14 -3.13566 -0.00047 0.00000 -0.00930 -0.00928 3.13825 D15 -1.07807 -0.00050 0.00000 -0.00899 -0.00900 -1.08707 D16 3.05455 0.00076 0.00000 0.01386 0.01385 3.06840 D17 -1.05064 0.00023 0.00000 0.00389 0.00391 -1.04673 D18 1.00695 0.00020 0.00000 0.00419 0.00419 1.01113 D19 2.81513 0.00054 0.00000 -0.03006 -0.03004 2.78509 D20 0.77719 -0.00068 0.00000 -0.03919 -0.03918 0.73801 D21 -1.32059 -0.00178 0.00000 -0.04966 -0.04968 -1.37027 D22 0.52345 0.00044 0.00000 0.00209 0.00208 0.52554 D23 -2.83732 0.00053 0.00000 0.00588 0.00587 -2.83144 D24 2.67815 -0.00044 0.00000 -0.00940 -0.00939 2.66876 D25 -0.68262 -0.00036 0.00000 -0.00561 -0.00560 -0.68822 D26 -1.60376 -0.00018 0.00000 -0.00205 -0.00205 -1.60581 D27 1.31865 -0.00009 0.00000 0.00174 0.00174 1.32040 D28 1.09615 0.00055 0.00000 -0.00572 -0.00571 1.09044 D29 -0.96924 -0.00010 0.00000 -0.01056 -0.01058 -0.97982 D30 -3.02181 -0.00084 0.00000 -0.01372 -0.01372 -3.03553 D31 2.71960 0.00003 0.00000 0.00026 0.00026 2.71986 D32 0.59403 -0.00004 0.00000 -0.00073 -0.00072 0.59331 D33 -1.48259 0.00009 0.00000 0.00106 0.00105 -1.48153 D34 -0.64431 0.00002 0.00000 0.00354 0.00354 -0.64077 D35 -2.76988 -0.00005 0.00000 0.00255 0.00256 -2.76732 D36 1.43669 0.00009 0.00000 0.00434 0.00433 1.44103 D37 1.64121 -0.00127 0.00000 -0.13404 -0.13404 1.50717 D38 -1.61019 0.00072 0.00000 0.07948 0.07948 -1.53071 Item Value Threshold Converged? Maximum Force 0.018939 0.000450 NO RMS Force 0.004081 0.000300 NO Maximum Displacement 0.261567 0.001800 NO RMS Displacement 0.046924 0.001200 NO Predicted change in Energy=-2.221280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.023498 -2.252398 1.755668 2 6 0 -0.498590 -2.193714 0.800911 3 1 0 0.115867 -2.679838 0.044111 4 1 0 -1.442916 -2.727201 0.884024 5 6 0 -0.750999 -0.742471 0.446530 6 1 0 -1.444808 -0.304037 1.164913 7 6 0 0.543429 0.072711 0.431165 8 1 0 0.936912 0.116335 1.452629 9 6 0 1.565174 -0.437264 -0.510406 10 1 0 1.222322 -0.942219 -1.404182 11 6 0 2.986588 -0.040511 -0.394596 12 1 0 3.645698 -0.782186 -0.846491 13 1 0 3.279142 0.102149 0.647140 14 1 0 3.173467 0.911035 -0.907535 15 8 0 -1.386722 -0.771851 -0.829735 16 8 0 -2.079612 0.468308 -1.025635 17 1 0 -1.367878 1.009274 -1.390787 18 8 0 0.313421 1.435485 0.003774 19 8 0 -0.563758 2.064955 0.948431 20 1 0 -1.420884 1.819378 0.570378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089762 0.000000 3 H 1.766540 1.089321 0.000000 4 H 1.770754 1.087781 1.771299 0.000000 5 C 2.143261 1.515058 2.160274 2.146928 0.000000 6 H 2.510184 2.144459 3.055541 2.439390 1.090720 7 C 2.725943 2.521744 2.812320 3.462680 1.529804 8 H 2.556766 2.796735 3.236761 3.751345 2.144488 9 C 3.287334 3.010613 2.727107 4.029497 2.524586 10 H 3.624693 3.064345 2.518157 3.940246 2.712753 11 C 4.277380 4.267550 3.924226 5.336073 3.894842 12 H 4.696071 4.677763 4.105357 5.715921 4.583058 13 H 4.167966 4.423335 4.255514 5.509915 4.122580 14 H 5.198295 5.103162 4.811332 6.144708 4.468670 15 O 3.296217 2.338692 2.581045 2.600677 1.426134 16 O 4.422777 3.594755 3.984383 3.776699 2.323460 17 H 4.740740 3.977227 4.227289 4.375116 2.612448 18 O 4.093124 3.803402 4.120259 4.602989 2.464247 19 O 4.431257 4.261721 4.877780 4.872558 2.858078 20 H 4.480013 4.124158 4.783462 4.557438 2.650879 6 7 8 9 10 6 H 0.000000 7 C 2.152535 0.000000 8 H 2.435587 1.095500 0.000000 9 C 3.447380 1.480065 2.134172 0.000000 10 H 3.757806 2.204422 3.059962 1.082295 0.000000 11 C 4.705186 2.581420 2.763695 1.480285 2.223730 12 H 5.494326 3.462272 3.664807 2.135534 2.491863 13 H 4.769567 2.744383 2.476904 2.137420 3.086929 14 H 5.205757 3.067900 3.347253 2.135938 2.736453 15 O 2.049596 2.455328 3.375994 2.987910 2.676962 16 O 2.407902 3.026401 3.919833 3.790776 3.610491 17 H 2.874423 2.801742 3.767548 3.386788 3.243090 18 O 2.732315 1.446624 2.056229 2.310509 2.908937 19 O 2.536777 2.337191 2.510647 3.594671 4.215206 20 H 2.205207 2.632253 3.039396 3.895776 4.302539 11 12 13 14 15 11 C 0.000000 12 H 1.090283 0.000000 13 H 1.091399 1.774076 0.000000 14 H 1.097027 1.758899 1.755699 0.000000 15 O 4.455339 5.032459 4.971451 4.861429 0.000000 16 O 5.130642 5.863019 5.625699 5.273025 1.434039 17 H 4.588662 5.351778 5.154688 4.568041 1.867496 18 O 3.079461 4.092076 3.314695 3.047195 2.908187 19 O 4.340698 5.389571 4.325652 4.329318 3.447697 20 H 4.880182 5.869064 5.004500 4.910945 2.945497 16 17 18 19 20 16 O 0.000000 17 H 0.965684 0.000000 18 O 2.778797 2.225583 0.000000 19 O 2.957030 2.689427 1.434592 0.000000 20 H 2.192388 2.122557 1.864465 0.968452 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047908 2.242855 1.772180 2 6 0 0.482630 2.190084 0.821746 3 1 0 -0.127465 2.676316 0.061494 4 1 0 1.423808 2.727446 0.914979 5 6 0 0.744571 0.741321 0.464152 6 1 0 1.434130 0.303275 1.186849 7 6 0 -0.546015 -0.079542 0.434598 8 1 0 -0.948070 -0.128757 1.452463 9 6 0 -1.561896 0.429426 -0.513839 10 1 0 -1.213633 0.939258 -1.402740 11 6 0 -2.982464 0.025927 -0.411760 12 1 0 -3.640976 0.766361 -0.866554 13 1 0 -3.283325 -0.121949 0.626877 14 1 0 -3.160664 -0.924503 -0.929830 15 8 0 1.391110 0.778326 -0.806469 16 8 0 2.091202 -0.457996 -1.001007 17 1 0 1.385064 -1.000741 -1.374291 18 8 0 -0.306242 -1.439663 0.004133 19 8 0 0.565588 -2.068778 0.953964 20 1 0 1.424827 -1.817974 0.584228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8035195 1.3523506 0.9930686 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 511.9436716100 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 = 511.9317379846 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004598 0.003893 -0.002738 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.838343882 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000095055 -0.000535623 -0.000030289 2 6 0.000415474 -0.000318772 0.001906402 3 1 -0.000108669 0.000043492 0.000089370 4 1 0.000138747 -0.000171514 0.000065559 5 6 -0.001127144 -0.003989234 -0.002455352 6 1 -0.000452541 -0.000392522 0.000000861 7 6 0.001432807 0.002502788 -0.002243189 8 1 0.000086408 -0.000127790 0.000309752 9 6 0.000961661 -0.001388877 -0.000650057 10 1 -0.000002962 0.000004316 0.000091273 11 6 0.000185650 -0.000207429 -0.000038895 12 1 0.000195800 0.000228077 -0.000001106 13 1 0.000066331 0.000005578 -0.000009728 14 1 0.000154042 0.000089214 0.000002472 15 8 -0.002519603 0.005233772 0.002519639 16 8 0.004472589 -0.003149904 0.000338082 17 1 -0.000476384 0.001218629 -0.002815314 18 8 -0.003466347 -0.000116768 0.004644037 19 8 0.001270406 -0.001603101 -0.004935676 20 1 -0.001321321 0.002675668 0.003212159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233772 RMS 0.001852668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007857375 RMS 0.001623771 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-03 DEPred=-2.22D-03 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.0454D-01 6.1034D-01 Trust test= 7.28D-01 RLast= 2.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00407 0.00481 0.00639 0.00889 Eigenvalues --- 0.00893 0.00905 0.00958 0.01422 0.04283 Eigenvalues --- 0.04629 0.04840 0.05280 0.05619 0.05754 Eigenvalues --- 0.07156 0.07317 0.07346 0.08457 0.15065 Eigenvalues --- 0.15688 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.16437 0.17965 Eigenvalues --- 0.19417 0.19892 0.22024 0.23840 0.25024 Eigenvalues --- 0.28593 0.30080 0.32710 0.33310 0.33486 Eigenvalues --- 0.33665 0.33985 0.34080 0.34164 0.34208 Eigenvalues --- 0.34324 0.34523 0.34690 0.35152 0.36830 Eigenvalues --- 0.37858 0.39662 0.50820 0.52269 RFO step: Lambda=-3.63128905D-03 EMin= 2.28713070D-03 Quartic linear search produced a step of -0.20371. Iteration 1 RMS(Cart)= 0.13588160 RMS(Int)= 0.01245300 Iteration 2 RMS(Cart)= 0.01861414 RMS(Int)= 0.00090064 Iteration 3 RMS(Cart)= 0.00092426 RMS(Int)= 0.00001622 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001615 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00005 0.00233 -0.01302 -0.01069 2.04866 R2 2.05852 -0.00014 0.00201 -0.01165 -0.00964 2.04887 R3 2.05561 -0.00003 0.00238 -0.01348 -0.01110 2.04451 R4 2.86304 0.00151 0.00466 -0.02212 -0.01745 2.84559 R5 2.06116 0.00013 0.00187 -0.01022 -0.00835 2.05281 R6 2.89091 0.00072 0.00467 -0.02420 -0.01953 2.87138 R7 2.69500 -0.00077 0.00467 -0.02790 -0.02322 2.67178 R8 2.07020 0.00031 0.00183 -0.00956 -0.00773 2.06247 R9 2.79692 0.00190 0.00396 -0.01765 -0.01369 2.78322 R10 2.73372 0.00060 0.00555 -0.02996 -0.02440 2.70932 R11 2.04524 -0.00008 0.00200 -0.01145 -0.00944 2.03580 R12 2.79733 0.00060 0.00399 -0.02100 -0.01701 2.78032 R13 2.06034 -0.00004 0.00252 -0.01425 -0.01174 2.04860 R14 2.06245 0.00001 0.00234 -0.01313 -0.01080 2.05165 R15 2.07308 0.00010 0.00257 -0.01422 -0.01165 2.06144 R16 2.70994 -0.00326 0.00947 -0.06052 -0.05105 2.65890 R17 1.82488 0.00139 0.00451 -0.02323 -0.01872 1.80616 R18 2.71099 -0.00063 0.01037 -0.05982 -0.04945 2.66154 R19 1.83011 -0.00076 0.00444 -0.02623 -0.02179 1.80832 A1 1.89063 -0.00030 -0.00046 0.00109 0.00063 1.89126 A2 1.89922 -0.00038 -0.00071 0.00275 0.00204 1.90126 A3 1.91381 0.00075 0.00051 0.00128 0.00179 1.91560 A4 1.90065 -0.00012 -0.00088 0.00363 0.00275 1.90340 A5 1.93792 -0.00019 0.00132 -0.00869 -0.00738 1.93055 A6 1.92093 0.00021 0.00016 0.00017 0.00032 1.92125 A7 1.91448 -0.00090 -0.00109 0.00322 0.00207 1.91655 A8 1.95175 0.00157 0.00341 -0.01139 -0.00797 1.94378 A9 1.83782 0.00137 0.00022 0.00876 0.00893 1.84675 A10 1.90779 -0.00026 -0.00062 -0.00245 -0.00306 1.90473 A11 1.89035 0.00058 -0.00152 0.01029 0.00873 1.89909 A12 1.95970 -0.00234 -0.00058 -0.00728 -0.00781 1.95188 A13 1.89207 0.00096 0.00045 0.00040 0.00082 1.89289 A14 1.98986 -0.00072 0.00226 -0.01356 -0.01132 1.97854 A15 1.95025 -0.00144 -0.00151 0.00295 0.00147 1.95172 A16 1.93793 -0.00042 0.00004 -0.00198 -0.00197 1.93596 A17 1.87032 -0.00059 -0.00112 -0.00054 -0.00166 1.86867 A18 1.81976 0.00217 -0.00040 0.01373 0.01334 1.83310 A19 2.05718 -0.00003 -0.00027 0.00119 0.00092 2.05810 A20 2.11854 -0.00002 0.00132 -0.00757 -0.00625 2.11229 A21 2.08730 0.00004 -0.00117 0.00663 0.00546 2.09276 A22 1.94522 0.00037 0.00027 0.00043 0.00071 1.94593 A23 1.94669 0.00000 0.00081 -0.00457 -0.00376 1.94293 A24 1.93850 0.00011 0.00113 -0.00588 -0.00476 1.93374 A25 1.89915 -0.00015 -0.00075 0.00365 0.00290 1.90205 A26 1.86844 -0.00024 -0.00087 0.00364 0.00278 1.87122 A27 1.86216 -0.00011 -0.00073 0.00331 0.00257 1.86472 A28 1.89633 0.00529 0.00123 0.01024 0.01147 1.90781 A29 1.75178 0.00263 0.00088 0.00830 0.00918 1.76095 A30 1.89233 0.00540 0.00248 0.00356 0.00604 1.89837 A31 1.74451 0.00786 0.00142 0.03154 0.03296 1.77747 D1 -1.14780 0.00022 -0.00066 0.00356 0.00290 -1.14490 D2 0.97177 0.00032 0.00007 -0.00489 -0.00481 0.96696 D3 3.10473 -0.00076 0.00151 -0.01468 -0.01320 3.09153 D4 3.04672 0.00022 -0.00126 0.00685 0.00560 3.05232 D5 -1.11689 0.00032 -0.00053 -0.00160 -0.00211 -1.11900 D6 1.01607 -0.00075 0.00091 -0.01139 -0.01050 1.00557 D7 0.94088 0.00035 -0.00112 0.00785 0.00674 0.94762 D8 3.06045 0.00045 -0.00039 -0.00059 -0.00097 3.05948 D9 -1.08977 -0.00063 0.00105 -0.01039 -0.00936 -1.09913 D10 -1.15323 0.00096 -0.00059 0.09778 0.09720 -1.05603 D11 1.01482 0.00064 0.00144 0.08594 0.08738 1.10220 D12 3.07268 0.00192 0.00138 0.09646 0.09785 -3.11265 D13 0.97020 0.00068 -0.00014 0.09267 0.09254 1.06273 D14 3.13825 0.00036 0.00189 0.08082 0.08272 -3.06222 D15 -1.08707 0.00164 0.00183 0.09135 0.09319 -0.99388 D16 3.06840 -0.00027 -0.00282 0.09926 0.09643 -3.11836 D17 -1.04673 -0.00059 -0.00080 0.08742 0.08661 -0.96012 D18 1.01113 0.00069 -0.00085 0.09795 0.09708 1.10821 D19 2.78509 0.00217 0.00612 0.10932 0.11548 2.90058 D20 0.73801 0.00223 0.00798 0.09617 0.10411 0.84212 D21 -1.37027 0.00363 0.01012 0.09688 0.10701 -1.26326 D22 0.52554 -0.00037 -0.00042 0.00232 0.00187 0.52741 D23 -2.83144 -0.00040 -0.00120 0.00451 0.00328 -2.82816 D24 2.66876 0.00003 0.00191 -0.00879 -0.00687 2.66189 D25 -0.68822 0.00001 0.00114 -0.00661 -0.00546 -0.69368 D26 -1.60581 0.00034 0.00042 -0.00288 -0.00244 -1.60825 D27 1.32040 0.00031 -0.00035 -0.00069 -0.00103 1.31937 D28 1.09044 0.00194 0.00116 0.11424 0.11539 1.20582 D29 -0.97982 0.00195 0.00215 0.11242 0.11458 -0.86524 D30 -3.03553 0.00165 0.00279 0.10829 0.11110 -2.92443 D31 2.71986 0.00007 -0.00005 0.00395 0.00390 2.72376 D32 0.59331 0.00001 0.00015 0.00219 0.00234 0.59565 D33 -1.48153 0.00008 -0.00021 0.00492 0.00470 -1.47683 D34 -0.64077 0.00004 -0.00072 0.00548 0.00476 -0.63601 D35 -2.76732 -0.00002 -0.00052 0.00371 0.00319 -2.76412 D36 1.44103 0.00005 -0.00088 0.00644 0.00556 1.44658 D37 1.50717 0.00425 0.02731 0.26692 0.29423 1.80140 D38 -1.53071 -0.00082 -0.01619 -0.00352 -0.01971 -1.55042 Item Value Threshold Converged? Maximum Force 0.007857 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.728311 0.001800 NO RMS Displacement 0.143206 0.001200 NO Predicted change in Energy=-2.437066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015567 -2.195913 1.808556 2 6 0 -0.509074 -2.173419 0.843554 3 1 0 0.131063 -2.667034 0.120992 4 1 0 -1.443768 -2.713631 0.914579 5 6 0 -0.766208 -0.746643 0.436502 6 1 0 -1.479264 -0.292063 1.118383 7 6 0 0.515469 0.069495 0.439295 8 1 0 0.926404 0.063924 1.450373 9 6 0 1.511958 -0.404735 -0.536058 10 1 0 1.152541 -0.870661 -1.438445 11 6 0 2.926905 -0.017421 -0.423863 12 1 0 3.575053 -0.734068 -0.915324 13 1 0 3.228983 0.077755 0.614598 14 1 0 3.101707 0.951336 -0.893907 15 8 0 -1.345230 -0.811944 -0.851686 16 8 0 -1.903572 0.438500 -1.174746 17 1 0 -1.244307 0.780762 -1.776193 18 8 0 0.275946 1.439217 0.089988 19 8 0 -0.442050 2.054228 1.133974 20 1 0 -1.347639 1.878255 0.879736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084105 0.000000 3 H 1.758217 1.084217 0.000000 4 H 1.762664 1.081908 1.764098 0.000000 5 C 2.132224 1.505822 2.143022 2.134640 0.000000 6 H 2.498678 2.134549 3.037833 2.430388 1.086303 7 C 2.699806 2.498755 2.781668 3.436611 1.519468 8 H 2.474362 2.726634 3.139738 3.690474 2.133047 9 C 3.322479 3.019295 2.730674 4.021400 2.500562 10 H 3.696456 3.108965 2.588864 3.959050 2.685592 11 C 4.288084 4.249780 3.890251 5.306953 3.861486 12 H 4.738044 4.673915 4.083060 5.696997 4.546882 13 H 4.137899 4.369585 4.168288 5.451277 4.083246 14 H 5.189015 5.081398 4.790339 6.112605 4.428757 15 O 3.280284 2.329509 2.562597 2.597270 1.413846 16 O 4.405087 3.583334 3.932305 3.809544 2.300931 17 H 4.818799 4.016321 4.168723 4.414841 2.730854 18 O 4.031455 3.772964 4.108923 4.569848 2.446250 19 O 4.324425 4.238140 4.862603 4.876889 2.904552 20 H 4.385883 4.137700 4.839618 4.593023 2.724813 6 7 8 9 10 6 H 0.000000 7 C 2.137953 0.000000 8 H 2.454420 1.091411 0.000000 9 C 3.420128 1.472819 2.123305 0.000000 10 H 3.714639 2.194461 3.044644 1.077297 0.000000 11 C 4.676352 2.562736 2.742514 1.471284 2.214895 12 H 5.466027 3.441186 3.639871 2.123362 2.482112 13 H 4.749542 2.719183 2.449609 2.122495 3.070194 14 H 5.155642 3.040345 3.318900 2.119974 2.723131 15 O 2.041914 2.430179 3.350663 2.903268 2.566437 16 O 2.443809 2.931391 3.878186 3.575586 3.335157 17 H 3.095921 2.917379 3.954310 3.246588 2.930214 18 O 2.671271 1.433710 2.040875 2.306473 2.905178 19 O 2.565372 2.310538 2.435997 3.557197 4.208923 20 H 2.187363 2.633776 2.964573 3.923495 4.379658 11 12 13 14 15 11 C 0.000000 12 H 1.084072 0.000000 13 H 1.085685 1.766205 0.000000 14 H 1.090865 1.750742 1.747836 0.000000 15 O 4.366399 4.921312 4.885180 4.783952 0.000000 16 O 4.909705 5.608704 5.447478 5.039315 1.407027 17 H 4.457005 5.124650 5.120588 4.437946 1.844346 18 O 3.068129 4.076509 3.293815 3.031667 2.929623 19 O 4.250699 5.302012 4.201510 4.229290 3.601877 20 H 4.854347 5.854859 4.925198 4.878696 3.199218 16 17 18 19 20 16 O 0.000000 17 H 0.955779 0.000000 18 O 2.711326 2.495468 0.000000 19 O 3.174399 3.276339 1.408426 0.000000 20 H 2.569601 2.875609 1.858087 0.956920 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.223269 2.061332 1.941707 2 6 0 0.727744 2.048179 0.982220 3 1 0 0.152060 2.647021 0.285439 4 1 0 1.710488 2.486054 1.096262 5 6 0 0.847525 0.630287 0.489538 6 1 0 1.500321 0.065342 1.148893 7 6 0 -0.509214 -0.051116 0.428439 8 1 0 -0.933985 -0.065908 1.433690 9 6 0 -1.437226 0.579841 -0.525438 10 1 0 -1.018334 1.061398 -1.393309 11 6 0 -2.885454 0.331026 -0.451939 12 1 0 -3.450579 1.138037 -0.904242 13 1 0 -3.212451 0.203543 0.575453 14 1 0 -3.148556 -0.584646 -0.983267 15 8 0 1.451131 0.715435 -0.786145 16 8 0 1.886832 -0.562851 -1.180954 17 1 0 1.206554 -0.799528 -1.809220 18 8 0 -0.402190 -1.414103 -0.003229 19 8 0 0.233566 -2.160975 1.007543 20 1 0 1.156243 -2.062000 0.773948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7280810 1.3801747 1.0419297 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 514.7117727258 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 = 514.6997859097 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998333 -0.021888 -0.002275 0.053365 Ang= -6.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835370623 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001345064 -0.000519333 0.003259203 2 6 -0.000872793 -0.001282526 0.000738566 3 1 0.001907763 -0.002117955 -0.002123185 4 1 -0.003044343 -0.002979751 0.000339900 5 6 0.001829943 0.001201803 -0.000912297 6 1 -0.003793660 0.001235337 0.002495515 7 6 0.001149461 0.001583749 0.000329328 8 1 0.001561538 -0.000134572 0.002982294 9 6 0.000571102 -0.002172560 -0.001130053 10 1 -0.000746110 -0.002048360 -0.002735644 11 6 0.000776340 -0.000257704 -0.000331320 12 1 0.003056532 -0.002287304 -0.001826241 13 1 0.001667821 0.000517117 0.003427446 14 1 0.001482501 0.003763077 -0.001530979 15 8 -0.000941029 -0.012626132 -0.000447188 16 8 -0.011103240 0.003960423 -0.000323786 17 1 0.003945349 0.006849501 -0.002510512 18 8 0.008443087 0.001694575 -0.003704628 19 8 0.001534741 0.004717164 0.007506727 20 1 -0.008770066 0.000903451 -0.003503147 ------------------------------------------------------------------- Cartesian Forces: Max 0.012626132 RMS 0.003622976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013095716 RMS 0.003916838 Search for a local minimum. Step number 3 out of a maximum of 98 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= 2.97D-03 DEPred=-2.44D-03 R=-1.22D+00 Trust test=-1.22D+00 RLast= 5.00D-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 -0.77762. Iteration 1 RMS(Cart)= 0.10414140 RMS(Int)= 0.00669681 Iteration 2 RMS(Cart)= 0.01058826 RMS(Int)= 0.00018323 Iteration 3 RMS(Cart)= 0.00022192 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04866 0.00353 0.00831 0.00000 0.00831 2.05697 R2 2.04887 0.00351 0.00750 0.00000 0.00750 2.05637 R3 2.04451 0.00414 0.00863 0.00000 0.00863 2.05314 R4 2.84559 0.00703 0.01357 0.00000 0.01357 2.85916 R5 2.05281 0.00457 0.00649 0.00000 0.00649 2.05931 R6 2.87138 0.01242 0.01519 0.00000 0.01519 2.88657 R7 2.67178 0.00639 0.01806 0.00000 0.01806 2.68984 R8 2.06247 0.00335 0.00601 0.00000 0.00601 2.06848 R9 2.78322 0.00814 0.01065 0.00000 0.01065 2.79387 R10 2.70932 0.00671 0.01898 0.00000 0.01898 2.72830 R11 2.03580 0.00343 0.00734 0.00000 0.00734 2.04314 R12 2.78032 0.00715 0.01323 0.00000 0.01323 2.79355 R13 2.04860 0.00417 0.00913 0.00000 0.00913 2.05773 R14 2.05165 0.00379 0.00840 0.00000 0.00840 2.06004 R15 2.06144 0.00424 0.00906 0.00000 0.00906 2.07049 R16 2.65890 0.01310 0.03969 0.00000 0.03969 2.69859 R17 1.80616 0.00675 0.01456 0.00000 0.01456 1.82072 R18 2.66154 0.00911 0.03845 0.00000 0.03845 2.69999 R19 1.80832 0.00907 0.01695 0.00000 0.01695 1.82526 A1 1.89126 -0.00037 -0.00049 0.00000 -0.00049 1.89077 A2 1.90126 -0.00078 -0.00159 0.00000 -0.00159 1.89968 A3 1.91560 0.00031 -0.00139 0.00000 -0.00139 1.91421 A4 1.90340 -0.00094 -0.00214 0.00000 -0.00214 1.90126 A5 1.93055 0.00048 0.00574 0.00000 0.00574 1.93628 A6 1.92125 0.00124 -0.00025 0.00000 -0.00025 1.92100 A7 1.91655 0.00021 -0.00161 0.00000 -0.00160 1.91495 A8 1.94378 -0.00293 0.00620 0.00000 0.00620 1.94998 A9 1.84675 -0.00133 -0.00695 0.00000 -0.00694 1.83981 A10 1.90473 0.00097 0.00238 0.00000 0.00238 1.90711 A11 1.89909 -0.00250 -0.00679 0.00000 -0.00678 1.89230 A12 1.95188 0.00546 0.00608 0.00000 0.00607 1.95795 A13 1.89289 -0.00239 -0.00064 0.00000 -0.00063 1.89226 A14 1.97854 0.00093 0.00880 0.00000 0.00881 1.98735 A15 1.95172 0.00521 -0.00114 0.00000 -0.00115 1.95057 A16 1.93596 0.00010 0.00153 0.00000 0.00154 1.93750 A17 1.86867 -0.00054 0.00129 0.00000 0.00129 1.86996 A18 1.83310 -0.00330 -0.01037 0.00000 -0.01037 1.82272 A19 2.05810 -0.00015 -0.00072 0.00000 -0.00072 2.05738 A20 2.11229 0.00108 0.00486 0.00000 0.00486 2.11715 A21 2.09276 -0.00090 -0.00425 0.00000 -0.00425 2.08851 A22 1.94593 0.00069 -0.00055 0.00000 -0.00055 1.94538 A23 1.94293 0.00059 0.00293 0.00000 0.00293 1.94585 A24 1.93374 0.00090 0.00370 0.00000 0.00370 1.93745 A25 1.90205 -0.00067 -0.00225 0.00000 -0.00225 1.89979 A26 1.87122 -0.00082 -0.00216 0.00000 -0.00216 1.86906 A27 1.86472 -0.00081 -0.00200 0.00000 -0.00199 1.86273 A28 1.90781 -0.00062 -0.00892 0.00000 -0.00892 1.89888 A29 1.76095 0.00703 -0.00714 0.00000 -0.00714 1.75382 A30 1.89837 0.00855 -0.00470 0.00000 -0.00470 1.89367 A31 1.77747 0.00075 -0.02563 0.00000 -0.02563 1.75184 D1 -1.14490 -0.00092 -0.00226 0.00000 -0.00226 -1.14716 D2 0.96696 -0.00148 0.00374 0.00000 0.00374 0.97070 D3 3.09153 0.00265 0.01027 0.00000 0.01027 3.10180 D4 3.05232 -0.00096 -0.00436 0.00000 -0.00436 3.04796 D5 -1.11900 -0.00152 0.00164 0.00000 0.00164 -1.11737 D6 1.00557 0.00261 0.00817 0.00000 0.00817 1.01374 D7 0.94762 -0.00091 -0.00524 0.00000 -0.00524 0.94238 D8 3.05948 -0.00147 0.00075 0.00000 0.00075 3.06024 D9 -1.09913 0.00266 0.00728 0.00000 0.00729 -1.09185 D10 -1.05603 0.00002 -0.07559 0.00000 -0.07559 -1.13162 D11 1.10220 -0.00098 -0.06795 0.00000 -0.06796 1.03425 D12 -3.11265 -0.00089 -0.07609 0.00000 -0.07610 3.09444 D13 1.06273 -0.00095 -0.07196 0.00000 -0.07196 0.99077 D14 -3.06222 -0.00195 -0.06432 0.00000 -0.06433 -3.12654 D15 -0.99388 -0.00186 -0.07247 0.00000 -0.07247 -1.06635 D16 -3.11836 0.00005 -0.07498 0.00000 -0.07498 3.08985 D17 -0.96012 -0.00095 -0.06735 0.00000 -0.06735 -1.02747 D18 1.10821 -0.00086 -0.07549 0.00000 -0.07549 1.03272 D19 2.90058 -0.00446 -0.08980 0.00000 -0.08981 2.81076 D20 0.84212 -0.00274 -0.08096 0.00000 -0.08095 0.76117 D21 -1.26326 -0.00575 -0.08321 0.00000 -0.08321 -1.34647 D22 0.52741 0.00213 -0.00145 0.00000 -0.00145 0.52596 D23 -2.82816 0.00218 -0.00255 0.00000 -0.00255 -2.83071 D24 2.66189 -0.00025 0.00534 0.00000 0.00534 2.66723 D25 -0.69368 -0.00020 0.00424 0.00000 0.00424 -0.68944 D26 -1.60825 -0.00264 0.00190 0.00000 0.00189 -1.60636 D27 1.31937 -0.00259 0.00080 0.00000 0.00079 1.32016 D28 1.20582 -0.00359 -0.08973 0.00000 -0.08972 1.11610 D29 -0.86524 -0.00331 -0.08910 0.00000 -0.08910 -0.95434 D30 -2.92443 -0.00156 -0.08639 0.00000 -0.08639 -3.01082 D31 2.72376 0.00000 -0.00304 0.00000 -0.00304 2.72072 D32 0.59565 -0.00003 -0.00182 0.00000 -0.00182 0.59383 D33 -1.47683 0.00002 -0.00366 0.00000 -0.00366 -1.48049 D34 -0.63601 0.00015 -0.00370 0.00000 -0.00370 -0.63971 D35 -2.76412 0.00012 -0.00248 0.00000 -0.00248 -2.76661 D36 1.44658 0.00017 -0.00432 0.00000 -0.00432 1.44226 D37 1.80140 -0.00502 -0.22880 0.00000 -0.22880 1.57260 D38 -1.55042 -0.00490 0.01533 0.00000 0.01533 -1.53509 Item Value Threshold Converged? Maximum Force 0.013096 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.553505 0.001800 NO RMS Displacement 0.110742 0.001200 NO Predicted change in Energy=-6.925524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.015533 -2.240156 1.768367 2 6 0 -0.500230 -2.189937 0.811128 3 1 0 0.120240 -2.677779 0.062011 4 1 0 -1.442259 -2.725229 0.891580 5 6 0 -0.754377 -0.744163 0.444621 6 1 0 -1.452734 -0.302109 1.154842 7 6 0 0.536977 0.071648 0.433177 8 1 0 0.934280 0.104595 1.452586 9 6 0 1.553347 -0.430441 -0.515888 10 1 0 1.207007 -0.927007 -1.411672 11 6 0 2.973217 -0.035407 -0.400824 12 1 0 3.630164 -0.771586 -0.861443 13 1 0 3.267783 0.096961 0.640372 14 1 0 3.157138 0.920085 -0.904483 15 8 0 -1.377459 -0.782071 -0.834599 16 8 0 -2.041479 0.461923 -1.060058 17 1 0 -1.335843 0.963170 -1.483291 18 8 0 0.304392 1.436181 0.022843 19 8 0 -0.538251 2.063442 0.991290 20 1 0 -1.408096 1.833820 0.639748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088504 0.000000 3 H 1.764690 1.088186 0.000000 4 H 1.768957 1.086475 1.769700 0.000000 5 C 2.140808 1.513004 2.156436 2.144196 0.000000 6 H 2.507637 2.142264 3.051611 2.437402 1.089737 7 C 2.720124 2.516628 2.805492 3.456882 1.527506 8 H 2.538045 2.781037 3.215270 3.737722 2.141948 9 C 3.295112 3.012304 2.727323 4.027490 2.519244 10 H 3.640964 3.074165 2.533378 3.944259 2.706710 11 C 4.279510 4.263292 3.916098 5.329341 3.887424 12 H 4.705120 4.676469 4.099500 5.711329 4.575014 13 H 4.160724 4.411008 4.235648 5.496577 4.113828 14 H 5.196242 5.098225 4.806400 6.137476 4.459793 15 O 3.292700 2.336672 2.576960 2.599953 1.423401 16 O 4.419561 3.592930 3.973638 3.784957 2.318477 17 H 4.760336 3.988069 4.214813 4.388123 2.640063 18 O 4.079920 3.797044 4.118266 4.595958 2.460241 19 O 4.408115 4.257363 4.876099 4.874274 2.868484 20 H 4.460692 4.128463 4.798345 4.566127 2.666724 6 7 8 9 10 6 H 0.000000 7 C 2.149290 0.000000 8 H 2.439650 1.094591 0.000000 9 C 3.441560 1.478454 2.131760 0.000000 10 H 3.748561 2.202208 3.056559 1.081183 0.000000 11 C 4.698965 2.577263 2.758984 1.478283 2.221770 12 H 5.488320 3.457584 3.659264 2.132828 2.489698 13 H 4.765209 2.738772 2.470828 2.134100 3.083212 14 H 5.194757 3.061768 3.340943 2.132386 2.733496 15 O 2.047902 2.449726 3.370686 2.968981 2.652072 16 O 2.415812 3.005079 3.911035 3.743689 3.550411 17 H 2.928197 2.824025 3.809197 3.350439 3.169225 18 O 2.718560 1.443752 2.052814 2.309632 2.908127 19 O 2.541429 2.331276 2.493636 3.586896 4.214610 20 H 2.197614 2.632723 3.022854 3.902886 4.320793 11 12 13 14 15 11 C 0.000000 12 H 1.088902 0.000000 13 H 1.090129 1.772327 0.000000 14 H 1.095657 1.757087 1.753953 0.000000 15 O 4.435544 5.007706 4.952426 4.844047 0.000000 16 O 5.082234 5.807626 5.586853 5.221086 1.428032 17 H 4.553778 5.296914 5.143310 4.530316 1.862364 18 O 3.076962 4.088637 3.310067 3.043756 2.912812 19 O 4.321291 5.370818 4.298382 4.307798 3.483544 20 H 4.875726 5.867348 4.988038 4.905194 3.002919 16 17 18 19 20 16 O 0.000000 17 H 0.963481 0.000000 18 O 2.761333 2.276521 0.000000 19 O 3.005425 2.823172 1.428773 0.000000 20 H 2.274338 2.295767 1.863143 0.965887 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003940 2.209857 1.807927 2 6 0 0.528258 2.166359 0.855017 3 1 0 -0.077728 2.674321 0.107418 4 1 0 1.477106 2.686562 0.952508 5 6 0 0.765018 0.722640 0.469269 6 1 0 1.449923 0.259897 1.179411 7 6 0 -0.537839 -0.073940 0.433218 8 1 0 -0.945526 -0.116247 1.448171 9 6 0 -1.537503 0.457033 -0.517869 10 1 0 -1.175266 0.961764 -1.402735 11 6 0 -2.964001 0.081135 -0.422336 12 1 0 -3.605683 0.833617 -0.878100 13 1 0 -3.270620 -0.062400 0.613889 14 1 0 -3.156802 -0.863961 -0.942035 15 8 0 1.401065 0.770475 -0.803220 16 8 0 2.049176 -0.479602 -1.040991 17 1 0 1.340531 -0.964120 -1.478437 18 8 0 -0.321032 -1.435467 0.004665 19 8 0 0.502930 -2.089332 0.971588 20 1 0 1.379405 -1.867245 0.631870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7845136 1.3595571 1.0035966 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.5042936423 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.4923027188 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.003940 -0.000497 0.009611 Ang= -1.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998878 0.017964 0.001771 -0.043778 Ang= 5.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838742906 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000388558 -0.000552024 0.000684707 2 6 0.000146033 -0.000500479 0.001642442 3 1 0.000319884 -0.000429919 -0.000416726 4 1 -0.000564817 -0.000779984 0.000129723 5 6 -0.000452509 -0.002788798 -0.002132063 6 1 -0.001165025 -0.000067921 0.000560499 7 6 0.001318214 0.002303958 -0.001607974 8 1 0.000399968 -0.000108616 0.000917317 9 6 0.000857636 -0.001559838 -0.000757907 10 1 -0.000166284 -0.000473333 -0.000530362 11 6 0.000301251 -0.000226390 -0.000099130 12 1 0.000829618 -0.000336839 -0.000375146 13 1 0.000410711 0.000146584 0.000743866 14 1 0.000455447 0.000884364 -0.000358118 15 8 -0.002048123 0.001659590 0.001618660 16 8 0.001150920 -0.002055987 0.000048734 17 1 0.000130718 0.002926558 -0.001364738 18 8 -0.000618527 0.000316979 0.003078794 19 8 0.000901181 -0.000440665 -0.002628504 20 1 -0.002594852 0.002082759 0.000845927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078794 RMS 0.001242383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006777228 RMS 0.001349060 Search for a local minimum. Step number 4 out of a maximum of 98 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 --- 0.00272 0.00407 0.00476 0.00687 0.00889 Eigenvalues --- 0.00893 0.00958 0.01030 0.04249 0.04298 Eigenvalues --- 0.04789 0.05146 0.05615 0.05643 0.05754 Eigenvalues --- 0.07159 0.07326 0.07634 0.08430 0.13647 Eigenvalues --- 0.15679 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.16312 0.16622 0.18604 Eigenvalues --- 0.19622 0.21027 0.22022 0.23339 0.27260 Eigenvalues --- 0.29402 0.30071 0.32417 0.33305 0.33466 Eigenvalues --- 0.33656 0.33982 0.34076 0.34169 0.34185 Eigenvalues --- 0.34324 0.34415 0.35014 0.35496 0.37370 Eigenvalues --- 0.37708 0.39643 0.51231 0.52195 RFO step: Lambda=-1.40552504D-03 EMin= 2.71998181D-03 Quartic linear search produced a step of -0.02516. Iteration 1 RMS(Cart)= 0.05184518 RMS(Int)= 0.01421339 Iteration 2 RMS(Cart)= 0.02353920 RMS(Int)= 0.00157648 Iteration 3 RMS(Cart)= 0.00149475 RMS(Int)= 0.00001213 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00001188 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00081 0.00006 -0.00256 -0.00250 2.05448 R2 2.05637 0.00066 0.00005 -0.00240 -0.00234 2.05403 R3 2.05314 0.00088 0.00006 -0.00249 -0.00243 2.05071 R4 2.85916 0.00270 0.00010 0.00001 0.00010 2.85927 R5 2.05931 0.00108 0.00005 -0.00072 -0.00067 2.05863 R6 2.88657 0.00316 0.00011 0.00173 0.00184 2.88840 R7 2.68984 0.00000 0.00013 -0.00984 -0.00971 2.68013 R8 2.06848 0.00100 0.00004 -0.00079 -0.00075 2.06773 R9 2.79387 0.00326 0.00008 0.00226 0.00233 2.79621 R10 2.72830 0.00185 0.00014 -0.00645 -0.00632 2.72198 R11 2.04314 0.00071 0.00005 -0.00227 -0.00221 2.04093 R12 2.79355 0.00204 0.00010 -0.00208 -0.00199 2.79157 R13 2.05773 0.00089 0.00007 -0.00275 -0.00268 2.05505 R14 2.06004 0.00084 0.00006 -0.00248 -0.00242 2.05763 R15 2.07049 0.00101 0.00007 -0.00236 -0.00230 2.06819 R16 2.69859 0.00037 0.00029 -0.02048 -0.02020 2.67839 R17 1.82072 0.00222 0.00010 -0.00474 -0.00464 1.81608 R18 2.69999 0.00051 0.00028 -0.02036 -0.02009 2.67990 R19 1.82526 0.00153 0.00012 -0.00672 -0.00660 1.81866 A1 1.89077 -0.00032 0.00000 -0.00121 -0.00121 1.88956 A2 1.89968 -0.00047 -0.00001 -0.00090 -0.00092 1.89875 A3 1.91421 0.00066 -0.00001 0.00422 0.00420 1.91841 A4 1.90126 -0.00030 -0.00002 -0.00103 -0.00104 1.90022 A5 1.93628 -0.00004 0.00004 -0.00365 -0.00360 1.93268 A6 1.92100 0.00043 0.00000 0.00251 0.00251 1.92351 A7 1.91495 -0.00071 -0.00001 -0.00434 -0.00434 1.91061 A8 1.94998 0.00032 0.00004 0.00037 0.00039 1.95037 A9 1.83981 0.00161 -0.00005 0.01493 0.01489 1.85470 A10 1.90711 0.00036 0.00002 -0.00190 -0.00190 1.90521 A11 1.89230 -0.00051 -0.00005 -0.00597 -0.00602 1.88628 A12 1.95795 -0.00109 0.00004 -0.00298 -0.00298 1.95497 A13 1.89226 -0.00017 0.00000 -0.00409 -0.00413 1.88813 A14 1.98735 0.00014 0.00006 -0.00319 -0.00318 1.98417 A15 1.95057 0.00008 -0.00001 0.00542 0.00540 1.95598 A16 1.93750 -0.00030 0.00001 -0.00578 -0.00580 1.93170 A17 1.86996 -0.00003 0.00001 -0.00064 -0.00061 1.86934 A18 1.82272 0.00028 -0.00007 0.00880 0.00872 1.83145 A19 2.05738 -0.00006 -0.00001 0.00036 0.00035 2.05774 A20 2.11715 0.00022 0.00003 -0.00181 -0.00178 2.11537 A21 2.08851 -0.00015 -0.00003 0.00173 0.00170 2.09022 A22 1.94538 0.00044 0.00000 0.00267 0.00266 1.94804 A23 1.94585 0.00012 0.00002 -0.00100 -0.00097 1.94488 A24 1.93745 0.00029 0.00003 -0.00062 -0.00059 1.93686 A25 1.89979 -0.00027 -0.00002 0.00005 0.00003 1.89983 A26 1.86906 -0.00037 -0.00002 -0.00065 -0.00067 1.86839 A27 1.86273 -0.00027 -0.00001 -0.00057 -0.00058 1.86214 A28 1.89888 0.00143 -0.00006 0.00830 0.00824 1.90712 A29 1.75382 0.00426 -0.00005 0.02634 0.02629 1.78011 A30 1.89367 0.00678 -0.00003 0.02460 0.02457 1.91824 A31 1.75184 0.00509 -0.00018 0.03747 0.03728 1.78912 D1 -1.14716 -0.00012 -0.00002 -0.00111 -0.00113 -1.14829 D2 0.97070 0.00005 0.00003 -0.00624 -0.00623 0.96447 D3 3.10180 -0.00005 0.00007 -0.00005 0.00003 3.10183 D4 3.04796 -0.00013 -0.00003 -0.00003 -0.00006 3.04790 D5 -1.11737 0.00005 0.00001 -0.00516 -0.00516 -1.12253 D6 1.01374 -0.00006 0.00006 0.00102 0.00110 1.01484 D7 0.94238 -0.00002 -0.00004 0.00198 0.00194 0.94431 D8 3.06024 0.00016 0.00001 -0.00315 -0.00316 3.05708 D9 -1.09185 0.00006 0.00005 0.00303 0.00310 -1.08874 D10 -1.13162 0.00058 -0.00054 -0.02324 -0.02380 -1.15542 D11 1.03425 0.00016 -0.00049 -0.03610 -0.03659 0.99765 D12 3.09444 0.00068 -0.00055 -0.02307 -0.02362 3.07082 D13 0.99077 0.00014 -0.00052 -0.02977 -0.03030 0.96047 D14 -3.12654 -0.00028 -0.00046 -0.04263 -0.04309 3.11355 D15 -1.06635 0.00024 -0.00052 -0.02960 -0.03012 -1.09647 D16 3.08985 -0.00095 -0.00054 -0.04047 -0.04101 3.04884 D17 -1.02747 -0.00137 -0.00048 -0.05334 -0.05380 -1.08127 D18 1.03272 -0.00086 -0.00054 -0.04030 -0.04083 0.99189 D19 2.81076 0.00000 -0.00065 0.03395 0.03329 2.84406 D20 0.76117 0.00023 -0.00058 0.03413 0.03357 0.79474 D21 -1.34647 0.00081 -0.00060 0.04240 0.04180 -1.30468 D22 0.52596 0.00019 -0.00001 0.00129 0.00127 0.52723 D23 -2.83071 0.00019 -0.00002 0.00298 0.00295 -2.82776 D24 2.66723 -0.00016 0.00004 -0.01094 -0.01089 2.65634 D25 -0.68944 -0.00016 0.00003 -0.00925 -0.00921 -0.69864 D26 -1.60636 -0.00018 0.00001 -0.00959 -0.00958 -1.61593 D27 1.32016 -0.00018 0.00001 -0.00789 -0.00789 1.31227 D28 1.11610 -0.00037 -0.00065 0.00464 0.00397 1.12007 D29 -0.95434 -0.00019 -0.00064 0.00694 0.00630 -0.94803 D30 -3.01082 0.00003 -0.00062 0.00957 0.00897 -3.00186 D31 2.72072 0.00005 -0.00002 0.00499 0.00497 2.72569 D32 0.59383 0.00000 -0.00001 0.00374 0.00373 0.59755 D33 -1.48049 0.00007 -0.00003 0.00552 0.00549 -1.47500 D34 -0.63971 0.00007 -0.00003 0.00653 0.00651 -0.63320 D35 -2.76661 0.00001 -0.00002 0.00529 0.00527 -2.76134 D36 1.44226 0.00008 -0.00003 0.00706 0.00703 1.44930 D37 1.57260 0.00041 -0.00165 0.06854 0.06690 1.63950 D38 -1.53509 -0.00232 0.00011 -0.32510 -0.32499 -1.86008 Item Value Threshold Converged? Maximum Force 0.006777 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.536051 0.001800 NO RMS Displacement 0.071706 0.001200 NO Predicted change in Energy=-7.966941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.060871 -2.289947 1.734791 2 6 0 -0.476884 -2.223690 0.792243 3 1 0 0.131183 -2.687423 0.019806 4 1 0 -1.408750 -2.772493 0.882135 5 6 0 -0.754045 -0.774335 0.457728 6 1 0 -1.440961 -0.356926 1.193029 7 6 0 0.527889 0.057867 0.439651 8 1 0 0.925662 0.094348 1.458332 9 6 0 1.550833 -0.446666 -0.502959 10 1 0 1.210892 -0.956881 -1.392086 11 6 0 2.965582 -0.037406 -0.388022 12 1 0 3.631872 -0.767307 -0.841810 13 1 0 3.255405 0.104853 0.651861 14 1 0 3.140108 0.916022 -0.896270 15 8 0 -1.405211 -0.774932 -0.802215 16 8 0 -2.040424 0.476401 -1.001043 17 1 0 -1.371919 0.964315 -1.489524 18 8 0 0.284782 1.417472 0.030810 19 8 0 -0.547835 2.065183 0.978623 20 1 0 -1.389698 2.117485 0.515228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087183 0.000000 3 H 1.761847 1.086946 0.000000 4 H 1.766256 1.085191 1.766987 0.000000 5 C 2.142909 1.513059 2.152977 2.145086 0.000000 6 H 2.507106 2.138898 3.046195 2.435705 1.089381 7 C 2.721713 2.517815 2.805398 3.457933 1.528477 8 H 2.551305 2.790002 3.230913 3.741692 2.139447 9 C 3.259631 2.991153 2.703642 4.010871 2.518482 10 H 3.588450 3.037217 2.480723 3.915489 2.704832 11 C 4.244717 4.245401 3.901631 5.313076 3.885098 12 H 4.659330 4.655433 4.084611 5.692155 4.574398 13 H 4.136769 4.401341 4.237577 5.485116 4.109301 14 H 5.165503 5.078534 4.783057 6.120456 4.455901 15 O 3.298646 2.345845 2.587246 2.612909 1.418264 16 O 4.421868 3.598754 3.970868 3.807977 2.312385 17 H 4.799929 4.021309 4.227598 4.426043 2.682623 18 O 4.086398 3.797102 4.107782 4.598763 2.462812 19 O 4.462003 4.293507 4.895677 4.914630 2.894256 20 H 4.797598 4.444747 5.064155 4.903761 2.961417 6 7 8 9 10 6 H 0.000000 7 C 2.148489 0.000000 8 H 2.423827 1.094196 0.000000 9 C 3.440241 1.479690 2.128426 0.000000 10 H 3.751679 2.202605 3.051446 1.080013 0.000000 11 C 4.692487 2.576134 2.754570 1.477233 2.220926 12 H 5.481115 3.458000 3.654679 2.132686 2.489957 13 H 4.749943 2.736162 2.465403 2.131513 3.079778 14 H 5.193435 3.056928 3.335127 2.130119 2.734131 15 O 2.038873 2.443903 3.361352 2.989232 2.687945 16 O 2.422342 2.974391 3.871970 3.741293 3.574670 17 H 2.991076 2.855283 3.837392 3.392147 3.220466 18 O 2.734490 1.440410 2.049196 2.315774 2.918881 19 O 2.590416 2.340297 2.507091 3.592893 4.224483 20 H 2.566078 2.815117 3.216120 4.032159 4.455631 11 12 13 14 15 11 C 0.000000 12 H 1.087484 0.000000 13 H 1.088849 1.770154 0.000000 14 H 1.094441 1.754534 1.751570 0.000000 15 O 4.451890 5.037244 4.960816 4.850577 0.000000 16 O 5.069505 5.809226 5.560211 5.200207 1.417344 17 H 4.585921 5.334414 5.170719 4.551118 1.870423 18 O 3.078762 4.091178 3.306550 3.043652 2.890786 19 O 4.316561 5.367208 4.291189 4.293801 3.460163 20 H 4.942457 5.948087 5.064222 4.894384 3.178360 16 17 18 19 20 16 O 0.000000 17 H 0.961026 0.000000 18 O 2.712364 2.293780 0.000000 19 O 2.944677 2.825381 1.418144 0.000000 20 H 2.327161 2.312823 1.878447 0.962395 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.103657 2.263290 1.751158 2 6 0 0.442247 2.212434 0.812345 3 1 0 -0.165533 2.675631 0.039361 4 1 0 1.366416 2.771979 0.914628 5 6 0 0.740197 0.769795 0.466852 6 1 0 1.426526 0.354242 1.203750 7 6 0 -0.531005 -0.078147 0.431017 8 1 0 -0.936246 -0.128971 1.446133 9 6 0 -1.552797 0.422233 -0.515049 10 1 0 -1.212343 0.944818 -1.396766 11 6 0 -2.963150 -0.005701 -0.415082 12 1 0 -3.634983 0.719970 -0.867478 13 1 0 -3.259292 -0.161138 0.621128 14 1 0 -3.121707 -0.956514 -0.933364 15 8 0 1.401143 0.790124 -0.787824 16 8 0 2.053557 -0.451297 -0.992994 17 1 0 1.395075 -0.943001 -1.491192 18 8 0 -0.267651 -1.430789 0.011750 19 8 0 0.565594 -2.076753 0.960205 20 1 0 1.411647 -2.114271 0.503050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7849895 1.3743702 0.9972153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8790960299 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.8671599312 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.004111 0.001461 -0.013727 Ang= 1.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837561375 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000702590 0.000092457 0.001368351 2 6 -0.000284956 -0.000077017 -0.001125873 3 1 0.000767498 -0.001372788 -0.000860501 4 1 -0.001483892 -0.001125163 0.000200876 5 6 -0.000895697 0.002002333 0.002475204 6 1 -0.000618181 0.001764909 0.000842190 7 6 -0.002017142 0.000637296 0.001550451 8 1 0.000852547 -0.000240248 0.001539783 9 6 0.000062706 0.000534257 -0.000097284 10 1 -0.000408723 -0.000782564 -0.001241006 11 6 0.000119582 -0.000185071 -0.000325013 12 1 0.001298203 -0.001069181 -0.000747616 13 1 0.000664634 0.000264160 0.001583752 14 1 0.000591993 0.001662980 -0.000708196 15 8 0.001151370 -0.004420654 -0.002377543 16 8 -0.007341720 0.001411798 -0.000819706 17 1 0.003219572 0.000796864 -0.001702075 18 8 0.003668389 0.001003336 -0.005243086 19 8 0.002196184 0.003361156 0.007090043 20 1 -0.002244957 -0.004258860 -0.001402754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007341720 RMS 0.002156001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010661069 RMS 0.002285811 Search for a local minimum. Step number 5 out of a maximum of 98 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= 1.18D-03 DEPred=-7.97D-04 R=-1.48D+00 Trust test=-1.48D+00 RLast= 3.63D-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 -0.74963. Iteration 1 RMS(Cart)= 0.04570718 RMS(Int)= 0.00636297 Iteration 2 RMS(Cart)= 0.00967854 RMS(Int)= 0.00025653 Iteration 3 RMS(Cart)= 0.00027358 RMS(Int)= 0.00000224 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00153 0.00187 0.00000 0.00187 2.05635 R2 2.05403 0.00163 0.00176 0.00000 0.00176 2.05579 R3 2.05071 0.00186 0.00182 0.00000 0.00182 2.05253 R4 2.85927 0.00223 -0.00008 0.00000 -0.00008 2.85919 R5 2.05863 0.00163 0.00051 0.00000 0.00051 2.05914 R6 2.88840 0.00449 -0.00138 0.00000 -0.00138 2.88703 R7 2.68013 0.00572 0.00728 0.00000 0.00728 2.68741 R8 2.06773 0.00174 0.00056 0.00000 0.00056 2.06829 R9 2.79621 0.00244 -0.00175 0.00000 -0.00175 2.79446 R10 2.72198 -0.00064 0.00473 0.00000 0.00473 2.72671 R11 2.04093 0.00152 0.00166 0.00000 0.00166 2.04259 R12 2.79157 0.00273 0.00149 0.00000 0.00149 2.79305 R13 2.05505 0.00182 0.00201 0.00000 0.00201 2.05706 R14 2.05763 0.00173 0.00181 0.00000 0.00181 2.05944 R15 2.06819 0.00187 0.00172 0.00000 0.00172 2.06992 R16 2.67839 0.00415 0.01514 0.00000 0.01514 2.69353 R17 1.81608 0.00351 0.00348 0.00000 0.00348 1.81955 R18 2.67990 0.00342 0.01506 0.00000 0.01506 2.69496 R19 1.81866 0.00241 0.00495 0.00000 0.00495 1.82361 A1 1.88956 -0.00022 0.00090 0.00000 0.00090 1.89047 A2 1.89875 -0.00001 0.00069 0.00000 0.00069 1.89945 A3 1.91841 -0.00051 -0.00315 0.00000 -0.00315 1.91526 A4 1.90022 -0.00056 0.00078 0.00000 0.00078 1.90100 A5 1.93268 0.00111 0.00270 0.00000 0.00270 1.93538 A6 1.92351 0.00016 -0.00188 0.00000 -0.00188 1.92163 A7 1.91061 0.00077 0.00325 0.00000 0.00325 1.91386 A8 1.95037 -0.00008 -0.00029 0.00000 -0.00029 1.95008 A9 1.85470 -0.00361 -0.01116 0.00000 -0.01116 1.84354 A10 1.90521 -0.00111 0.00142 0.00000 0.00143 1.90663 A11 1.88628 0.00075 0.00451 0.00000 0.00451 1.89079 A12 1.95497 0.00328 0.00224 0.00000 0.00225 1.95722 A13 1.88813 0.00023 0.00309 0.00000 0.00310 1.89123 A14 1.98417 0.00077 0.00238 0.00000 0.00239 1.98656 A15 1.95598 -0.00048 -0.00405 0.00000 -0.00405 1.95193 A16 1.93170 -0.00034 0.00435 0.00000 0.00435 1.93605 A17 1.86934 -0.00066 0.00046 0.00000 0.00045 1.86980 A18 1.83145 0.00038 -0.00654 0.00000 -0.00654 1.82491 A19 2.05774 -0.00025 -0.00026 0.00000 -0.00026 2.05747 A20 2.11537 0.00063 0.00133 0.00000 0.00133 2.11670 A21 2.09022 -0.00037 -0.00128 0.00000 -0.00128 2.08894 A22 1.94804 0.00021 -0.00200 0.00000 -0.00200 1.94604 A23 1.94488 0.00017 0.00073 0.00000 0.00073 1.94561 A24 1.93686 0.00037 0.00044 0.00000 0.00044 1.93730 A25 1.89983 -0.00023 -0.00002 0.00000 -0.00002 1.89980 A26 1.86839 -0.00027 0.00050 0.00000 0.00050 1.86889 A27 1.86214 -0.00030 0.00044 0.00000 0.00044 1.86258 A28 1.90712 0.00797 -0.00617 0.00000 -0.00617 1.90095 A29 1.78011 -0.00228 -0.01970 0.00000 -0.01970 1.76040 A30 1.91824 -0.01066 -0.01842 0.00000 -0.01842 1.89983 A31 1.78912 -0.00388 -0.02795 0.00000 -0.02795 1.76118 D1 -1.14829 0.00018 0.00085 0.00000 0.00085 -1.14744 D2 0.96447 -0.00075 0.00467 0.00000 0.00467 0.96914 D3 3.10183 0.00086 -0.00002 0.00000 -0.00003 3.10181 D4 3.04790 0.00007 0.00005 0.00000 0.00005 3.04794 D5 -1.12253 -0.00086 0.00387 0.00000 0.00387 -1.11865 D6 1.01484 0.00075 -0.00083 0.00000 -0.00083 1.01401 D7 0.94431 -0.00006 -0.00145 0.00000 -0.00145 0.94286 D8 3.05708 -0.00099 0.00237 0.00000 0.00237 3.05945 D9 -1.08874 0.00062 -0.00233 0.00000 -0.00233 -1.09108 D10 -1.15542 -0.00009 0.01784 0.00000 0.01784 -1.13758 D11 0.99765 0.00017 0.02743 0.00000 0.02743 1.02509 D12 3.07082 0.00086 0.01771 0.00000 0.01771 3.08853 D13 0.96047 0.00007 0.02271 0.00000 0.02272 0.98319 D14 3.11355 0.00033 0.03230 0.00000 0.03230 -3.13733 D15 -1.09647 0.00102 0.02258 0.00000 0.02258 -1.07389 D16 3.04884 0.00234 0.03074 0.00000 0.03074 3.07958 D17 -1.08127 0.00261 0.04033 0.00000 0.04033 -1.04094 D18 0.99189 0.00330 0.03061 0.00000 0.03061 1.02250 D19 2.84406 -0.00063 -0.02496 0.00000 -0.02496 2.81910 D20 0.79474 -0.00003 -0.02516 0.00000 -0.02517 0.76957 D21 -1.30468 -0.00116 -0.03133 0.00000 -0.03133 -1.33601 D22 0.52723 -0.00017 -0.00095 0.00000 -0.00095 0.52628 D23 -2.82776 -0.00020 -0.00221 0.00000 -0.00221 -2.82997 D24 2.65634 0.00043 0.00816 0.00000 0.00816 2.66450 D25 -0.69864 0.00040 0.00690 0.00000 0.00690 -0.69175 D26 -1.61593 -0.00030 0.00718 0.00000 0.00718 -1.60875 D27 1.31227 -0.00033 0.00592 0.00000 0.00592 1.31819 D28 1.12007 0.00120 -0.00298 0.00000 -0.00297 1.11710 D29 -0.94803 0.00161 -0.00473 0.00000 -0.00473 -0.95276 D30 -3.00186 0.00212 -0.00672 0.00000 -0.00673 -3.00858 D31 2.72569 0.00003 -0.00372 0.00000 -0.00372 2.72197 D32 0.59755 0.00005 -0.00280 0.00000 -0.00280 0.59476 D33 -1.47500 0.00008 -0.00412 0.00000 -0.00412 -1.47911 D34 -0.63320 0.00002 -0.00488 0.00000 -0.00488 -0.63808 D35 -2.76134 0.00004 -0.00395 0.00000 -0.00395 -2.76529 D36 1.44930 0.00007 -0.00527 0.00000 -0.00527 1.44403 D37 1.63950 -0.00008 -0.05015 0.00000 -0.05015 1.58935 D38 -1.86008 0.00683 0.24362 0.00000 0.24362 -1.61646 Item Value Threshold Converged? Maximum Force 0.010661 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.402928 0.001800 NO RMS Displacement 0.053692 0.001200 NO Predicted change in Energy=-2.889585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.027227 -2.253037 1.759996 2 6 0 -0.494206 -2.198438 0.806452 3 1 0 0.123022 -2.680214 0.051207 4 1 0 -1.433808 -2.736959 0.889355 5 6 0 -0.753971 -0.751561 0.448272 6 1 0 -1.449348 -0.315679 1.165063 7 6 0 0.535194 0.068133 0.435079 8 1 0 0.932827 0.101690 1.454233 9 6 0 1.552921 -0.434574 -0.512685 10 1 0 1.207897 -0.934330 -1.406847 11 6 0 2.971617 -0.036254 -0.397849 12 1 0 3.630687 -0.770903 -0.857035 13 1 0 3.265239 0.098336 0.642994 14 1 0 3.153256 0.918801 -0.902502 15 8 0 -1.384309 -0.779640 -0.826207 16 8 0 -2.040924 0.466489 -1.044516 17 1 0 -1.343906 0.964277 -1.484384 18 8 0 0.300136 1.431566 0.025442 19 8 0 -0.539678 2.063972 0.989065 20 1 0 -1.410523 1.904265 0.605176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088173 0.000000 3 H 1.763977 1.087876 0.000000 4 H 1.768282 1.086154 1.769021 0.000000 5 C 2.141336 1.513018 2.155570 2.144420 0.000000 6 H 2.507504 2.141421 3.050255 2.436976 1.089648 7 C 2.720526 2.516928 2.805469 3.457148 1.527749 8 H 2.541326 2.783277 3.219201 3.738713 2.141327 9 C 3.286278 3.007003 2.721302 4.023338 2.519061 10 H 3.627928 3.064933 2.520116 3.937083 2.706252 11 C 4.270814 4.258792 3.912374 5.325268 3.886849 12 H 4.693665 4.671166 4.095618 5.706520 4.574869 13 H 4.154680 4.408551 4.236045 5.493691 4.112699 14 H 5.188593 5.093297 4.800498 6.133228 4.458825 15 O 3.294204 2.338984 2.579551 2.603210 1.422115 16 O 4.420222 3.594476 3.973036 3.790848 2.316962 17 H 4.770442 3.996584 4.218084 4.397939 2.650902 18 O 4.081599 3.797089 4.115673 4.596684 2.460888 19 O 4.421796 4.266562 4.881194 4.884501 2.874997 20 H 4.547955 4.208601 4.865808 4.649974 2.740272 6 7 8 9 10 6 H 0.000000 7 C 2.149092 0.000000 8 H 2.435688 1.094492 0.000000 9 C 3.441308 1.478763 2.130930 0.000000 10 H 3.749455 2.202307 3.055288 1.080890 0.000000 11 C 4.697416 2.576980 2.757881 1.478020 2.221559 12 H 5.486609 3.457690 3.658119 2.132793 2.489761 13 H 4.761439 2.738118 2.469467 2.133452 3.082353 14 H 5.194490 3.060557 3.339487 2.131819 2.733657 15 O 2.045641 2.448275 3.368422 2.974002 2.660941 16 O 2.417435 2.997378 3.901285 3.743058 3.556462 17 H 2.944312 2.831683 3.816155 3.360445 3.181575 18 O 2.722553 1.442915 2.051905 2.311175 2.910833 19 O 2.553667 2.333586 2.497039 3.588448 4.217136 20 H 2.289788 2.680696 3.075950 3.937231 4.354537 11 12 13 14 15 11 C 0.000000 12 H 1.088547 0.000000 13 H 1.089808 1.771783 0.000000 14 H 1.095353 1.756448 1.753357 0.000000 15 O 4.439618 5.015098 4.954562 4.845618 0.000000 16 O 5.079026 5.808052 5.580197 5.215771 1.425356 17 H 4.561289 5.305751 5.149739 4.534878 1.864424 18 O 3.077415 4.089280 3.309186 3.043731 2.907248 19 O 4.320148 5.369967 4.296613 4.304323 3.477750 20 H 4.896410 5.891383 5.012541 4.906354 3.041856 16 17 18 19 20 16 O 0.000000 17 H 0.962867 0.000000 18 O 2.748954 2.280527 0.000000 19 O 2.990175 2.823838 1.426112 0.000000 20 H 2.277299 2.292221 1.867054 0.965013 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023096 2.224152 1.793624 2 6 0 0.506590 2.178511 0.844167 3 1 0 -0.100122 2.675114 0.090006 4 1 0 1.449380 2.708735 0.942852 5 6 0 0.758832 0.734686 0.468710 6 1 0 1.444380 0.283899 1.185751 7 6 0 -0.536225 -0.074975 0.432752 8 1 0 -0.943374 -0.119303 1.447728 9 6 0 -1.541497 0.448191 -0.517230 10 1 0 -1.184623 0.957370 -1.401369 11 6 0 -2.964107 0.059102 -0.420617 12 1 0 -3.613475 0.804861 -0.875698 13 1 0 -3.268202 -0.087327 0.615611 14 1 0 -3.148241 -0.887638 -0.939822 15 8 0 1.400957 0.775229 -0.799534 16 8 0 2.050242 -0.472766 -1.028833 17 1 0 1.353576 -0.959271 -1.481693 18 8 0 -0.307598 -1.434483 0.006755 19 8 0 0.518662 -2.086201 0.969226 20 1 0 1.394137 -1.927911 0.595412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7846932 1.3632578 1.0019954 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.5961306700 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.5841353824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001101 0.000344 -0.003495 Ang= 0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.003014 -0.001113 0.010229 Ang= -1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838923463 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000462509 -0.000380064 0.000849608 2 6 0.000052888 -0.000414872 0.000899811 3 1 0.000440987 -0.000677254 -0.000522780 4 1 -0.000795507 -0.000867198 0.000147521 5 6 -0.000584736 -0.001530273 -0.000852621 6 1 -0.000970990 0.000491149 0.000590760 7 6 0.000467168 0.001804935 -0.000825890 8 1 0.000500356 -0.000138557 0.001058247 9 6 0.000659356 -0.001047853 -0.000582081 10 1 -0.000224247 -0.000554869 -0.000714249 11 6 0.000256607 -0.000217200 -0.000161808 12 1 0.000947476 -0.000520064 -0.000469461 13 1 0.000474085 0.000173539 0.000953681 14 1 0.000492364 0.001080248 -0.000444552 15 8 -0.001244483 0.000194272 0.000674046 16 8 -0.000980379 -0.001113840 -0.000238767 17 1 0.000965579 0.002402006 -0.001444454 18 8 0.000287635 0.000446059 0.001269180 19 8 0.001221012 0.000755651 -0.000626865 20 1 -0.002427679 0.000114187 0.000440677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427679 RMS 0.000870482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257920 RMS 0.001014606 Search for a local minimum. Step number 6 out of a maximum of 98 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 --- 0.00277 0.00407 0.00681 0.00887 0.00892 Eigenvalues --- 0.00957 0.00959 0.01934 0.03991 0.04273 Eigenvalues --- 0.04757 0.05081 0.05591 0.05632 0.05751 Eigenvalues --- 0.07156 0.07326 0.07637 0.08423 0.13785 Eigenvalues --- 0.15679 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16029 0.16240 0.17623 0.18697 Eigenvalues --- 0.19606 0.21000 0.22052 0.23898 0.28972 Eigenvalues --- 0.29791 0.31771 0.33048 0.33313 0.33464 Eigenvalues --- 0.33696 0.33987 0.34081 0.34164 0.34207 Eigenvalues --- 0.34326 0.34570 0.35142 0.36516 0.37703 Eigenvalues --- 0.38356 0.40654 0.51652 0.52584 RFO step: Lambda=-3.73597608D-04 EMin= 2.77118240D-03 Quartic linear search produced a step of 0.01330. Iteration 1 RMS(Cart)= 0.01672222 RMS(Int)= 0.00013295 Iteration 2 RMS(Cart)= 0.00015827 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05635 0.00099 -0.00001 0.00204 0.00203 2.05838 R2 2.05579 0.00091 -0.00001 0.00193 0.00192 2.05771 R3 2.05253 0.00113 -0.00001 0.00246 0.00245 2.05499 R4 2.85919 0.00259 0.00000 0.00767 0.00767 2.86685 R5 2.05914 0.00120 0.00000 0.00309 0.00309 2.06223 R6 2.88703 0.00326 0.00001 0.01102 0.01103 2.89806 R7 2.68741 0.00143 -0.00003 0.00103 0.00100 2.68841 R8 2.06829 0.00116 0.00000 0.00295 0.00295 2.07124 R9 2.79446 0.00307 0.00001 0.00863 0.00864 2.80309 R10 2.72671 0.00109 -0.00002 0.00096 0.00094 2.72766 R11 2.04259 0.00092 -0.00001 0.00190 0.00189 2.04448 R12 2.79305 0.00221 -0.00001 0.00551 0.00550 2.79856 R13 2.05706 0.00112 -0.00001 0.00241 0.00240 2.05945 R14 2.05944 0.00106 -0.00001 0.00230 0.00229 2.06173 R15 2.06992 0.00123 -0.00001 0.00283 0.00282 2.07274 R16 2.69353 0.00139 -0.00007 -0.00085 -0.00092 2.69262 R17 1.81955 0.00260 -0.00002 0.00321 0.00320 1.82275 R18 2.69496 0.00097 -0.00007 -0.00257 -0.00263 2.69233 R19 1.82361 0.00200 -0.00002 0.00206 0.00204 1.82565 A1 1.89047 -0.00029 0.00000 -0.00165 -0.00165 1.88881 A2 1.89945 -0.00035 0.00000 -0.00202 -0.00202 1.89742 A3 1.91526 0.00035 0.00001 0.00276 0.00277 1.91803 A4 1.90100 -0.00037 0.00000 -0.00253 -0.00254 1.89846 A5 1.93538 0.00026 -0.00001 0.00070 0.00069 1.93607 A6 1.92163 0.00037 0.00001 0.00258 0.00259 1.92421 A7 1.91386 -0.00032 -0.00001 -0.00430 -0.00430 1.90956 A8 1.95008 0.00040 0.00000 0.00307 0.00305 1.95312 A9 1.84354 0.00040 0.00005 0.00795 0.00798 1.85152 A10 1.90663 -0.00011 -0.00001 -0.00285 -0.00286 1.90378 A11 1.89079 -0.00016 -0.00002 -0.00595 -0.00595 1.88484 A12 1.95722 -0.00022 -0.00001 0.00194 0.00188 1.95910 A13 1.89123 -0.00001 -0.00001 -0.00365 -0.00366 1.88757 A14 1.98656 0.00052 -0.00001 0.00339 0.00337 1.98993 A15 1.95193 -0.00063 0.00002 0.00069 0.00068 1.95261 A16 1.93605 -0.00040 -0.00002 -0.00446 -0.00447 1.93158 A17 1.86980 -0.00004 0.00000 -0.00214 -0.00214 1.86766 A18 1.82491 0.00054 0.00003 0.00606 0.00608 1.83099 A19 2.05747 -0.00011 0.00000 -0.00023 -0.00023 2.05725 A20 2.11670 0.00033 -0.00001 0.00094 0.00093 2.11763 A21 2.08894 -0.00022 0.00001 -0.00058 -0.00057 2.08837 A22 1.94604 0.00039 0.00001 0.00283 0.00283 1.94888 A23 1.94561 0.00013 0.00000 0.00045 0.00045 1.94605 A24 1.93730 0.00031 0.00000 0.00152 0.00152 1.93882 A25 1.89980 -0.00026 0.00000 -0.00127 -0.00127 1.89853 A26 1.86889 -0.00035 0.00000 -0.00195 -0.00195 1.86693 A27 1.86258 -0.00028 0.00000 -0.00192 -0.00192 1.86066 A28 1.90095 0.00297 0.00003 0.01103 0.01105 1.91200 A29 1.76040 0.00257 0.00009 0.02020 0.02029 1.78069 A30 1.89983 0.00194 0.00008 0.01152 0.01160 1.91143 A31 1.76118 0.00260 0.00012 0.01979 0.01991 1.78109 D1 -1.14744 -0.00002 0.00000 -0.00204 -0.00204 -1.14949 D2 0.96914 -0.00011 -0.00002 -0.00655 -0.00659 0.96256 D3 3.10181 0.00011 0.00000 0.00275 0.00276 3.10457 D4 3.04794 -0.00005 0.00000 -0.00220 -0.00220 3.04574 D5 -1.11865 -0.00014 -0.00002 -0.00672 -0.00675 -1.12540 D6 1.01401 0.00008 0.00000 0.00258 0.00260 1.01661 D7 0.94286 0.00000 0.00001 -0.00119 -0.00118 0.94168 D8 3.05945 -0.00009 -0.00001 -0.00571 -0.00572 3.05372 D9 -1.09108 0.00012 0.00001 0.00360 0.00362 -1.08746 D10 -1.13758 0.00033 -0.00008 0.02333 0.02326 -1.11432 D11 1.02509 0.00016 -0.00012 0.01717 0.01705 1.04213 D12 3.08853 0.00077 -0.00008 0.02785 0.02777 3.11630 D13 0.98319 0.00012 -0.00010 0.01798 0.01788 1.00107 D14 -3.13733 -0.00005 -0.00014 0.01181 0.01167 -3.12566 D15 -1.07389 0.00055 -0.00010 0.02250 0.02239 -1.05150 D16 3.07958 -0.00029 -0.00014 0.00984 0.00970 3.08928 D17 -1.04094 -0.00047 -0.00018 0.00367 0.00349 -1.03745 D18 1.02250 0.00014 -0.00014 0.01435 0.01422 1.03671 D19 2.81910 -0.00007 0.00011 -0.00443 -0.00433 2.81477 D20 0.76957 0.00017 0.00011 -0.00066 -0.00054 0.76903 D21 -1.33601 0.00055 0.00014 0.00567 0.00582 -1.33019 D22 0.52628 -0.00010 0.00000 -0.00233 -0.00231 0.52397 D23 -2.82997 -0.00011 0.00001 -0.00172 -0.00170 -2.83166 D24 2.66450 -0.00005 -0.00004 -0.00805 -0.00809 2.65641 D25 -0.69175 -0.00005 -0.00003 -0.00745 -0.00747 -0.69922 D26 -1.60875 0.00001 -0.00003 -0.00934 -0.00938 -1.61813 D27 1.31819 0.00000 -0.00003 -0.00873 -0.00877 1.30942 D28 1.11710 -0.00016 0.00001 -0.00568 -0.00568 1.11142 D29 -0.95276 0.00024 0.00002 -0.00029 -0.00027 -0.95303 D30 -3.00858 0.00046 0.00003 0.00283 0.00286 -3.00572 D31 2.72197 0.00005 0.00002 0.00565 0.00566 2.72763 D32 0.59476 0.00001 0.00001 0.00496 0.00497 0.59973 D33 -1.47911 0.00007 0.00002 0.00607 0.00609 -1.47302 D34 -0.63808 0.00005 0.00002 0.00632 0.00634 -0.63174 D35 -2.76529 0.00002 0.00002 0.00563 0.00565 -2.75964 D36 1.44403 0.00008 0.00002 0.00674 0.00676 1.45079 D37 1.58935 0.00032 0.00022 -0.02373 -0.02351 1.56585 D38 -1.61646 0.00051 -0.00108 0.03300 0.03192 -1.58454 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.068831 0.001800 NO RMS Displacement 0.016762 0.001200 NO Predicted change in Energy=-1.881637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.012955 -2.250901 1.775782 2 6 0 -0.505439 -2.202661 0.819015 3 1 0 0.112310 -2.698232 0.071700 4 1 0 -1.447763 -2.738501 0.905345 5 6 0 -0.757212 -0.755258 0.440666 6 1 0 -1.455694 -0.310803 1.151637 7 6 0 0.537459 0.066682 0.429363 8 1 0 0.936057 0.089898 1.450105 9 6 0 1.561004 -0.432289 -0.521248 10 1 0 1.218034 -0.931658 -1.417625 11 6 0 2.981529 -0.030284 -0.404358 12 1 0 3.645346 -0.758672 -0.869648 13 1 0 3.276348 0.097869 0.638225 14 1 0 3.161901 0.930620 -0.901547 15 8 0 -1.387455 -0.785075 -0.834412 16 8 0 -2.041849 0.458137 -1.072004 17 1 0 -1.346358 0.973160 -1.497933 18 8 0 0.302031 1.435584 0.036778 19 8 0 -0.536257 2.069208 0.998866 20 1 0 -1.417597 1.899117 0.641599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089248 0.000000 3 H 1.764616 1.088892 0.000000 4 H 1.768929 1.087451 1.769297 0.000000 5 C 2.147706 1.517074 2.160406 2.150823 0.000000 6 H 2.512065 2.143071 3.053641 2.440173 1.091283 7 C 2.731142 2.527723 2.820181 3.469397 1.533586 8 H 2.537227 2.780650 3.217488 3.738877 2.144858 9 C 3.313631 3.033268 2.754051 4.050489 2.530556 10 H 3.659299 3.096510 2.561543 3.970812 2.717713 11 C 4.300765 4.286585 3.946770 5.354286 3.901004 12 H 4.734903 4.708047 4.138885 5.745440 4.593414 13 H 4.178575 4.430242 4.260313 5.516663 4.127525 14 H 5.215940 5.121247 4.838986 6.162492 4.472490 15 O 3.304981 2.349750 2.594322 2.616537 1.422645 16 O 4.435199 3.607818 3.988875 3.805435 2.326110 17 H 4.791608 4.020104 4.250950 4.422946 2.663210 18 O 4.086303 3.807983 4.138315 4.608598 2.466761 19 O 4.423639 4.275765 4.899874 4.894248 2.887563 20 H 4.533818 4.205722 4.878629 4.645210 2.742661 6 7 8 9 10 6 H 0.000000 7 C 2.153331 0.000000 8 H 2.443382 1.096054 0.000000 9 C 3.451634 1.483334 2.132949 0.000000 10 H 3.759707 2.207087 3.057281 1.081892 0.000000 11 C 4.710495 2.584177 2.763591 1.480932 2.224657 12 H 5.505161 3.468084 3.666275 2.138314 2.494403 13 H 4.777325 2.747019 2.477131 2.137253 3.085952 14 H 5.203738 3.066824 3.345365 2.136591 2.740991 15 O 2.043032 2.455180 3.373914 2.985957 2.673985 16 O 2.424752 3.010011 3.919765 3.751898 3.560593 17 H 2.946309 2.843403 3.831514 3.373715 3.195447 18 O 2.717053 1.443414 2.051915 2.320637 2.925437 19 O 2.556004 2.342501 2.507787 3.600936 4.233458 20 H 2.268333 2.687956 3.076791 3.957239 4.381809 11 12 13 14 15 11 C 0.000000 12 H 1.089815 0.000000 13 H 1.091019 1.772993 0.000000 14 H 1.096845 1.757397 1.754272 0.000000 15 O 4.454511 5.032993 4.969839 4.862587 0.000000 16 O 5.091034 5.819429 5.598026 5.227935 1.424871 17 H 4.575304 5.320817 5.167080 4.547734 1.879718 18 O 3.085949 4.100503 3.316290 3.051934 2.923124 19 O 4.330326 5.382755 4.307226 4.310954 3.497482 20 H 4.916190 5.914483 5.027686 4.928600 3.063397 16 17 18 19 20 16 O 0.000000 17 H 0.964558 0.000000 18 O 2.771023 2.299208 0.000000 19 O 3.025039 2.844573 1.424718 0.000000 20 H 2.324338 2.332396 1.880902 0.966091 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.019988 2.218110 1.815611 2 6 0 0.546690 2.173447 0.863219 3 1 0 -0.053249 2.692980 0.117670 4 1 0 1.499018 2.688144 0.966702 5 6 0 0.772133 0.726954 0.465289 6 1 0 1.454202 0.257381 1.176049 7 6 0 -0.539119 -0.067521 0.429095 8 1 0 -0.948170 -0.097752 1.445509 9 6 0 -1.542671 0.466937 -0.523543 10 1 0 -1.180593 0.972455 -1.408892 11 6 0 -2.972306 0.092958 -0.426371 12 1 0 -3.616260 0.841954 -0.886834 13 1 0 -3.279995 -0.044671 0.611274 14 1 0 -3.167638 -0.856391 -0.939841 15 8 0 1.415414 0.762772 -0.803106 16 8 0 2.046215 -0.490115 -1.053344 17 1 0 1.344438 -0.984049 -1.493696 18 8 0 -0.328249 -1.434983 0.017970 19 8 0 0.487189 -2.100356 0.978262 20 1 0 1.375349 -1.943347 0.632066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7678215 1.3498306 0.9966461 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 510.9615356738 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 = 510.9495543397 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000721 -0.000454 0.006486 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839022096 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000068453 0.000249402 0.000166425 2 6 -0.000046304 0.000405210 -0.000646374 3 1 0.000190137 -0.000218703 -0.000245162 4 1 -0.000260984 -0.000078624 -0.000046141 5 6 -0.000106078 0.000723442 0.000225660 6 1 -0.000006609 0.000226582 0.000450396 7 6 -0.000040004 -0.000041654 0.000710994 8 1 0.000096183 -0.000238019 0.000320004 9 6 -0.000426110 0.000243384 0.000086422 10 1 -0.000114297 -0.000290325 -0.000091537 11 6 -0.000198358 0.000060047 -0.000009962 12 1 0.000057969 -0.000190484 -0.000135607 13 1 0.000108500 0.000013625 0.000289313 14 1 0.000019054 0.000264816 -0.000049894 15 8 0.000556534 -0.000656327 -0.001168150 16 8 -0.001001915 -0.000020517 0.001646329 17 1 0.001297169 -0.000239812 -0.000387244 18 8 -0.000775205 0.000181429 -0.001338435 19 8 0.001065519 0.000073358 0.001398245 20 1 -0.000483653 -0.000466831 -0.001175280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646329 RMS 0.000549302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003043291 RMS 0.000519579 Search for a local minimum. Step number 7 out of a maximum of 98 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 6 7 DE= -9.86D-05 DEPred=-1.88D-04 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 2.1213D-01 2.4924D-01 Trust test= 5.24D-01 RLast= 8.31D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00407 0.00674 0.00816 0.00874 Eigenvalues --- 0.00892 0.00957 0.01998 0.03855 0.04299 Eigenvalues --- 0.04779 0.05270 0.05561 0.05617 0.05726 Eigenvalues --- 0.07135 0.07310 0.07754 0.08438 0.15650 Eigenvalues --- 0.15885 0.15938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16103 0.16769 0.18129 0.19117 Eigenvalues --- 0.19541 0.21562 0.22054 0.25991 0.29168 Eigenvalues --- 0.29566 0.32286 0.32802 0.33298 0.33428 Eigenvalues --- 0.33692 0.33976 0.34057 0.34152 0.34238 Eigenvalues --- 0.34331 0.34439 0.35115 0.37193 0.37566 Eigenvalues --- 0.39625 0.42750 0.51140 0.51937 RFO step: Lambda=-5.88932380D-05 EMin= 2.83140242D-03 Quartic linear search produced a step of -0.32037. Iteration 1 RMS(Cart)= 0.01777354 RMS(Int)= 0.00013194 Iteration 2 RMS(Cart)= 0.00017083 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00017 -0.00065 0.00153 0.00088 2.05926 R2 2.05771 0.00038 -0.00062 0.00184 0.00123 2.05893 R3 2.05499 0.00026 -0.00079 0.00188 0.00110 2.05608 R4 2.86685 -0.00054 -0.00246 0.00234 -0.00011 2.86674 R5 2.06223 0.00039 -0.00099 0.00219 0.00120 2.06342 R6 2.89806 -0.00079 -0.00353 0.00296 -0.00057 2.89749 R7 2.68841 -0.00044 -0.00032 0.00100 0.00068 2.68909 R8 2.07124 0.00033 -0.00095 0.00205 0.00110 2.07235 R9 2.80309 -0.00047 -0.00277 0.00278 0.00002 2.80311 R10 2.72766 0.00013 -0.00030 0.00134 0.00103 2.72869 R11 2.04448 0.00025 -0.00061 0.00157 0.00096 2.04544 R12 2.79856 0.00003 -0.00176 0.00281 0.00104 2.79960 R13 2.05945 0.00022 -0.00077 0.00182 0.00105 2.06050 R14 2.06173 0.00031 -0.00073 0.00190 0.00116 2.06289 R15 2.07274 0.00026 -0.00090 0.00204 0.00114 2.07388 R16 2.69262 -0.00057 0.00029 0.00098 0.00127 2.69389 R17 1.82275 0.00098 -0.00102 0.00325 0.00222 1.82497 R18 2.69233 -0.00037 0.00084 0.00057 0.00142 2.69375 R19 1.82565 0.00096 -0.00065 0.00289 0.00223 1.82788 A1 1.88881 0.00012 0.00053 -0.00012 0.00041 1.88922 A2 1.89742 0.00019 0.00065 -0.00029 0.00036 1.89778 A3 1.91803 -0.00037 -0.00089 -0.00079 -0.00168 1.91635 A4 1.89846 -0.00001 0.00081 -0.00091 -0.00009 1.89837 A5 1.93607 0.00015 -0.00022 0.00149 0.00127 1.93734 A6 1.92421 -0.00007 -0.00083 0.00058 -0.00025 1.92396 A7 1.90956 0.00007 0.00138 0.00082 0.00219 1.91175 A8 1.95312 0.00046 -0.00098 0.00246 0.00149 1.95461 A9 1.85152 -0.00013 -0.00256 0.00076 -0.00179 1.84973 A10 1.90378 -0.00021 0.00092 -0.00203 -0.00112 1.90266 A11 1.88484 0.00027 0.00191 -0.00017 0.00174 1.88658 A12 1.95910 -0.00045 -0.00060 -0.00179 -0.00238 1.95672 A13 1.88757 0.00008 0.00117 0.00031 0.00149 1.88906 A14 1.98993 0.00001 -0.00108 0.00063 -0.00045 1.98948 A15 1.95261 -0.00048 -0.00022 -0.00381 -0.00402 1.94859 A16 1.93158 0.00003 0.00143 -0.00002 0.00141 1.93300 A17 1.86766 0.00041 0.00068 0.00285 0.00354 1.87120 A18 1.83099 -0.00003 -0.00195 0.00016 -0.00179 1.82919 A19 2.05725 0.00001 0.00007 -0.00012 -0.00004 2.05720 A20 2.11763 -0.00015 -0.00030 0.00028 -0.00002 2.11761 A21 2.08837 0.00014 0.00018 0.00007 0.00026 2.08862 A22 1.94888 -0.00014 -0.00091 0.00041 -0.00050 1.94838 A23 1.94605 0.00005 -0.00014 0.00049 0.00035 1.94640 A24 1.93882 0.00001 -0.00049 0.00084 0.00036 1.93918 A25 1.89853 0.00004 0.00041 -0.00049 -0.00009 1.89845 A26 1.86693 0.00007 0.00063 -0.00051 0.00011 1.86705 A27 1.86066 -0.00002 0.00061 -0.00085 -0.00024 1.86043 A28 1.91200 -0.00304 -0.00354 -0.00309 -0.00663 1.90537 A29 1.78069 -0.00176 -0.00650 -0.00107 -0.00757 1.77312 A30 1.91143 -0.00107 -0.00372 -0.00081 -0.00453 1.90690 A31 1.78109 -0.00171 -0.00638 -0.00199 -0.00837 1.77272 D1 -1.14949 0.00009 0.00065 0.00111 0.00176 -1.14772 D2 0.96256 0.00018 0.00211 0.00071 0.00283 0.96538 D3 3.10457 -0.00019 -0.00088 0.00049 -0.00040 3.10417 D4 3.04574 0.00008 0.00071 0.00083 0.00153 3.04727 D5 -1.12540 0.00017 0.00216 0.00043 0.00260 -1.12281 D6 1.01661 -0.00020 -0.00083 0.00021 -0.00063 1.01598 D7 0.94168 0.00005 0.00038 0.00061 0.00099 0.94266 D8 3.05372 0.00013 0.00183 0.00021 0.00205 3.05577 D9 -1.08746 -0.00024 -0.00116 -0.00001 -0.00117 -1.08863 D10 -1.11432 -0.00021 -0.00745 -0.01551 -0.02297 -1.13728 D11 1.04213 -0.00010 -0.00546 -0.01486 -0.02033 1.02181 D12 3.11630 -0.00048 -0.00890 -0.01699 -0.02589 3.09042 D13 1.00107 0.00004 -0.00573 -0.01427 -0.02000 0.98107 D14 -3.12566 0.00014 -0.00374 -0.01362 -0.01736 3.14016 D15 -1.05150 -0.00024 -0.00717 -0.01575 -0.02292 -1.07442 D16 3.08928 -0.00005 -0.00311 -0.01697 -0.02007 3.06921 D17 -1.03745 0.00006 -0.00112 -0.01632 -0.01743 -1.05489 D18 1.03671 -0.00032 -0.00455 -0.01844 -0.02299 1.01372 D19 2.81477 0.00022 0.00139 0.01255 0.01394 2.82871 D20 0.76903 0.00007 0.00017 0.01129 0.01146 0.78049 D21 -1.33019 0.00043 -0.00186 0.01502 0.01316 -1.31703 D22 0.52397 -0.00032 0.00074 -0.00813 -0.00739 0.51657 D23 -2.83166 -0.00029 0.00054 -0.00690 -0.00635 -2.83802 D24 2.65641 -0.00019 0.00259 -0.00727 -0.00468 2.65173 D25 -0.69922 -0.00016 0.00239 -0.00604 -0.00364 -0.70286 D26 -1.61813 0.00030 0.00300 -0.00387 -0.00086 -1.61899 D27 1.30942 0.00032 0.00281 -0.00263 0.00018 1.30960 D28 1.11142 -0.00005 0.00182 -0.00766 -0.00585 1.10557 D29 -0.95303 -0.00013 0.00009 -0.00767 -0.00758 -0.96061 D30 -3.00572 -0.00034 -0.00092 -0.00904 -0.00995 -3.01567 D31 2.72763 0.00003 -0.00181 0.00408 0.00226 2.72990 D32 0.59973 0.00005 -0.00159 0.00407 0.00248 0.60221 D33 -1.47302 0.00003 -0.00195 0.00427 0.00232 -1.47070 D34 -0.63174 0.00004 -0.00203 0.00531 0.00328 -0.62846 D35 -2.75964 0.00006 -0.00181 0.00531 0.00350 -2.75614 D36 1.45079 0.00005 -0.00217 0.00550 0.00334 1.45413 D37 1.56585 0.00005 0.00753 0.00595 0.01348 1.57932 D38 -1.58454 -0.00034 -0.01023 0.02679 0.01657 -1.56797 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.055010 0.001800 NO RMS Displacement 0.017743 0.001200 NO Predicted change in Energy=-5.570642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.020626 -2.261633 1.763665 2 6 0 -0.504467 -2.204493 0.810519 3 1 0 0.107615 -2.694481 0.053970 4 1 0 -1.447554 -2.739911 0.898438 5 6 0 -0.756912 -0.752937 0.449146 6 1 0 -1.448809 -0.312269 1.169821 7 6 0 0.537801 0.068293 0.433124 8 1 0 0.935414 0.102052 1.454584 9 6 0 1.561713 -0.438468 -0.512974 10 1 0 1.219006 -0.950704 -1.402781 11 6 0 2.981546 -0.030126 -0.402846 12 1 0 3.646950 -0.761300 -0.862773 13 1 0 3.278574 0.109150 0.638329 14 1 0 3.157934 0.927083 -0.909829 15 8 0 -1.395481 -0.771084 -0.822403 16 8 0 -2.032569 0.484735 -1.044234 17 1 0 -1.331499 0.983130 -1.483261 18 8 0 0.298628 1.431803 0.022441 19 8 0 -0.551726 2.067091 0.973896 20 1 0 -1.427437 1.870007 0.613474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089713 0.000000 3 H 1.765781 1.089540 0.000000 4 H 1.770005 1.088033 1.770237 0.000000 5 C 2.146786 1.517016 2.161751 2.151026 0.000000 6 H 2.512352 2.145086 3.056553 2.442764 1.091917 7 C 2.732465 2.528697 2.821656 3.470470 1.533284 8 H 2.553307 2.794320 3.235362 3.750278 2.146131 9 C 3.298783 3.023174 2.743251 4.042822 2.529939 10 H 3.630569 3.072628 2.529441 3.950621 2.715326 11 C 4.294234 4.283971 3.945497 5.352868 3.901848 12 H 4.722224 4.702868 4.135759 5.742015 4.595128 13 H 4.183446 4.437791 4.272798 5.524589 4.130875 14 H 5.211351 5.116595 4.832088 6.158505 4.471610 15 O 3.303762 2.348404 2.593604 2.615394 1.423003 16 O 4.431980 3.606544 3.986710 3.809798 2.321490 17 H 4.785317 4.013272 4.237801 4.421198 2.660503 18 O 4.092752 3.806400 4.130823 4.606486 2.463601 19 O 4.437249 4.274969 4.894238 4.890345 2.875764 20 H 4.526619 4.182374 4.848091 4.618761 2.712276 6 7 8 9 10 6 H 0.000000 7 C 2.152713 0.000000 8 H 2.436652 1.096638 0.000000 9 C 3.451228 1.483343 2.134408 0.000000 10 H 3.760734 2.207474 3.058309 1.082400 0.000000 11 C 4.709664 2.584651 2.766618 1.481485 2.225732 12 H 5.504528 3.469060 3.669870 2.138877 2.494473 13 H 4.775796 2.748747 2.481274 2.138456 3.087271 14 H 5.204135 3.066942 3.348241 2.137789 2.743816 15 O 2.045071 2.453260 3.373441 2.991885 2.684146 16 O 2.424465 2.993796 3.898649 3.748787 3.572363 17 H 2.954770 2.829089 3.813938 3.366463 3.201759 18 O 2.722463 1.443961 2.055424 2.319475 2.924840 19 O 2.550392 2.339807 2.510782 3.599338 4.229796 20 H 2.252178 2.672239 3.068582 3.941188 4.361806 11 12 13 14 15 11 C 0.000000 12 H 1.090371 0.000000 13 H 1.091635 1.773891 0.000000 14 H 1.097449 1.758405 1.755095 0.000000 15 O 4.459082 5.042602 4.975473 4.860555 0.000000 16 O 5.081124 5.817428 5.583934 5.211051 1.425543 17 H 4.560301 5.311590 5.149539 4.526253 1.875659 18 O 3.084827 4.099337 3.317952 3.049508 2.904562 19 O 4.333330 5.385353 4.314781 4.313886 3.463214 20 H 4.907397 5.903599 5.024716 4.922924 3.006348 16 17 18 19 20 16 O 0.000000 17 H 0.965734 0.000000 18 O 2.732986 2.264014 0.000000 19 O 2.961351 2.796541 1.425468 0.000000 20 H 2.243470 2.278608 1.876338 0.967273 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017484 2.251435 1.778620 2 6 0 0.512463 2.196140 0.828055 3 1 0 -0.093326 2.692247 0.070429 4 1 0 1.457469 2.726881 0.923410 5 6 0 0.760299 0.745070 0.461574 6 1 0 1.446316 0.298079 1.183974 7 6 0 -0.538001 -0.070203 0.434958 8 1 0 -0.941248 -0.106685 1.454112 9 6 0 -1.554515 0.445384 -0.514344 10 1 0 -1.204721 0.960000 -1.400011 11 6 0 -2.976747 0.043000 -0.413643 12 1 0 -3.636364 0.779214 -0.873865 13 1 0 -3.279993 -0.099542 0.625294 14 1 0 -3.154721 -0.911143 -0.925825 15 8 0 1.405770 0.765957 -0.806443 16 8 0 2.038372 -0.491742 -1.030452 17 1 0 1.337431 -0.985003 -1.475445 18 8 0 -0.302775 -1.432949 0.019489 19 8 0 0.539577 -2.076297 0.972645 20 1 0 1.418094 -1.881590 0.617801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7824564 1.3581601 0.9976120 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 511.8569713880 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 = 511.8450087550 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.004875 -0.001628 -0.007497 Ang= 1.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839044127 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048074 0.000080230 -0.000078867 2 6 -0.000080344 0.000244236 -0.000181159 3 1 -0.000081490 0.000087186 0.000093618 4 1 0.000073702 0.000091164 -0.000007070 5 6 0.000025508 -0.000148729 0.000038635 6 1 0.000094055 -0.000258307 0.000079854 7 6 0.000363140 0.000126034 -0.000154650 8 1 -0.000047937 -0.000026288 -0.000095768 9 6 -0.000060983 0.000051397 0.000038328 10 1 0.000070020 -0.000031812 0.000130872 11 6 -0.000098617 0.000045250 -0.000083088 12 1 -0.000136108 0.000079881 0.000035309 13 1 -0.000050078 -0.000048188 -0.000073739 14 1 -0.000067611 -0.000079639 0.000118135 15 8 0.000168649 -0.000115058 -0.000060586 16 8 -0.000508595 -0.000132144 -0.000274605 17 1 -0.000055921 -0.000231605 0.000013578 18 8 0.000078157 -0.000004589 0.000525667 19 8 0.000607407 0.000150877 0.000312741 20 1 -0.000244880 0.000120105 -0.000377205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607407 RMS 0.000182303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449624 RMS 0.000358138 Search for a local minimum. Step number 8 out of a maximum of 98 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 6 7 8 DE= -2.20D-05 DEPred=-5.57D-05 R= 3.95D-01 Trust test= 3.95D-01 RLast= 7.56D-02 DXMaxT set to 2.12D-01 ITU= 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00362 0.00407 0.00673 0.00796 0.00891 Eigenvalues --- 0.00956 0.01209 0.01759 0.03931 0.04293 Eigenvalues --- 0.04927 0.05288 0.05611 0.05711 0.05792 Eigenvalues --- 0.07137 0.07305 0.07998 0.08594 0.15654 Eigenvalues --- 0.15807 0.15953 0.15999 0.16000 0.16000 Eigenvalues --- 0.16008 0.16355 0.16551 0.17924 0.19193 Eigenvalues --- 0.19873 0.21927 0.23845 0.27074 0.28237 Eigenvalues --- 0.30344 0.32452 0.33187 0.33389 0.33497 Eigenvalues --- 0.33787 0.34001 0.34088 0.34177 0.34256 Eigenvalues --- 0.34339 0.35042 0.35345 0.37221 0.37419 Eigenvalues --- 0.39086 0.45088 0.48494 0.52357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.18922008D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62382 0.37618 Iteration 1 RMS(Cart)= 0.01433745 RMS(Int)= 0.00021979 Iteration 2 RMS(Cart)= 0.00022010 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00010 -0.00033 0.00066 0.00033 2.05959 R2 2.05893 -0.00015 -0.00046 0.00093 0.00047 2.05940 R3 2.05608 -0.00011 -0.00041 0.00090 0.00048 2.05657 R4 2.86674 -0.00055 0.00004 -0.00043 -0.00039 2.86636 R5 2.06342 -0.00011 -0.00045 0.00115 0.00070 2.06412 R6 2.89749 0.00055 0.00021 0.00134 0.00155 2.89904 R7 2.68909 0.00047 -0.00025 0.00069 0.00044 2.68952 R8 2.07235 -0.00011 -0.00042 0.00103 0.00062 2.07296 R9 2.80311 -0.00034 -0.00001 0.00026 0.00025 2.80336 R10 2.72869 0.00005 -0.00039 0.00053 0.00014 2.72883 R11 2.04544 -0.00011 -0.00036 0.00073 0.00037 2.04581 R12 2.79960 -0.00034 -0.00039 0.00076 0.00037 2.79997 R13 2.06050 -0.00015 -0.00040 0.00077 0.00038 2.06088 R14 2.06289 -0.00009 -0.00044 0.00096 0.00052 2.06341 R15 2.07388 -0.00014 -0.00043 0.00092 0.00049 2.07437 R16 2.69389 -0.00002 -0.00048 -0.00017 -0.00065 2.69324 R17 1.82497 -0.00017 -0.00084 0.00175 0.00091 1.82589 R18 2.69375 -0.00014 -0.00053 -0.00037 -0.00090 2.69284 R19 1.82788 0.00034 -0.00084 0.00200 0.00116 1.82904 A1 1.88922 0.00005 -0.00015 0.00035 0.00019 1.88941 A2 1.89778 0.00006 -0.00013 0.00024 0.00011 1.89789 A3 1.91635 -0.00010 0.00063 -0.00147 -0.00084 1.91551 A4 1.89837 0.00004 0.00004 -0.00017 -0.00014 1.89823 A5 1.93734 0.00000 -0.00048 0.00105 0.00057 1.93791 A6 1.92396 -0.00004 0.00009 0.00001 0.00011 1.92407 A7 1.91175 0.00006 -0.00082 -0.00018 -0.00100 1.91074 A8 1.95461 -0.00056 -0.00056 -0.00063 -0.00119 1.95343 A9 1.84973 -0.00060 0.00067 -0.00284 -0.00216 1.84757 A10 1.90266 0.00012 0.00042 -0.00005 0.00037 1.90302 A11 1.88658 0.00000 -0.00065 0.00252 0.00186 1.88844 A12 1.95672 0.00097 0.00089 0.00123 0.00212 1.95885 A13 1.88906 -0.00012 -0.00056 0.00007 -0.00049 1.88856 A14 1.98948 -0.00057 0.00017 -0.00124 -0.00106 1.98841 A15 1.94859 0.00121 0.00151 0.00073 0.00225 1.95084 A16 1.93300 0.00026 -0.00053 0.00000 -0.00053 1.93247 A17 1.87120 -0.00041 -0.00133 0.00147 0.00013 1.87133 A18 1.82919 -0.00035 0.00067 -0.00088 -0.00020 1.82899 A19 2.05720 0.00009 0.00002 0.00014 0.00016 2.05736 A20 2.11761 -0.00015 0.00001 -0.00038 -0.00037 2.11724 A21 2.08862 0.00005 -0.00010 0.00036 0.00027 2.08889 A22 1.94838 -0.00006 0.00019 -0.00024 -0.00005 1.94832 A23 1.94640 -0.00004 -0.00013 0.00014 0.00001 1.94642 A24 1.93918 -0.00002 -0.00013 0.00035 0.00022 1.93939 A25 1.89845 0.00004 0.00003 -0.00007 -0.00004 1.89841 A26 1.86705 0.00006 -0.00004 0.00018 0.00013 1.86718 A27 1.86043 0.00002 0.00009 -0.00037 -0.00028 1.86015 A28 1.90537 0.00145 0.00250 -0.00207 0.00043 1.90580 A29 1.77312 -0.00027 0.00285 -0.00487 -0.00202 1.77110 A30 1.90690 0.00085 0.00170 -0.00095 0.00075 1.90765 A31 1.77272 -0.00022 0.00315 -0.00518 -0.00203 1.77069 D1 -1.14772 -0.00003 -0.00066 0.00150 0.00084 -1.14688 D2 0.96538 -0.00021 -0.00106 0.00090 -0.00017 0.96522 D3 3.10417 0.00025 0.00015 0.00016 0.00031 3.10448 D4 3.04727 -0.00003 -0.00058 0.00136 0.00078 3.04805 D5 -1.12281 -0.00021 -0.00098 0.00075 -0.00022 -1.12303 D6 1.01598 0.00026 0.00024 0.00002 0.00026 1.01624 D7 0.94266 -0.00005 -0.00037 0.00088 0.00051 0.94317 D8 3.05577 -0.00023 -0.00077 0.00027 -0.00050 3.05527 D9 -1.08863 0.00024 0.00044 -0.00046 -0.00002 -1.08865 D10 -1.13728 0.00011 0.00864 0.00664 0.01528 -1.12200 D11 1.02181 -0.00004 0.00765 0.00584 0.01349 1.03530 D12 3.09042 -0.00002 0.00974 0.00438 0.01411 3.10453 D13 0.98107 -0.00009 0.00753 0.00597 0.01350 0.99456 D14 3.14016 -0.00025 0.00653 0.00517 0.01170 -3.13132 D15 -1.07442 -0.00023 0.00862 0.00371 0.01233 -1.06209 D16 3.06921 0.00060 0.00755 0.00986 0.01741 3.08661 D17 -1.05489 0.00045 0.00656 0.00906 0.01562 -1.03927 D18 1.01372 0.00047 0.00865 0.00759 0.01624 1.02996 D19 2.82871 -0.00022 -0.00524 -0.00059 -0.00583 2.82288 D20 0.78049 0.00002 -0.00431 -0.00015 -0.00446 0.77603 D21 -1.31703 -0.00073 -0.00495 -0.00251 -0.00746 -1.32449 D22 0.51657 0.00041 0.00278 -0.00603 -0.00325 0.51333 D23 -2.83802 0.00040 0.00239 -0.00529 -0.00290 -2.84092 D24 2.65173 0.00004 0.00176 -0.00683 -0.00507 2.64666 D25 -0.70286 0.00003 0.00137 -0.00610 -0.00473 -0.70759 D26 -1.61899 -0.00051 0.00032 -0.00560 -0.00527 -1.62426 D27 1.30960 -0.00052 -0.00007 -0.00486 -0.00493 1.30468 D28 1.10557 0.00033 0.00220 0.00248 0.00468 1.11026 D29 -0.96061 0.00004 0.00285 0.00107 0.00392 -0.95669 D30 -3.01567 0.00011 0.00374 0.00082 0.00456 -3.01111 D31 2.72990 0.00003 -0.00085 0.00500 0.00414 2.73404 D32 0.60221 0.00004 -0.00093 0.00516 0.00422 0.60644 D33 -1.47070 0.00006 -0.00087 0.00529 0.00442 -1.46628 D34 -0.62846 0.00002 -0.00124 0.00572 0.00448 -0.62398 D35 -2.75614 0.00003 -0.00132 0.00588 0.00456 -2.75158 D36 1.45413 0.00005 -0.00125 0.00601 0.00476 1.45888 D37 1.57932 0.00014 -0.00507 0.01746 0.01239 1.59171 D38 -1.56797 -0.00053 -0.00623 -0.03679 -0.04302 -1.61099 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.072799 0.001800 NO RMS Displacement 0.014422 0.001200 NO Predicted change in Energy=-3.337900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.012649 -2.257684 1.771349 2 6 0 -0.506880 -2.205164 0.814696 3 1 0 0.110034 -2.698146 0.063680 4 1 0 -1.450346 -2.740966 0.899299 5 6 0 -0.757971 -0.755253 0.446697 6 1 0 -1.454018 -0.312990 1.162944 7 6 0 0.537952 0.065690 0.436128 8 1 0 0.937143 0.089175 1.457611 9 6 0 1.559842 -0.435343 -0.515401 10 1 0 1.215277 -0.943147 -1.407268 11 6 0 2.979827 -0.026617 -0.406035 12 1 0 3.644476 -0.752828 -0.875296 13 1 0 3.280291 0.102874 0.635705 14 1 0 3.153819 0.935962 -0.904165 15 8 0 -1.389306 -0.781415 -0.828578 16 8 0 -2.033541 0.468954 -1.058220 17 1 0 -1.335639 0.965549 -1.505322 18 8 0 0.302334 1.433524 0.037690 19 8 0 -0.540275 2.065236 0.997661 20 1 0 -1.416316 1.908531 0.617132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089887 0.000000 3 H 1.766246 1.089788 0.000000 4 H 1.770420 1.088288 1.770559 0.000000 5 C 2.146126 1.516810 2.162167 2.151114 0.000000 6 H 2.510598 2.144451 3.056731 2.442251 1.092286 7 C 2.730719 2.528195 2.821457 3.470617 1.534104 8 H 2.541823 2.786132 3.224330 3.744531 2.146722 9 C 3.308166 3.028658 2.749101 4.047038 2.529868 10 H 3.643889 3.081499 2.542690 3.957013 2.714073 11 C 4.303813 4.288751 3.948849 5.357054 3.902460 12 H 4.739144 4.711593 4.142247 5.749704 4.596651 13 H 4.188008 4.438665 4.268894 5.525925 4.132755 14 H 5.217729 5.120730 4.838190 6.162031 4.470697 15 O 3.302191 2.346505 2.591910 2.613259 1.423233 16 O 4.430339 3.604083 3.985485 3.804679 2.321753 17 H 4.789957 4.015315 4.239622 4.419685 2.665565 18 O 4.088338 3.807705 4.136224 4.608756 2.466227 19 O 4.426280 4.274448 4.897451 4.892595 2.882032 20 H 4.553186 4.217653 4.884416 4.658176 2.749220 6 7 8 9 10 6 H 0.000000 7 C 2.153975 0.000000 8 H 2.442583 1.096965 0.000000 9 C 3.451835 1.483475 2.134396 0.000000 10 H 3.758753 2.207856 3.057871 1.082598 0.000000 11 C 4.711973 2.584668 2.767516 1.481679 2.226237 12 H 5.508404 3.469912 3.671658 2.139163 2.494038 13 H 4.781695 2.749843 2.483155 2.138847 3.087423 14 H 5.202402 3.065373 3.347937 2.138311 2.746290 15 O 2.046893 2.455889 3.375936 2.985854 2.672993 16 O 2.425047 3.001379 3.911342 3.744971 3.559590 17 H 2.961135 2.844173 3.835693 3.365450 3.187461 18 O 2.720530 1.444035 2.055829 2.319461 2.927444 19 O 2.553077 2.340102 2.509808 3.598992 4.232731 20 H 2.287900 2.692209 3.091154 3.953972 4.376704 11 12 13 14 15 11 C 0.000000 12 H 1.090572 0.000000 13 H 1.091911 1.774255 0.000000 14 H 1.097708 1.758860 1.755343 0.000000 15 O 4.453941 5.034080 4.973050 4.857477 0.000000 16 O 5.079842 5.810860 5.589294 5.210617 1.425201 17 H 4.562463 5.305780 5.160912 4.529624 1.874233 18 O 3.081861 4.096778 3.316094 3.043949 2.918565 19 O 4.328664 5.381598 4.310290 4.305640 3.487036 20 H 4.910982 5.909466 5.031785 4.913896 3.053951 16 17 18 19 20 16 O 0.000000 17 H 0.966217 0.000000 18 O 2.754583 2.298443 0.000000 19 O 3.000767 2.847251 1.424990 0.000000 20 H 2.293502 2.323905 1.874872 0.967888 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.021313 2.229251 1.804069 2 6 0 0.546675 2.179287 0.850469 3 1 0 -0.055277 2.693738 0.101715 4 1 0 1.499533 2.695790 0.948735 5 6 0 0.772777 0.729762 0.465155 6 1 0 1.455063 0.264955 1.180368 7 6 0 -0.538431 -0.066028 0.434688 8 1 0 -0.945396 -0.095196 1.452951 9 6 0 -1.543667 0.466837 -0.517287 10 1 0 -1.183034 0.979549 -1.399947 11 6 0 -2.971932 0.083963 -0.423268 12 1 0 -3.619211 0.828819 -0.887557 13 1 0 -3.282356 -0.053336 0.614545 14 1 0 -3.160601 -0.868529 -0.935250 15 8 0 1.413731 0.760476 -0.805210 16 8 0 2.035691 -0.498888 -1.046798 17 1 0 1.331722 -0.976164 -1.505285 18 8 0 -0.326015 -1.432804 0.019912 19 8 0 0.497428 -2.092994 0.977351 20 1 0 1.379031 -1.948128 0.605066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7717769 1.3542570 0.9980450 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 511.2881460310 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 = 511.2761673017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003370 0.000657 0.006902 Ang= -0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839063043 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000097047 -0.000036863 -0.000169073 2 6 0.000103548 -0.000028993 0.000028970 3 1 -0.000138186 0.000169119 0.000174747 4 1 0.000227360 0.000180978 -0.000026229 5 6 0.000086132 -0.000051294 0.000142609 6 1 0.000240104 -0.000073273 -0.000334293 7 6 -0.000197718 0.000001580 -0.000155868 8 1 -0.000175656 0.000030615 -0.000263378 9 6 0.000004525 0.000109442 -0.000018982 10 1 0.000113631 0.000006783 0.000276704 11 6 -0.000020045 0.000051387 -0.000091884 12 1 -0.000222331 0.000174892 0.000105471 13 1 -0.000104576 -0.000068788 -0.000220503 14 1 -0.000115216 -0.000228115 0.000190791 15 8 0.000142232 -0.000079163 0.000430677 16 8 0.000531112 0.000568610 -0.000686023 17 1 -0.000689158 -0.000256143 0.000484760 18 8 0.000502614 -0.000373274 0.000051731 19 8 -0.000825038 -0.000059592 -0.000392319 20 1 0.000633714 -0.000037906 0.000472095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825038 RMS 0.000285119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852844 RMS 0.000216647 Search for a local minimum. Step number 9 out of a maximum of 98 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 6 7 8 9 DE= -1.89D-05 DEPred=-3.34D-05 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 3.5676D-01 1.9783D-01 Trust test= 5.67D-01 RLast= 6.59D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00375 0.00406 0.00662 0.00704 0.00892 Eigenvalues --- 0.00956 0.01378 0.02253 0.03986 0.04310 Eigenvalues --- 0.04910 0.05314 0.05610 0.05707 0.05796 Eigenvalues --- 0.07136 0.07299 0.07988 0.08592 0.15652 Eigenvalues --- 0.15892 0.15955 0.16000 0.16000 0.16003 Eigenvalues --- 0.16041 0.16285 0.16804 0.18244 0.19317 Eigenvalues --- 0.20289 0.21891 0.24488 0.27853 0.29308 Eigenvalues --- 0.30769 0.32643 0.33263 0.33440 0.33624 Eigenvalues --- 0.33871 0.34036 0.34100 0.34223 0.34258 Eigenvalues --- 0.34347 0.35024 0.35876 0.37141 0.39132 Eigenvalues --- 0.39240 0.45662 0.51346 0.53061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.24669070D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59680 0.24541 0.15780 Iteration 1 RMS(Cart)= 0.00425011 RMS(Int)= 0.00002831 Iteration 2 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 -0.00019 -0.00027 -0.00020 -0.00047 2.05912 R2 2.05940 -0.00028 -0.00038 -0.00026 -0.00064 2.05876 R3 2.05657 -0.00029 -0.00037 -0.00029 -0.00066 2.05590 R4 2.86636 -0.00026 0.00017 -0.00093 -0.00076 2.86560 R5 2.06412 -0.00040 -0.00047 -0.00040 -0.00087 2.06325 R6 2.89904 -0.00055 -0.00054 -0.00087 -0.00140 2.89764 R7 2.68952 -0.00020 -0.00028 -0.00015 -0.00043 2.68909 R8 2.07296 -0.00031 -0.00042 -0.00029 -0.00071 2.07225 R9 2.80336 -0.00041 -0.00010 -0.00085 -0.00096 2.80241 R10 2.72883 -0.00053 -0.00022 -0.00050 -0.00072 2.72811 R11 2.04581 -0.00027 -0.00030 -0.00028 -0.00058 2.04523 R12 2.79997 -0.00046 -0.00031 -0.00076 -0.00107 2.79890 R13 2.06088 -0.00030 -0.00032 -0.00036 -0.00068 2.06021 R14 2.06341 -0.00025 -0.00039 -0.00020 -0.00060 2.06282 R15 2.07437 -0.00031 -0.00038 -0.00034 -0.00072 2.07365 R16 2.69324 0.00038 0.00006 0.00029 0.00035 2.69359 R17 1.82589 -0.00085 -0.00072 -0.00041 -0.00113 1.82476 R18 2.69284 0.00012 0.00014 0.00003 0.00017 2.69301 R19 1.82904 -0.00075 -0.00082 -0.00016 -0.00099 1.82806 A1 1.88941 0.00000 -0.00014 0.00017 0.00003 1.88944 A2 1.89789 -0.00001 -0.00010 0.00016 0.00006 1.89795 A3 1.91551 0.00009 0.00060 -0.00014 0.00046 1.91597 A4 1.89823 0.00006 0.00007 0.00016 0.00023 1.89846 A5 1.93791 -0.00007 -0.00043 -0.00002 -0.00045 1.93746 A6 1.92407 -0.00007 0.00000 -0.00032 -0.00032 1.92375 A7 1.91074 0.00007 0.00006 0.00026 0.00032 1.91106 A8 1.95343 -0.00016 0.00024 -0.00071 -0.00047 1.95296 A9 1.84757 0.00016 0.00115 -0.00051 0.00065 1.84822 A10 1.90302 0.00005 0.00003 0.00027 0.00030 1.90332 A11 1.88844 -0.00008 -0.00103 0.00063 -0.00039 1.88805 A12 1.95885 -0.00004 -0.00048 0.00009 -0.00039 1.95846 A13 1.88856 -0.00001 -0.00004 -0.00004 -0.00007 1.88849 A14 1.98841 -0.00001 0.00050 -0.00071 -0.00020 1.98821 A15 1.95084 -0.00002 -0.00027 0.00064 0.00036 1.95120 A16 1.93247 0.00003 -0.00001 0.00029 0.00028 1.93275 A17 1.87133 -0.00002 -0.00061 0.00013 -0.00048 1.87085 A18 1.82899 0.00003 0.00036 -0.00026 0.00010 1.82910 A19 2.05736 0.00008 -0.00006 0.00031 0.00025 2.05761 A20 2.11724 -0.00014 0.00015 -0.00054 -0.00039 2.11686 A21 2.08889 0.00006 -0.00015 0.00030 0.00015 2.08904 A22 1.94832 -0.00004 0.00010 -0.00026 -0.00016 1.94816 A23 1.94642 -0.00006 -0.00006 -0.00023 -0.00029 1.94613 A24 1.93939 -0.00005 -0.00014 -0.00009 -0.00024 1.93915 A25 1.89841 0.00005 0.00003 0.00016 0.00018 1.89859 A26 1.86718 0.00008 -0.00007 0.00047 0.00040 1.86758 A27 1.86015 0.00003 0.00015 0.00000 0.00015 1.86030 A28 1.90580 0.00029 0.00087 0.00004 0.00091 1.90671 A29 1.77110 0.00033 0.00201 -0.00077 0.00124 1.77234 A30 1.90765 -0.00044 0.00041 -0.00039 0.00002 1.90767 A31 1.77069 0.00014 0.00214 -0.00088 0.00126 1.77196 D1 -1.14688 0.00001 -0.00062 0.00080 0.00019 -1.14670 D2 0.96522 0.00002 -0.00038 0.00085 0.00047 0.96569 D3 3.10448 -0.00002 -0.00006 0.00021 0.00014 3.10463 D4 3.04805 0.00000 -0.00056 0.00069 0.00013 3.04819 D5 -1.12303 0.00001 -0.00032 0.00074 0.00042 -1.12261 D6 1.01624 -0.00003 0.00000 0.00010 0.00009 1.01633 D7 0.94317 0.00002 -0.00036 0.00071 0.00035 0.94352 D8 3.05527 0.00003 -0.00012 0.00076 0.00064 3.05591 D9 -1.08865 -0.00001 0.00019 0.00012 0.00031 -1.08834 D10 -1.12200 -0.00003 -0.00254 -0.00165 -0.00419 -1.12619 D11 1.03530 0.00000 -0.00223 -0.00179 -0.00402 1.03128 D12 3.10453 0.00001 -0.00161 -0.00216 -0.00377 3.10076 D13 0.99456 -0.00001 -0.00228 -0.00160 -0.00389 0.99067 D14 -3.13132 0.00002 -0.00198 -0.00174 -0.00372 -3.13505 D15 -1.06209 0.00004 -0.00135 -0.00211 -0.00347 -1.06556 D16 3.08661 -0.00009 -0.00385 -0.00058 -0.00443 3.08219 D17 -1.03927 -0.00007 -0.00355 -0.00071 -0.00426 -1.04353 D18 1.02996 -0.00005 -0.00292 -0.00109 -0.00401 1.02596 D19 2.82288 0.00001 0.00015 -0.00091 -0.00075 2.82213 D20 0.77603 -0.00012 -0.00001 -0.00125 -0.00126 0.77477 D21 -1.32449 -0.00011 0.00093 -0.00207 -0.00113 -1.32563 D22 0.51333 -0.00004 0.00248 -0.00368 -0.00120 0.51212 D23 -2.84092 -0.00004 0.00217 -0.00324 -0.00107 -2.84199 D24 2.64666 -0.00004 0.00278 -0.00402 -0.00123 2.64542 D25 -0.70759 -0.00003 0.00248 -0.00358 -0.00110 -0.70869 D26 -1.62426 -0.00003 0.00226 -0.00387 -0.00161 -1.62587 D27 1.30468 -0.00002 0.00196 -0.00344 -0.00148 1.30320 D28 1.11026 -0.00004 -0.00097 0.00136 0.00040 1.11065 D29 -0.95669 0.00000 -0.00039 0.00096 0.00058 -0.95611 D30 -3.01111 -0.00004 -0.00027 0.00070 0.00043 -3.01068 D31 2.73404 0.00002 -0.00203 0.00375 0.00172 2.73576 D32 0.60644 0.00003 -0.00209 0.00389 0.00180 0.60824 D33 -1.46628 0.00006 -0.00215 0.00411 0.00196 -1.46432 D34 -0.62398 0.00003 -0.00233 0.00418 0.00186 -0.62212 D35 -2.75158 0.00004 -0.00239 0.00433 0.00194 -2.74964 D36 1.45888 0.00006 -0.00244 0.00455 0.00210 1.46098 D37 1.59171 -0.00021 -0.00712 0.00077 -0.00635 1.58536 D38 -1.61099 0.00041 0.01473 0.00177 0.01650 -1.59449 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.020967 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-8.467193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.014648 -2.257333 1.769109 2 6 0 -0.505489 -2.203949 0.813118 3 1 0 0.110908 -2.695564 0.061276 4 1 0 -1.448489 -2.739852 0.897779 5 6 0 -0.757507 -0.754301 0.446364 6 1 0 -1.452794 -0.312696 1.163050 7 6 0 0.537832 0.066167 0.434941 8 1 0 0.935635 0.092533 1.456490 9 6 0 1.560189 -0.437566 -0.513867 10 1 0 1.216768 -0.948716 -1.403887 11 6 0 2.979231 -0.027571 -0.404707 12 1 0 3.644347 -0.753934 -0.872236 13 1 0 3.278793 0.103909 0.636714 14 1 0 3.152240 0.934032 -0.904225 15 8 0 -1.389876 -0.779014 -0.828174 16 8 0 -2.035878 0.470902 -1.056476 17 1 0 -1.338047 0.971344 -1.498079 18 8 0 0.303218 1.432741 0.032981 19 8 0 -0.539761 2.067373 0.990837 20 1 0 -1.416618 1.897435 0.619300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089638 0.000000 3 H 1.765788 1.089448 0.000000 4 H 1.769974 1.087938 1.770145 0.000000 5 C 2.145922 1.516410 2.161236 2.150266 0.000000 6 H 2.510439 2.143987 3.055672 2.441613 1.091823 7 C 2.729904 2.526848 2.819405 3.468923 1.533363 8 H 2.543191 2.786502 3.224947 3.744143 2.145743 9 C 3.303367 3.024570 2.744042 4.042946 2.528652 10 H 3.636685 3.075205 2.533991 3.950877 2.712745 11 C 4.299543 4.285206 3.944947 5.353283 3.900727 12 H 4.734093 4.707876 4.138426 5.745763 4.595109 13 H 4.184785 4.436002 4.266576 5.522891 4.130917 14 H 5.213061 5.116167 4.832790 6.157218 4.467737 15 O 3.302119 2.346576 2.591648 2.612897 1.423006 16 O 4.430785 3.604483 3.985545 3.804350 2.322473 17 H 4.788388 4.014632 4.239962 4.418745 2.663782 18 O 4.088283 3.806328 4.132879 4.607264 2.465599 19 O 4.429013 4.275154 4.896225 4.893246 2.881962 20 H 4.542321 4.205838 4.872409 4.645750 2.737890 6 7 8 9 10 6 H 0.000000 7 C 2.153200 0.000000 8 H 2.440269 1.096588 0.000000 9 C 3.450465 1.482969 2.133865 0.000000 10 H 3.757692 2.207313 3.056959 1.082289 0.000000 11 C 4.709777 2.583452 2.766724 1.481111 2.225567 12 H 5.506172 3.468676 3.671048 2.138278 2.492737 13 H 4.778964 2.748637 2.482448 2.137903 3.086101 14 H 5.199451 3.062953 3.345808 2.137354 2.745989 15 O 2.046065 2.454760 3.374505 2.986346 2.674853 16 O 2.424935 3.002019 3.909994 3.748525 3.565910 17 H 2.956946 2.841625 3.830329 3.369492 3.197278 18 O 2.721614 1.443655 2.054869 2.318850 2.927542 19 O 2.554997 2.339883 2.508708 3.598422 4.232835 20 H 2.276324 2.684662 3.080853 3.949390 4.373624 11 12 13 14 15 11 C 0.000000 12 H 1.090214 0.000000 13 H 1.091596 1.773825 0.000000 14 H 1.097328 1.758528 1.754882 0.000000 15 O 4.453436 5.034479 4.972114 4.855011 0.000000 16 O 5.081791 5.813702 5.589928 5.210972 1.425388 17 H 4.564229 5.309663 5.159941 4.529540 1.874890 18 O 3.079793 4.094400 3.314262 3.040393 2.915479 19 O 4.326619 5.379365 4.308357 4.301928 3.483305 20 H 4.906906 5.904897 5.026323 4.911592 3.042906 16 17 18 19 20 16 O 0.000000 17 H 0.965620 0.000000 18 O 2.753801 2.291459 0.000000 19 O 2.996427 2.834297 1.425082 0.000000 20 H 2.286199 2.312383 1.875513 0.967366 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.012082 2.232503 1.799035 2 6 0 0.538720 2.181525 0.846478 3 1 0 -0.063713 2.691702 0.095686 4 1 0 1.489626 2.700928 0.944489 5 6 0 0.769970 0.732226 0.464960 6 1 0 1.452369 0.271159 1.181778 7 6 0 -0.538419 -0.066757 0.434218 8 1 0 -0.944553 -0.098263 1.452337 9 6 0 -1.545014 0.464422 -0.516473 10 1 0 -1.186390 0.980005 -1.397899 11 6 0 -2.971347 0.076479 -0.422852 12 1 0 -3.620890 0.818911 -0.887022 13 1 0 -3.281121 -0.061953 0.614673 14 1 0 -3.156078 -0.876405 -0.934728 15 8 0 1.412578 0.761126 -0.804357 16 8 0 2.039918 -0.496506 -1.042135 17 1 0 1.337502 -0.980395 -1.494778 18 8 0 -0.322944 -1.432313 0.018322 19 8 0 0.502101 -2.091535 0.975185 20 1 0 1.384479 -1.931738 0.612318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7745529 1.3553888 0.9979548 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 511.4648211838 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 = 511.4528406626 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000430 0.000315 -0.001223 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839072742 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019388 -0.000008316 -0.000033382 2 6 0.000000839 -0.000029497 0.000005997 3 1 -0.000036186 0.000030960 0.000050188 4 1 0.000042665 0.000026604 0.000000264 5 6 0.000019120 0.000056742 0.000026047 6 1 0.000020932 -0.000021958 -0.000066668 7 6 -0.000030025 0.000082330 -0.000094861 8 1 -0.000042159 -0.000005509 -0.000031993 9 6 -0.000007928 0.000034243 -0.000057937 10 1 0.000044295 -0.000064970 0.000098835 11 6 0.000020214 0.000016978 -0.000084032 12 1 -0.000050873 0.000055154 0.000010953 13 1 -0.000007957 -0.000027833 -0.000025185 14 1 -0.000030857 -0.000020008 0.000085899 15 8 0.000054451 -0.000081458 0.000057915 16 8 0.000054434 0.000158577 -0.000105190 17 1 -0.000087841 -0.000084728 0.000106607 18 8 0.000115845 -0.000135164 -0.000023404 19 8 -0.000202348 -0.000020091 -0.000001911 20 1 0.000142765 0.000037943 0.000081856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202348 RMS 0.000066292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168013 RMS 0.000045710 Search for a local minimum. Step number 10 out of a maximum of 98 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 6 7 8 9 10 DE= -9.70D-06 DEPred=-8.47D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 3.5676D-01 6.7796D-02 Trust test= 1.15D+00 RLast= 2.26D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00399 0.00417 0.00490 0.00681 0.00890 Eigenvalues --- 0.00956 0.01384 0.02326 0.03992 0.04307 Eigenvalues --- 0.04926 0.05312 0.05613 0.05715 0.05815 Eigenvalues --- 0.07138 0.07282 0.07994 0.08589 0.15644 Eigenvalues --- 0.15861 0.15972 0.15997 0.16000 0.16001 Eigenvalues --- 0.16057 0.16389 0.16951 0.18337 0.19427 Eigenvalues --- 0.20320 0.21782 0.24096 0.27870 0.29810 Eigenvalues --- 0.30678 0.32831 0.33260 0.33459 0.33624 Eigenvalues --- 0.33832 0.33987 0.34095 0.34209 0.34256 Eigenvalues --- 0.34347 0.35047 0.36331 0.37479 0.37690 Eigenvalues --- 0.39266 0.44618 0.50006 0.52597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.82511120D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01952 -0.07639 0.01383 0.04304 Iteration 1 RMS(Cart)= 0.00510123 RMS(Int)= 0.00001907 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 -0.00004 -0.00007 -0.00009 -0.00015 2.05897 R2 2.05876 -0.00007 -0.00009 -0.00017 -0.00026 2.05849 R3 2.05590 -0.00005 -0.00009 -0.00012 -0.00021 2.05570 R4 2.86560 -0.00002 0.00001 -0.00029 -0.00027 2.86533 R5 2.06325 -0.00007 -0.00011 -0.00016 -0.00027 2.06298 R6 2.89764 -0.00007 -0.00009 -0.00029 -0.00038 2.89726 R7 2.68909 -0.00006 -0.00006 -0.00026 -0.00032 2.68877 R8 2.07225 -0.00005 -0.00010 -0.00006 -0.00015 2.07210 R9 2.80241 -0.00004 -0.00003 -0.00022 -0.00025 2.80216 R10 2.72811 -0.00014 -0.00007 -0.00058 -0.00065 2.72746 R11 2.04523 -0.00006 -0.00007 -0.00019 -0.00027 2.04496 R12 2.79890 -0.00006 -0.00009 -0.00028 -0.00037 2.79852 R13 2.06021 -0.00007 -0.00008 -0.00024 -0.00032 2.05989 R14 2.06282 -0.00003 -0.00009 -0.00001 -0.00010 2.06272 R15 2.07365 -0.00006 -0.00009 -0.00017 -0.00026 2.07339 R16 2.69359 0.00008 -0.00001 0.00016 0.00015 2.69374 R17 1.82476 -0.00016 -0.00017 -0.00021 -0.00038 1.82438 R18 2.69301 0.00010 -0.00001 0.00006 0.00005 2.69307 R19 1.82806 -0.00017 -0.00018 -0.00018 -0.00036 1.82770 A1 1.88944 -0.00001 -0.00003 0.00003 0.00000 1.88945 A2 1.89795 -0.00001 -0.00002 -0.00001 -0.00003 1.89792 A3 1.91597 0.00002 0.00013 -0.00004 0.00009 1.91606 A4 1.89846 0.00000 0.00002 -0.00002 0.00000 1.89846 A5 1.93746 0.00000 -0.00010 0.00014 0.00004 1.93750 A6 1.92375 -0.00001 0.00000 -0.00010 -0.00010 1.92365 A7 1.91106 -0.00002 -0.00003 0.00008 0.00005 1.91111 A8 1.95296 0.00003 -0.00001 0.00015 0.00015 1.95311 A9 1.84822 0.00002 0.00021 0.00009 0.00030 1.84852 A10 1.90332 0.00001 0.00003 -0.00001 0.00002 1.90334 A11 1.88805 0.00000 -0.00019 0.00007 -0.00012 1.88793 A12 1.95846 -0.00004 -0.00003 -0.00037 -0.00040 1.95806 A13 1.88849 -0.00002 -0.00004 -0.00019 -0.00022 1.88827 A14 1.98821 0.00005 0.00008 0.00010 0.00017 1.98838 A15 1.95120 -0.00001 0.00005 0.00004 0.00009 1.95129 A16 1.93275 0.00000 -0.00003 0.00021 0.00018 1.93293 A17 1.87085 -0.00001 -0.00017 -0.00011 -0.00028 1.87057 A18 1.82910 -0.00002 0.00009 -0.00005 0.00004 1.82914 A19 2.05761 0.00005 0.00000 0.00040 0.00039 2.05801 A20 2.11686 -0.00008 0.00001 -0.00066 -0.00064 2.11621 A21 2.08904 0.00003 -0.00002 0.00030 0.00028 2.08932 A22 1.94816 0.00000 0.00002 0.00004 0.00006 1.94822 A23 1.94613 -0.00002 -0.00002 -0.00026 -0.00028 1.94585 A24 1.93915 -0.00001 -0.00003 0.00001 -0.00003 1.93913 A25 1.89859 0.00001 0.00001 0.00005 0.00006 1.89866 A26 1.86758 0.00002 0.00000 0.00048 0.00048 1.86806 A27 1.86030 -0.00001 0.00003 -0.00031 -0.00028 1.86002 A28 1.90671 -0.00006 0.00028 -0.00049 -0.00022 1.90649 A29 1.77234 -0.00004 0.00046 -0.00060 -0.00013 1.77221 A30 1.90767 -0.00008 0.00015 -0.00030 -0.00015 1.90752 A31 1.77196 0.00004 0.00050 -0.00003 0.00047 1.77242 D1 -1.14670 0.00000 -0.00012 0.00038 0.00026 -1.14644 D2 0.96569 0.00001 -0.00010 0.00052 0.00041 0.96610 D3 3.10463 0.00000 0.00000 0.00021 0.00021 3.10484 D4 3.04819 -0.00001 -0.00011 0.00028 0.00017 3.04836 D5 -1.12261 0.00001 -0.00009 0.00042 0.00033 -1.12229 D6 1.01633 -0.00001 0.00001 0.00011 0.00012 1.01645 D7 0.94352 -0.00001 -0.00006 0.00027 0.00021 0.94373 D8 3.05591 0.00001 -0.00005 0.00041 0.00037 3.05627 D9 -1.08834 -0.00001 0.00006 0.00010 0.00016 -1.08818 D10 -1.12619 0.00000 0.00004 0.00293 0.00297 -1.12323 D11 1.03128 0.00002 0.00003 0.00312 0.00315 1.03443 D12 3.10076 0.00003 0.00024 0.00315 0.00339 3.10416 D13 0.99067 0.00000 0.00002 0.00312 0.00314 0.99381 D14 -3.13505 0.00002 0.00001 0.00331 0.00332 -3.13173 D15 -1.06556 0.00003 0.00022 0.00335 0.00356 -1.06200 D16 3.08219 -0.00002 -0.00021 0.00296 0.00275 3.08494 D17 -1.04353 0.00000 -0.00022 0.00316 0.00294 -1.04059 D18 1.02596 0.00001 -0.00001 0.00319 0.00318 1.02914 D19 2.82213 -0.00001 -0.00028 0.00152 0.00123 2.82336 D20 0.77477 0.00000 -0.00026 0.00134 0.00108 0.77584 D21 -1.32563 0.00002 -0.00016 0.00154 0.00138 -1.32425 D22 0.51212 -0.00003 0.00048 -0.00597 -0.00549 0.50663 D23 -2.84199 -0.00003 0.00042 -0.00571 -0.00529 -2.84728 D24 2.64542 -0.00001 0.00047 -0.00599 -0.00552 2.63990 D25 -0.70869 -0.00002 0.00040 -0.00572 -0.00532 -0.71401 D26 -1.62587 -0.00004 0.00031 -0.00604 -0.00574 -1.63161 D27 1.30320 -0.00004 0.00024 -0.00578 -0.00553 1.29766 D28 1.11065 -0.00001 -0.00001 0.00153 0.00152 1.11218 D29 -0.95611 0.00002 0.00011 0.00180 0.00192 -0.95419 D30 -3.01068 0.00003 0.00018 0.00164 0.00182 -3.00886 D31 2.73576 0.00003 -0.00030 0.00703 0.00673 2.74249 D32 0.60824 0.00003 -0.00031 0.00712 0.00680 0.61504 D33 -1.46432 0.00006 -0.00031 0.00767 0.00735 -1.45697 D34 -0.62212 0.00003 -0.00036 0.00731 0.00695 -0.61517 D35 -2.74964 0.00003 -0.00037 0.00739 0.00702 -2.74262 D36 1.46098 0.00005 -0.00037 0.00794 0.00757 1.46855 D37 1.58536 -0.00007 -0.00141 -0.01134 -0.01275 1.57261 D38 -1.59449 0.00000 0.00206 -0.00367 -0.00162 -1.59611 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020672 0.001800 NO RMS Displacement 0.005097 0.001200 NO Predicted change in Energy=-2.312510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.009685 -2.256183 1.772493 2 6 0 -0.508088 -2.204137 0.815237 3 1 0 0.109607 -2.697585 0.065868 4 1 0 -1.451624 -2.739070 0.898656 5 6 0 -0.758192 -0.755143 0.445205 6 1 0 -1.454587 -0.311652 1.159433 7 6 0 0.537535 0.064350 0.434723 8 1 0 0.934751 0.089753 1.456437 9 6 0 1.559884 -0.439173 -0.513999 10 1 0 1.217110 -0.954013 -1.401969 11 6 0 2.977508 -0.024364 -0.407292 12 1 0 3.643949 -0.746377 -0.879256 13 1 0 3.279220 0.104244 0.633812 14 1 0 3.145374 0.939889 -0.903140 15 8 0 -1.387729 -0.781384 -0.830514 16 8 0 -2.030681 0.469477 -1.062704 17 1 0 -1.327108 0.971344 -1.492992 18 8 0 0.304088 1.431146 0.034077 19 8 0 -0.536943 2.065961 0.993562 20 1 0 -1.414408 1.898856 0.622672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089558 0.000000 3 H 1.765613 1.089308 0.000000 4 H 1.769801 1.087829 1.769943 0.000000 5 C 2.145798 1.516265 2.161031 2.149984 0.000000 6 H 2.510207 2.143789 3.055366 2.441388 1.091682 7 C 2.730042 2.526689 2.819124 3.468595 1.533162 8 H 2.541467 2.784754 3.222390 3.742746 2.145343 9 C 3.306461 3.026298 2.745901 4.044045 2.528515 10 H 3.637407 3.074918 2.533999 3.949867 2.711719 11 C 4.305862 4.288982 3.949031 5.356523 3.900800 12 H 4.745436 4.715484 4.146328 5.752969 4.597078 13 H 4.190235 4.439059 4.268401 5.525890 4.132168 14 H 5.215978 5.117177 4.835914 6.157401 4.464190 15 O 3.302036 2.346591 2.591783 2.612785 1.422837 16 O 4.430650 3.604603 3.985573 3.804868 2.322222 17 H 4.781981 4.010286 4.237362 4.416182 2.657260 18 O 4.087195 3.805933 4.133431 4.606596 2.465223 19 O 4.425660 4.273918 4.895918 4.892236 2.882408 20 H 4.540317 4.206311 4.874415 4.646280 2.739676 6 7 8 9 10 6 H 0.000000 7 C 2.152935 0.000000 8 H 2.440957 1.096507 0.000000 9 C 3.450169 1.482837 2.133817 0.000000 10 H 3.756511 2.207334 3.056086 1.082148 0.000000 11 C 4.709631 2.582698 2.767556 1.480915 2.225450 12 H 5.508203 3.468952 3.673463 2.138016 2.491162 13 H 4.781022 2.749194 2.484644 2.137495 3.084900 14 H 5.194246 3.058965 3.343230 2.137058 2.748435 15 O 2.045729 2.454125 3.373861 2.984244 2.672367 16 O 2.424859 3.000358 3.909482 3.744180 3.562243 17 H 2.949184 2.831186 3.819992 3.358975 3.191917 18 O 2.719689 1.443311 2.054308 2.318514 2.929987 19 O 2.553943 2.339498 2.507097 3.597933 4.235034 20 H 2.275098 2.685296 3.080027 3.950293 4.377547 11 12 13 14 15 11 C 0.000000 12 H 1.090045 0.000000 13 H 1.091544 1.773685 0.000000 14 H 1.097190 1.758591 1.754548 0.000000 15 O 4.450560 5.032035 4.970814 4.849440 0.000000 16 O 5.074978 5.806323 5.586288 5.199836 1.425466 17 H 4.549714 5.295153 5.147175 4.511320 1.874729 18 O 3.075791 4.090288 3.312365 3.031932 2.916342 19 O 4.322408 5.375552 4.305909 4.292432 3.486899 20 H 4.903929 5.902544 5.025027 4.902992 3.048959 16 17 18 19 20 16 O 0.000000 17 H 0.965419 0.000000 18 O 2.752977 2.281262 0.000000 19 O 3.001374 2.829399 1.425109 0.000000 20 H 2.294212 2.311695 1.875746 0.967176 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.029395 2.229772 1.803751 2 6 0 0.553179 2.177856 0.849763 3 1 0 -0.048166 2.693137 0.101792 4 1 0 1.507241 2.691465 0.946426 5 6 0 0.775144 0.728268 0.464425 6 1 0 1.456498 0.261655 1.178428 7 6 0 -0.537636 -0.063133 0.434739 8 1 0 -0.943033 -0.091976 1.453144 9 6 0 -1.541806 0.473211 -0.515411 10 1 0 -1.181421 0.990946 -1.394682 11 6 0 -2.968715 0.087612 -0.424015 12 1 0 -3.616024 0.829190 -0.892257 13 1 0 -3.280978 -0.046676 0.613254 14 1 0 -3.153330 -0.866964 -0.932473 15 8 0 1.414744 0.755948 -0.806248 16 8 0 2.032635 -0.505584 -1.048532 17 1 0 1.321807 -0.987215 -1.489880 18 8 0 -0.330340 -1.429833 0.019642 19 8 0 0.489678 -2.093675 0.977671 20 1 0 1.373289 -1.941059 0.615224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726246 1.3560971 0.9993084 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 511.5366630813 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 = 511.5246794769 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000111 -0.000378 0.002530 Ang= -0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839075105 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001996 -0.000008974 0.000013636 2 6 0.000012183 -0.000022367 0.000023245 3 1 0.000014825 -0.000015355 -0.000016177 4 1 -0.000015711 -0.000015516 0.000001867 5 6 0.000015328 0.000030596 -0.000029797 6 1 -0.000029134 0.000009426 0.000023631 7 6 -0.000017895 -0.000101502 0.000047626 8 1 0.000023138 0.000001859 0.000024567 9 6 -0.000019591 0.000003373 -0.000066913 10 1 0.000002136 -0.000095302 0.000039662 11 6 0.000051475 -0.000004996 -0.000049286 12 1 0.000001672 0.000014913 -0.000019103 13 1 0.000028763 -0.000012714 0.000037537 14 1 -0.000005748 0.000046781 0.000041774 15 8 -0.000025754 -0.000028352 -0.000015286 16 8 -0.000065669 -0.000007795 0.000073432 17 1 0.000049757 0.000063137 -0.000099679 18 8 0.000048645 0.000103207 -0.000079725 19 8 -0.000074282 0.000036930 0.000042894 20 1 0.000003864 0.000002650 0.000006095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103207 RMS 0.000041607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146439 RMS 0.000035026 Search for a local minimum. Step number 11 out of a maximum of 98 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 6 7 8 9 10 11 DE= -2.36D-06 DEPred=-2.31D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 3.5676D-01 8.2397D-02 Trust test= 1.02D+00 RLast= 2.75D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00186 0.00407 0.00472 0.00885 0.00946 Eigenvalues --- 0.01057 0.01376 0.02171 0.04044 0.04314 Eigenvalues --- 0.04938 0.05337 0.05613 0.05718 0.05821 Eigenvalues --- 0.07139 0.07256 0.08010 0.08587 0.15672 Eigenvalues --- 0.15855 0.15975 0.15997 0.16001 0.16009 Eigenvalues --- 0.16076 0.16414 0.16950 0.18455 0.19396 Eigenvalues --- 0.20205 0.21650 0.23995 0.27801 0.29913 Eigenvalues --- 0.30679 0.32597 0.33272 0.33462 0.33698 Eigenvalues --- 0.33924 0.33988 0.34105 0.34229 0.34293 Eigenvalues --- 0.34348 0.35052 0.36841 0.37504 0.39566 Eigenvalues --- 0.40836 0.46318 0.50018 0.53756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.83818592D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11477 0.21351 -0.19552 -0.07439 -0.05838 Iteration 1 RMS(Cart)= 0.00585477 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00001 -0.00008 0.00003 -0.00005 2.05892 R2 2.05849 0.00003 -0.00011 0.00002 -0.00009 2.05840 R3 2.05570 0.00002 -0.00011 0.00006 -0.00005 2.05565 R4 2.86533 0.00007 -0.00034 0.00013 -0.00021 2.86512 R5 2.06298 0.00004 -0.00016 0.00013 -0.00003 2.06295 R6 2.89726 0.00003 -0.00033 0.00033 0.00000 2.89726 R7 2.68877 0.00005 -0.00008 -0.00009 -0.00017 2.68860 R8 2.07210 0.00003 -0.00010 0.00019 0.00009 2.07218 R9 2.80216 0.00007 -0.00031 0.00028 -0.00002 2.80213 R10 2.72746 0.00015 -0.00023 -0.00022 -0.00045 2.72701 R11 2.04496 0.00001 -0.00012 -0.00007 -0.00018 2.04478 R12 2.79852 0.00009 -0.00029 0.00019 -0.00010 2.79843 R13 2.05989 0.00000 -0.00015 -0.00014 -0.00029 2.05960 R14 2.06272 0.00004 -0.00007 0.00024 0.00017 2.06288 R15 2.07339 0.00002 -0.00013 0.00002 -0.00011 2.07328 R16 2.69374 0.00006 0.00012 0.00011 0.00023 2.69398 R17 1.82438 0.00011 -0.00016 0.00015 -0.00001 1.82437 R18 2.69307 0.00009 0.00003 -0.00007 -0.00004 2.69302 R19 1.82770 -0.00001 -0.00008 -0.00008 -0.00016 1.82754 A1 1.88945 0.00000 0.00006 -0.00001 0.00005 1.88950 A2 1.89792 -0.00001 0.00005 -0.00012 -0.00007 1.89785 A3 1.91606 0.00001 -0.00005 0.00004 -0.00001 1.91604 A4 1.89846 -0.00001 0.00005 -0.00017 -0.00011 1.89835 A5 1.93750 0.00000 0.00001 0.00022 0.00023 1.93774 A6 1.92365 0.00000 -0.00012 0.00002 -0.00010 1.92355 A7 1.91111 0.00000 0.00010 -0.00017 -0.00006 1.91104 A8 1.95311 -0.00001 -0.00021 0.00010 -0.00011 1.95299 A9 1.84852 -0.00001 -0.00014 0.00017 0.00003 1.84854 A10 1.90334 -0.00001 0.00008 -0.00019 -0.00010 1.90324 A11 1.88793 -0.00002 0.00021 -0.00024 -0.00004 1.88789 A12 1.95806 0.00003 -0.00003 0.00032 0.00029 1.95835 A13 1.88827 0.00001 -0.00003 -0.00025 -0.00028 1.88799 A14 1.98838 0.00004 -0.00021 0.00037 0.00015 1.98853 A15 1.95129 -0.00003 0.00019 0.00010 0.00030 1.95159 A16 1.93293 -0.00002 0.00012 -0.00017 -0.00004 1.93288 A17 1.87057 0.00000 0.00003 -0.00019 -0.00016 1.87041 A18 1.82914 0.00000 -0.00009 0.00012 0.00003 1.82917 A19 2.05801 0.00001 0.00015 0.00049 0.00063 2.05864 A20 2.11621 -0.00004 -0.00025 -0.00083 -0.00108 2.11513 A21 2.08932 0.00003 0.00013 0.00056 0.00070 2.09002 A22 1.94822 0.00001 -0.00008 0.00024 0.00016 1.94838 A23 1.94585 0.00001 -0.00010 -0.00023 -0.00033 1.94552 A24 1.93913 0.00000 -0.00003 0.00006 0.00003 1.93916 A25 1.89866 -0.00001 0.00006 -0.00003 0.00003 1.89868 A26 1.86806 0.00001 0.00021 0.00057 0.00078 1.86884 A27 1.86002 -0.00002 -0.00003 -0.00063 -0.00066 1.85936 A28 1.90649 0.00004 -0.00006 0.00007 0.00001 1.90651 A29 1.77221 0.00005 -0.00032 0.00028 -0.00004 1.77217 A30 1.90752 0.00001 -0.00018 -0.00004 -0.00021 1.90731 A31 1.77242 0.00001 -0.00029 0.00025 -0.00004 1.77238 D1 -1.14644 0.00000 0.00031 0.00078 0.00109 -1.14535 D2 0.96610 -0.00001 0.00034 0.00050 0.00084 0.96695 D3 3.10484 0.00002 0.00009 0.00106 0.00115 3.10599 D4 3.04836 0.00000 0.00026 0.00063 0.00088 3.04924 D5 -1.12229 -0.00001 0.00030 0.00034 0.00064 -1.12165 D6 1.01645 0.00002 0.00004 0.00090 0.00095 1.01739 D7 0.94373 0.00000 0.00026 0.00067 0.00094 0.94467 D8 3.05627 -0.00001 0.00030 0.00039 0.00069 3.05697 D9 -1.08818 0.00002 0.00005 0.00095 0.00100 -1.08718 D10 -1.12323 -0.00001 -0.00035 0.00033 -0.00001 -1.12324 D11 1.03443 0.00000 -0.00035 0.00018 -0.00018 1.03425 D12 3.10416 0.00000 -0.00048 0.00067 0.00018 3.10434 D13 0.99381 -0.00001 -0.00029 0.00006 -0.00024 0.99357 D14 -3.13173 -0.00001 -0.00030 -0.00010 -0.00040 -3.13213 D15 -1.06200 0.00000 -0.00043 0.00039 -0.00004 -1.06203 D16 3.08494 -0.00001 0.00000 -0.00017 -0.00017 3.08477 D17 -1.04059 -0.00001 -0.00001 -0.00033 -0.00033 -1.04093 D18 1.02914 -0.00001 -0.00014 0.00016 0.00003 1.02916 D19 2.82336 0.00001 -0.00007 -0.00001 -0.00008 2.82328 D20 0.77584 0.00001 -0.00021 0.00022 0.00000 0.77585 D21 -1.32425 0.00001 -0.00044 0.00041 -0.00002 -1.32427 D22 0.50663 -0.00003 -0.00189 -0.00911 -0.01100 0.49563 D23 -2.84728 -0.00003 -0.00172 -0.00787 -0.00959 -2.85687 D24 2.63990 -0.00001 -0.00198 -0.00931 -0.01129 2.62861 D25 -0.71401 -0.00001 -0.00181 -0.00806 -0.00988 -0.72389 D26 -1.63161 -0.00002 -0.00194 -0.00955 -0.01148 -1.64309 D27 1.29766 -0.00001 -0.00176 -0.00830 -0.01007 1.28760 D28 1.11218 -0.00002 0.00059 -0.00116 -0.00057 1.11160 D29 -0.95419 -0.00002 0.00049 -0.00079 -0.00030 -0.95450 D30 -3.00886 0.00001 0.00037 -0.00057 -0.00019 -3.00906 D31 2.74249 0.00003 0.00202 0.01111 0.01313 2.75562 D32 0.61504 0.00002 0.00208 0.01114 0.01322 0.62826 D33 -1.45697 0.00004 0.00221 0.01203 0.01424 -1.44273 D34 -0.61517 0.00003 0.00219 0.01236 0.01455 -0.60062 D35 -2.74262 0.00003 0.00225 0.01239 0.01464 -2.72798 D36 1.46855 0.00005 0.00238 0.01328 0.01567 1.48422 D37 1.57261 0.00009 -0.00112 0.00292 0.00180 1.57441 D38 -1.59611 0.00000 0.00049 0.00058 0.00107 -1.59504 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.024493 0.001800 NO RMS Displacement 0.005854 0.001200 NO Predicted change in Energy=-2.273022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.004818 -2.257054 1.773911 2 6 0 -0.511140 -2.204442 0.815735 3 1 0 0.107063 -2.699008 0.067593 4 1 0 -1.455554 -2.738005 0.897615 5 6 0 -0.758675 -0.755263 0.445145 6 1 0 -1.454921 -0.310555 1.158740 7 6 0 0.538379 0.062140 0.435821 8 1 0 0.934355 0.086969 1.458081 9 6 0 1.561114 -0.443207 -0.511494 10 1 0 1.219655 -0.966974 -1.394619 11 6 0 2.976600 -0.020221 -0.409322 12 1 0 3.645207 -0.735112 -0.888655 13 1 0 3.282369 0.104030 0.631220 14 1 0 3.135830 0.948408 -0.899320 15 8 0 -1.387304 -0.780830 -0.830935 16 8 0 -2.028248 0.471060 -1.063897 17 1 0 -1.324122 0.971171 -1.495312 18 8 0 0.307966 1.429142 0.034987 19 8 0 -0.533447 2.065074 0.993363 20 1 0 -1.410595 1.898617 0.621650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089533 0.000000 3 H 1.765587 1.089259 0.000000 4 H 1.769716 1.087801 1.769810 0.000000 5 C 2.145674 1.516156 2.161063 2.149798 0.000000 6 H 2.509608 2.143637 3.055339 2.441454 1.091669 7 C 2.730171 2.526503 2.818788 3.468405 1.533162 8 H 2.541305 2.784354 3.221728 3.742494 2.145167 9 C 3.306838 3.026173 2.745587 4.043757 2.528628 10 H 3.630388 3.068003 2.525048 3.943048 2.709860 11 C 4.312936 4.293706 3.954440 5.360823 3.901626 12 H 4.760042 4.726425 4.158096 5.763688 4.601478 13 H 4.197953 4.444525 4.272853 5.531370 4.135583 14 H 5.217699 5.116861 4.838594 6.156251 4.458391 15 O 3.301889 2.346456 2.592276 2.612102 1.422747 16 O 4.430476 3.604572 3.986120 3.804419 2.322260 17 H 4.782817 4.010785 4.238063 4.416034 2.658134 18 O 4.087028 3.805711 4.133165 4.606435 2.465275 19 O 4.424904 4.273268 4.895282 4.891729 2.881939 20 H 4.538800 4.204971 4.873235 4.645045 2.738473 6 7 8 9 10 6 H 0.000000 7 C 2.152849 0.000000 8 H 2.440547 1.096553 0.000000 9 C 3.450180 1.482824 2.133808 0.000000 10 H 3.755514 2.207651 3.054519 1.082051 0.000000 11 C 4.709723 2.581854 2.769377 1.480864 2.225760 12 H 5.512112 3.470191 3.678546 2.137966 2.488586 13 H 4.784567 2.751257 2.489410 2.137284 3.083158 14 H 5.186096 3.052019 3.338549 2.136991 2.754221 15 O 2.045614 2.454288 3.373836 2.984829 2.673692 16 O 2.424818 3.000657 3.909592 3.744937 3.567379 17 H 2.950241 2.832759 3.821656 3.360499 3.199585 18 O 2.719768 1.443071 2.054018 2.318343 2.935357 19 O 2.553445 2.339105 2.506653 3.597674 4.239002 20 H 2.273956 2.684340 3.079038 3.949584 4.381229 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 H 1.091632 1.773649 0.000000 14 H 1.097130 1.758925 1.754138 0.000000 15 O 4.449713 5.033050 4.972598 4.842901 0.000000 16 O 5.071324 5.802900 5.586661 5.188703 1.425591 17 H 4.545156 5.289013 5.147216 4.499655 1.874806 18 O 3.069149 4.083416 3.310361 3.016761 2.916803 19 O 4.316992 5.370678 4.305496 4.277007 3.486590 20 H 4.898196 5.897345 5.024395 4.887354 3.047948 16 17 18 19 20 16 O 0.000000 17 H 0.965414 0.000000 18 O 2.753790 2.283695 0.000000 19 O 3.001271 2.831129 1.425086 0.000000 20 H 2.293574 2.312825 1.875641 0.967092 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044736 2.231248 1.803732 2 6 0 0.566332 2.176008 0.848762 3 1 0 -0.033438 2.694453 0.101784 4 1 0 1.523416 2.684284 0.943408 5 6 0 0.779570 0.725140 0.463742 6 1 0 1.458886 0.254916 1.177296 7 6 0 -0.537816 -0.058639 0.435927 8 1 0 -0.941927 -0.084587 1.454970 9 6 0 -1.540211 0.483135 -0.512995 10 1 0 -1.178904 1.007690 -1.387715 11 6 0 -2.966754 0.095424 -0.425754 12 1 0 -3.613297 0.832436 -0.901840 13 1 0 -3.283365 -0.032420 0.611104 14 1 0 -3.146982 -0.863352 -0.927711 15 8 0 1.418170 0.748668 -0.807418 16 8 0 2.028682 -0.516576 -1.049781 17 1 0 1.315268 -0.993713 -1.491828 18 8 0 -0.339370 -1.426591 0.021463 19 8 0 0.478352 -2.094379 0.978678 20 1 0 1.362216 -1.946344 0.615172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727864 1.3564229 0.9997950 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 511.5763413462 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 = 511.5643558655 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000379 -0.000132 0.002332 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839078138 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016505 -0.000010279 0.000022138 2 6 -0.000013589 -0.000069898 0.000049779 3 1 0.000027364 -0.000028252 -0.000028329 4 1 -0.000034084 -0.000028424 0.000008390 5 6 0.000045915 0.000085025 0.000003648 6 1 -0.000035365 0.000005167 0.000033142 7 6 -0.000039679 -0.000168572 0.000031129 8 1 0.000040139 0.000003130 0.000047424 9 6 -0.000016308 -0.000002501 -0.000041129 10 1 -0.000005945 -0.000064438 -0.000009811 11 6 0.000071200 -0.000026833 -0.000036420 12 1 0.000026618 -0.000001532 -0.000024983 13 1 0.000034132 -0.000009083 0.000052440 14 1 0.000002468 0.000063165 0.000018175 15 8 -0.000062349 0.000020630 -0.000082078 16 8 -0.000007813 -0.000055996 0.000097806 17 1 0.000054401 0.000060342 -0.000085072 18 8 -0.000045293 0.000156169 -0.000081753 19 8 0.000023325 0.000076292 0.000070293 20 1 -0.000081640 -0.000004112 -0.000044788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168572 RMS 0.000053720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247673 RMS 0.000050487 Search for a local minimum. Step number 12 out of a maximum of 98 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 6 7 8 9 10 11 12 DE= -3.03D-06 DEPred=-2.27D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 3.5676D-01 1.3110D-01 Trust test= 1.33D+00 RLast= 4.37D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00097 0.00407 0.00475 0.00926 0.00948 Eigenvalues --- 0.01068 0.01379 0.02161 0.04025 0.04324 Eigenvalues --- 0.04926 0.05367 0.05613 0.05718 0.05828 Eigenvalues --- 0.07138 0.07247 0.08013 0.08610 0.15682 Eigenvalues --- 0.15849 0.15982 0.15997 0.16003 0.16007 Eigenvalues --- 0.16082 0.16471 0.17229 0.18430 0.19388 Eigenvalues --- 0.20479 0.21690 0.24295 0.28211 0.30022 Eigenvalues --- 0.30792 0.33186 0.33262 0.33600 0.33791 Eigenvalues --- 0.33935 0.34044 0.34113 0.34279 0.34342 Eigenvalues --- 0.34488 0.35057 0.36755 0.37519 0.39678 Eigenvalues --- 0.43377 0.47527 0.51346 0.53222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.58299130D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.10362 -1.20306 -0.19355 0.21296 0.08003 Iteration 1 RMS(Cart)= 0.00700497 RMS(Int)= 0.00003822 Iteration 2 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00003 0.00007 -0.00003 0.00004 2.05896 R2 2.05840 0.00005 0.00008 -0.00002 0.00006 2.05846 R3 2.05565 0.00004 0.00012 -0.00002 0.00009 2.05574 R4 2.86512 0.00014 0.00005 0.00026 0.00031 2.86543 R5 2.06295 0.00005 0.00020 -0.00014 0.00006 2.06301 R6 2.89726 0.00002 0.00032 -0.00032 0.00001 2.89726 R7 2.68860 0.00007 -0.00006 0.00015 0.00009 2.68869 R8 2.07218 0.00006 0.00027 0.00004 0.00031 2.07249 R9 2.80213 0.00012 0.00026 0.00007 0.00033 2.80246 R10 2.72701 0.00025 -0.00024 0.00049 0.00025 2.72726 R11 2.04478 0.00004 -0.00003 -0.00002 -0.00005 2.04473 R12 2.79843 0.00014 0.00021 0.00008 0.00030 2.79872 R13 2.05960 0.00003 -0.00012 -0.00010 -0.00022 2.05938 R14 2.06288 0.00006 0.00033 0.00005 0.00038 2.06326 R15 2.07328 0.00005 0.00007 -0.00003 0.00004 2.07332 R16 2.69398 -0.00002 0.00019 -0.00004 0.00015 2.69413 R17 1.82437 0.00011 0.00029 -0.00020 0.00009 1.82445 R18 2.69302 0.00008 -0.00003 0.00018 0.00015 2.69317 R19 1.82754 0.00009 0.00006 0.00013 0.00018 1.82772 A1 1.88950 -0.00001 0.00003 -0.00007 -0.00004 1.88946 A2 1.89785 -0.00001 -0.00010 0.00000 -0.00010 1.89776 A3 1.91604 0.00001 -0.00009 0.00005 -0.00004 1.91600 A4 1.89835 -0.00001 -0.00018 0.00004 -0.00014 1.89821 A5 1.93774 0.00001 0.00034 0.00002 0.00036 1.93810 A6 1.92355 0.00001 -0.00001 -0.00005 -0.00006 1.92349 A7 1.91104 -0.00003 -0.00009 -0.00026 -0.00035 1.91069 A8 1.95299 0.00006 0.00010 0.00027 0.00036 1.95336 A9 1.84854 0.00001 -0.00002 0.00013 0.00011 1.84866 A10 1.90324 -0.00001 -0.00023 -0.00006 -0.00029 1.90295 A11 1.88789 0.00000 -0.00006 0.00007 0.00000 1.88789 A12 1.95835 -0.00004 0.00030 -0.00014 0.00016 1.95851 A13 1.88799 0.00000 -0.00023 -0.00012 -0.00034 1.88765 A14 1.98853 0.00006 0.00029 0.00012 0.00042 1.98895 A15 1.95159 -0.00006 0.00003 0.00012 0.00015 1.95173 A16 1.93288 -0.00003 -0.00011 -0.00009 -0.00019 1.93269 A17 1.87041 0.00002 -0.00002 0.00006 0.00004 1.87046 A18 1.82917 0.00000 0.00002 -0.00010 -0.00008 1.82909 A19 2.05864 -0.00001 0.00057 0.00013 0.00071 2.05935 A20 2.11513 0.00000 -0.00099 -0.00013 -0.00112 2.11401 A21 2.09002 0.00000 0.00067 0.00008 0.00075 2.09077 A22 1.94838 0.00002 0.00022 0.00012 0.00034 1.94872 A23 1.94552 0.00001 -0.00025 -0.00013 -0.00039 1.94513 A24 1.93916 0.00000 0.00009 -0.00006 0.00003 1.93919 A25 1.89868 -0.00001 -0.00003 -0.00003 -0.00006 1.89862 A26 1.86884 0.00000 0.00068 0.00029 0.00097 1.86981 A27 1.85936 -0.00002 -0.00072 -0.00017 -0.00089 1.85846 A28 1.90651 -0.00006 -0.00027 -0.00004 -0.00031 1.90620 A29 1.77217 0.00004 -0.00023 0.00025 0.00002 1.77219 A30 1.90731 0.00013 -0.00029 0.00070 0.00042 1.90772 A31 1.77238 0.00000 -0.00030 -0.00025 -0.00055 1.77184 D1 -1.14535 0.00000 0.00105 -0.00069 0.00036 -1.14499 D2 0.96695 0.00000 0.00077 -0.00077 -0.00001 0.96694 D3 3.10599 0.00000 0.00118 -0.00071 0.00047 3.10646 D4 3.04924 0.00000 0.00086 -0.00065 0.00021 3.04945 D5 -1.12165 0.00000 0.00057 -0.00073 -0.00016 -1.12181 D6 1.01739 0.00000 0.00098 -0.00067 0.00032 1.01771 D7 0.94467 0.00000 0.00087 -0.00069 0.00018 0.94486 D8 3.05697 0.00000 0.00058 -0.00077 -0.00019 3.05678 D9 -1.08718 0.00000 0.00100 -0.00070 0.00030 -1.08688 D10 -1.12324 0.00000 -0.00031 0.00058 0.00027 -1.12297 D11 1.03425 0.00001 -0.00041 0.00047 0.00005 1.03430 D12 3.10434 0.00001 -0.00016 0.00051 0.00035 3.10469 D13 0.99357 0.00000 -0.00051 0.00038 -0.00013 0.99344 D14 -3.13213 0.00001 -0.00062 0.00027 -0.00035 -3.13248 D15 -1.06203 0.00001 -0.00037 0.00031 -0.00006 -1.06209 D16 3.08477 -0.00003 -0.00056 0.00033 -0.00022 3.08454 D17 -1.04093 -0.00003 -0.00066 0.00022 -0.00044 -1.04137 D18 1.02916 -0.00003 -0.00041 0.00026 -0.00015 1.02901 D19 2.82328 0.00000 0.00048 -0.00030 0.00018 2.82346 D20 0.77585 0.00002 0.00062 -0.00010 0.00053 0.77637 D21 -1.32427 0.00006 0.00077 0.00003 0.00079 -1.32348 D22 0.49563 -0.00002 -0.01098 -0.00009 -0.01107 0.48457 D23 -2.85687 -0.00002 -0.00951 0.00038 -0.00913 -2.86600 D24 2.62861 0.00000 -0.01114 -0.00022 -0.01136 2.61725 D25 -0.72389 0.00001 -0.00967 0.00024 -0.00943 -0.73332 D26 -1.64309 0.00002 -0.01121 -0.00024 -0.01145 -1.65453 D27 1.28760 0.00002 -0.00973 0.00023 -0.00951 1.27809 D28 1.11160 -0.00003 -0.00128 -0.00046 -0.00173 1.10987 D29 -0.95450 -0.00002 -0.00101 -0.00042 -0.00143 -0.95592 D30 -3.00906 0.00001 -0.00088 -0.00030 -0.00119 -3.01024 D31 2.75562 0.00002 0.01298 0.00485 0.01784 2.77345 D32 0.62826 0.00002 0.01304 0.00491 0.01795 0.64621 D33 -1.44273 0.00003 0.01406 0.00525 0.01931 -1.42342 D34 -0.60062 0.00003 0.01447 0.00533 0.01980 -0.58082 D35 -2.72798 0.00002 0.01453 0.00538 0.01991 -2.70807 D36 1.48422 0.00004 0.01554 0.00573 0.02127 1.50549 D37 1.57441 0.00007 0.00412 -0.00013 0.00399 1.57840 D38 -1.59504 -0.00003 -0.00005 0.00080 0.00075 -1.59429 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.026454 0.001800 NO RMS Displacement 0.007004 0.001200 NO Predicted change in Energy=-1.784671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000357 -2.258349 1.775605 2 6 0 -0.514608 -2.205137 0.816900 3 1 0 0.103205 -2.701574 0.069634 4 1 0 -1.460217 -2.736762 0.898257 5 6 0 -0.759005 -0.755464 0.445494 6 1 0 -1.454810 -0.309352 1.158689 7 6 0 0.539360 0.059872 0.436950 8 1 0 0.934405 0.084061 1.459761 9 6 0 1.562586 -0.447066 -0.509255 10 1 0 1.222539 -0.979802 -1.387511 11 6 0 2.976110 -0.016015 -0.411429 12 1 0 3.646432 -0.721113 -0.902467 13 1 0 3.287387 0.098858 0.628768 14 1 0 3.125757 0.959524 -0.890674 15 8 0 -1.387090 -0.780158 -0.830922 16 8 0 -2.024978 0.473296 -1.064359 17 1 0 -1.320662 0.970446 -1.498977 18 8 0 0.311586 1.427356 0.035770 19 8 0 -0.531314 2.064717 0.992004 20 1 0 -1.407688 1.898603 0.618069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089557 0.000000 3 H 1.765606 1.089289 0.000000 4 H 1.769716 1.087852 1.769787 0.000000 5 C 2.145806 1.516319 2.161486 2.149938 0.000000 6 H 2.509319 2.143549 3.055516 2.441346 1.091700 7 C 2.730689 2.526949 2.819704 3.468756 1.533165 8 H 2.541473 2.784481 3.222283 3.742531 2.145035 9 C 3.307853 3.027249 2.747310 4.044890 2.529118 10 H 3.624046 3.062442 2.518070 3.938125 2.708644 11 C 4.320449 4.299553 3.961973 5.366445 3.902843 12 H 4.777973 4.740549 4.173926 5.777829 4.607174 13 H 4.204310 4.449601 4.277156 5.536525 4.139655 14 H 5.218416 5.116947 4.843722 6.155807 4.451730 15 O 3.302126 2.346722 2.593033 2.612222 1.422793 16 O 4.430491 3.604768 3.986841 3.804640 2.322110 17 H 4.784672 4.012148 4.239300 4.416967 2.659923 18 O 4.087579 3.806279 4.134323 4.606847 2.465510 19 O 4.425562 4.273476 4.896010 4.891405 2.881655 20 H 4.539023 4.204499 4.872906 4.644123 2.737635 6 7 8 9 10 6 H 0.000000 7 C 2.152660 0.000000 8 H 2.440034 1.096717 0.000000 9 C 3.450461 1.482997 2.133947 0.000000 10 H 3.755108 2.208238 3.053160 1.082024 0.000000 11 C 4.710028 2.581328 2.771268 1.481021 2.226350 12 H 5.517298 3.472445 3.685582 2.138254 2.485446 13 H 4.789142 2.754990 2.495454 2.137303 3.080988 14 H 5.176053 3.043257 3.330616 2.137166 2.762259 15 O 2.045677 2.454456 3.373935 2.985801 2.675783 16 O 2.424783 3.000113 3.909045 3.745107 3.572435 17 H 2.952807 2.834897 3.824282 3.361846 3.206831 18 O 2.719789 1.443205 2.054287 2.318515 2.941084 19 O 2.552809 2.339622 2.508013 3.598229 4.243488 20 H 2.273666 2.684164 3.080002 3.949121 4.384708 11 12 13 14 15 11 C 0.000000 12 H 1.089777 0.000000 13 H 1.091833 1.773682 0.000000 14 H 1.097153 1.759483 1.753731 0.000000 15 O 4.449427 5.034376 4.975349 4.836926 0.000000 16 O 5.067211 5.798078 5.588211 5.176549 1.425672 17 H 4.540717 5.281024 5.149862 4.487850 1.874920 18 O 3.063167 4.076445 3.312393 2.999454 2.917151 19 O 4.312898 5.366883 4.310339 4.259120 3.485502 20 H 4.893190 5.892290 5.028214 4.869323 3.045613 16 17 18 19 20 16 O 0.000000 17 H 0.965460 0.000000 18 O 2.753188 2.286580 0.000000 19 O 2.998713 2.832929 1.425164 0.000000 20 H 2.289784 2.313208 1.875380 0.967188 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.059267 2.234409 1.802456 2 6 0 0.579204 2.175386 0.846780 3 1 0 -0.018501 2.696981 0.100298 4 1 0 1.539393 2.678184 0.939796 5 6 0 0.783616 0.722827 0.462709 6 1 0 1.460994 0.249571 1.176148 7 6 0 -0.537998 -0.053888 0.437305 8 1 0 -0.940792 -0.076374 1.457128 9 6 0 -1.539221 0.492043 -0.510743 10 1 0 -1.177513 1.023047 -1.381361 11 6 0 -2.965427 0.101781 -0.426760 12 1 0 -3.611310 0.830997 -0.915324 13 1 0 -3.287273 -0.013975 0.610117 14 1 0 -3.140221 -0.864248 -0.916639 15 8 0 1.421149 0.741428 -0.809119 16 8 0 2.023652 -0.527904 -1.050626 17 1 0 1.308150 -0.999909 -1.494901 18 8 0 -0.347582 -1.423521 0.024162 19 8 0 0.469503 -2.094612 0.979726 20 1 0 1.352987 -1.950702 0.613395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726858 1.3567654 1.0000920 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 511.5837302027 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 = 511.5717444854 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000641 -0.000285 0.002113 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839080317 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011032 -0.000000899 0.000005925 2 6 -0.000014985 -0.000034620 0.000021421 3 1 0.000012821 -0.000004082 -0.000016034 4 1 -0.000011456 -0.000003236 0.000003478 5 6 0.000058729 0.000048764 0.000025415 6 1 -0.000026511 -0.000000383 0.000008505 7 6 -0.000022379 -0.000134296 0.000030844 8 1 0.000022248 0.000033252 0.000002334 9 6 -0.000005763 0.000028071 0.000008511 10 1 -0.000009380 -0.000004358 -0.000013956 11 6 0.000038086 -0.000038784 -0.000014094 12 1 0.000005985 0.000004712 -0.000008674 13 1 0.000018354 -0.000013918 0.000023771 14 1 -0.000007555 0.000027194 0.000014858 15 8 -0.000054848 0.000059227 -0.000040812 16 8 0.000011024 -0.000076702 0.000020008 17 1 0.000021453 0.000024049 -0.000021820 18 8 -0.000050686 0.000096199 -0.000031630 19 8 0.000033682 -0.000026193 -0.000022475 20 1 -0.000029849 0.000016003 0.000004426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134296 RMS 0.000034153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102125 RMS 0.000020854 Search for a local minimum. Step number 13 out of a maximum of 98 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 6 7 8 9 10 11 12 13 DE= -2.18D-06 DEPred=-1.78D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 3.5676D-01 1.6243D-01 Trust test= 1.22D+00 RLast= 5.41D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00080 0.00407 0.00478 0.00940 0.01017 Eigenvalues --- 0.01112 0.01385 0.02208 0.04024 0.04322 Eigenvalues --- 0.04922 0.05375 0.05612 0.05716 0.05819 Eigenvalues --- 0.07135 0.07245 0.08024 0.08633 0.15698 Eigenvalues --- 0.15854 0.15991 0.15998 0.16005 0.16017 Eigenvalues --- 0.16075 0.16510 0.17235 0.18422 0.19442 Eigenvalues --- 0.20523 0.21756 0.24215 0.28565 0.30089 Eigenvalues --- 0.30737 0.33182 0.33267 0.33638 0.33876 Eigenvalues --- 0.33932 0.34067 0.34113 0.34274 0.34343 Eigenvalues --- 0.34413 0.35062 0.36652 0.37595 0.38964 Eigenvalues --- 0.40727 0.47825 0.51093 0.52990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.12451356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20879 -0.19564 0.02873 -0.06789 0.02601 Iteration 1 RMS(Cart)= 0.00271297 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 0.00001 0.00001 0.00001 0.00002 2.05899 R2 2.05846 0.00002 0.00002 0.00002 0.00004 2.05850 R3 2.05574 0.00001 0.00003 0.00000 0.00003 2.05577 R4 2.86543 0.00004 0.00007 0.00005 0.00012 2.86554 R5 2.06301 0.00002 0.00002 0.00002 0.00004 2.06306 R6 2.89726 -0.00001 0.00002 -0.00013 -0.00011 2.89715 R7 2.68869 0.00005 0.00001 0.00009 0.00011 2.68880 R8 2.07249 0.00001 0.00008 0.00001 0.00008 2.07258 R9 2.80246 0.00002 0.00008 -0.00002 0.00006 2.80252 R10 2.72726 0.00010 0.00004 0.00015 0.00019 2.72745 R11 2.04473 0.00002 -0.00001 0.00000 -0.00001 2.04472 R12 2.79872 0.00005 0.00007 0.00005 0.00013 2.79885 R13 2.05938 0.00000 -0.00004 -0.00005 -0.00010 2.05928 R14 2.06326 0.00003 0.00009 0.00007 0.00017 2.06343 R15 2.07332 0.00002 0.00002 0.00000 0.00002 2.07334 R16 2.69413 -0.00006 0.00003 -0.00007 -0.00004 2.69409 R17 1.82445 0.00004 0.00003 0.00002 0.00006 1.82451 R18 2.69317 -0.00002 0.00003 -0.00004 -0.00001 2.69316 R19 1.82772 0.00002 0.00005 -0.00001 0.00004 1.82776 A1 1.88946 0.00000 -0.00001 0.00000 -0.00001 1.88945 A2 1.89776 0.00000 -0.00002 0.00004 0.00002 1.89777 A3 1.91600 0.00000 -0.00002 0.00002 0.00000 1.91601 A4 1.89821 0.00001 -0.00004 0.00004 0.00000 1.89821 A5 1.93810 -0.00001 0.00009 -0.00006 0.00003 1.93813 A6 1.92349 0.00000 -0.00001 -0.00004 -0.00004 1.92345 A7 1.91069 -0.00001 -0.00008 0.00001 -0.00007 1.91062 A8 1.95336 0.00001 0.00009 -0.00002 0.00007 1.95343 A9 1.84866 0.00000 0.00002 -0.00005 -0.00003 1.84863 A10 1.90295 0.00000 -0.00007 0.00010 0.00003 1.90298 A11 1.88789 0.00000 0.00001 -0.00006 -0.00006 1.88784 A12 1.95851 0.00000 0.00003 0.00002 0.00005 1.95855 A13 1.88765 0.00001 -0.00008 0.00016 0.00007 1.88772 A14 1.98895 0.00003 0.00010 0.00010 0.00020 1.98915 A15 1.95173 -0.00002 0.00003 -0.00012 -0.00009 1.95165 A16 1.93269 -0.00001 -0.00004 0.00000 -0.00004 1.93265 A17 1.87046 0.00000 0.00001 -0.00006 -0.00005 1.87041 A18 1.82909 0.00000 -0.00002 -0.00009 -0.00011 1.82898 A19 2.05935 -0.00002 0.00017 -0.00002 0.00015 2.05949 A20 2.11401 0.00002 -0.00026 -0.00004 -0.00030 2.11371 A21 2.09077 0.00000 0.00017 0.00014 0.00031 2.09109 A22 1.94872 0.00001 0.00008 0.00006 0.00014 1.94886 A23 1.94513 0.00001 -0.00009 -0.00004 -0.00013 1.94500 A24 1.93919 -0.00001 0.00001 -0.00006 -0.00005 1.93914 A25 1.89862 -0.00001 -0.00001 -0.00005 -0.00006 1.89856 A26 1.86981 0.00001 0.00022 0.00020 0.00042 1.87023 A27 1.85846 0.00000 -0.00021 -0.00011 -0.00032 1.85814 A28 1.90620 0.00002 -0.00010 0.00015 0.00005 1.90625 A29 1.77219 0.00001 -0.00003 0.00010 0.00007 1.77226 A30 1.90772 0.00000 0.00008 -0.00012 -0.00005 1.90767 A31 1.77184 0.00004 -0.00013 0.00029 0.00016 1.77199 D1 -1.14499 -0.00001 0.00010 -0.00043 -0.00033 -1.14532 D2 0.96694 0.00000 0.00001 -0.00031 -0.00029 0.96665 D3 3.10646 0.00000 0.00012 -0.00033 -0.00021 3.10625 D4 3.04945 -0.00001 0.00006 -0.00040 -0.00034 3.04911 D5 -1.12181 0.00000 -0.00002 -0.00028 -0.00030 -1.12211 D6 1.01771 0.00000 0.00008 -0.00030 -0.00022 1.01749 D7 0.94486 -0.00001 0.00005 -0.00038 -0.00033 0.94452 D8 3.05678 0.00000 -0.00003 -0.00026 -0.00030 3.05649 D9 -1.08688 0.00000 0.00007 -0.00029 -0.00022 -1.08710 D10 -1.12297 0.00000 0.00029 -0.00046 -0.00017 -1.12314 D11 1.03430 0.00000 0.00025 -0.00028 -0.00004 1.03427 D12 3.10469 0.00000 0.00032 -0.00042 -0.00010 3.10459 D13 0.99344 0.00000 0.00020 -0.00040 -0.00020 0.99324 D14 -3.13248 0.00001 0.00016 -0.00022 -0.00006 -3.13254 D15 -1.06209 0.00000 0.00023 -0.00035 -0.00013 -1.06221 D16 3.08454 0.00000 0.00018 -0.00040 -0.00022 3.08433 D17 -1.04137 0.00000 0.00014 -0.00022 -0.00008 -1.04145 D18 1.02901 0.00000 0.00021 -0.00035 -0.00015 1.02887 D19 2.82346 0.00000 0.00011 -0.00004 0.00007 2.82353 D20 0.77637 0.00001 0.00019 0.00001 0.00020 0.77657 D21 -1.32348 0.00001 0.00025 -0.00009 0.00017 -1.32331 D22 0.48457 0.00001 -0.00265 0.00092 -0.00174 0.48283 D23 -2.86600 0.00001 -0.00223 0.00138 -0.00085 -2.86685 D24 2.61725 0.00003 -0.00272 0.00119 -0.00153 2.61572 D25 -0.73332 0.00003 -0.00229 0.00165 -0.00064 -0.73395 D26 -1.65453 0.00003 -0.00274 0.00107 -0.00167 -1.65620 D27 1.27809 0.00003 -0.00231 0.00153 -0.00078 1.27731 D28 1.10987 0.00000 -0.00032 0.00066 0.00034 1.11021 D29 -0.95592 0.00000 -0.00024 0.00057 0.00034 -0.95559 D30 -3.01024 0.00002 -0.00019 0.00065 0.00046 -3.00978 D31 2.77345 0.00001 0.00413 0.00363 0.00776 2.78122 D32 0.64621 0.00002 0.00416 0.00368 0.00784 0.65404 D33 -1.42342 0.00002 0.00448 0.00388 0.00836 -1.41506 D34 -0.58082 0.00002 0.00457 0.00408 0.00865 -0.57218 D35 -2.70807 0.00002 0.00459 0.00413 0.00872 -2.69935 D36 1.50549 0.00002 0.00491 0.00433 0.00924 1.51473 D37 1.57840 0.00001 0.00049 -0.00039 0.00010 1.57850 D38 -1.59429 -0.00002 -0.00033 -0.00035 -0.00068 -1.59497 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012275 0.001800 NO RMS Displacement 0.002713 0.001200 NO Predicted change in Energy=-4.330483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000135 -2.258088 1.776155 2 6 0 -0.515040 -2.205102 0.817537 3 1 0 0.102437 -2.702102 0.070336 4 1 0 -1.460844 -2.736343 0.899330 5 6 0 -0.759049 -0.755444 0.445567 6 1 0 -1.454821 -0.308957 1.158596 7 6 0 0.539424 0.059607 0.436751 8 1 0 0.934426 0.084306 1.459613 9 6 0 1.562806 -0.447709 -0.509132 10 1 0 1.223101 -0.982172 -1.386466 11 6 0 2.976089 -0.015594 -0.411522 12 1 0 3.646270 -0.716543 -0.908544 13 1 0 3.289394 0.092742 0.628860 14 1 0 3.123380 0.963522 -0.884178 15 8 0 -1.387203 -0.780494 -0.830872 16 8 0 -2.024697 0.473026 -1.064909 17 1 0 -1.320280 0.969783 -1.499880 18 8 0 0.311805 1.427019 0.034871 19 8 0 -0.530716 2.065002 0.991015 20 1 0 -1.407266 1.899481 0.617178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089570 0.000000 3 H 1.765625 1.089309 0.000000 4 H 1.769748 1.087865 1.769816 0.000000 5 C 2.145872 1.516381 2.161581 2.149971 0.000000 6 H 2.509460 2.143566 3.055569 2.441200 1.091723 7 C 2.730668 2.527014 2.819974 3.468773 1.533108 8 H 2.541635 2.784709 3.222788 3.742632 2.145072 9 C 3.307862 3.027528 2.747862 4.045252 2.529261 10 H 3.622952 3.061752 2.517205 3.937708 2.708629 11 C 4.320997 4.300292 3.963255 5.367232 3.902978 12 H 4.783124 4.744646 4.178445 5.781921 4.608901 13 H 4.202608 4.448529 4.275488 5.535489 4.140400 14 H 5.216398 5.116065 4.844997 6.155080 4.449306 15 O 3.302209 2.346792 2.593026 2.612349 1.422849 16 O 4.430640 3.604863 3.986843 3.804762 2.322184 17 H 4.784877 4.012322 4.239391 4.417164 2.660103 18 O 4.087692 3.806382 4.134577 4.606859 2.465471 19 O 4.425761 4.273656 4.896306 4.891468 2.881765 20 H 4.539755 4.205212 4.873684 4.644711 2.738295 6 7 8 9 10 6 H 0.000000 7 C 2.152652 0.000000 8 H 2.440035 1.096761 0.000000 9 C 3.450599 1.483029 2.133978 0.000000 10 H 3.755239 2.208357 3.053011 1.082018 0.000000 11 C 4.710020 2.581194 2.771194 1.481088 2.226602 12 H 5.519087 3.473431 3.688309 2.138370 2.484092 13 H 4.790570 2.756872 2.497218 2.137340 3.080024 14 H 5.172238 3.039531 3.325342 2.137201 2.765697 15 O 2.045703 2.454492 3.374043 2.986104 2.676387 16 O 2.424918 3.000102 3.909057 3.745239 3.573400 17 H 2.953094 2.835041 3.824444 3.362001 3.208080 18 O 2.719804 1.443306 2.054368 2.318523 2.941914 19 O 2.552985 2.339662 2.507865 3.598194 4.244239 20 H 2.274333 2.684639 3.080272 3.949582 4.386039 11 12 13 14 15 11 C 0.000000 12 H 1.089726 0.000000 13 H 1.091921 1.773673 0.000000 14 H 1.097164 1.759724 1.753598 0.000000 15 O 4.449635 5.034479 4.976337 4.836300 0.000000 16 O 5.066905 5.796498 5.590442 5.174548 1.425652 17 H 4.540296 5.278257 5.152653 4.486117 1.874972 18 O 3.062484 4.074745 3.316498 2.994067 2.917062 19 O 4.312039 5.365868 4.314419 4.252297 3.485641 20 H 4.892805 5.891488 5.032202 4.863830 3.046230 16 17 18 19 20 16 O 0.000000 17 H 0.965489 0.000000 18 O 2.752973 2.286531 0.000000 19 O 2.998865 2.833280 1.425159 0.000000 20 H 2.290287 2.313836 1.875502 0.967207 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.060889 2.234891 1.802096 2 6 0 0.581067 2.175276 0.846574 3 1 0 -0.015897 2.697443 0.099868 4 1 0 1.541757 2.677101 0.939838 5 6 0 0.784176 0.722426 0.462667 6 1 0 1.461154 0.248709 1.176215 7 6 0 -0.538041 -0.053150 0.437291 8 1 0 -0.940889 -0.075381 1.457145 9 6 0 -1.538991 0.493344 -0.510769 10 1 0 -1.177178 1.025409 -1.380689 11 6 0 -2.965248 0.102984 -0.426911 12 1 0 -3.610564 0.828283 -0.921899 13 1 0 -3.289069 -0.005456 0.610235 14 1 0 -3.138438 -0.866880 -0.909753 15 8 0 1.421884 0.740338 -0.809146 16 8 0 2.023183 -0.529555 -1.050589 17 1 0 1.307317 -1.000915 -1.495028 18 8 0 -0.348637 -1.423027 0.024137 19 8 0 0.467550 -2.094788 0.979989 20 1 0 1.351309 -1.952232 0.613739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726300 1.3567644 1.0000837 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 511.5763406016 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 = 511.5643545577 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000022 0.000345 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839081003 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005250 0.000000622 -0.000000423 2 6 -0.000014451 -0.000016666 0.000009707 3 1 0.000003658 0.000004671 -0.000007042 4 1 -0.000001257 -0.000000641 0.000002483 5 6 0.000022678 0.000015949 0.000018801 6 1 -0.000010499 0.000003492 -0.000001062 7 6 0.000005024 -0.000073374 0.000013158 8 1 0.000007700 0.000034251 -0.000017720 9 6 0.000008728 0.000010786 0.000016094 10 1 -0.000008358 0.000013951 -0.000012937 11 6 0.000015253 -0.000038957 -0.000005834 12 1 -0.000001655 0.000008525 -0.000003727 13 1 0.000010292 -0.000014890 0.000009956 14 1 -0.000007685 0.000013949 0.000013587 15 8 -0.000022468 0.000049974 -0.000020327 16 8 0.000017803 -0.000056313 0.000009344 17 1 0.000004323 0.000002654 -0.000000408 18 8 -0.000054233 0.000061308 0.000004569 19 8 0.000022590 -0.000016898 -0.000024952 20 1 -0.000002692 -0.000002392 -0.000003267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073374 RMS 0.000021555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057807 RMS 0.000013632 Search for a local minimum. Step number 14 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 DE= -6.87D-07 DEPred=-4.33D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.10D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00049 0.00400 0.00476 0.00667 0.00953 Eigenvalues --- 0.01081 0.01398 0.02311 0.04055 0.04322 Eigenvalues --- 0.04949 0.05409 0.05611 0.05719 0.05818 Eigenvalues --- 0.07132 0.07247 0.08023 0.08682 0.15666 Eigenvalues --- 0.15855 0.15976 0.15995 0.16005 0.16013 Eigenvalues --- 0.16081 0.16623 0.17165 0.18485 0.19544 Eigenvalues --- 0.20590 0.21697 0.24202 0.28437 0.30100 Eigenvalues --- 0.30792 0.33254 0.33277 0.33735 0.33869 Eigenvalues --- 0.33912 0.34043 0.34114 0.34283 0.34347 Eigenvalues --- 0.34448 0.35070 0.36711 0.38203 0.39197 Eigenvalues --- 0.40181 0.48474 0.51559 0.52999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.12326752D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00766 -1.91316 -0.29277 0.20547 -0.00720 Iteration 1 RMS(Cart)= 0.00824128 RMS(Int)= 0.00008616 Iteration 2 RMS(Cart)= 0.00008916 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00000 0.00006 -0.00002 0.00004 2.05902 R2 2.05850 0.00000 0.00010 -0.00005 0.00005 2.05854 R3 2.05577 0.00000 0.00007 -0.00005 0.00002 2.05579 R4 2.86554 0.00001 0.00030 -0.00007 0.00023 2.86577 R5 2.06306 0.00001 0.00010 -0.00003 0.00006 2.06312 R6 2.89715 -0.00001 -0.00022 -0.00009 -0.00031 2.89685 R7 2.68880 0.00001 0.00025 -0.00005 0.00021 2.68900 R8 2.07258 -0.00001 0.00018 -0.00014 0.00004 2.07262 R9 2.80252 0.00000 0.00016 -0.00005 0.00011 2.80263 R10 2.72745 0.00005 0.00049 0.00009 0.00059 2.72804 R11 2.04472 0.00001 0.00001 -0.00005 -0.00005 2.04467 R12 2.79885 0.00001 0.00030 -0.00011 0.00019 2.79904 R13 2.05928 0.00000 -0.00016 -0.00014 -0.00030 2.05898 R14 2.06343 0.00001 0.00034 0.00006 0.00040 2.06383 R15 2.07334 0.00001 0.00006 -0.00004 0.00002 2.07336 R16 2.69409 -0.00006 -0.00011 -0.00008 -0.00018 2.69391 R17 1.82451 0.00000 0.00012 -0.00003 0.00009 1.82460 R18 2.69316 -0.00004 0.00000 -0.00007 -0.00007 2.69309 R19 1.82776 0.00000 0.00012 -0.00007 0.00005 1.82781 A1 1.88945 0.00000 -0.00004 0.00001 -0.00003 1.88943 A2 1.89777 0.00000 0.00004 0.00003 0.00007 1.89785 A3 1.91601 0.00000 0.00000 0.00005 0.00005 1.91606 A4 1.89821 0.00000 0.00001 0.00003 0.00005 1.89826 A5 1.93813 -0.00001 0.00006 -0.00016 -0.00010 1.93803 A6 1.92345 0.00000 -0.00008 0.00003 -0.00004 1.92341 A7 1.91062 0.00000 -0.00017 0.00009 -0.00008 1.91054 A8 1.95343 0.00000 0.00020 0.00000 0.00020 1.95363 A9 1.84863 0.00000 -0.00005 -0.00003 -0.00008 1.84855 A10 1.90298 0.00000 0.00006 0.00007 0.00013 1.90311 A11 1.88784 0.00000 -0.00011 -0.00005 -0.00016 1.88768 A12 1.95855 0.00000 0.00005 -0.00008 -0.00003 1.95852 A13 1.88772 0.00001 0.00017 0.00005 0.00022 1.88794 A14 1.98915 0.00000 0.00041 -0.00001 0.00040 1.98955 A15 1.95165 -0.00002 -0.00022 -0.00016 -0.00038 1.95126 A16 1.93265 0.00000 -0.00009 0.00017 0.00007 1.93272 A17 1.87041 0.00000 -0.00007 -0.00021 -0.00028 1.87012 A18 1.82898 0.00001 -0.00023 0.00015 -0.00008 1.82890 A19 2.05949 -0.00002 0.00024 -0.00008 0.00016 2.05965 A20 2.11371 0.00002 -0.00050 -0.00010 -0.00060 2.11311 A21 2.09109 0.00000 0.00056 0.00021 0.00077 2.09186 A22 1.94886 0.00000 0.00027 0.00006 0.00034 1.94919 A23 1.94500 0.00000 -0.00023 -0.00010 -0.00033 1.94467 A24 1.93914 -0.00001 -0.00009 -0.00006 -0.00015 1.93899 A25 1.89856 -0.00001 -0.00014 -0.00007 -0.00020 1.89836 A26 1.87023 0.00001 0.00079 0.00032 0.00111 1.87134 A27 1.85814 0.00000 -0.00061 -0.00016 -0.00077 1.85737 A28 1.90625 0.00000 0.00007 0.00003 0.00010 1.90635 A29 1.77226 0.00000 0.00015 -0.00002 0.00013 1.77239 A30 1.90767 0.00000 -0.00001 0.00000 -0.00002 1.90766 A31 1.77199 0.00000 0.00028 -0.00009 0.00018 1.77218 D1 -1.14532 -0.00001 -0.00084 -0.00046 -0.00130 -1.14662 D2 0.96665 0.00000 -0.00075 -0.00031 -0.00106 0.96559 D3 3.10625 0.00000 -0.00060 -0.00043 -0.00103 3.10522 D4 3.04911 0.00000 -0.00083 -0.00041 -0.00124 3.04787 D5 -1.12211 0.00000 -0.00074 -0.00025 -0.00100 -1.12310 D6 1.01749 0.00000 -0.00060 -0.00037 -0.00097 1.01652 D7 0.94452 0.00000 -0.00084 -0.00037 -0.00121 0.94331 D8 3.05649 0.00000 -0.00075 -0.00022 -0.00096 3.05552 D9 -1.08710 0.00000 -0.00060 -0.00033 -0.00093 -1.08803 D10 -1.12314 -0.00001 -0.00030 0.00010 -0.00020 -1.12333 D11 1.03427 0.00000 -0.00001 0.00035 0.00034 1.03461 D12 3.10459 0.00000 -0.00018 0.00042 0.00024 3.10483 D13 0.99324 0.00000 -0.00034 0.00026 -0.00008 0.99317 D14 -3.13254 0.00000 -0.00005 0.00051 0.00046 -3.13208 D15 -1.06221 0.00000 -0.00023 0.00058 0.00036 -1.06186 D16 3.08433 0.00000 -0.00040 0.00020 -0.00021 3.08412 D17 -1.04145 0.00000 -0.00011 0.00044 0.00033 -1.04113 D18 1.02887 0.00001 -0.00029 0.00052 0.00023 1.02909 D19 2.82353 -0.00001 0.00018 -0.00040 -0.00022 2.82331 D20 0.77657 0.00000 0.00046 -0.00046 0.00000 0.77657 D21 -1.32331 0.00000 0.00043 -0.00047 -0.00004 -1.32335 D22 0.48283 0.00002 -0.00239 0.00273 0.00034 0.48316 D23 -2.86685 0.00002 -0.00070 0.00293 0.00223 -2.86462 D24 2.61572 0.00003 -0.00194 0.00291 0.00097 2.61669 D25 -0.73395 0.00003 -0.00025 0.00312 0.00286 -0.73109 D26 -1.65620 0.00003 -0.00220 0.00283 0.00063 -1.65557 D27 1.27731 0.00003 -0.00051 0.00303 0.00252 1.27983 D28 1.11021 0.00000 0.00064 -0.00129 -0.00065 1.10956 D29 -0.95559 0.00000 0.00061 -0.00113 -0.00052 -0.95611 D30 -3.00978 0.00000 0.00087 -0.00130 -0.00043 -3.01022 D31 2.78122 0.00001 0.01472 0.00663 0.02135 2.80256 D32 0.65404 0.00002 0.01486 0.00674 0.02160 0.67564 D33 -1.41506 0.00002 0.01583 0.00704 0.02288 -1.39218 D34 -0.57218 0.00001 0.01640 0.00680 0.02320 -0.54898 D35 -2.69935 0.00001 0.01654 0.00691 0.02345 -2.67590 D36 1.51473 0.00002 0.01751 0.00722 0.02473 1.53946 D37 1.57850 0.00000 0.00013 0.00043 0.00057 1.57907 D38 -1.59497 0.00000 -0.00152 0.00105 -0.00047 -1.59544 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.043819 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-1.108068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001569 -2.256008 1.777826 2 6 0 -0.514831 -2.204186 0.819781 3 1 0 0.101542 -2.702468 0.072487 4 1 0 -1.460779 -2.734896 0.903487 5 6 0 -0.758730 -0.754868 0.445923 6 1 0 -1.454449 -0.307455 1.158475 7 6 0 0.539575 0.060127 0.435581 8 1 0 0.934998 0.086528 1.458263 9 6 0 1.562903 -0.447749 -0.510149 10 1 0 1.223292 -0.982859 -1.387094 11 6 0 2.976503 -0.016707 -0.410866 12 1 0 3.644687 -0.706204 -0.925917 13 1 0 3.295029 0.069554 0.630214 14 1 0 3.120215 0.972966 -0.862182 15 8 0 -1.387323 -0.781630 -0.830386 16 8 0 -2.024970 0.471409 -1.065979 17 1 0 -1.320938 0.967583 -1.502340 18 8 0 0.311141 1.427254 0.032084 19 8 0 -0.531791 2.065769 0.987455 20 1 0 -1.408293 1.899781 0.613644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089589 0.000000 3 H 1.765644 1.089334 0.000000 4 H 1.769820 1.087877 1.769876 0.000000 5 C 2.146029 1.516502 2.161635 2.150057 0.000000 6 H 2.510068 2.143638 3.055579 2.440804 1.091756 7 C 2.730486 2.527151 2.820575 3.468790 1.532945 8 H 2.541827 2.785145 3.223898 3.742720 2.145109 9 C 3.307929 3.028326 2.749327 4.046240 2.529501 10 H 3.623566 3.063169 2.519078 3.939623 2.709307 11 C 4.319152 4.299880 3.963880 5.367079 3.902683 12 H 4.794208 4.753210 4.187572 5.790345 4.612418 13 H 4.191912 4.440817 4.265387 5.527868 4.140845 14 H 5.207866 5.112421 4.847144 6.152343 4.443283 15 O 3.302359 2.346904 2.592589 2.612845 1.422958 16 O 4.430902 3.604916 3.986434 3.804931 2.322277 17 H 4.785400 4.012752 4.239435 4.417681 2.660573 18 O 4.087771 3.806580 4.135235 4.606792 2.465268 19 O 4.425711 4.273280 4.896362 4.890445 2.881103 20 H 4.540221 4.205153 4.873720 4.644027 2.738106 6 7 8 9 10 6 H 0.000000 7 C 2.152632 0.000000 8 H 2.440195 1.096783 0.000000 9 C 3.450854 1.483085 2.134095 0.000000 10 H 3.755846 2.208491 3.053319 1.081994 0.000000 11 C 4.709638 2.580890 2.769845 1.481188 2.227155 12 H 5.523122 3.476012 3.695288 2.138572 2.480399 13 H 4.793614 2.762335 2.501140 2.137356 3.077207 14 H 5.162372 3.029384 3.308385 2.137190 2.774726 15 O 2.045706 2.454417 3.374134 2.986279 2.676888 16 O 2.424937 3.000122 3.909136 3.745214 3.573404 17 H 2.953554 2.835582 3.825006 3.362164 3.207899 18 O 2.719426 1.443617 2.054442 2.318741 2.941892 19 O 2.552007 2.339870 2.508092 3.598379 4.244165 20 H 2.273953 2.685186 3.080954 3.949913 4.386092 11 12 13 14 15 11 C 0.000000 12 H 1.089566 0.000000 13 H 1.092130 1.773585 0.000000 14 H 1.097174 1.760324 1.753271 0.000000 15 O 4.450177 5.033482 4.978181 4.837098 0.000000 16 O 5.067757 5.792357 5.598299 5.173589 1.425554 17 H 4.541822 5.271742 5.163468 4.487057 1.875014 18 O 3.063557 4.072093 3.332372 2.982782 2.916814 19 O 4.312787 5.365426 4.330941 4.237042 3.484848 20 H 4.893769 5.890162 5.046904 4.852261 3.045591 16 17 18 19 20 16 O 0.000000 17 H 0.965536 0.000000 18 O 2.752598 2.286796 0.000000 19 O 2.998027 2.833345 1.425121 0.000000 20 H 2.289470 2.313874 1.875618 0.967234 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.057396 2.235346 1.801145 2 6 0 0.579055 2.175837 0.846402 3 1 0 -0.016972 2.697785 0.098758 4 1 0 1.539504 2.677892 0.941045 5 6 0 0.783130 0.722935 0.462726 6 1 0 1.460211 0.249774 1.176598 7 6 0 -0.538379 -0.053503 0.436676 8 1 0 -0.941881 -0.076234 1.456285 9 6 0 -1.539442 0.491519 -0.512201 10 1 0 -1.177893 1.023230 -1.382417 11 6 0 -2.965749 0.101388 -0.426385 12 1 0 -3.609664 0.814178 -0.940640 13 1 0 -3.294278 0.016425 0.611689 14 1 0 -3.135080 -0.880104 -0.886594 15 8 0 1.421563 0.741155 -0.808840 16 8 0 2.023943 -0.528188 -1.049902 17 1 0 1.308893 -1.000082 -1.495189 18 8 0 -0.347138 -1.423569 0.023908 19 8 0 0.469714 -2.093950 0.980104 20 1 0 1.353414 -1.950856 0.613853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7729417 1.3566149 0.9999980 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 511.5702658702 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 = 511.5582796848 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-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-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000077 -0.000404 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839082572 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007527 0.000004908 -0.000008358 2 6 -0.000001657 0.000034309 -0.000019164 3 1 -0.000003666 0.000010784 0.000002362 4 1 0.000012263 0.000000372 -0.000000328 5 6 -0.000058610 -0.000080648 -0.000002206 6 1 0.000026673 0.000001627 -0.000009169 7 6 0.000039511 0.000114216 0.000003444 8 1 -0.000006197 0.000010520 -0.000032702 9 6 0.000019301 -0.000013799 0.000039022 10 1 -0.000015473 0.000038888 -0.000010920 11 6 -0.000028757 -0.000034501 0.000014195 12 1 -0.000006241 0.000011663 0.000002144 13 1 -0.000001403 -0.000011970 -0.000009973 14 1 -0.000004043 -0.000006475 0.000004993 15 8 0.000034143 -0.000004497 0.000017094 16 8 0.000008842 0.000006472 -0.000023479 17 1 -0.000021799 -0.000029085 0.000032402 18 8 -0.000045138 -0.000040229 0.000026078 19 8 0.000024661 0.000002393 -0.000013229 20 1 0.000035117 -0.000014949 -0.000012206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114216 RMS 0.000027838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075420 RMS 0.000023756 Search for a local minimum. Step number 15 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 DE= -1.57D-06 DEPred=-1.11D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 3.5676D-01 1.6927D-01 Trust test= 1.42D+00 RLast= 5.64D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00039 0.00351 0.00443 0.00500 0.00951 Eigenvalues --- 0.01128 0.01388 0.02222 0.04014 0.04321 Eigenvalues --- 0.05020 0.05447 0.05612 0.05716 0.05817 Eigenvalues --- 0.07129 0.07253 0.08041 0.08727 0.15672 Eigenvalues --- 0.15848 0.15967 0.15996 0.16005 0.16014 Eigenvalues --- 0.16092 0.16585 0.17185 0.18446 0.19645 Eigenvalues --- 0.21140 0.21645 0.24299 0.28372 0.30243 Eigenvalues --- 0.31438 0.33141 0.33264 0.33637 0.33870 Eigenvalues --- 0.33938 0.34064 0.34119 0.34279 0.34352 Eigenvalues --- 0.34458 0.35078 0.36670 0.37815 0.39440 Eigenvalues --- 0.41013 0.48509 0.51393 0.53149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.52772276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89776 -0.51683 -0.92034 0.47553 0.06388 Iteration 1 RMS(Cart)= 0.00936983 RMS(Int)= 0.00008473 Iteration 2 RMS(Cart)= 0.00009101 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00001 0.00002 -0.00003 -0.00001 2.05902 R2 2.05854 -0.00001 0.00003 0.00000 0.00003 2.05857 R3 2.05579 -0.00001 -0.00002 0.00000 -0.00002 2.05577 R4 2.86577 -0.00005 0.00010 -0.00005 0.00005 2.86582 R5 2.06312 -0.00002 0.00004 -0.00007 -0.00003 2.06309 R6 2.89685 0.00004 -0.00032 0.00024 -0.00008 2.89676 R7 2.68900 -0.00003 0.00019 -0.00009 0.00010 2.68910 R8 2.07262 -0.00003 -0.00010 -0.00006 -0.00016 2.07246 R9 2.80263 -0.00004 -0.00006 -0.00001 -0.00007 2.80255 R10 2.72804 -0.00005 0.00049 0.00003 0.00052 2.72856 R11 2.04467 -0.00001 0.00000 -0.00001 -0.00002 2.04466 R12 2.79904 -0.00005 0.00006 -0.00005 0.00001 2.79905 R13 2.05898 -0.00001 -0.00017 -0.00008 -0.00026 2.05872 R14 2.06383 -0.00001 0.00020 0.00006 0.00026 2.06409 R15 2.07336 -0.00001 0.00001 0.00000 0.00001 2.07337 R16 2.69391 -0.00001 -0.00028 0.00005 -0.00023 2.69368 R17 1.82460 -0.00005 0.00005 -0.00006 -0.00001 1.82459 R18 2.69309 -0.00006 -0.00015 -0.00002 -0.00017 2.69292 R19 1.82781 -0.00003 -0.00003 -0.00005 -0.00008 1.82773 A1 1.88943 0.00001 -0.00001 0.00000 -0.00001 1.88942 A2 1.89785 0.00000 0.00013 -0.00005 0.00008 1.89792 A3 1.91606 -0.00001 0.00007 0.00000 0.00007 1.91612 A4 1.89826 0.00000 0.00013 -0.00004 0.00009 1.89835 A5 1.93803 -0.00001 -0.00029 -0.00007 -0.00035 1.93768 A6 1.92341 0.00001 -0.00002 0.00015 0.00013 1.92354 A7 1.91054 0.00002 0.00009 0.00014 0.00023 1.91077 A8 1.95363 -0.00003 0.00002 -0.00010 -0.00008 1.95355 A9 1.84855 -0.00001 -0.00015 -0.00006 -0.00020 1.84834 A10 1.90311 0.00000 0.00030 -0.00008 0.00022 1.90333 A11 1.88768 0.00000 -0.00016 0.00016 0.00000 1.88767 A12 1.95852 0.00002 -0.00011 -0.00005 -0.00016 1.95836 A13 1.88794 0.00001 0.00043 -0.00003 0.00040 1.88833 A14 1.98955 -0.00008 0.00020 -0.00049 -0.00029 1.98927 A15 1.95126 0.00006 -0.00048 0.00035 -0.00013 1.95113 A16 1.93272 0.00002 0.00016 -0.00010 0.00005 1.93277 A17 1.87012 -0.00001 -0.00029 0.00026 -0.00003 1.87009 A18 1.82890 0.00001 -0.00007 0.00005 -0.00002 1.82889 A19 2.05965 -0.00003 -0.00022 -0.00017 -0.00039 2.05926 A20 2.11311 0.00002 0.00001 -0.00008 -0.00006 2.11304 A21 2.09186 0.00001 0.00036 0.00023 0.00059 2.09245 A22 1.94919 0.00000 0.00016 0.00014 0.00030 1.94949 A23 1.94467 0.00000 -0.00011 -0.00007 -0.00019 1.94449 A24 1.93899 0.00000 -0.00017 -0.00001 -0.00018 1.93881 A25 1.89836 0.00000 -0.00017 -0.00007 -0.00025 1.89811 A26 1.87134 0.00000 0.00058 0.00017 0.00075 1.87209 A27 1.85737 0.00001 -0.00029 -0.00016 -0.00045 1.85693 A28 1.90635 0.00000 0.00028 -0.00019 0.00008 1.90644 A29 1.77239 -0.00002 0.00014 -0.00008 0.00006 1.77245 A30 1.90766 0.00001 -0.00024 0.00032 0.00007 1.90773 A31 1.77218 -0.00006 0.00052 -0.00059 -0.00007 1.77211 D1 -1.14662 0.00000 -0.00156 0.00048 -0.00108 -1.14770 D2 0.96559 0.00000 -0.00111 0.00041 -0.00070 0.96489 D3 3.10522 0.00000 -0.00133 0.00026 -0.00108 3.10414 D4 3.04787 0.00001 -0.00141 0.00053 -0.00088 3.04699 D5 -1.12310 0.00000 -0.00096 0.00046 -0.00050 -1.12361 D6 1.01652 0.00000 -0.00119 0.00030 -0.00089 1.01564 D7 0.94331 0.00001 -0.00137 0.00051 -0.00086 0.94246 D8 3.05552 0.00000 -0.00092 0.00044 -0.00048 3.05505 D9 -1.08803 0.00000 -0.00114 0.00029 -0.00086 -1.08889 D10 -1.12333 0.00001 -0.00039 -0.00077 -0.00116 -1.12450 D11 1.03461 -0.00001 0.00027 -0.00126 -0.00099 1.03362 D12 3.10483 -0.00002 -0.00002 -0.00128 -0.00130 3.10352 D13 0.99317 0.00001 -0.00006 -0.00071 -0.00077 0.99239 D14 -3.13208 -0.00001 0.00060 -0.00120 -0.00060 -3.13268 D15 -1.06186 -0.00001 0.00031 -0.00122 -0.00092 -1.06277 D16 3.08412 0.00003 -0.00014 -0.00060 -0.00074 3.08338 D17 -1.04113 0.00001 0.00052 -0.00109 -0.00056 -1.04169 D18 1.02909 0.00001 0.00023 -0.00111 -0.00088 1.02821 D19 2.82331 0.00000 -0.00026 -0.00022 -0.00049 2.82283 D20 0.77657 -0.00001 -0.00021 -0.00044 -0.00065 0.77592 D21 -1.32335 -0.00003 -0.00040 -0.00041 -0.00081 -1.32417 D22 0.48316 0.00005 0.00631 0.00283 0.00915 0.49231 D23 -2.86462 0.00005 0.00721 0.00274 0.00995 -2.85467 D24 2.61669 0.00002 0.00714 0.00236 0.00950 2.62619 D25 -0.73109 0.00002 0.00804 0.00226 0.01031 -0.72079 D26 -1.65557 0.00002 0.00684 0.00265 0.00949 -1.64609 D27 1.27983 0.00002 0.00774 0.00255 0.01029 1.29012 D28 1.10956 0.00004 0.00052 0.00142 0.00194 1.11150 D29 -0.95611 0.00001 0.00045 0.00109 0.00154 -0.95457 D30 -3.01022 -0.00002 0.00044 0.00106 0.00150 -3.00872 D31 2.80256 0.00001 0.01166 0.00564 0.01730 2.81986 D32 0.67564 0.00001 0.01185 0.00568 0.01753 0.69318 D33 -1.39218 0.00001 0.01239 0.00594 0.01833 -1.37385 D34 -0.54898 0.00000 0.01251 0.00549 0.01800 -0.53098 D35 -2.67590 0.00001 0.01270 0.00554 0.01824 -2.65766 D36 1.53946 0.00000 0.01325 0.00579 0.01904 1.55850 D37 1.57907 -0.00002 -0.00172 0.00050 -0.00122 1.57785 D38 -1.59544 0.00001 -0.00115 0.00151 0.00036 -1.59508 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.054210 0.001800 NO RMS Displacement 0.009372 0.001200 NO Predicted change in Energy=-6.426515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007110 -2.252407 1.778380 2 6 0 -0.511344 -2.202529 0.821348 3 1 0 0.104425 -2.700469 0.073306 4 1 0 -1.456220 -2.734733 0.907506 5 6 0 -0.758218 -0.754042 0.446127 6 1 0 -1.453971 -0.306861 1.158769 7 6 0 0.538718 0.063010 0.433040 8 1 0 0.935183 0.092486 1.455141 9 6 0 1.561769 -0.445398 -0.512644 10 1 0 1.221257 -0.975258 -1.392412 11 6 0 2.977217 -0.021758 -0.407880 12 1 0 3.641704 -0.702316 -0.939064 13 1 0 3.298609 0.040867 0.634155 14 1 0 3.123088 0.977213 -0.837506 15 8 0 -1.388095 -0.783631 -0.829544 16 8 0 -2.028859 0.467534 -1.065906 17 1 0 -1.326101 0.965277 -1.502528 18 8 0 0.307562 1.429071 0.026506 19 8 0 -0.533638 2.069100 0.982257 20 1 0 -1.410846 1.900786 0.611257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089584 0.000000 3 H 1.765646 1.089350 0.000000 4 H 1.769856 1.087867 1.769937 0.000000 5 C 2.146095 1.516527 2.161419 2.150166 0.000000 6 H 2.510742 2.143817 3.055517 2.440840 1.091742 7 C 2.730147 2.527069 2.820432 3.468755 1.532902 8 H 2.542504 2.785898 3.224938 3.743244 2.145303 9 C 3.306212 3.027349 2.748188 4.045508 2.529198 10 H 3.627559 3.067382 2.524282 3.943889 2.710624 11 C 4.310112 4.293812 3.957268 5.361514 3.901160 12 H 4.795577 4.753683 4.186867 5.790455 4.613106 13 H 4.171609 4.425337 4.246444 5.512447 4.138246 14 H 5.194480 5.106041 4.844301 6.147655 4.439538 15 O 3.302297 2.346786 2.591721 2.613194 1.423009 16 O 4.430938 3.604693 3.985593 3.804837 2.322287 17 H 4.784903 4.012383 4.238791 4.417609 2.660037 18 O 4.088107 3.806691 4.134799 4.606990 2.465350 19 O 4.427375 4.274716 4.897153 4.892193 2.882360 20 H 4.541121 4.205999 4.874114 4.645197 2.738850 6 7 8 9 10 6 H 0.000000 7 C 2.152742 0.000000 8 H 2.440362 1.096697 0.000000 9 C 3.450725 1.483047 2.134035 0.000000 10 H 3.756610 2.208196 3.054582 1.081985 0.000000 11 C 4.708620 2.580816 2.766551 1.481195 2.227523 12 H 5.524780 3.478062 3.699890 2.138685 2.477617 13 H 4.794074 2.767297 2.502492 2.137338 3.074878 14 H 5.155912 3.021427 3.290273 2.137071 2.781550 15 O 2.045736 2.454287 3.374164 2.986055 2.676239 16 O 2.424740 3.000488 3.909204 3.745951 3.570925 17 H 2.952488 2.835146 3.823999 3.362985 3.204189 18 O 2.720014 1.443893 2.054596 2.318912 2.937510 19 O 2.554087 2.340082 2.507600 3.598355 4.241087 20 H 2.274936 2.685140 3.079924 3.950211 4.383409 11 12 13 14 15 11 C 0.000000 12 H 1.089430 0.000000 13 H 1.092269 1.773430 0.000000 14 H 1.097178 1.760708 1.753093 0.000000 15 O 4.451314 5.031648 4.978694 4.842665 0.000000 16 O 5.072790 5.791366 5.608401 5.182132 1.425433 17 H 4.548740 5.270431 5.177633 4.498630 1.874948 18 O 3.069309 4.073284 3.353015 2.979577 2.916183 19 O 4.316280 5.367095 4.349830 4.227931 3.485799 20 H 4.897950 5.891341 5.063475 4.848552 3.046723 16 17 18 19 20 16 O 0.000000 17 H 0.965533 0.000000 18 O 2.752595 2.285149 0.000000 19 O 2.999278 2.832062 1.425031 0.000000 20 H 2.291076 2.313103 1.875466 0.967193 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.040481 2.234060 1.800344 2 6 0 0.565305 2.177541 0.847161 3 1 0 -0.031541 2.695991 0.097717 4 1 0 1.522606 2.685024 0.944583 5 6 0 0.778515 0.725837 0.463821 6 1 0 1.456889 0.256342 1.178861 7 6 0 -0.538525 -0.057964 0.434664 8 1 0 -0.943942 -0.084306 1.453333 9 6 0 -1.540631 0.482615 -0.515592 10 1 0 -1.179651 1.009621 -1.388890 11 6 0 -2.967151 0.094295 -0.425105 12 1 0 -3.609850 0.795064 -0.956818 13 1 0 -3.298523 0.032777 0.613866 14 1 0 -3.134732 -0.897722 -0.862847 15 8 0 1.419335 0.748094 -0.806537 16 8 0 2.030152 -0.517283 -1.046501 17 1 0 1.318617 -0.994079 -1.492190 18 8 0 -0.338687 -1.426660 0.020464 19 8 0 0.478220 -2.094272 0.978414 20 1 0 1.362405 -1.945740 0.615622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7732302 1.3564821 0.9992769 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 511.5399659538 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 = 511.5279787445 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000195 0.000508 -0.002203 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839084172 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008452 0.000001626 -0.000000024 2 6 0.000018002 0.000057051 -0.000017833 3 1 -0.000006778 0.000007060 0.000010905 4 1 0.000007651 0.000003234 -0.000001067 5 6 -0.000104420 -0.000111825 -0.000037906 6 1 0.000014023 0.000009915 0.000001258 7 6 0.000076926 0.000234587 -0.000022975 8 1 -0.000019648 0.000000644 -0.000021098 9 6 0.000036927 -0.000033284 0.000008659 10 1 -0.000009305 0.000031973 -0.000008099 11 6 -0.000046462 -0.000018672 0.000014046 12 1 -0.000004520 0.000008361 0.000001241 13 1 -0.000004751 -0.000004507 -0.000010099 14 1 -0.000000079 -0.000006985 -0.000002433 15 8 0.000066242 -0.000038095 0.000052762 16 8 -0.000024429 0.000064220 -0.000016152 17 1 -0.000007851 -0.000027201 0.000014198 18 8 0.000049065 -0.000163050 0.000022233 19 8 -0.000023910 -0.000019515 0.000011288 20 1 -0.000008232 0.000004464 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234587 RMS 0.000048936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181696 RMS 0.000027221 Search for a local minimum. Step number 16 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.60D-06 DEPred=-6.43D-07 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.5676D-01 1.5192D-01 Trust test= 2.49D+00 RLast= 5.06D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00035 0.00207 0.00415 0.00538 0.00967 Eigenvalues --- 0.01120 0.01403 0.02232 0.04030 0.04336 Eigenvalues --- 0.04996 0.05470 0.05614 0.05722 0.05817 Eigenvalues --- 0.07129 0.07256 0.08059 0.08839 0.15652 Eigenvalues --- 0.15856 0.15968 0.15996 0.16006 0.16013 Eigenvalues --- 0.16091 0.16644 0.17235 0.18424 0.19685 Eigenvalues --- 0.21029 0.21626 0.24341 0.28757 0.30219 Eigenvalues --- 0.31344 0.33192 0.33283 0.33638 0.33892 Eigenvalues --- 0.33989 0.34099 0.34140 0.34294 0.34354 Eigenvalues --- 0.34482 0.35080 0.36505 0.37658 0.39817 Eigenvalues --- 0.43841 0.48511 0.51744 0.53087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.33952695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11007 0.63471 -1.75058 0.72402 0.28178 Iteration 1 RMS(Cart)= 0.00559560 RMS(Int)= 0.00002568 Iteration 2 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00000 -0.00001 0.00000 -0.00001 2.05900 R2 2.05857 -0.00001 -0.00002 0.00001 -0.00001 2.05857 R3 2.05577 -0.00001 -0.00004 0.00001 -0.00003 2.05574 R4 2.86582 -0.00007 -0.00003 -0.00012 -0.00015 2.86567 R5 2.06309 0.00000 -0.00002 0.00000 -0.00002 2.06308 R6 2.89676 0.00006 -0.00013 0.00028 0.00015 2.89691 R7 2.68910 -0.00006 0.00003 -0.00008 -0.00005 2.68904 R8 2.07246 -0.00003 -0.00016 0.00000 -0.00016 2.07230 R9 2.80255 -0.00001 -0.00008 0.00001 -0.00007 2.80249 R10 2.72856 -0.00018 0.00023 -0.00038 -0.00015 2.72841 R11 2.04466 -0.00001 -0.00001 0.00001 0.00000 2.04465 R12 2.79905 -0.00006 -0.00007 -0.00006 -0.00013 2.79893 R13 2.05872 -0.00001 -0.00010 -0.00002 -0.00012 2.05861 R14 2.06409 -0.00001 0.00005 0.00003 0.00008 2.06417 R15 2.07337 -0.00001 -0.00002 0.00002 0.00000 2.07337 R16 2.69368 0.00005 -0.00017 0.00021 0.00004 2.69372 R17 1.82459 -0.00003 -0.00001 -0.00002 -0.00004 1.82456 R18 2.69292 0.00002 -0.00010 0.00015 0.00004 2.69296 R19 1.82773 0.00001 -0.00006 0.00002 -0.00004 1.82769 A1 1.88942 0.00000 0.00000 0.00002 0.00002 1.88943 A2 1.89792 0.00000 0.00007 -0.00006 0.00002 1.89794 A3 1.91612 0.00000 0.00005 -0.00001 0.00004 1.91617 A4 1.89835 0.00000 0.00008 -0.00002 0.00006 1.89841 A5 1.93768 0.00000 -0.00025 0.00006 -0.00019 1.93749 A6 1.92354 0.00000 0.00004 0.00001 0.00006 1.92360 A7 1.91077 0.00001 0.00014 0.00006 0.00020 1.91097 A8 1.95355 -0.00003 -0.00003 -0.00017 -0.00020 1.95335 A9 1.84834 0.00001 -0.00008 0.00007 -0.00001 1.84833 A10 1.90333 0.00000 0.00017 -0.00010 0.00007 1.90340 A11 1.88767 0.00000 -0.00006 0.00012 0.00006 1.88773 A12 1.95836 0.00000 -0.00013 0.00003 -0.00010 1.95826 A13 1.88833 -0.00001 0.00023 -0.00009 0.00014 1.88847 A14 1.98927 -0.00003 -0.00005 -0.00027 -0.00032 1.98894 A15 1.95113 0.00000 -0.00025 0.00006 -0.00019 1.95095 A16 1.93277 0.00002 0.00016 0.00006 0.00021 1.93299 A17 1.87009 0.00000 -0.00017 0.00027 0.00010 1.87019 A18 1.82889 0.00003 0.00007 0.00001 0.00008 1.82897 A19 2.05926 -0.00001 -0.00027 -0.00013 -0.00040 2.05886 A20 2.11304 0.00001 0.00016 -0.00007 0.00009 2.11314 A21 2.09245 0.00001 0.00011 0.00012 0.00023 2.09268 A22 1.94949 0.00000 0.00005 0.00008 0.00014 1.94963 A23 1.94449 0.00000 -0.00003 -0.00002 -0.00005 1.94444 A24 1.93881 0.00000 -0.00009 -0.00001 -0.00010 1.93871 A25 1.89811 0.00000 -0.00010 -0.00003 -0.00013 1.89799 A26 1.87209 0.00000 0.00021 0.00003 0.00024 1.87233 A27 1.85693 0.00000 -0.00004 -0.00006 -0.00011 1.85682 A28 1.90644 -0.00001 0.00012 -0.00004 0.00007 1.90651 A29 1.77245 -0.00003 0.00003 -0.00013 -0.00010 1.77235 A30 1.90773 -0.00006 -0.00008 -0.00016 -0.00024 1.90749 A31 1.77211 0.00001 0.00012 0.00005 0.00018 1.77229 D1 -1.14770 0.00001 -0.00086 0.00088 0.00002 -1.14767 D2 0.96489 0.00000 -0.00057 0.00068 0.00011 0.96500 D3 3.10414 0.00000 -0.00081 0.00067 -0.00014 3.10400 D4 3.04699 0.00001 -0.00074 0.00083 0.00010 3.04708 D5 -1.12361 0.00000 -0.00045 0.00063 0.00018 -1.12342 D6 1.01564 0.00000 -0.00069 0.00062 -0.00007 1.01557 D7 0.94246 0.00001 -0.00071 0.00081 0.00011 0.94257 D8 3.05505 0.00000 -0.00042 0.00061 0.00019 3.05524 D9 -1.08889 0.00000 -0.00066 0.00060 -0.00005 -1.08894 D10 -1.12450 0.00000 -0.00018 0.00038 0.00020 -1.12429 D11 1.03362 0.00000 0.00017 0.00019 0.00036 1.03398 D12 3.10352 0.00001 0.00004 0.00007 0.00011 3.10363 D13 0.99239 0.00000 0.00009 0.00027 0.00037 0.99276 D14 -3.13268 0.00000 0.00043 0.00009 0.00052 -3.13216 D15 -1.06277 0.00000 0.00031 -0.00004 0.00027 -1.06250 D16 3.08338 0.00000 0.00004 0.00038 0.00043 3.08380 D17 -1.04169 0.00000 0.00039 0.00019 0.00058 -1.04111 D18 1.02821 0.00001 0.00026 0.00007 0.00033 1.02854 D19 2.82283 0.00001 -0.00034 0.00026 -0.00008 2.82275 D20 0.77592 -0.00001 -0.00042 0.00009 -0.00033 0.77559 D21 -1.32417 -0.00001 -0.00051 0.00012 -0.00039 -1.32456 D22 0.49231 0.00002 0.00612 0.00143 0.00755 0.49986 D23 -2.85467 0.00001 0.00618 0.00099 0.00717 -2.84749 D24 2.62619 0.00000 0.00651 0.00115 0.00766 2.63385 D25 -0.72079 0.00000 0.00657 0.00071 0.00728 -0.71350 D26 -1.64609 0.00003 0.00642 0.00150 0.00792 -1.63817 D27 1.29012 0.00002 0.00648 0.00107 0.00754 1.29766 D28 1.11150 -0.00001 -0.00013 -0.00023 -0.00036 1.11114 D29 -0.95457 0.00000 -0.00015 -0.00032 -0.00048 -0.95505 D30 -3.00872 -0.00004 -0.00029 -0.00052 -0.00081 -3.00953 D31 2.81986 0.00001 0.00497 0.00255 0.00752 2.82737 D32 0.69318 0.00001 0.00508 0.00254 0.00761 0.70079 D33 -1.37385 0.00000 0.00521 0.00264 0.00784 -1.36601 D34 -0.53098 0.00000 0.00498 0.00208 0.00706 -0.52392 D35 -2.65766 0.00000 0.00509 0.00207 0.00716 -2.65050 D36 1.55850 -0.00001 0.00522 0.00217 0.00739 1.56589 D37 1.57785 0.00000 -0.00094 0.00098 0.00004 1.57789 D38 -1.59508 0.00000 0.00017 -0.00104 -0.00088 -1.59595 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.031826 0.001800 NO RMS Displacement 0.005596 0.001200 NO Predicted change in Energy=-4.317035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.010218 -2.249681 1.779317 2 6 0 -0.508879 -2.201176 0.822570 3 1 0 0.107118 -2.698758 0.074483 4 1 0 -1.452993 -2.734547 0.909670 5 6 0 -0.757768 -0.753375 0.446347 6 1 0 -1.453604 -0.306291 1.158954 7 6 0 0.538391 0.065029 0.431732 8 1 0 0.935707 0.095633 1.453378 9 6 0 1.560820 -0.443152 -0.514690 10 1 0 1.219128 -0.967538 -1.397273 11 6 0 2.977683 -0.025443 -0.406228 12 1 0 3.639575 -0.701921 -0.945674 13 1 0 3.300088 0.024025 0.636247 14 1 0 3.126358 0.978055 -0.824185 15 8 0 -1.388205 -0.784792 -0.828972 16 8 0 -2.030817 0.465311 -1.066078 17 1 0 -1.328916 0.963566 -1.503449 18 8 0 0.305295 1.430437 0.024390 19 8 0 -0.536343 2.069752 0.980267 20 1 0 -1.413506 1.900805 0.609502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089578 0.000000 3 H 1.765650 1.089346 0.000000 4 H 1.769850 1.087852 1.769961 0.000000 5 C 2.146053 1.516448 2.161209 2.150127 0.000000 6 H 2.510855 2.143886 3.055459 2.441018 1.091733 7 C 2.729989 2.526898 2.819954 3.468669 1.532980 8 H 2.542295 2.785691 3.224365 3.743184 2.145410 9 C 3.306113 3.026973 2.747387 4.045042 2.528969 10 H 3.632641 3.071738 2.529774 3.947725 2.711626 11 C 4.304612 4.289506 3.951940 5.357398 3.900046 12 H 4.795140 4.752275 4.184056 5.788619 4.612699 13 H 4.159278 4.415253 4.233696 5.502387 4.136014 14 H 5.187180 5.102377 4.841732 6.144926 4.438303 15 O 3.302220 2.346689 2.591426 2.613162 1.422981 16 O 4.430946 3.604641 3.985345 3.804806 2.322343 17 H 4.784850 4.012283 4.238476 4.417531 2.660038 18 O 4.087800 3.806387 4.134251 4.606776 2.465195 19 O 4.426592 4.273926 4.896241 4.891475 2.881692 20 H 4.541145 4.205947 4.873861 4.645228 2.738847 6 7 8 9 10 6 H 0.000000 7 C 2.152854 0.000000 8 H 2.440704 1.096612 0.000000 9 C 3.450590 1.483011 2.134091 0.000000 10 H 3.756999 2.207908 3.055630 1.081984 0.000000 11 C 4.707969 2.580795 2.764499 1.481129 2.227606 12 H 5.525075 3.478907 3.701681 2.138674 2.476501 13 H 4.793738 2.769562 2.502624 2.137279 3.073889 14 H 5.153488 3.018031 3.280993 2.136943 2.784114 15 O 2.045749 2.454250 3.374142 2.985338 2.674798 16 O 2.424729 3.000748 3.909550 3.745556 3.567196 17 H 2.952367 2.835336 3.824219 3.362600 3.198901 18 O 2.719777 1.443814 2.054538 2.318898 2.933684 19 O 2.553210 2.339842 2.507571 3.598288 4.237866 20 H 2.274814 2.685438 3.080515 3.950260 4.380103 11 12 13 14 15 11 C 0.000000 12 H 1.089369 0.000000 13 H 1.092312 1.773336 0.000000 14 H 1.097179 1.760815 1.753059 0.000000 15 O 4.451550 5.029816 4.978066 4.846538 0.000000 16 O 5.075560 5.790533 5.613483 5.188244 1.425456 17 H 4.552892 5.269807 5.185433 4.506781 1.874884 18 O 3.073545 4.074972 3.364692 2.980458 2.916060 19 O 4.319790 5.369330 4.361370 4.226491 3.485317 20 H 4.901498 5.892909 5.073558 4.849463 3.046682 16 17 18 19 20 16 O 0.000000 17 H 0.965514 0.000000 18 O 2.752818 2.285367 0.000000 19 O 2.999202 2.832078 1.425054 0.000000 20 H 2.291131 2.313035 1.875601 0.967174 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.028899 2.232276 1.800746 2 6 0 0.554908 2.178443 0.848068 3 1 0 -0.043588 2.694310 0.098162 4 1 0 1.509781 2.690242 0.946567 5 6 0 0.774995 0.727937 0.464389 6 1 0 1.454724 0.261018 1.179817 7 6 0 -0.538726 -0.061501 0.433549 8 1 0 -0.945285 -0.089865 1.451618 9 6 0 -1.541623 0.475219 -0.518003 10 1 0 -1.180964 0.997573 -1.394223 11 6 0 -2.968222 0.088250 -0.424137 12 1 0 -3.610429 0.782641 -0.964616 13 1 0 -3.300485 0.039236 0.615259 14 1 0 -3.135436 -0.909015 -0.849935 15 8 0 1.416783 0.753587 -0.805384 16 8 0 2.033661 -0.508871 -1.045360 17 1 0 1.324683 -0.988672 -1.491857 18 8 0 -0.332346 -1.429088 0.019167 19 8 0 0.486837 -2.092971 0.977799 20 1 0 1.370631 -1.941083 0.615495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7736615 1.3562640 0.9991255 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 511.5413627962 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 = 511.5293752389 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000125 0.000198 -0.001796 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839084784 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007035 0.000002133 0.000004440 2 6 0.000014249 0.000031023 -0.000016795 3 1 -0.000000247 -0.000002397 0.000007270 4 1 0.000000894 -0.000004955 0.000000479 5 6 -0.000073554 -0.000078469 -0.000026792 6 1 0.000012783 0.000000570 0.000003200 7 6 0.000020354 0.000205515 -0.000026916 8 1 -0.000008722 -0.000015561 -0.000000369 9 6 0.000032273 -0.000036649 -0.000008285 10 1 -0.000006870 0.000011482 -0.000003558 11 6 -0.000024122 -0.000010603 0.000008732 12 1 0.000001348 0.000003997 -0.000001107 13 1 -0.000001920 0.000001732 -0.000003594 14 1 0.000003564 0.000003100 -0.000004734 15 8 0.000040593 -0.000036176 0.000038248 16 8 -0.000021582 0.000043839 -0.000008846 17 1 -0.000000653 -0.000008509 0.000003883 18 8 0.000027627 -0.000132355 0.000019588 19 8 -0.000005555 0.000030876 0.000027407 20 1 -0.000003425 -0.000008594 -0.000012249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205515 RMS 0.000038485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117644 RMS 0.000017848 Search for a local minimum. Step number 17 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.12D-07 DEPred=-4.32D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.60D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00032 0.00168 0.00409 0.00570 0.00962 Eigenvalues --- 0.01140 0.01396 0.02257 0.04154 0.04346 Eigenvalues --- 0.04975 0.05467 0.05615 0.05724 0.05819 Eigenvalues --- 0.07128 0.07254 0.08086 0.08777 0.15617 Eigenvalues --- 0.15863 0.15980 0.15996 0.16006 0.16015 Eigenvalues --- 0.16090 0.16765 0.17236 0.18438 0.19511 Eigenvalues --- 0.20928 0.21681 0.24315 0.28839 0.30236 Eigenvalues --- 0.31129 0.33277 0.33337 0.33658 0.33896 Eigenvalues --- 0.33996 0.34133 0.34148 0.34311 0.34354 Eigenvalues --- 0.34647 0.35078 0.36328 0.37596 0.40109 Eigenvalues --- 0.41332 0.48608 0.52025 0.53106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.82103281D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27009 -0.19952 -0.32541 0.37544 -0.12060 Iteration 1 RMS(Cart)= 0.00120375 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 -0.00001 0.00001 0.00000 2.05900 R2 2.05857 0.00000 -0.00001 0.00000 0.00000 2.05856 R3 2.05574 0.00000 -0.00001 0.00002 0.00001 2.05575 R4 2.86567 -0.00003 -0.00008 -0.00001 -0.00009 2.86558 R5 2.06308 -0.00001 -0.00002 0.00001 -0.00001 2.06307 R6 2.89691 0.00006 0.00010 0.00017 0.00027 2.89718 R7 2.68904 -0.00004 -0.00005 -0.00007 -0.00012 2.68893 R8 2.07230 0.00000 -0.00006 0.00002 -0.00004 2.07226 R9 2.80249 0.00002 -0.00004 0.00012 0.00008 2.80257 R10 2.72841 -0.00012 -0.00013 -0.00023 -0.00036 2.72805 R11 2.04465 0.00000 0.00001 0.00000 0.00001 2.04467 R12 2.79893 -0.00002 -0.00007 0.00000 -0.00006 2.79886 R13 2.05861 0.00000 0.00002 -0.00001 0.00000 2.05861 R14 2.06417 0.00000 -0.00004 0.00003 -0.00001 2.06416 R15 2.07337 0.00000 0.00000 0.00003 0.00003 2.07339 R16 2.69372 0.00004 0.00004 0.00006 0.00009 2.69382 R17 1.82456 -0.00001 -0.00003 0.00002 -0.00001 1.82455 R18 2.69296 0.00003 0.00002 0.00006 0.00007 2.69303 R19 1.82769 0.00001 -0.00002 0.00003 0.00000 1.82770 A1 1.88943 0.00000 0.00001 0.00000 0.00001 1.88945 A2 1.89794 0.00000 -0.00001 -0.00005 -0.00005 1.89789 A3 1.91617 -0.00001 0.00000 -0.00004 -0.00004 1.91613 A4 1.89841 -0.00001 0.00001 -0.00002 0.00000 1.89841 A5 1.93749 0.00001 -0.00005 0.00008 0.00003 1.93752 A6 1.92360 0.00000 0.00003 0.00001 0.00004 1.92364 A7 1.91097 0.00000 0.00008 -0.00004 0.00004 1.91101 A8 1.95335 -0.00001 -0.00010 -0.00001 -0.00011 1.95324 A9 1.84833 0.00001 0.00000 0.00006 0.00006 1.84840 A10 1.90340 0.00000 0.00000 -0.00002 -0.00002 1.90338 A11 1.88773 0.00000 0.00005 0.00002 0.00007 1.88780 A12 1.95826 0.00000 -0.00002 -0.00001 -0.00003 1.95822 A13 1.88847 -0.00001 0.00002 -0.00012 -0.00010 1.88837 A14 1.98894 -0.00003 -0.00019 -0.00008 -0.00026 1.98868 A15 1.95095 0.00002 0.00003 0.00009 0.00012 1.95106 A16 1.93299 0.00001 0.00004 -0.00002 0.00002 1.93301 A17 1.87019 0.00000 0.00009 0.00010 0.00019 1.87039 A18 1.82897 0.00000 0.00003 0.00004 0.00007 1.82904 A19 2.05886 -0.00001 -0.00016 -0.00003 -0.00018 2.05868 A20 2.11314 0.00000 0.00014 -0.00007 0.00007 2.11321 A21 2.09268 0.00001 -0.00005 0.00005 0.00000 2.09268 A22 1.94963 0.00000 -0.00001 0.00005 0.00004 1.94967 A23 1.94444 0.00000 0.00004 -0.00002 0.00003 1.94447 A24 1.93871 0.00000 -0.00001 0.00000 0.00000 1.93871 A25 1.89799 0.00000 -0.00001 0.00000 -0.00001 1.89798 A26 1.87233 0.00000 -0.00011 0.00003 -0.00008 1.87225 A27 1.85682 0.00000 0.00010 -0.00006 0.00003 1.85685 A28 1.90651 0.00000 0.00001 -0.00003 -0.00002 1.90649 A29 1.77235 -0.00001 -0.00005 -0.00003 -0.00008 1.77227 A30 1.90749 0.00003 -0.00006 0.00014 0.00008 1.90758 A31 1.77229 -0.00002 0.00002 -0.00012 -0.00010 1.77218 D1 -1.14767 0.00001 0.00022 0.00057 0.00080 -1.14687 D2 0.96500 0.00000 0.00022 0.00051 0.00073 0.96573 D3 3.10400 0.00000 0.00012 0.00054 0.00066 3.10467 D4 3.04708 0.00001 0.00024 0.00054 0.00078 3.04787 D5 -1.12342 0.00000 0.00023 0.00048 0.00071 -1.12271 D6 1.01557 0.00000 0.00014 0.00051 0.00065 1.01622 D7 0.94257 0.00000 0.00024 0.00050 0.00073 0.94330 D8 3.05524 0.00000 0.00023 0.00044 0.00067 3.05591 D9 -1.08894 0.00000 0.00014 0.00046 0.00060 -1.08834 D10 -1.12429 0.00001 0.00000 0.00008 0.00008 -1.12421 D11 1.03398 0.00000 -0.00006 -0.00009 -0.00016 1.03382 D12 3.10363 0.00000 -0.00014 -0.00003 -0.00016 3.10347 D13 0.99276 0.00001 0.00004 0.00001 0.00005 0.99281 D14 -3.13216 -0.00001 -0.00003 -0.00016 -0.00019 -3.13234 D15 -1.06250 0.00000 -0.00010 -0.00010 -0.00020 -1.06270 D16 3.08380 0.00001 0.00009 0.00001 0.00010 3.08390 D17 -1.04111 0.00000 0.00002 -0.00016 -0.00014 -1.04125 D18 1.02854 0.00000 -0.00005 -0.00010 -0.00015 1.02840 D19 2.82275 0.00001 0.00001 0.00015 0.00016 2.82291 D20 0.77559 0.00000 -0.00011 0.00015 0.00004 0.77563 D21 -1.32456 0.00000 -0.00013 0.00018 0.00004 -1.32452 D22 0.49986 0.00002 0.00239 0.00024 0.00263 0.50249 D23 -2.84749 0.00001 0.00197 0.00004 0.00201 -2.84549 D24 2.63385 -0.00001 0.00231 0.00001 0.00232 2.63617 D25 -0.71350 -0.00001 0.00189 -0.00019 0.00169 -0.71181 D26 -1.63817 0.00000 0.00245 0.00015 0.00259 -1.63558 D27 1.29766 0.00000 0.00203 -0.00006 0.00197 1.29963 D28 1.11114 0.00001 0.00025 -0.00008 0.00017 1.11131 D29 -0.95505 0.00000 0.00015 -0.00005 0.00011 -0.95494 D30 -3.00953 -0.00001 0.00005 -0.00009 -0.00004 -3.00956 D31 2.82737 0.00000 -0.00125 0.00139 0.00014 2.82751 D32 0.70079 0.00000 -0.00127 0.00137 0.00011 0.70090 D33 -1.36601 0.00000 -0.00141 0.00146 0.00005 -1.36595 D34 -0.52392 0.00000 -0.00169 0.00117 -0.00052 -0.52444 D35 -2.65050 0.00000 -0.00170 0.00115 -0.00055 -2.65105 D36 1.56589 0.00000 -0.00185 0.00124 -0.00061 1.56528 D37 1.57789 0.00000 -0.00021 0.00019 -0.00002 1.57787 D38 -1.59595 0.00000 -0.00017 0.00036 0.00019 -1.59576 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005052 0.001800 NO RMS Displacement 0.001204 0.001200 NO Predicted change in Energy=-8.121172D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.010655 -2.249039 1.779613 2 6 0 -0.508045 -2.200886 0.822634 3 1 0 0.108615 -2.698046 0.074815 4 1 0 -1.451814 -2.734937 0.909358 5 6 0 -0.757751 -0.753284 0.446377 6 1 0 -1.453578 -0.306441 1.159136 7 6 0 0.538198 0.065712 0.431427 8 1 0 0.935676 0.096403 1.452987 9 6 0 1.560490 -0.442542 -0.515171 10 1 0 1.218378 -0.965057 -1.398710 11 6 0 2.977745 -0.026536 -0.405775 12 1 0 3.639090 -0.703066 -0.945831 13 1 0 3.299902 0.021352 0.636841 14 1 0 3.127666 0.977283 -0.822554 15 8 0 -1.388383 -0.785017 -0.828769 16 8 0 -2.031492 0.464895 -1.065836 17 1 0 -1.329799 0.963308 -1.503346 18 8 0 0.304700 1.430799 0.023917 19 8 0 -0.536857 2.070231 0.979845 20 1 0 -1.414046 1.900808 0.609350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089577 0.000000 3 H 1.765655 1.089344 0.000000 4 H 1.769818 1.087857 1.769961 0.000000 5 C 2.145984 1.516402 2.161191 2.150122 0.000000 6 H 2.510509 2.143873 3.055483 2.441308 1.091728 7 C 2.730198 2.526882 2.819587 3.468747 1.533122 8 H 2.542331 2.785536 3.223714 3.743277 2.145443 9 C 3.306275 3.026604 2.746511 4.044543 2.528908 10 H 3.634411 3.072813 2.531027 3.948364 2.711878 11 C 4.303379 4.288067 3.949664 5.355932 3.899777 12 H 4.794123 4.750753 4.181616 5.786841 4.612264 13 H 4.156892 4.412859 4.230285 5.500019 4.135322 14 H 5.186153 5.101549 4.840247 6.144244 4.438639 15 O 3.302169 2.346659 2.591745 2.612909 1.422920 16 O 4.430844 3.604663 3.985641 3.804778 2.322318 17 H 4.784748 4.012180 4.238531 4.417358 2.659953 18 O 4.087804 3.806263 4.133812 4.606811 2.465258 19 O 4.426679 4.274106 4.896139 4.892009 2.881947 20 H 4.540982 4.205975 4.873775 4.645596 2.738884 6 7 8 9 10 6 H 0.000000 7 C 2.152959 0.000000 8 H 2.440730 1.096592 0.000000 9 C 3.450570 1.483054 2.134127 0.000000 10 H 3.757087 2.207834 3.055944 1.081991 0.000000 11 C 4.707858 2.580854 2.764084 1.481095 2.227581 12 H 5.524805 3.478992 3.701611 2.138672 2.476607 13 H 4.793310 2.769688 2.502258 2.137262 3.073958 14 H 5.153916 3.018075 3.280070 2.136921 2.783887 15 O 2.045740 2.454292 3.374101 2.985211 2.674407 16 O 2.424756 3.000741 3.909518 3.745531 3.566121 17 H 2.952355 2.835214 3.824108 3.362539 3.197303 18 O 2.719976 1.443623 2.054503 2.318843 2.932372 19 O 2.553643 2.339786 2.507631 3.598328 4.236903 20 H 2.275033 2.685236 3.080388 3.950152 4.378943 11 12 13 14 15 11 C 0.000000 12 H 1.089371 0.000000 13 H 1.092304 1.773325 0.000000 14 H 1.097193 1.760774 1.753085 0.000000 15 O 4.451662 5.029503 4.977777 4.847726 0.000000 16 O 5.076381 5.790857 5.614232 5.190245 1.425507 17 H 4.554052 5.270434 5.186696 4.509176 1.874868 18 O 3.074676 4.075775 3.366520 2.981833 2.916067 19 O 4.320741 5.370096 4.363058 4.227518 3.485487 20 H 4.902343 5.893465 5.074881 4.850814 3.046720 16 17 18 19 20 16 O 0.000000 17 H 0.965508 0.000000 18 O 2.752876 2.285316 0.000000 19 O 2.999307 2.832008 1.425092 0.000000 20 H 2.291142 2.312896 1.875561 0.967177 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.025972 2.231697 1.801135 2 6 0 0.551737 2.178748 0.848274 3 1 0 -0.047855 2.693645 0.098580 4 1 0 1.505783 2.692150 0.946501 5 6 0 0.774073 0.728642 0.464565 6 1 0 1.454175 0.262601 1.180203 7 6 0 -0.538688 -0.062648 0.433247 8 1 0 -0.945480 -0.091504 1.451188 9 6 0 -1.541866 0.473199 -0.518567 10 1 0 -1.181236 0.994041 -1.395706 11 6 0 -2.968469 0.086565 -0.423903 12 1 0 -3.610735 0.780395 -0.965036 13 1 0 -3.300504 0.038788 0.615616 14 1 0 -3.135948 -0.911154 -0.848569 15 8 0 1.416158 0.755241 -0.804970 16 8 0 2.034769 -0.506440 -1.044865 17 1 0 1.326500 -0.987074 -1.491577 18 8 0 -0.330548 -1.429716 0.018697 19 8 0 0.489096 -2.092946 0.977445 20 1 0 1.372812 -1.939732 0.615503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7736968 1.3562569 0.9990247 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 511.5385592650 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 = 511.5265714834 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000071 -0.000514 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839084938 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002405 0.000001431 0.000003911 2 6 0.000007616 0.000007255 -0.000005986 3 1 0.000000999 -0.000001513 0.000004282 4 1 -0.000000605 -0.000000788 0.000000629 5 6 -0.000020425 -0.000023404 -0.000012412 6 1 0.000003010 0.000000495 0.000004510 7 6 -0.000004952 0.000090726 -0.000007342 8 1 -0.000000597 -0.000009927 0.000003342 9 6 0.000013340 -0.000014161 -0.000007498 10 1 -0.000002673 0.000001733 -0.000000554 11 6 -0.000005707 -0.000001481 0.000001670 12 1 -0.000000280 0.000000941 -0.000000365 13 1 -0.000000681 0.000002003 -0.000001055 14 1 0.000000600 0.000002127 -0.000001074 15 8 0.000011943 -0.000017777 0.000013022 16 8 -0.000008076 0.000018296 -0.000002902 17 1 -0.000000602 -0.000000448 -0.000001630 18 8 0.000024612 -0.000062722 -0.000001248 19 8 -0.000008734 0.000007126 0.000012521 20 1 -0.000006383 0.000000088 -0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090726 RMS 0.000016414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057399 RMS 0.000007688 Search for a local minimum. Step number 18 out of a maximum of 98 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.54D-07 DEPred=-8.12D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.00D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 1 1 1 0 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00035 0.00205 0.00378 0.00581 0.00936 Eigenvalues --- 0.01157 0.01399 0.02265 0.04051 0.04351 Eigenvalues --- 0.04875 0.05460 0.05611 0.05694 0.05822 Eigenvalues --- 0.07124 0.07256 0.08089 0.08602 0.15535 Eigenvalues --- 0.15846 0.15965 0.15997 0.16004 0.16012 Eigenvalues --- 0.16102 0.16848 0.17081 0.18433 0.19299 Eigenvalues --- 0.20940 0.21651 0.24352 0.27307 0.28998 Eigenvalues --- 0.30442 0.33258 0.33278 0.33667 0.33811 Eigenvalues --- 0.33899 0.33978 0.34136 0.34313 0.34345 Eigenvalues --- 0.34475 0.35081 0.36011 0.36814 0.37733 Eigenvalues --- 0.40441 0.48535 0.51907 0.53130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.05063729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66071 -0.69101 -0.09596 0.21040 -0.08414 Iteration 1 RMS(Cart)= 0.00028170 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R2 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R3 2.05575 0.00000 0.00001 0.00000 0.00001 2.05576 R4 2.86558 -0.00001 -0.00004 0.00001 -0.00003 2.86555 R5 2.06307 0.00000 0.00000 0.00000 0.00001 2.06307 R6 2.89718 0.00002 0.00016 -0.00003 0.00013 2.89731 R7 2.68893 -0.00001 -0.00007 0.00001 -0.00006 2.68887 R8 2.07226 0.00000 0.00000 0.00001 0.00002 2.07228 R9 2.80257 0.00001 0.00007 0.00000 0.00007 2.80264 R10 2.72805 -0.00006 -0.00025 -0.00005 -0.00030 2.72775 R11 2.04467 0.00000 0.00001 0.00000 0.00001 2.04467 R12 2.79886 0.00000 -0.00002 0.00000 -0.00002 2.79884 R13 2.05861 0.00000 0.00001 -0.00001 0.00001 2.05862 R14 2.06416 0.00000 -0.00001 0.00000 -0.00001 2.06414 R15 2.07339 0.00000 0.00002 0.00000 0.00001 2.07341 R16 2.69382 0.00002 0.00007 0.00001 0.00008 2.69390 R17 1.82455 0.00000 0.00000 -0.00001 0.00000 1.82454 R18 2.69303 0.00002 0.00006 0.00001 0.00007 2.69311 R19 1.82770 0.00001 0.00002 -0.00001 0.00001 1.82771 A1 1.88945 0.00000 0.00001 0.00000 0.00001 1.88946 A2 1.89789 0.00000 -0.00004 0.00000 -0.00004 1.89784 A3 1.91613 0.00000 -0.00003 -0.00001 -0.00005 1.91608 A4 1.89841 0.00000 -0.00001 0.00001 0.00000 1.89841 A5 1.93752 0.00001 0.00006 0.00002 0.00008 1.93760 A6 1.92364 0.00000 0.00001 -0.00002 -0.00001 1.92363 A7 1.91101 0.00000 -0.00001 -0.00002 -0.00003 1.91098 A8 1.95324 0.00000 -0.00004 -0.00001 -0.00005 1.95319 A9 1.84840 0.00000 0.00006 0.00000 0.00006 1.84846 A10 1.90338 0.00000 -0.00003 -0.00001 -0.00004 1.90333 A11 1.88780 0.00000 0.00003 0.00002 0.00005 1.88785 A12 1.95822 0.00000 0.00000 0.00002 0.00002 1.95824 A13 1.88837 0.00000 -0.00010 0.00001 -0.00010 1.88827 A14 1.98868 -0.00001 -0.00009 -0.00003 -0.00013 1.98855 A15 1.95106 0.00001 0.00007 0.00003 0.00009 1.95116 A16 1.93301 0.00000 0.00000 -0.00004 -0.00003 1.93297 A17 1.87039 0.00000 0.00010 0.00008 0.00019 1.87057 A18 1.82904 0.00000 0.00004 -0.00004 0.00000 1.82904 A19 2.05868 0.00000 -0.00005 -0.00001 -0.00005 2.05862 A20 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11319 A21 2.09268 0.00000 -0.00002 0.00002 0.00000 2.09269 A22 1.94967 0.00000 0.00001 -0.00001 0.00000 1.94967 A23 1.94447 0.00000 0.00001 -0.00001 0.00001 1.94448 A24 1.93871 0.00000 0.00001 0.00000 0.00001 1.93871 A25 1.89798 0.00000 0.00001 0.00000 0.00001 1.89799 A26 1.87225 0.00000 -0.00006 0.00003 -0.00004 1.87221 A27 1.85685 0.00000 0.00002 -0.00002 0.00000 1.85685 A28 1.90649 0.00000 -0.00002 0.00000 -0.00002 1.90647 A29 1.77227 0.00000 -0.00004 0.00004 0.00000 1.77227 A30 1.90758 0.00000 0.00005 -0.00006 0.00000 1.90757 A31 1.77218 0.00000 -0.00005 0.00004 -0.00001 1.77218 D1 -1.14687 0.00000 0.00055 0.00017 0.00073 -1.14615 D2 0.96573 0.00000 0.00048 0.00014 0.00062 0.96635 D3 3.10467 0.00000 0.00049 0.00016 0.00066 3.10532 D4 3.04787 0.00000 0.00052 0.00017 0.00069 3.04856 D5 -1.12271 0.00000 0.00045 0.00014 0.00058 -1.12213 D6 1.01622 0.00000 0.00046 0.00016 0.00062 1.01684 D7 0.94330 0.00000 0.00049 0.00015 0.00064 0.94394 D8 3.05591 0.00000 0.00041 0.00012 0.00053 3.05644 D9 -1.08834 0.00000 0.00043 0.00014 0.00057 -1.08777 D10 -1.12421 0.00001 0.00018 0.00009 0.00026 -1.12395 D11 1.03382 0.00000 0.00004 0.00002 0.00006 1.03388 D12 3.10347 0.00000 0.00007 -0.00003 0.00004 3.10351 D13 0.99281 0.00000 0.00011 0.00005 0.00016 0.99297 D14 -3.13234 0.00000 -0.00003 -0.00001 -0.00004 -3.13238 D15 -1.06270 0.00000 0.00001 -0.00006 -0.00006 -1.06275 D16 3.08390 0.00000 0.00013 0.00008 0.00021 3.08411 D17 -1.04125 0.00000 -0.00001 0.00001 0.00000 -1.04125 D18 1.02840 0.00000 0.00002 -0.00004 -0.00001 1.02838 D19 2.82291 0.00000 0.00015 -0.00001 0.00014 2.82304 D20 0.77563 0.00000 0.00012 0.00000 0.00012 0.77575 D21 -1.32452 0.00000 0.00014 -0.00001 0.00013 -1.32439 D22 0.50249 0.00000 0.00038 -0.00005 0.00034 0.50283 D23 -2.84549 0.00000 0.00004 -0.00005 -0.00001 -2.84550 D24 2.63617 0.00000 0.00018 -0.00009 0.00009 2.63626 D25 -0.71181 -0.00001 -0.00016 -0.00009 -0.00025 -0.71207 D26 -1.63558 0.00000 0.00033 -0.00003 0.00029 -1.63528 D27 1.29963 0.00000 -0.00002 -0.00003 -0.00005 1.29958 D28 1.11131 0.00000 -0.00018 0.00009 -0.00008 1.11122 D29 -0.95494 0.00000 -0.00015 0.00002 -0.00013 -0.95507 D30 -3.00956 -0.00001 -0.00023 0.00004 -0.00018 -3.00974 D31 2.82751 0.00000 -0.00052 0.00027 -0.00025 2.82726 D32 0.70090 0.00000 -0.00056 0.00027 -0.00028 0.70062 D33 -1.36595 0.00000 -0.00059 0.00030 -0.00029 -1.36624 D34 -0.52444 0.00000 -0.00088 0.00027 -0.00061 -0.52505 D35 -2.65105 0.00000 -0.00091 0.00027 -0.00064 -2.65169 D36 1.56528 0.00000 -0.00095 0.00030 -0.00065 1.56463 D37 1.57787 0.00000 0.00019 0.00002 0.00021 1.57808 D38 -1.59576 0.00000 0.00007 -0.00011 -0.00005 -1.59581 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.839498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5331 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4831 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4436 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.082 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4255 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9655 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4251 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2574 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7408 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7861 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7708 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0119 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2165 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4929 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9124 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.9053 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0554 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.163 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.198 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1954 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.943 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.7878 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7531 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.1653 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.7963 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.9535 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0777 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.9018 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.7077 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.4098 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.0798 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7461 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.272 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.3898 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.2338 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.5438 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.296 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.5387 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.7111 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.3324 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 177.8843 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.6299 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.3266 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 58.2253 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 54.0472 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.0907 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -62.3575 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -64.4127 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.2335 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 177.8155 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 56.8837 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -179.4701 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.8881 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 176.6945 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -59.6593 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 58.9228 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 161.7407 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 44.4404 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -75.8894 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 28.7906 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -163.0344 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 151.0412 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -40.7838 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -93.7117 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 74.4632 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 63.6733 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -54.714 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -172.4352 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 162.0046 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 40.1586 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -78.2632 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -30.0481 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -151.8942 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 89.684 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 90.4056 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -91.4305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.010655 -2.249039 1.779613 2 6 0 -0.508045 -2.200886 0.822634 3 1 0 0.108615 -2.698046 0.074815 4 1 0 -1.451814 -2.734937 0.909358 5 6 0 -0.757751 -0.753284 0.446377 6 1 0 -1.453578 -0.306441 1.159136 7 6 0 0.538198 0.065712 0.431427 8 1 0 0.935676 0.096403 1.452987 9 6 0 1.560490 -0.442542 -0.515171 10 1 0 1.218378 -0.965057 -1.398710 11 6 0 2.977745 -0.026536 -0.405775 12 1 0 3.639090 -0.703066 -0.945831 13 1 0 3.299902 0.021352 0.636841 14 1 0 3.127666 0.977283 -0.822554 15 8 0 -1.388383 -0.785017 -0.828769 16 8 0 -2.031492 0.464895 -1.065836 17 1 0 -1.329799 0.963308 -1.503346 18 8 0 0.304700 1.430799 0.023917 19 8 0 -0.536857 2.070231 0.979845 20 1 0 -1.414046 1.900808 0.609350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089577 0.000000 3 H 1.765655 1.089344 0.000000 4 H 1.769818 1.087857 1.769961 0.000000 5 C 2.145984 1.516402 2.161191 2.150122 0.000000 6 H 2.510509 2.143873 3.055483 2.441308 1.091728 7 C 2.730198 2.526882 2.819587 3.468747 1.533122 8 H 2.542331 2.785536 3.223714 3.743277 2.145443 9 C 3.306275 3.026604 2.746511 4.044543 2.528908 10 H 3.634411 3.072813 2.531027 3.948364 2.711878 11 C 4.303379 4.288067 3.949664 5.355932 3.899777 12 H 4.794123 4.750753 4.181616 5.786841 4.612264 13 H 4.156892 4.412859 4.230285 5.500019 4.135322 14 H 5.186153 5.101549 4.840247 6.144244 4.438639 15 O 3.302169 2.346659 2.591745 2.612909 1.422920 16 O 4.430844 3.604663 3.985641 3.804778 2.322318 17 H 4.784748 4.012180 4.238531 4.417358 2.659953 18 O 4.087804 3.806263 4.133812 4.606811 2.465258 19 O 4.426679 4.274106 4.896139 4.892009 2.881947 20 H 4.540982 4.205975 4.873775 4.645596 2.738884 6 7 8 9 10 6 H 0.000000 7 C 2.152959 0.000000 8 H 2.440730 1.096592 0.000000 9 C 3.450570 1.483054 2.134127 0.000000 10 H 3.757087 2.207834 3.055944 1.081991 0.000000 11 C 4.707858 2.580854 2.764084 1.481095 2.227581 12 H 5.524805 3.478992 3.701611 2.138672 2.476607 13 H 4.793310 2.769688 2.502258 2.137262 3.073958 14 H 5.153916 3.018075 3.280070 2.136921 2.783887 15 O 2.045740 2.454292 3.374101 2.985211 2.674407 16 O 2.424756 3.000741 3.909518 3.745531 3.566121 17 H 2.952355 2.835214 3.824108 3.362539 3.197303 18 O 2.719976 1.443623 2.054503 2.318843 2.932372 19 O 2.553643 2.339786 2.507631 3.598328 4.236903 20 H 2.275033 2.685236 3.080388 3.950152 4.378943 11 12 13 14 15 11 C 0.000000 12 H 1.089371 0.000000 13 H 1.092304 1.773325 0.000000 14 H 1.097193 1.760774 1.753085 0.000000 15 O 4.451662 5.029503 4.977777 4.847726 0.000000 16 O 5.076381 5.790857 5.614232 5.190245 1.425507 17 H 4.554052 5.270434 5.186696 4.509176 1.874868 18 O 3.074676 4.075775 3.366520 2.981833 2.916067 19 O 4.320741 5.370096 4.363058 4.227518 3.485487 20 H 4.902343 5.893465 5.074881 4.850814 3.046720 16 17 18 19 20 16 O 0.000000 17 H 0.965508 0.000000 18 O 2.752876 2.285316 0.000000 19 O 2.999307 2.832008 1.425092 0.000000 20 H 2.291142 2.312896 1.875561 0.967177 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.025972 2.231697 1.801135 2 6 0 0.551737 2.178748 0.848274 3 1 0 -0.047855 2.693645 0.098580 4 1 0 1.505783 2.692150 0.946501 5 6 0 0.774073 0.728642 0.464565 6 1 0 1.454175 0.262601 1.180203 7 6 0 -0.538688 -0.062648 0.433247 8 1 0 -0.945480 -0.091504 1.451188 9 6 0 -1.541866 0.473199 -0.518567 10 1 0 -1.181236 0.994041 -1.395706 11 6 0 -2.968469 0.086565 -0.423903 12 1 0 -3.610735 0.780395 -0.965036 13 1 0 -3.300504 0.038788 0.615616 14 1 0 -3.135948 -0.911154 -0.848569 15 8 0 1.416158 0.755241 -0.804970 16 8 0 2.034769 -0.506440 -1.044865 17 1 0 1.326500 -0.987074 -1.491577 18 8 0 -0.330548 -1.429716 0.018697 19 8 0 0.489096 -2.092946 0.977445 20 1 0 1.372812 -1.939732 0.615503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7736968 1.3562569 0.9990247 ********************************************************************** 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 -- -19.32094 -19.32034 -19.31715 -19.31009 -10.35155 Alpha occ. eigenvalues -- -10.35125 -10.31193 -10.29097 -10.28925 -1.24907 Alpha occ. eigenvalues -- -1.23414 -1.03685 -1.01543 -0.89738 -0.86192 Alpha occ. eigenvalues -- -0.79186 -0.72595 -0.68169 -0.64509 -0.63118 Alpha occ. eigenvalues -- -0.59826 -0.56629 -0.55275 -0.54321 -0.54079 Alpha occ. eigenvalues -- -0.50741 -0.50064 -0.49176 -0.48439 -0.46424 Alpha occ. eigenvalues -- -0.45364 -0.44023 -0.40078 -0.39398 -0.38450 Alpha occ. eigenvalues -- -0.35101 -0.29726 Alpha virt. eigenvalues -- 0.02885 0.03409 0.03830 0.03893 0.05282 Alpha virt. eigenvalues -- 0.05351 0.05781 0.06197 0.06404 0.07819 Alpha virt. eigenvalues -- 0.08254 0.09549 0.09806 0.10548 0.11013 Alpha virt. eigenvalues -- 0.11570 0.11724 0.11976 0.12020 0.12394 Alpha virt. eigenvalues -- 0.12611 0.13189 0.13736 0.15019 0.15545 Alpha virt. eigenvalues -- 0.15686 0.16064 0.16171 0.16663 0.17561 Alpha virt. eigenvalues -- 0.18759 0.19712 0.19915 0.20473 0.20585 Alpha virt. eigenvalues -- 0.21105 0.21598 0.21682 0.22492 0.22779 Alpha virt. eigenvalues -- 0.23269 0.23722 0.24605 0.24746 0.25131 Alpha virt. eigenvalues -- 0.25514 0.26322 0.26374 0.27363 0.27831 Alpha virt. eigenvalues -- 0.28430 0.28781 0.28882 0.30013 0.30526 Alpha virt. eigenvalues -- 0.31371 0.31630 0.32144 0.32631 0.32873 Alpha virt. eigenvalues -- 0.33619 0.34319 0.35057 0.35218 0.35302 Alpha virt. eigenvalues -- 0.36128 0.36242 0.37100 0.37701 0.37889 Alpha virt. eigenvalues -- 0.38058 0.38707 0.39217 0.39305 0.40270 Alpha virt. eigenvalues -- 0.40542 0.41622 0.41869 0.42326 0.42591 Alpha virt. eigenvalues -- 0.42780 0.43605 0.43966 0.44934 0.45470 Alpha virt. eigenvalues -- 0.45758 0.45929 0.46466 0.46677 0.47069 Alpha virt. eigenvalues -- 0.47403 0.47795 0.48725 0.48897 0.49924 Alpha virt. eigenvalues -- 0.50188 0.51068 0.51709 0.51985 0.52259 Alpha virt. eigenvalues -- 0.52753 0.53616 0.54593 0.54812 0.54941 Alpha virt. eigenvalues -- 0.55542 0.55639 0.56324 0.56787 0.57201 Alpha virt. eigenvalues -- 0.58472 0.58974 0.59323 0.59542 0.60861 Alpha virt. eigenvalues -- 0.61640 0.62535 0.63810 0.63964 0.64491 Alpha virt. eigenvalues -- 0.65296 0.66055 0.66467 0.67755 0.67913 Alpha virt. eigenvalues -- 0.69038 0.70320 0.71769 0.72728 0.73227 Alpha virt. eigenvalues -- 0.74220 0.74762 0.75212 0.75375 0.76587 Alpha virt. eigenvalues -- 0.76828 0.77202 0.77780 0.78778 0.79913 Alpha virt. eigenvalues -- 0.80129 0.81525 0.81951 0.82360 0.82602 Alpha virt. eigenvalues -- 0.82922 0.84282 0.85744 0.86024 0.86460 Alpha virt. eigenvalues -- 0.86698 0.87552 0.87898 0.89259 0.89284 Alpha virt. eigenvalues -- 0.90253 0.90643 0.91291 0.91500 0.92166 Alpha virt. eigenvalues -- 0.92573 0.94193 0.94364 0.95097 0.95905 Alpha virt. eigenvalues -- 0.96676 0.97553 0.97619 0.98616 0.98953 Alpha virt. eigenvalues -- 0.99033 0.99723 1.00358 1.00781 1.01680 Alpha virt. eigenvalues -- 1.02191 1.02612 1.03886 1.05087 1.05339 Alpha virt. eigenvalues -- 1.06157 1.06780 1.07127 1.07366 1.08151 Alpha virt. eigenvalues -- 1.08638 1.09198 1.09806 1.10850 1.10998 Alpha virt. eigenvalues -- 1.12063 1.12452 1.13546 1.13742 1.14353 Alpha virt. eigenvalues -- 1.15003 1.15440 1.16279 1.16870 1.17838 Alpha virt. eigenvalues -- 1.18866 1.19097 1.20773 1.21072 1.21825 Alpha virt. eigenvalues -- 1.22832 1.23374 1.23608 1.24511 1.24972 Alpha virt. eigenvalues -- 1.25848 1.26403 1.27699 1.27841 1.28290 Alpha virt. eigenvalues -- 1.29019 1.29843 1.30727 1.32140 1.33263 Alpha virt. eigenvalues -- 1.33640 1.34992 1.35899 1.36492 1.37743 Alpha virt. eigenvalues -- 1.38652 1.40147 1.40639 1.41000 1.41223 Alpha virt. eigenvalues -- 1.42300 1.43057 1.43887 1.45434 1.45830 Alpha virt. eigenvalues -- 1.46957 1.47100 1.47730 1.49213 1.49751 Alpha virt. eigenvalues -- 1.50206 1.51029 1.51851 1.52014 1.52515 Alpha virt. eigenvalues -- 1.53189 1.53691 1.55207 1.55698 1.55892 Alpha virt. eigenvalues -- 1.56233 1.57278 1.58048 1.58106 1.59580 Alpha virt. eigenvalues -- 1.60913 1.61286 1.62565 1.62887 1.63734 Alpha virt. eigenvalues -- 1.64020 1.64602 1.65837 1.66678 1.67846 Alpha virt. eigenvalues -- 1.68098 1.69402 1.70269 1.70641 1.71109 Alpha virt. eigenvalues -- 1.71600 1.73262 1.74098 1.75283 1.76231 Alpha virt. eigenvalues -- 1.77188 1.78402 1.79183 1.79439 1.80430 Alpha virt. eigenvalues -- 1.81071 1.82110 1.83293 1.83721 1.84588 Alpha virt. eigenvalues -- 1.84988 1.86368 1.86652 1.88380 1.88637 Alpha virt. eigenvalues -- 1.89681 1.90669 1.91746 1.92831 1.93693 Alpha virt. eigenvalues -- 1.95422 1.95752 1.97693 1.99065 1.99673 Alpha virt. eigenvalues -- 2.00855 2.02160 2.03079 2.04468 2.06461 Alpha virt. eigenvalues -- 2.06742 2.07136 2.08592 2.09686 2.10555 Alpha virt. eigenvalues -- 2.11185 2.12714 2.13179 2.13682 2.14933 Alpha virt. eigenvalues -- 2.16097 2.16965 2.17580 2.18935 2.20119 Alpha virt. eigenvalues -- 2.20696 2.21556 2.23626 2.24556 2.26250 Alpha virt. eigenvalues -- 2.26684 2.28265 2.29853 2.30749 2.31749 Alpha virt. eigenvalues -- 2.32668 2.34920 2.34997 2.36114 2.36812 Alpha virt. eigenvalues -- 2.37789 2.40213 2.41427 2.43465 2.44047 Alpha virt. eigenvalues -- 2.46482 2.47243 2.48684 2.50014 2.51681 Alpha virt. eigenvalues -- 2.53273 2.55155 2.57395 2.58987 2.59597 Alpha virt. eigenvalues -- 2.61064 2.62017 2.66410 2.67353 2.68555 Alpha virt. eigenvalues -- 2.71171 2.72862 2.73228 2.73670 2.76881 Alpha virt. eigenvalues -- 2.76993 2.79312 2.79503 2.81248 2.82324 Alpha virt. eigenvalues -- 2.84808 2.86329 2.88144 2.91297 2.93155 Alpha virt. eigenvalues -- 2.94891 2.95462 2.97525 2.97827 3.00745 Alpha virt. eigenvalues -- 3.02592 3.04535 3.05854 3.07162 3.07717 Alpha virt. eigenvalues -- 3.12766 3.13916 3.14761 3.16426 3.17720 Alpha virt. eigenvalues -- 3.19220 3.20631 3.22172 3.22878 3.23845 Alpha virt. eigenvalues -- 3.27337 3.28042 3.30659 3.31583 3.32578 Alpha virt. eigenvalues -- 3.34503 3.36416 3.37693 3.39020 3.40332 Alpha virt. eigenvalues -- 3.41575 3.43350 3.45253 3.45623 3.47060 Alpha virt. eigenvalues -- 3.48379 3.49263 3.50516 3.51484 3.53607 Alpha virt. eigenvalues -- 3.54623 3.55176 3.56686 3.57927 3.58201 Alpha virt. eigenvalues -- 3.59303 3.60861 3.62414 3.64115 3.65970 Alpha virt. eigenvalues -- 3.66285 3.68367 3.69278 3.70362 3.73134 Alpha virt. eigenvalues -- 3.74806 3.76056 3.76345 3.77129 3.78960 Alpha virt. eigenvalues -- 3.79468 3.81803 3.81956 3.84342 3.86275 Alpha virt. eigenvalues -- 3.87654 3.89396 3.89585 3.91480 3.92115 Alpha virt. eigenvalues -- 3.94192 3.95037 3.97576 3.98703 4.00205 Alpha virt. eigenvalues -- 4.01272 4.03303 4.04030 4.05067 4.06551 Alpha virt. eigenvalues -- 4.07740 4.08132 4.09588 4.11060 4.12473 Alpha virt. eigenvalues -- 4.14298 4.16040 4.16959 4.17424 4.18573 Alpha virt. eigenvalues -- 4.19546 4.20690 4.22361 4.23404 4.23786 Alpha virt. eigenvalues -- 4.25968 4.28562 4.28966 4.30342 4.32871 Alpha virt. eigenvalues -- 4.34208 4.36337 4.37342 4.38610 4.38986 Alpha virt. eigenvalues -- 4.40188 4.44153 4.44969 4.45943 4.48233 Alpha virt. eigenvalues -- 4.49494 4.50463 4.51690 4.52457 4.54929 Alpha virt. eigenvalues -- 4.55628 4.56026 4.58099 4.60608 4.61811 Alpha virt. eigenvalues -- 4.63573 4.64225 4.65443 4.67309 4.67506 Alpha virt. eigenvalues -- 4.68903 4.70158 4.71902 4.73918 4.75665 Alpha virt. eigenvalues -- 4.76559 4.80721 4.80836 4.82324 4.85662 Alpha virt. eigenvalues -- 4.87192 4.89638 4.91763 4.93050 4.93623 Alpha virt. eigenvalues -- 4.95927 4.97357 5.00186 5.01394 5.02803 Alpha virt. eigenvalues -- 5.03731 5.04994 5.07201 5.08417 5.09283 Alpha virt. eigenvalues -- 5.10474 5.12186 5.13526 5.14645 5.17047 Alpha virt. eigenvalues -- 5.18154 5.18368 5.20699 5.21647 5.22653 Alpha virt. eigenvalues -- 5.25519 5.26446 5.27660 5.28792 5.29691 Alpha virt. eigenvalues -- 5.31650 5.34280 5.37321 5.38211 5.39712 Alpha virt. eigenvalues -- 5.41569 5.45481 5.49907 5.53520 5.54703 Alpha virt. eigenvalues -- 5.55804 5.58524 5.62350 5.63685 5.66372 Alpha virt. eigenvalues -- 5.71064 5.73829 5.78635 5.83377 5.86972 Alpha virt. eigenvalues -- 5.89608 5.92302 5.92588 5.95723 5.97872 Alpha virt. eigenvalues -- 6.01593 6.02987 6.05819 6.08042 6.15222 Alpha virt. eigenvalues -- 6.16290 6.29985 6.31692 6.33535 6.37216 Alpha virt. eigenvalues -- 6.42168 6.45589 6.46685 6.49624 6.51077 Alpha virt. eigenvalues -- 6.52539 6.53057 6.54136 6.55385 6.56205 Alpha virt. eigenvalues -- 6.61063 6.62602 6.64772 6.70612 6.74520 Alpha virt. eigenvalues -- 6.76204 6.77872 6.82076 6.84385 6.90203 Alpha virt. eigenvalues -- 6.91311 6.94377 6.96835 6.97724 6.98852 Alpha virt. eigenvalues -- 7.00948 7.03237 7.03591 7.05470 7.06966 Alpha virt. eigenvalues -- 7.08760 7.10221 7.15400 7.16999 7.19605 Alpha virt. eigenvalues -- 7.30155 7.33192 7.36822 7.40197 7.45999 Alpha virt. eigenvalues -- 7.46551 7.61069 7.65072 7.75226 7.76201 Alpha virt. eigenvalues -- 7.79237 7.82474 8.20958 8.23343 8.37237 Alpha virt. eigenvalues -- 8.40421 15.00720 15.32936 15.43684 15.90774 Alpha virt. eigenvalues -- 16.69631 17.10228 17.72993 18.43551 19.44132 Beta occ. eigenvalues -- -19.32089 -19.31899 -19.31716 -19.30947 -10.35208 Beta occ. eigenvalues -- -10.35139 -10.30097 -10.29085 -10.28991 -1.24819 Beta occ. eigenvalues -- -1.23224 -1.03515 -1.01252 -0.88456 -0.85486 Beta occ. eigenvalues -- -0.78959 -0.71731 -0.67439 -0.63824 -0.62724 Beta occ. eigenvalues -- -0.59620 -0.56202 -0.55137 -0.54097 -0.53505 Beta occ. eigenvalues -- -0.49930 -0.49319 -0.48876 -0.48306 -0.45944 Beta occ. eigenvalues -- -0.45204 -0.43604 -0.39984 -0.39244 -0.38269 Beta occ. eigenvalues -- -0.34973 Beta virt. eigenvalues -- -0.00928 0.03052 0.03557 0.03940 0.04054 Beta virt. eigenvalues -- 0.05489 0.05527 0.05995 0.06288 0.06662 Beta virt. eigenvalues -- 0.07950 0.08413 0.09599 0.09917 0.10687 Beta virt. eigenvalues -- 0.11119 0.11702 0.11879 0.12072 0.12199 Beta virt. eigenvalues -- 0.12595 0.13104 0.13351 0.13857 0.15155 Beta virt. eigenvalues -- 0.15633 0.15836 0.16237 0.16345 0.16838 Beta virt. eigenvalues -- 0.17954 0.18911 0.19769 0.20063 0.20545 Beta virt. eigenvalues -- 0.20683 0.21187 0.21731 0.21892 0.22597 Beta virt. eigenvalues -- 0.23030 0.23332 0.23844 0.24780 0.24897 Beta virt. eigenvalues -- 0.25337 0.25612 0.26478 0.26496 0.27534 Beta virt. eigenvalues -- 0.27889 0.28556 0.28951 0.29191 0.30117 Beta virt. eigenvalues -- 0.30628 0.31529 0.31783 0.32214 0.32774 Beta virt. eigenvalues -- 0.32970 0.33755 0.34517 0.35123 0.35353 Beta virt. eigenvalues -- 0.35618 0.36201 0.36553 0.37232 0.37854 Beta virt. eigenvalues -- 0.38064 0.38226 0.38821 0.39311 0.39425 Beta virt. eigenvalues -- 0.40411 0.40722 0.41717 0.41999 0.42652 Beta virt. eigenvalues -- 0.42707 0.42905 0.43644 0.44012 0.44976 Beta virt. eigenvalues -- 0.45587 0.45914 0.46064 0.46486 0.46798 Beta virt. eigenvalues -- 0.47272 0.47455 0.47869 0.48854 0.48894 Beta virt. eigenvalues -- 0.50042 0.50184 0.51296 0.51843 0.52100 Beta virt. eigenvalues -- 0.52313 0.52833 0.53694 0.54692 0.54936 Beta virt. eigenvalues -- 0.54953 0.55616 0.55794 0.56464 0.56901 Beta virt. eigenvalues -- 0.57223 0.58611 0.58990 0.59474 0.59566 Beta virt. eigenvalues -- 0.60951 0.61646 0.62569 0.63810 0.64023 Beta virt. eigenvalues -- 0.64655 0.65500 0.66096 0.66555 0.67675 Beta virt. eigenvalues -- 0.68147 0.69012 0.70398 0.71807 0.72774 Beta virt. eigenvalues -- 0.73312 0.74192 0.74802 0.75303 0.75553 Beta virt. eigenvalues -- 0.76608 0.76926 0.77238 0.78101 0.78792 Beta virt. eigenvalues -- 0.80033 0.80149 0.81551 0.81965 0.82481 Beta virt. eigenvalues -- 0.82709 0.82997 0.84363 0.85818 0.86078 Beta virt. eigenvalues -- 0.86508 0.86716 0.87647 0.87965 0.89356 Beta virt. eigenvalues -- 0.89371 0.90295 0.90797 0.91410 0.91548 Beta virt. eigenvalues -- 0.92271 0.92884 0.94182 0.94388 0.95198 Beta virt. eigenvalues -- 0.96022 0.96689 0.97575 0.97862 0.98645 Beta virt. eigenvalues -- 0.99024 0.99127 0.99721 1.00414 1.00843 Beta virt. eigenvalues -- 1.01710 1.02228 1.02736 1.03900 1.05081 Beta virt. eigenvalues -- 1.05391 1.06158 1.06825 1.07141 1.07372 Beta virt. eigenvalues -- 1.08166 1.08710 1.09192 1.09820 1.10897 Beta virt. eigenvalues -- 1.11081 1.12098 1.12570 1.13583 1.13725 Beta virt. eigenvalues -- 1.14410 1.15098 1.15474 1.16340 1.17033 Beta virt. eigenvalues -- 1.17843 1.18862 1.19163 1.20814 1.21074 Beta virt. eigenvalues -- 1.21923 1.22878 1.23343 1.23591 1.24582 Beta virt. eigenvalues -- 1.25073 1.25801 1.26301 1.27737 1.27941 Beta virt. eigenvalues -- 1.28365 1.29114 1.29823 1.30791 1.32158 Beta virt. eigenvalues -- 1.33248 1.33657 1.35057 1.35904 1.36510 Beta virt. eigenvalues -- 1.37879 1.38681 1.40228 1.40636 1.41004 Beta virt. eigenvalues -- 1.41180 1.42256 1.43142 1.43927 1.45472 Beta virt. eigenvalues -- 1.45858 1.46984 1.47221 1.48014 1.49239 Beta virt. eigenvalues -- 1.49938 1.50372 1.51047 1.51959 1.52112 Beta virt. eigenvalues -- 1.52654 1.53256 1.53734 1.55400 1.55829 Beta virt. eigenvalues -- 1.56073 1.56286 1.57409 1.58159 1.58220 Beta virt. eigenvalues -- 1.59665 1.60964 1.61309 1.62663 1.63235 Beta virt. eigenvalues -- 1.63857 1.64089 1.64768 1.66059 1.66788 Beta virt. eigenvalues -- 1.68161 1.68266 1.69544 1.70368 1.70731 Beta virt. eigenvalues -- 1.71208 1.71844 1.73337 1.74387 1.75449 Beta virt. eigenvalues -- 1.76344 1.77411 1.78516 1.79259 1.79517 Beta virt. eigenvalues -- 1.80607 1.81470 1.82184 1.83389 1.83840 Beta virt. eigenvalues -- 1.84717 1.85134 1.86496 1.86694 1.88535 Beta virt. eigenvalues -- 1.88876 1.89766 1.90724 1.91865 1.93009 Beta virt. eigenvalues -- 1.93840 1.95583 1.95886 1.97776 1.99198 Beta virt. eigenvalues -- 1.99791 2.01099 2.02342 2.03223 2.04548 Beta virt. eigenvalues -- 2.06741 2.06932 2.07337 2.08721 2.09697 Beta virt. eigenvalues -- 2.10743 2.11398 2.12818 2.13282 2.13896 Beta virt. eigenvalues -- 2.15162 2.16246 2.17077 2.17654 2.19459 Beta virt. eigenvalues -- 2.20252 2.20954 2.21796 2.23794 2.24682 Beta virt. eigenvalues -- 2.26317 2.26723 2.28477 2.30125 2.30865 Beta virt. eigenvalues -- 2.31995 2.32733 2.35036 2.35212 2.36226 Beta virt. eigenvalues -- 2.36897 2.37983 2.40371 2.41479 2.43732 Beta virt. eigenvalues -- 2.44296 2.46569 2.47642 2.49020 2.50146 Beta virt. eigenvalues -- 2.51735 2.53422 2.55277 2.57525 2.59110 Beta virt. eigenvalues -- 2.59833 2.61201 2.62081 2.66480 2.67448 Beta virt. eigenvalues -- 2.68640 2.71312 2.73110 2.73331 2.73853 Beta virt. eigenvalues -- 2.76979 2.77082 2.79374 2.79604 2.81473 Beta virt. eigenvalues -- 2.82466 2.85109 2.86593 2.88298 2.91778 Beta virt. eigenvalues -- 2.93215 2.95171 2.95722 2.97616 2.98051 Beta virt. eigenvalues -- 3.00805 3.03220 3.04804 3.06235 3.07356 Beta virt. eigenvalues -- 3.08329 3.13860 3.14236 3.15109 3.16773 Beta virt. eigenvalues -- 3.17934 3.19625 3.20822 3.22704 3.23181 Beta virt. eigenvalues -- 3.24234 3.27826 3.28319 3.30959 3.32208 Beta virt. eigenvalues -- 3.33274 3.34801 3.36992 3.37919 3.39794 Beta virt. eigenvalues -- 3.41202 3.41926 3.43714 3.45454 3.45865 Beta virt. eigenvalues -- 3.47221 3.48535 3.50035 3.50702 3.51642 Beta virt. eigenvalues -- 3.53790 3.54812 3.55401 3.57206 3.58562 Beta virt. eigenvalues -- 3.59239 3.60104 3.61343 3.63380 3.64779 Beta virt. eigenvalues -- 3.66233 3.66705 3.68905 3.69771 3.70657 Beta virt. eigenvalues -- 3.73517 3.75116 3.76383 3.77003 3.77818 Beta virt. eigenvalues -- 3.79268 3.79938 3.82267 3.82337 3.84680 Beta virt. eigenvalues -- 3.87177 3.88150 3.89630 3.90102 3.92242 Beta virt. eigenvalues -- 3.92759 3.94621 3.95522 3.97961 3.99204 Beta virt. eigenvalues -- 4.00604 4.01551 4.03601 4.04298 4.05385 Beta virt. eigenvalues -- 4.06830 4.08040 4.08360 4.09952 4.11427 Beta virt. eigenvalues -- 4.12967 4.14735 4.16201 4.17338 4.17777 Beta virt. eigenvalues -- 4.18817 4.19979 4.21143 4.22954 4.23788 Beta virt. eigenvalues -- 4.24176 4.26174 4.28742 4.29332 4.30452 Beta virt. eigenvalues -- 4.33138 4.34506 4.36623 4.37747 4.38728 Beta virt. eigenvalues -- 4.39230 4.40402 4.44595 4.45596 4.46163 Beta virt. eigenvalues -- 4.48520 4.49867 4.50700 4.51886 4.52781 Beta virt. eigenvalues -- 4.55135 4.55932 4.56290 4.58417 4.60876 Beta virt. eigenvalues -- 4.62177 4.63856 4.64605 4.65617 4.67567 Beta virt. eigenvalues -- 4.67636 4.69095 4.70815 4.72116 4.74160 Beta virt. eigenvalues -- 4.75967 4.76702 4.80822 4.81005 4.82573 Beta virt. eigenvalues -- 4.85954 4.87652 4.89854 4.91916 4.93244 Beta virt. eigenvalues -- 4.93765 4.96120 4.97761 5.00505 5.01570 Beta virt. eigenvalues -- 5.03066 5.04121 5.05091 5.07727 5.08796 Beta virt. eigenvalues -- 5.09630 5.10649 5.12346 5.13815 5.15069 Beta virt. eigenvalues -- 5.17235 5.18314 5.18564 5.20891 5.21901 Beta virt. eigenvalues -- 5.22905 5.25642 5.26697 5.27923 5.29112 Beta virt. eigenvalues -- 5.29782 5.31832 5.34339 5.37515 5.38342 Beta virt. eigenvalues -- 5.39828 5.41874 5.45629 5.50393 5.53789 Beta virt. eigenvalues -- 5.54834 5.55961 5.58710 5.62555 5.63899 Beta virt. eigenvalues -- 5.66480 5.71239 5.73919 5.79079 5.83751 Beta virt. eigenvalues -- 5.87193 5.89805 5.92452 5.92746 5.96034 Beta virt. eigenvalues -- 5.98038 6.01959 6.03097 6.06277 6.08127 Beta virt. eigenvalues -- 6.15286 6.16328 6.30129 6.31991 6.33679 Beta virt. eigenvalues -- 6.37266 6.42302 6.45675 6.46838 6.49799 Beta virt. eigenvalues -- 6.51195 6.52617 6.53146 6.54159 6.55493 Beta virt. eigenvalues -- 6.56294 6.61095 6.62703 6.64834 6.70698 Beta virt. eigenvalues -- 6.74603 6.76233 6.78006 6.82109 6.84544 Beta virt. eigenvalues -- 6.90225 6.91348 6.94431 6.96910 6.97813 Beta virt. eigenvalues -- 6.98879 7.01071 7.03316 7.03722 7.05663 Beta virt. eigenvalues -- 7.07024 7.08842 7.10313 7.15501 7.17111 Beta virt. eigenvalues -- 7.19663 7.30244 7.33311 7.36841 7.40432 Beta virt. eigenvalues -- 7.46032 7.46774 7.61197 7.65108 7.75358 Beta virt. eigenvalues -- 7.76312 7.79293 7.82601 8.21085 8.23412 Beta virt. eigenvalues -- 8.37396 8.40439 15.00900 15.33104 15.43748 Beta virt. eigenvalues -- 15.90781 16.70988 17.10231 17.73016 18.43646 Beta virt. eigenvalues -- 19.44545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367434 0.401945 -0.003486 -0.024709 -0.015818 0.005039 2 C 0.401945 6.524332 0.329275 0.551825 -0.441149 -0.298402 3 H -0.003486 0.329275 0.404214 -0.019616 0.001373 0.001420 4 H -0.024709 0.551825 -0.019616 0.512682 -0.130841 -0.080294 5 C -0.015818 -0.441149 0.001373 -0.130841 5.837845 0.428300 6 H 0.005039 -0.298402 0.001420 -0.080294 0.428300 0.767042 7 C 0.025727 0.077790 -0.063190 -0.004246 -0.185526 -0.202056 8 H 0.005463 0.030403 0.007740 -0.006044 -0.083610 -0.026356 9 C -0.029932 -0.049540 -0.023791 0.019529 0.171150 0.066128 10 H 0.003125 -0.031557 0.013824 -0.008571 -0.008678 0.018710 11 C 0.000939 0.006793 0.006791 -0.001552 -0.038425 -0.004936 12 H -0.000040 -0.001719 -0.001248 -0.000298 0.000380 -0.000079 13 H 0.000453 0.000670 0.000686 0.000013 0.005512 0.000474 14 H 0.000043 -0.000771 -0.000024 0.000028 -0.003432 -0.000165 15 O -0.005803 0.087757 0.021412 0.043684 -0.214042 -0.144320 16 O 0.002411 -0.005435 -0.006034 -0.004829 -0.025893 -0.032774 17 H 0.000279 0.004284 0.000004 -0.000284 0.011851 -0.001588 18 O -0.001220 -0.018451 0.004839 -0.002665 0.011112 0.024541 19 O -0.002250 -0.006047 -0.000196 0.001117 -0.000855 -0.008467 20 H -0.000880 -0.003865 -0.000525 0.000452 0.022493 -0.003212 7 8 9 10 11 12 1 H 0.025727 0.005463 -0.029932 0.003125 0.000939 -0.000040 2 C 0.077790 0.030403 -0.049540 -0.031557 0.006793 -0.001719 3 H -0.063190 0.007740 -0.023791 0.013824 0.006791 -0.001248 4 H -0.004246 -0.006044 0.019529 -0.008571 -0.001552 -0.000298 5 C -0.185526 -0.083610 0.171150 -0.008678 -0.038425 0.000380 6 H -0.202056 -0.026356 0.066128 0.018710 -0.004936 -0.000079 7 C 6.139542 0.311020 -0.598129 -0.020804 0.006245 -0.002909 8 H 0.311020 0.699262 -0.258770 0.033441 0.018061 -0.008376 9 C -0.598129 -0.258770 7.427886 0.072024 -0.177680 -0.018129 10 H -0.020804 0.033441 0.072024 0.679152 -0.086323 -0.030065 11 C 0.006245 0.018061 -0.177680 -0.086323 6.045291 0.410517 12 H -0.002909 -0.008376 -0.018129 -0.030065 0.410517 0.395552 13 H -0.016558 -0.001996 0.010624 0.009341 0.390994 -0.021344 14 H -0.008399 -0.001788 -0.006099 -0.010966 0.380791 0.000753 15 O 0.083472 0.013504 0.022603 0.000474 -0.003748 -0.000210 16 O 0.004972 -0.003128 -0.025067 0.001126 0.001510 -0.000001 17 H -0.024766 -0.000167 0.012333 -0.006856 0.002844 -0.000049 18 O -0.020445 -0.096744 -0.010342 -0.008936 0.002119 0.006570 19 O -0.050752 0.032961 -0.011564 -0.000045 -0.003928 -0.000916 20 H -0.021365 0.002805 0.008159 0.000316 -0.000418 0.000165 13 14 15 16 17 18 1 H 0.000453 0.000043 -0.005803 0.002411 0.000279 -0.001220 2 C 0.000670 -0.000771 0.087757 -0.005435 0.004284 -0.018451 3 H 0.000686 -0.000024 0.021412 -0.006034 0.000004 0.004839 4 H 0.000013 0.000028 0.043684 -0.004829 -0.000284 -0.002665 5 C 0.005512 -0.003432 -0.214042 -0.025893 0.011851 0.011112 6 H 0.000474 -0.000165 -0.144320 -0.032774 -0.001588 0.024541 7 C -0.016558 -0.008399 0.083472 0.004972 -0.024766 -0.020445 8 H -0.001996 -0.001788 0.013504 -0.003128 -0.000167 -0.096744 9 C 0.010624 -0.006099 0.022603 -0.025067 0.012333 -0.010342 10 H 0.009341 -0.010966 0.000474 0.001126 -0.006856 -0.008936 11 C 0.390994 0.380791 -0.003748 0.001510 0.002844 0.002119 12 H -0.021344 0.000753 -0.000210 -0.000001 -0.000049 0.006570 13 H 0.368894 0.013283 -0.000891 -0.000022 0.000196 -0.010868 14 H 0.013283 0.335543 0.001505 -0.000499 0.000532 0.003335 15 O -0.000891 0.001505 8.813173 -0.220664 0.038975 -0.008360 16 O -0.000022 -0.000499 -0.220664 8.544500 0.177994 -0.015184 17 H 0.000196 0.000532 0.038975 0.177994 0.544587 0.001146 18 O -0.010868 0.003335 -0.008360 -0.015184 0.001146 8.807458 19 O -0.000230 -0.001026 0.004725 -0.010115 0.003543 -0.245205 20 H -0.000250 -0.000295 -0.006270 0.009492 -0.003158 0.030187 19 20 1 H -0.002250 -0.000880 2 C -0.006047 -0.003865 3 H -0.000196 -0.000525 4 H 0.001117 0.000452 5 C -0.000855 0.022493 6 H -0.008467 -0.003212 7 C -0.050752 -0.021365 8 H 0.032961 0.002805 9 C -0.011564 0.008159 10 H -0.000045 0.000316 11 C -0.003928 -0.000418 12 H -0.000916 0.000165 13 H -0.000230 -0.000250 14 H -0.001026 -0.000295 15 O 0.004725 -0.006270 16 O -0.010115 0.009492 17 H 0.003543 -0.003158 18 O -0.245205 0.030187 19 O 8.542482 0.158106 20 H 0.158106 0.563137 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002704 0.003107 0.001547 -0.005705 -0.000303 -0.000941 2 C 0.003107 0.033639 0.003096 -0.007490 -0.012463 -0.004186 3 H 0.001547 0.003096 0.001519 -0.005753 -0.000269 -0.000309 4 H -0.005705 -0.007490 -0.005753 0.018217 -0.000718 0.002028 5 C -0.000303 -0.012463 -0.000269 -0.000718 0.011844 0.006726 6 H -0.000941 -0.004186 -0.000309 0.002028 0.006726 0.002792 7 C 0.001966 0.009784 0.005587 -0.006830 -0.008628 -0.001539 8 H 0.001665 0.005093 0.000702 -0.001401 -0.005569 -0.005780 9 C -0.006627 -0.008787 -0.010048 0.012272 -0.016601 -0.004036 10 H -0.000339 -0.003551 -0.001400 0.000496 0.005895 -0.001024 11 C 0.000306 0.000426 0.001107 -0.001224 -0.003705 0.000407 12 H 0.000041 0.000435 0.000382 -0.000104 -0.000530 0.000000 13 H -0.000042 -0.000568 -0.000109 0.000008 0.000117 -0.000068 14 H -0.000027 -0.000196 -0.000288 0.000027 0.000658 0.000132 15 O -0.000430 -0.001060 -0.001433 0.000611 0.005325 0.000248 16 O 0.000193 0.000641 0.000333 -0.000345 -0.000771 -0.000691 17 H -0.000061 -0.000440 -0.000161 0.000098 0.000922 0.000368 18 O -0.000435 -0.003683 -0.000685 0.000228 0.016287 0.007312 19 O 0.000331 0.001995 0.000372 -0.000173 -0.007293 -0.003869 20 H 0.000063 0.000413 0.000118 -0.000147 -0.000877 -0.000172 7 8 9 10 11 12 1 H 0.001966 0.001665 -0.006627 -0.000339 0.000306 0.000041 2 C 0.009784 0.005093 -0.008787 -0.003551 0.000426 0.000435 3 H 0.005587 0.000702 -0.010048 -0.001400 0.001107 0.000382 4 H -0.006830 -0.001401 0.012272 0.000496 -0.001224 -0.000104 5 C -0.008628 -0.005569 -0.016601 0.005895 -0.003705 -0.000530 6 H -0.001539 -0.005780 -0.004036 -0.001024 0.000407 0.000000 7 C -0.062063 0.026726 0.037415 0.016783 0.030028 0.000291 8 H 0.026726 0.031700 -0.042716 0.002105 0.004582 -0.000287 9 C 0.037415 -0.042716 1.241007 -0.068587 -0.100075 0.009111 10 H 0.016783 0.002105 -0.068587 -0.078649 0.011508 -0.000028 11 C 0.030028 0.004582 -0.100075 0.011508 -0.033020 0.004102 12 H 0.000291 -0.000287 0.009111 -0.000028 0.004102 0.003318 13 H 0.004140 0.001557 -0.014164 -0.000331 0.004709 0.003923 14 H -0.002432 -0.000169 -0.006521 0.001311 0.017554 -0.002799 15 O -0.009412 -0.000062 0.001729 0.000634 -0.000339 -0.000076 16 O 0.001400 0.000160 0.000462 -0.000391 -0.000006 0.000023 17 H -0.001002 0.000059 -0.000396 0.000235 -0.000195 -0.000028 18 O -0.037401 -0.016106 0.002954 -0.000409 0.001904 -0.000221 19 O 0.012511 0.003662 -0.000481 -0.000453 0.000175 0.000147 20 H 0.000616 0.000495 0.001082 -0.000009 -0.000021 0.000025 13 14 15 16 17 18 1 H -0.000042 -0.000027 -0.000430 0.000193 -0.000061 -0.000435 2 C -0.000568 -0.000196 -0.001060 0.000641 -0.000440 -0.003683 3 H -0.000109 -0.000288 -0.001433 0.000333 -0.000161 -0.000685 4 H 0.000008 0.000027 0.000611 -0.000345 0.000098 0.000228 5 C 0.000117 0.000658 0.005325 -0.000771 0.000922 0.016287 6 H -0.000068 0.000132 0.000248 -0.000691 0.000368 0.007312 7 C 0.004140 -0.002432 -0.009412 0.001400 -0.001002 -0.037401 8 H 0.001557 -0.000169 -0.000062 0.000160 0.000059 -0.016106 9 C -0.014164 -0.006521 0.001729 0.000462 -0.000396 0.002954 10 H -0.000331 0.001311 0.000634 -0.000391 0.000235 -0.000409 11 C 0.004709 0.017554 -0.000339 -0.000006 -0.000195 0.001904 12 H 0.003923 -0.002799 -0.000076 0.000023 -0.000028 -0.000221 13 H -0.001283 0.001203 0.000073 -0.000020 0.000019 0.000911 14 H 0.001203 0.038139 0.000044 -0.000017 0.000039 -0.000157 15 O 0.000073 0.000044 0.003847 0.000095 0.000469 0.001147 16 O -0.000020 -0.000017 0.000095 -0.000581 0.000421 -0.001190 17 H 0.000019 0.000039 0.000469 0.000421 -0.000919 0.000672 18 O 0.000911 -0.000157 0.001147 -0.001190 0.000672 0.079367 19 O -0.000281 -0.000301 -0.000907 0.000802 -0.000279 -0.012666 20 H -0.000004 -0.000082 -0.000260 0.000312 -0.000093 -0.003454 19 20 1 H 0.000331 0.000063 2 C 0.001995 0.000413 3 H 0.000372 0.000118 4 H -0.000173 -0.000147 5 C -0.007293 -0.000877 6 H -0.003869 -0.000172 7 C 0.012511 0.000616 8 H 0.003662 0.000495 9 C -0.000481 0.001082 10 H -0.000453 -0.000009 11 C 0.000175 -0.000021 12 H 0.000147 0.000025 13 H -0.000281 -0.000004 14 H -0.000301 -0.000082 15 O -0.000907 -0.000260 16 O 0.000802 0.000312 17 H -0.000279 -0.000093 18 O -0.012666 -0.003454 19 O 0.032711 0.003085 20 H 0.003085 -0.001429 Mulliken charges and spin densities: 1 2 1 H 0.271279 -0.002985 2 C -1.158140 0.016205 3 H 0.326531 -0.005691 4 H 0.154619 0.004096 5 C 0.658254 -0.009954 6 H 0.490995 -0.002601 7 C 0.570378 0.017942 8 H 0.332322 0.006417 9 C -0.601393 1.026993 10 H 0.381266 -0.116204 11 C -0.955885 -0.061777 12 H 0.271444 0.017725 13 H 0.251019 -0.000211 14 H 0.297651 0.046117 15 O -0.526975 0.000245 16 O -0.392360 0.000830 17 H 0.238298 -0.000270 18 O -0.452889 0.034376 19 O -0.401340 0.029087 20 H 0.244925 -0.000340 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405711 0.011625 5 C 1.149249 -0.012555 7 C 0.902700 0.024359 9 C -0.220128 0.910790 11 C -0.135771 0.001854 15 O -0.526975 0.000245 16 O -0.154061 0.000560 18 O -0.452889 0.034376 19 O -0.156415 0.028746 Electronic spatial extent (au): = 1313.7598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3201 Y= 1.3942 Z= 0.4917 Tot= 1.9820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7546 YY= -57.2219 ZZ= -53.7988 XY= -3.1696 XZ= 3.3013 YZ= 4.0980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5038 YY= -1.9635 ZZ= 1.4596 XY= -3.1696 XZ= 3.3013 YZ= 4.0980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3540 YYY= -2.2423 ZZZ= -5.9092 XYY= 12.2939 XXY= -9.0877 XXZ= 6.3753 XZZ= 2.0698 YZZ= -3.5410 YYZ= -6.2681 XYZ= 3.5925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.3577 YYYY= -594.6389 ZZZZ= -245.4814 XXXY= -7.2964 XXXZ= 16.8282 YYYX= -11.0643 YYYZ= 7.7234 ZZZX= -13.1579 ZZZY= 3.7986 XXYY= -222.0795 XXZZ= -180.6196 YYZZ= -138.2431 XXYZ= -4.3268 YYXZ= 1.3006 ZZXY= -7.2413 N-N= 5.115265714834D+02 E-N=-2.190187924168D+03 KE= 4.949978274805D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.09043 -0.03227 -0.03016 2 C(13) 0.00585 6.57552 2.34631 2.19336 3 H(1) 0.00077 3.43219 1.22469 1.14486 4 H(1) 0.00082 3.67492 1.31130 1.22582 5 C(13) 0.00299 3.36670 1.20132 1.12301 6 H(1) 0.00040 1.78022 0.63523 0.59382 7 C(13) -0.01615 -18.15927 -6.47968 -6.05728 8 H(1) 0.00626 27.98480 9.98567 9.33472 9 C(13) 0.03724 41.85966 14.93657 13.96288 10 H(1) -0.01305 -58.32088 -20.81034 -19.45375 11 C(13) -0.02632 -29.59294 -10.55950 -9.87114 12 H(1) 0.00561 25.07685 8.94804 8.36474 13 H(1) 0.00938 41.91778 14.95731 13.98227 14 H(1) 0.03073 137.34835 49.00930 45.81448 15 O(17) 0.00053 -0.32231 -0.11501 -0.10751 16 O(17) 0.00005 -0.03053 -0.01089 -0.01018 17 H(1) 0.00002 0.07995 0.02853 0.02667 18 O(17) 0.13623 -82.58190 -29.46727 -27.54636 19 O(17) -0.00075 0.45296 0.16163 0.15109 20 H(1) -0.00038 -1.71695 -0.61265 -0.57271 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001043 -0.001510 0.002553 2 Atom 0.005549 -0.004719 -0.000830 3 Atom 0.001576 0.005055 -0.006631 4 Atom 0.001979 -0.000245 -0.001734 5 Atom 0.015432 -0.008103 -0.007329 6 Atom 0.003495 -0.002334 -0.001161 7 Atom 0.002028 -0.005636 0.003607 8 Atom -0.007471 -0.004770 0.012240 9 Atom -0.525055 0.621772 -0.096716 10 Atom -0.057303 0.016512 0.040791 11 Atom 0.004455 0.008017 -0.012473 12 Atom 0.014996 -0.009114 -0.005882 13 Atom 0.008782 -0.006636 -0.002147 14 Atom 0.005659 0.003542 -0.009200 15 Atom 0.015373 -0.007150 -0.008223 16 Atom 0.003509 -0.002027 -0.001482 17 Atom 0.004676 -0.002127 -0.002550 18 Atom -0.068739 0.098132 -0.029392 19 Atom -0.029650 0.050152 -0.020503 20 Atom 0.005602 -0.002004 -0.003597 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003113 0.004360 0.004128 2 Atom 0.004679 0.010074 0.002446 3 Atom 0.009551 0.003916 0.001924 4 Atom 0.002970 0.001671 0.000955 5 Atom 0.000484 0.007282 0.000954 6 Atom -0.000386 0.003936 -0.000432 7 Atom -0.003426 0.011915 -0.005424 8 Atom -0.004048 0.008767 -0.007152 9 Atom -0.176140 -0.110451 0.726273 10 Atom 0.015180 -0.041871 -0.025791 11 Atom 0.006831 -0.001353 0.012181 12 Atom -0.002739 0.006106 -0.000226 13 Atom 0.004958 -0.010514 -0.004489 14 Atom 0.011074 0.002204 0.004292 15 Atom 0.005218 0.004905 0.002645 16 Atom -0.001178 -0.000933 0.000801 17 Atom -0.003422 -0.002850 0.000970 18 Atom 0.003163 -0.012712 0.097368 19 Atom -0.064554 0.032513 -0.077852 20 Atom -0.002957 -0.000676 -0.002878 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.348 -0.838 -0.783 -0.6427 0.7645 -0.0508 1 H(1) Bbb -0.0038 -2.034 -0.726 -0.678 -0.5801 -0.4422 0.6841 Bcc 0.0082 4.382 1.564 1.462 0.5005 0.4691 0.7276 Baa -0.0085 -1.135 -0.405 -0.379 -0.6210 0.3044 0.7223 2 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 -0.0197 0.9151 -0.4027 Bcc 0.0144 1.927 0.687 0.643 0.7836 0.2643 0.5623 Baa -0.0087 -4.650 -1.659 -1.551 -0.5535 0.2740 0.7865 3 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 -0.5311 0.6113 -0.5867 Bcc 0.0138 7.366 2.629 2.457 0.6415 0.7425 0.1928 Baa -0.0025 -1.317 -0.470 -0.439 -0.5640 0.4581 0.6871 4 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 -0.2384 0.7063 -0.6666 Bcc 0.0046 2.464 0.879 0.822 0.7906 0.5398 0.2892 Baa -0.0098 -1.317 -0.470 -0.439 -0.2444 -0.4178 0.8751 5 C(13) Bbb -0.0078 -1.042 -0.372 -0.348 -0.1425 0.9081 0.3937 Bcc 0.0176 2.359 0.842 0.787 0.9591 0.0285 0.2815 Baa -0.0034 -1.834 -0.655 -0.612 -0.4795 0.1687 0.8611 6 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 0.1418 0.9833 -0.1137 Bcc 0.0058 3.083 1.100 1.028 0.8660 -0.0676 0.4955 Baa -0.0097 -1.304 -0.465 -0.435 -0.5744 0.4375 0.6919 7 C(13) Bbb -0.0068 -0.918 -0.327 -0.306 0.5005 0.8565 -0.1262 Bcc 0.0166 2.221 0.793 0.741 0.6478 -0.2738 0.7109 Baa -0.0112 -5.973 -2.131 -1.992 0.9204 0.2977 -0.2535 8 H(1) Bbb -0.0072 -3.859 -1.377 -1.287 -0.1771 0.8954 0.4086 Bcc 0.0184 9.832 3.508 3.280 0.3486 -0.3312 0.8768 Baa -0.5519 -74.054 -26.424 -24.702 0.9692 -0.0070 0.2463 9 C(13) Bbb -0.5475 -73.475 -26.218 -24.509 -0.2112 -0.5385 0.8157 Bcc 1.0994 147.529 52.642 49.210 -0.1269 0.8426 0.5233 Baa -0.0731 -38.995 -13.914 -13.007 0.9413 -0.0640 0.3316 10 H(1) Bbb 0.0011 0.613 0.219 0.205 -0.1034 0.8801 0.4634 Bcc 0.0719 38.382 13.696 12.803 -0.3215 -0.4705 0.8218 Baa -0.0189 -2.536 -0.905 -0.846 0.1805 -0.4432 0.8781 11 C(13) Bbb 0.0025 0.330 0.118 0.110 0.8803 -0.3254 -0.3452 Bcc 0.0164 2.206 0.787 0.736 0.4387 0.8353 0.3314 Baa -0.0095 -5.079 -1.812 -1.694 0.1596 0.9650 -0.2079 12 H(1) Bbb -0.0074 -3.955 -1.411 -1.319 -0.2276 0.2409 0.9435 Bcc 0.0169 9.034 3.223 3.013 0.9606 -0.1033 0.2581 Baa -0.0097 -5.184 -1.850 -1.729 0.2206 0.6733 0.7057 13 H(1) Bbb -0.0073 -3.885 -1.386 -1.296 -0.5337 0.6889 -0.4905 Bcc 0.0170 9.069 3.236 3.025 0.8164 0.2684 -0.5113 Baa -0.0107 -5.691 -2.031 -1.898 0.1357 -0.3819 0.9142 14 H(1) Bbb -0.0059 -3.124 -1.115 -1.042 0.6805 -0.6347 -0.3661 Bcc 0.0165 8.815 3.145 2.940 0.7201 0.6718 0.1738 Baa -0.0104 0.753 0.269 0.251 -0.0302 -0.6012 0.7985 15 O(17) Bbb -0.0072 0.524 0.187 0.175 -0.3000 0.7675 0.5665 Bcc 0.0176 -1.276 -0.455 -0.426 0.9534 0.2224 0.2036 Baa -0.0026 0.191 0.068 0.064 0.0836 0.8490 -0.5218 16 O(17) Bbb -0.0013 0.096 0.034 0.032 0.2779 0.4830 0.8304 Bcc 0.0040 -0.287 -0.102 -0.096 0.9570 -0.2144 -0.1955 Baa -0.0037 -1.981 -0.707 -0.661 0.4675 0.6285 0.6216 17 H(1) Bbb -0.0033 -1.776 -0.634 -0.592 -0.0367 -0.6888 0.7240 Bcc 0.0070 3.757 1.340 1.253 0.8832 -0.3613 -0.2990 Baa -0.0897 6.491 2.316 2.165 0.5184 -0.4004 0.7556 18 O(17) Bbb -0.0611 4.421 1.577 1.475 0.8550 0.2581 -0.4498 Bcc 0.1508 -10.912 -3.894 -3.640 -0.0149 0.8792 0.4761 Baa -0.0745 5.390 1.923 1.798 0.4396 0.6285 0.6416 19 O(17) Bbb -0.0578 4.182 1.492 1.395 0.8010 0.0488 -0.5966 Bcc 0.1323 -9.572 -3.415 -3.193 -0.4063 0.7763 -0.4820 Baa -0.0063 -3.344 -1.193 -1.115 0.2017 0.6403 0.7412 20 H(1) Bbb -0.0004 -0.191 -0.068 -0.064 0.2674 0.6920 -0.6705 Bcc 0.0066 3.535 1.261 1.179 0.9422 -0.3334 0.0316 --------------------------------------------------------------------------------- 1\1\GINC-NODE148\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.0106550 419,-2.249038974,1.7796128502\C,-0.5080447689,-2.200885995,0.822633749 6\H,0.1086147852,-2.6980457444,0.074814883\H,-1.4518141142,-2.73493711 97,0.9093578182\C,-0.7577513519,-0.7532840078,0.4463771102\H,-1.453578 1485,-0.3064409577,1.1591364857\C,0.5381982519,0.0657121489,0.43142657 7\H,0.9356757737,0.096402819,1.4529865453\C,1.560489549,-0.4425421142, -0.5151712606\H,1.2183778628,-0.9650571878,-1.3987101947\C,2.977745444 3,-0.0265356319,-0.4057752583\H,3.6390895988,-0.7030659882,-0.94583123 36\H,3.2999024688,0.0213517985,0.6368414889\H,3.1276663339,0.977283246 2,-0.8225539506\O,-1.3883832413,-0.7850173212,-0.8287686253\O,-2.03149 17079,0.4648945488,-1.0658355468\H,-1.3297985102,0.9633084776,-1.50334 64718\O,0.3047004068,1.4307993067,0.0239173884\O,-0.5368568425,2.07023 06325,0.9798447743\H,-1.4140458317,1.9008080637,0.6093498709\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8390849\S2=0.754781\S2-1=0.\S2A=0.7 50018\RMSD=3.562e-09\RMSF=1.641e-05\Dipole=0.5291975,-0.5387006,0.1943 753\Quadrupole=0.513837,-1.5172447,1.0034078,-2.2734947,-2.4093462,-3. 1344292\PG=C01 [X(C5H11O4)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 3 days 18 hours 55 minutes 21.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 08:55:02 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-15-p609.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0106550419,-2.249038974,1.7796128502 C,0,-0.5080447689,-2.200885995,0.8226337496 H,0,0.1086147852,-2.6980457444,0.074814883 H,0,-1.4518141142,-2.7349371197,0.9093578182 C,0,-0.7577513519,-0.7532840078,0.4463771102 H,0,-1.4535781485,-0.3064409577,1.1591364857 C,0,0.5381982519,0.0657121489,0.431426577 H,0,0.9356757737,0.096402819,1.4529865453 C,0,1.560489549,-0.4425421142,-0.5151712606 H,0,1.2183778628,-0.9650571878,-1.3987101947 C,0,2.9777454443,-0.0265356319,-0.4057752583 H,0,3.6390895988,-0.7030659882,-0.9458312336 H,0,3.2999024688,0.0213517985,0.6368414889 H,0,3.1276663339,0.9772832462,-0.8225539506 O,0,-1.3883832413,-0.7850173212,-0.8287686253 O,0,-2.0314917079,0.4648945488,-1.0658355468 H,0,-1.3297985102,0.9633084776,-1.5033464718 O,0,0.3047004068,1.4307993067,0.0239173884 O,0,-0.5368568425,2.0702306325,0.9798447743 H,0,-1.4140458317,1.9008080637,0.6093498709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5331 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4229 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4831 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4436 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4811 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0972 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4255 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9655 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4251 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9672 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2574 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7408 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7861 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7708 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0119 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2165 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4929 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.9124 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 105.9053 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0554 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.163 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.198 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.1954 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.943 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.7878 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7531 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.1653 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 104.7963 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 117.9535 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.0777 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.9018 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.7077 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.4098 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.0798 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7461 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.272 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 106.3898 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.2338 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.5438 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.296 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.5387 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -65.7111 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 55.3324 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 177.8843 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 174.6299 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -64.3266 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 58.2253 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 54.0472 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 175.0907 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -62.3575 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -64.4127 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 59.2335 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 177.8155 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 56.8837 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -179.4701 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -60.8881 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) 176.6945 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -59.6593 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 58.9228 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 161.7407 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 44.4404 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -75.8894 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 28.7906 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -163.0344 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 151.0412 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -40.7838 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -93.7117 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 74.4632 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 63.6733 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -54.714 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -172.4352 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 162.0046 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) 40.1586 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -78.2632 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -30.0481 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -151.8942 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 89.684 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 90.4056 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -91.4305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.010655 -2.249039 1.779613 2 6 0 -0.508045 -2.200886 0.822634 3 1 0 0.108615 -2.698046 0.074815 4 1 0 -1.451814 -2.734937 0.909358 5 6 0 -0.757751 -0.753284 0.446377 6 1 0 -1.453578 -0.306441 1.159136 7 6 0 0.538198 0.065712 0.431427 8 1 0 0.935676 0.096403 1.452987 9 6 0 1.560490 -0.442542 -0.515171 10 1 0 1.218378 -0.965057 -1.398710 11 6 0 2.977745 -0.026536 -0.405775 12 1 0 3.639090 -0.703066 -0.945831 13 1 0 3.299902 0.021352 0.636841 14 1 0 3.127666 0.977283 -0.822554 15 8 0 -1.388383 -0.785017 -0.828769 16 8 0 -2.031492 0.464895 -1.065836 17 1 0 -1.329799 0.963308 -1.503346 18 8 0 0.304700 1.430799 0.023917 19 8 0 -0.536857 2.070231 0.979845 20 1 0 -1.414046 1.900808 0.609350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089577 0.000000 3 H 1.765655 1.089344 0.000000 4 H 1.769818 1.087857 1.769961 0.000000 5 C 2.145984 1.516402 2.161191 2.150122 0.000000 6 H 2.510509 2.143873 3.055483 2.441308 1.091728 7 C 2.730198 2.526882 2.819587 3.468747 1.533122 8 H 2.542331 2.785536 3.223714 3.743277 2.145443 9 C 3.306275 3.026604 2.746511 4.044543 2.528908 10 H 3.634411 3.072813 2.531027 3.948364 2.711878 11 C 4.303379 4.288067 3.949664 5.355932 3.899777 12 H 4.794123 4.750753 4.181616 5.786841 4.612264 13 H 4.156892 4.412859 4.230285 5.500019 4.135322 14 H 5.186153 5.101549 4.840247 6.144244 4.438639 15 O 3.302169 2.346659 2.591745 2.612909 1.422920 16 O 4.430844 3.604663 3.985641 3.804778 2.322318 17 H 4.784748 4.012180 4.238531 4.417358 2.659953 18 O 4.087804 3.806263 4.133812 4.606811 2.465258 19 O 4.426679 4.274106 4.896139 4.892009 2.881947 20 H 4.540982 4.205975 4.873775 4.645596 2.738884 6 7 8 9 10 6 H 0.000000 7 C 2.152959 0.000000 8 H 2.440730 1.096592 0.000000 9 C 3.450570 1.483054 2.134127 0.000000 10 H 3.757087 2.207834 3.055944 1.081991 0.000000 11 C 4.707858 2.580854 2.764084 1.481095 2.227581 12 H 5.524805 3.478992 3.701611 2.138672 2.476607 13 H 4.793310 2.769688 2.502258 2.137262 3.073958 14 H 5.153916 3.018075 3.280070 2.136921 2.783887 15 O 2.045740 2.454292 3.374101 2.985211 2.674407 16 O 2.424756 3.000741 3.909518 3.745531 3.566121 17 H 2.952355 2.835214 3.824108 3.362539 3.197303 18 O 2.719976 1.443623 2.054503 2.318843 2.932372 19 O 2.553643 2.339786 2.507631 3.598328 4.236903 20 H 2.275033 2.685236 3.080388 3.950152 4.378943 11 12 13 14 15 11 C 0.000000 12 H 1.089371 0.000000 13 H 1.092304 1.773325 0.000000 14 H 1.097193 1.760774 1.753085 0.000000 15 O 4.451662 5.029503 4.977777 4.847726 0.000000 16 O 5.076381 5.790857 5.614232 5.190245 1.425507 17 H 4.554052 5.270434 5.186696 4.509176 1.874868 18 O 3.074676 4.075775 3.366520 2.981833 2.916067 19 O 4.320741 5.370096 4.363058 4.227518 3.485487 20 H 4.902343 5.893465 5.074881 4.850814 3.046720 16 17 18 19 20 16 O 0.000000 17 H 0.965508 0.000000 18 O 2.752876 2.285316 0.000000 19 O 2.999307 2.832008 1.425092 0.000000 20 H 2.291142 2.312896 1.875561 0.967177 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.025972 2.231697 1.801135 2 6 0 0.551737 2.178748 0.848274 3 1 0 -0.047855 2.693645 0.098580 4 1 0 1.505783 2.692150 0.946501 5 6 0 0.774073 0.728642 0.464565 6 1 0 1.454175 0.262601 1.180203 7 6 0 -0.538688 -0.062648 0.433247 8 1 0 -0.945480 -0.091504 1.451188 9 6 0 -1.541866 0.473199 -0.518567 10 1 0 -1.181236 0.994041 -1.395706 11 6 0 -2.968469 0.086565 -0.423903 12 1 0 -3.610735 0.780395 -0.965036 13 1 0 -3.300504 0.038788 0.615616 14 1 0 -3.135948 -0.911154 -0.848569 15 8 0 1.416158 0.755241 -0.804970 16 8 0 2.034769 -0.506440 -1.044865 17 1 0 1.326500 -0.987074 -1.491577 18 8 0 -0.330548 -1.429716 0.018697 19 8 0 0.489096 -2.092946 0.977445 20 1 0 1.372812 -1.939732 0.615503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7736968 1.3562569 0.9990247 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 511.5385592650 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 = 511.5265714834 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p609.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 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.839084938 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.72269868D+02 **** Warning!!: The largest beta MO coefficient is 0.73905575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.32D+01 1.59D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.87D+00 3.75D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-01 8.17D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.06D-03 1.52D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-04 1.28D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-06 1.17D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-08 9.01D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-10 6.27D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-12 6.69D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.37D-14 8.58D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-15 2.39D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.55D-15 5.01D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-15 2.74D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.74D-15 3.17D-09. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 9.77D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 492 with 63 vectors. Isotropic polarizability for W= 0.000000 84.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32094 -19.32034 -19.31715 -19.31009 -10.35155 Alpha occ. eigenvalues -- -10.35125 -10.31193 -10.29097 -10.28925 -1.24907 Alpha occ. eigenvalues -- -1.23414 -1.03685 -1.01543 -0.89738 -0.86192 Alpha occ. eigenvalues -- -0.79186 -0.72595 -0.68169 -0.64509 -0.63118 Alpha occ. eigenvalues -- -0.59826 -0.56629 -0.55275 -0.54321 -0.54079 Alpha occ. eigenvalues -- -0.50741 -0.50064 -0.49176 -0.48439 -0.46424 Alpha occ. eigenvalues -- -0.45364 -0.44023 -0.40078 -0.39398 -0.38450 Alpha occ. eigenvalues -- -0.35101 -0.29726 Alpha virt. eigenvalues -- 0.02885 0.03409 0.03830 0.03893 0.05282 Alpha virt. eigenvalues -- 0.05351 0.05781 0.06197 0.06404 0.07819 Alpha virt. eigenvalues -- 0.08254 0.09549 0.09806 0.10548 0.11013 Alpha virt. eigenvalues -- 0.11570 0.11724 0.11976 0.12020 0.12394 Alpha virt. eigenvalues -- 0.12611 0.13189 0.13736 0.15019 0.15545 Alpha virt. eigenvalues -- 0.15686 0.16064 0.16171 0.16663 0.17561 Alpha virt. eigenvalues -- 0.18759 0.19712 0.19915 0.20473 0.20585 Alpha virt. eigenvalues -- 0.21105 0.21598 0.21682 0.22492 0.22779 Alpha virt. eigenvalues -- 0.23269 0.23722 0.24605 0.24746 0.25131 Alpha virt. eigenvalues -- 0.25514 0.26322 0.26374 0.27363 0.27831 Alpha virt. eigenvalues -- 0.28430 0.28781 0.28882 0.30013 0.30526 Alpha virt. eigenvalues -- 0.31371 0.31630 0.32144 0.32631 0.32873 Alpha virt. eigenvalues -- 0.33619 0.34319 0.35057 0.35218 0.35302 Alpha virt. eigenvalues -- 0.36128 0.36242 0.37100 0.37701 0.37889 Alpha virt. eigenvalues -- 0.38058 0.38707 0.39217 0.39305 0.40270 Alpha virt. eigenvalues -- 0.40542 0.41622 0.41869 0.42326 0.42591 Alpha virt. eigenvalues -- 0.42780 0.43605 0.43966 0.44934 0.45470 Alpha virt. eigenvalues -- 0.45758 0.45929 0.46466 0.46677 0.47069 Alpha virt. eigenvalues -- 0.47403 0.47795 0.48725 0.48897 0.49924 Alpha virt. eigenvalues -- 0.50188 0.51068 0.51709 0.51985 0.52259 Alpha virt. eigenvalues -- 0.52753 0.53616 0.54593 0.54812 0.54941 Alpha virt. eigenvalues -- 0.55542 0.55639 0.56324 0.56787 0.57201 Alpha virt. eigenvalues -- 0.58472 0.58974 0.59323 0.59542 0.60861 Alpha virt. eigenvalues -- 0.61640 0.62535 0.63810 0.63964 0.64491 Alpha virt. eigenvalues -- 0.65296 0.66055 0.66467 0.67755 0.67913 Alpha virt. eigenvalues -- 0.69038 0.70320 0.71769 0.72728 0.73227 Alpha virt. eigenvalues -- 0.74220 0.74762 0.75212 0.75375 0.76587 Alpha virt. eigenvalues -- 0.76828 0.77202 0.77780 0.78778 0.79913 Alpha virt. eigenvalues -- 0.80129 0.81525 0.81951 0.82360 0.82602 Alpha virt. eigenvalues -- 0.82922 0.84282 0.85744 0.86024 0.86460 Alpha virt. eigenvalues -- 0.86698 0.87552 0.87898 0.89259 0.89284 Alpha virt. eigenvalues -- 0.90253 0.90643 0.91291 0.91500 0.92166 Alpha virt. eigenvalues -- 0.92573 0.94193 0.94364 0.95097 0.95905 Alpha virt. eigenvalues -- 0.96676 0.97553 0.97619 0.98616 0.98953 Alpha virt. eigenvalues -- 0.99033 0.99723 1.00358 1.00781 1.01680 Alpha virt. eigenvalues -- 1.02191 1.02612 1.03886 1.05087 1.05339 Alpha virt. eigenvalues -- 1.06157 1.06780 1.07127 1.07366 1.08151 Alpha virt. eigenvalues -- 1.08638 1.09198 1.09806 1.10850 1.10998 Alpha virt. eigenvalues -- 1.12063 1.12452 1.13546 1.13742 1.14353 Alpha virt. eigenvalues -- 1.15003 1.15440 1.16279 1.16870 1.17838 Alpha virt. eigenvalues -- 1.18866 1.19097 1.20773 1.21072 1.21825 Alpha virt. eigenvalues -- 1.22832 1.23374 1.23608 1.24511 1.24972 Alpha virt. eigenvalues -- 1.25848 1.26403 1.27699 1.27841 1.28290 Alpha virt. eigenvalues -- 1.29019 1.29843 1.30727 1.32140 1.33263 Alpha virt. eigenvalues -- 1.33640 1.34992 1.35899 1.36492 1.37743 Alpha virt. eigenvalues -- 1.38652 1.40147 1.40639 1.41000 1.41223 Alpha virt. eigenvalues -- 1.42300 1.43057 1.43887 1.45434 1.45830 Alpha virt. eigenvalues -- 1.46957 1.47100 1.47730 1.49213 1.49751 Alpha virt. eigenvalues -- 1.50206 1.51029 1.51851 1.52014 1.52515 Alpha virt. eigenvalues -- 1.53189 1.53691 1.55207 1.55698 1.55892 Alpha virt. eigenvalues -- 1.56233 1.57278 1.58048 1.58106 1.59580 Alpha virt. eigenvalues -- 1.60913 1.61286 1.62565 1.62887 1.63734 Alpha virt. eigenvalues -- 1.64020 1.64602 1.65837 1.66678 1.67846 Alpha virt. eigenvalues -- 1.68098 1.69402 1.70269 1.70641 1.71109 Alpha virt. eigenvalues -- 1.71600 1.73262 1.74098 1.75283 1.76231 Alpha virt. eigenvalues -- 1.77188 1.78402 1.79183 1.79439 1.80430 Alpha virt. eigenvalues -- 1.81071 1.82110 1.83293 1.83721 1.84588 Alpha virt. eigenvalues -- 1.84988 1.86368 1.86652 1.88380 1.88637 Alpha virt. eigenvalues -- 1.89681 1.90669 1.91746 1.92831 1.93693 Alpha virt. eigenvalues -- 1.95422 1.95752 1.97693 1.99065 1.99673 Alpha virt. eigenvalues -- 2.00855 2.02160 2.03079 2.04468 2.06461 Alpha virt. eigenvalues -- 2.06742 2.07136 2.08592 2.09686 2.10555 Alpha virt. eigenvalues -- 2.11185 2.12714 2.13179 2.13682 2.14933 Alpha virt. eigenvalues -- 2.16097 2.16965 2.17580 2.18935 2.20119 Alpha virt. eigenvalues -- 2.20696 2.21556 2.23626 2.24556 2.26250 Alpha virt. eigenvalues -- 2.26684 2.28265 2.29853 2.30749 2.31749 Alpha virt. eigenvalues -- 2.32668 2.34920 2.34997 2.36114 2.36812 Alpha virt. eigenvalues -- 2.37789 2.40213 2.41427 2.43465 2.44047 Alpha virt. eigenvalues -- 2.46482 2.47243 2.48684 2.50014 2.51681 Alpha virt. eigenvalues -- 2.53273 2.55155 2.57395 2.58987 2.59597 Alpha virt. eigenvalues -- 2.61064 2.62017 2.66410 2.67353 2.68555 Alpha virt. eigenvalues -- 2.71171 2.72862 2.73228 2.73670 2.76881 Alpha virt. eigenvalues -- 2.76993 2.79312 2.79503 2.81248 2.82324 Alpha virt. eigenvalues -- 2.84808 2.86329 2.88144 2.91297 2.93155 Alpha virt. eigenvalues -- 2.94891 2.95462 2.97525 2.97827 3.00745 Alpha virt. eigenvalues -- 3.02592 3.04535 3.05854 3.07162 3.07717 Alpha virt. eigenvalues -- 3.12766 3.13916 3.14761 3.16426 3.17720 Alpha virt. eigenvalues -- 3.19220 3.20631 3.22172 3.22878 3.23845 Alpha virt. eigenvalues -- 3.27337 3.28042 3.30659 3.31583 3.32578 Alpha virt. eigenvalues -- 3.34503 3.36416 3.37693 3.39020 3.40332 Alpha virt. eigenvalues -- 3.41575 3.43350 3.45253 3.45623 3.47060 Alpha virt. eigenvalues -- 3.48379 3.49263 3.50516 3.51484 3.53607 Alpha virt. eigenvalues -- 3.54623 3.55176 3.56686 3.57927 3.58201 Alpha virt. eigenvalues -- 3.59303 3.60861 3.62414 3.64115 3.65970 Alpha virt. eigenvalues -- 3.66285 3.68367 3.69278 3.70362 3.73134 Alpha virt. eigenvalues -- 3.74806 3.76056 3.76345 3.77129 3.78960 Alpha virt. eigenvalues -- 3.79468 3.81803 3.81956 3.84342 3.86275 Alpha virt. eigenvalues -- 3.87654 3.89396 3.89585 3.91480 3.92115 Alpha virt. eigenvalues -- 3.94192 3.95037 3.97576 3.98703 4.00205 Alpha virt. eigenvalues -- 4.01272 4.03303 4.04030 4.05067 4.06551 Alpha virt. eigenvalues -- 4.07740 4.08132 4.09588 4.11060 4.12473 Alpha virt. eigenvalues -- 4.14298 4.16040 4.16959 4.17424 4.18573 Alpha virt. eigenvalues -- 4.19546 4.20690 4.22361 4.23404 4.23786 Alpha virt. eigenvalues -- 4.25968 4.28562 4.28966 4.30342 4.32871 Alpha virt. eigenvalues -- 4.34208 4.36337 4.37342 4.38610 4.38986 Alpha virt. eigenvalues -- 4.40188 4.44153 4.44969 4.45943 4.48233 Alpha virt. eigenvalues -- 4.49494 4.50463 4.51690 4.52457 4.54929 Alpha virt. eigenvalues -- 4.55628 4.56026 4.58099 4.60608 4.61811 Alpha virt. eigenvalues -- 4.63573 4.64225 4.65443 4.67309 4.67506 Alpha virt. eigenvalues -- 4.68903 4.70158 4.71902 4.73918 4.75665 Alpha virt. eigenvalues -- 4.76559 4.80721 4.80836 4.82324 4.85662 Alpha virt. eigenvalues -- 4.87192 4.89638 4.91763 4.93050 4.93623 Alpha virt. eigenvalues -- 4.95927 4.97357 5.00186 5.01394 5.02803 Alpha virt. eigenvalues -- 5.03731 5.04994 5.07201 5.08417 5.09283 Alpha virt. eigenvalues -- 5.10474 5.12186 5.13526 5.14645 5.17047 Alpha virt. eigenvalues -- 5.18154 5.18368 5.20699 5.21647 5.22653 Alpha virt. eigenvalues -- 5.25519 5.26446 5.27660 5.28792 5.29691 Alpha virt. eigenvalues -- 5.31650 5.34280 5.37321 5.38211 5.39712 Alpha virt. eigenvalues -- 5.41569 5.45481 5.49907 5.53520 5.54703 Alpha virt. eigenvalues -- 5.55804 5.58524 5.62350 5.63685 5.66372 Alpha virt. eigenvalues -- 5.71064 5.73829 5.78635 5.83377 5.86972 Alpha virt. eigenvalues -- 5.89608 5.92302 5.92588 5.95723 5.97872 Alpha virt. eigenvalues -- 6.01593 6.02987 6.05819 6.08042 6.15222 Alpha virt. eigenvalues -- 6.16290 6.29985 6.31692 6.33535 6.37216 Alpha virt. eigenvalues -- 6.42168 6.45589 6.46685 6.49624 6.51077 Alpha virt. eigenvalues -- 6.52539 6.53057 6.54136 6.55385 6.56205 Alpha virt. eigenvalues -- 6.61063 6.62602 6.64772 6.70612 6.74520 Alpha virt. eigenvalues -- 6.76204 6.77872 6.82076 6.84385 6.90203 Alpha virt. eigenvalues -- 6.91311 6.94377 6.96835 6.97724 6.98852 Alpha virt. eigenvalues -- 7.00948 7.03237 7.03591 7.05470 7.06966 Alpha virt. eigenvalues -- 7.08760 7.10221 7.15400 7.16999 7.19605 Alpha virt. eigenvalues -- 7.30155 7.33192 7.36822 7.40197 7.45999 Alpha virt. eigenvalues -- 7.46551 7.61069 7.65072 7.75226 7.76201 Alpha virt. eigenvalues -- 7.79237 7.82474 8.20958 8.23343 8.37237 Alpha virt. eigenvalues -- 8.40421 15.00720 15.32936 15.43684 15.90774 Alpha virt. eigenvalues -- 16.69631 17.10228 17.72993 18.43551 19.44132 Beta occ. eigenvalues -- -19.32089 -19.31899 -19.31716 -19.30947 -10.35208 Beta occ. eigenvalues -- -10.35139 -10.30097 -10.29085 -10.28991 -1.24819 Beta occ. eigenvalues -- -1.23224 -1.03515 -1.01252 -0.88456 -0.85486 Beta occ. eigenvalues -- -0.78959 -0.71731 -0.67439 -0.63824 -0.62724 Beta occ. eigenvalues -- -0.59620 -0.56202 -0.55137 -0.54097 -0.53505 Beta occ. eigenvalues -- -0.49930 -0.49319 -0.48876 -0.48306 -0.45944 Beta occ. eigenvalues -- -0.45204 -0.43604 -0.39984 -0.39244 -0.38269 Beta occ. eigenvalues -- -0.34973 Beta virt. eigenvalues -- -0.00928 0.03052 0.03557 0.03940 0.04054 Beta virt. eigenvalues -- 0.05489 0.05527 0.05995 0.06288 0.06662 Beta virt. eigenvalues -- 0.07950 0.08413 0.09599 0.09917 0.10687 Beta virt. eigenvalues -- 0.11119 0.11702 0.11879 0.12072 0.12199 Beta virt. eigenvalues -- 0.12595 0.13104 0.13351 0.13857 0.15155 Beta virt. eigenvalues -- 0.15633 0.15836 0.16237 0.16345 0.16838 Beta virt. eigenvalues -- 0.17954 0.18911 0.19769 0.20063 0.20545 Beta virt. eigenvalues -- 0.20683 0.21187 0.21731 0.21892 0.22597 Beta virt. eigenvalues -- 0.23030 0.23332 0.23844 0.24780 0.24897 Beta virt. eigenvalues -- 0.25337 0.25612 0.26478 0.26496 0.27534 Beta virt. eigenvalues -- 0.27889 0.28556 0.28951 0.29191 0.30117 Beta virt. eigenvalues -- 0.30628 0.31529 0.31783 0.32214 0.32774 Beta virt. eigenvalues -- 0.32970 0.33755 0.34517 0.35123 0.35353 Beta virt. eigenvalues -- 0.35618 0.36201 0.36553 0.37232 0.37854 Beta virt. eigenvalues -- 0.38064 0.38226 0.38821 0.39311 0.39425 Beta virt. eigenvalues -- 0.40411 0.40722 0.41717 0.41999 0.42652 Beta virt. eigenvalues -- 0.42707 0.42905 0.43644 0.44012 0.44976 Beta virt. eigenvalues -- 0.45587 0.45914 0.46064 0.46486 0.46798 Beta virt. eigenvalues -- 0.47272 0.47455 0.47869 0.48854 0.48894 Beta virt. eigenvalues -- 0.50042 0.50184 0.51296 0.51843 0.52100 Beta virt. eigenvalues -- 0.52313 0.52833 0.53694 0.54692 0.54936 Beta virt. eigenvalues -- 0.54953 0.55616 0.55794 0.56464 0.56901 Beta virt. eigenvalues -- 0.57223 0.58611 0.58990 0.59474 0.59566 Beta virt. eigenvalues -- 0.60951 0.61646 0.62569 0.63810 0.64023 Beta virt. eigenvalues -- 0.64655 0.65500 0.66096 0.66555 0.67675 Beta virt. eigenvalues -- 0.68147 0.69012 0.70398 0.71807 0.72774 Beta virt. eigenvalues -- 0.73312 0.74192 0.74802 0.75303 0.75553 Beta virt. eigenvalues -- 0.76608 0.76926 0.77238 0.78101 0.78792 Beta virt. eigenvalues -- 0.80033 0.80149 0.81551 0.81965 0.82481 Beta virt. eigenvalues -- 0.82709 0.82997 0.84363 0.85818 0.86078 Beta virt. eigenvalues -- 0.86508 0.86716 0.87647 0.87965 0.89356 Beta virt. eigenvalues -- 0.89371 0.90295 0.90797 0.91410 0.91548 Beta virt. eigenvalues -- 0.92271 0.92884 0.94182 0.94388 0.95198 Beta virt. eigenvalues -- 0.96022 0.96689 0.97575 0.97862 0.98645 Beta virt. eigenvalues -- 0.99024 0.99127 0.99721 1.00414 1.00843 Beta virt. eigenvalues -- 1.01710 1.02228 1.02736 1.03900 1.05081 Beta virt. eigenvalues -- 1.05391 1.06158 1.06825 1.07141 1.07372 Beta virt. eigenvalues -- 1.08166 1.08710 1.09192 1.09820 1.10897 Beta virt. eigenvalues -- 1.11081 1.12098 1.12570 1.13583 1.13725 Beta virt. eigenvalues -- 1.14410 1.15098 1.15474 1.16340 1.17033 Beta virt. eigenvalues -- 1.17843 1.18862 1.19163 1.20814 1.21074 Beta virt. eigenvalues -- 1.21923 1.22878 1.23343 1.23591 1.24582 Beta virt. eigenvalues -- 1.25073 1.25801 1.26301 1.27737 1.27941 Beta virt. eigenvalues -- 1.28365 1.29114 1.29823 1.30791 1.32158 Beta virt. eigenvalues -- 1.33248 1.33657 1.35057 1.35904 1.36510 Beta virt. eigenvalues -- 1.37879 1.38681 1.40228 1.40636 1.41004 Beta virt. eigenvalues -- 1.41180 1.42256 1.43142 1.43927 1.45472 Beta virt. eigenvalues -- 1.45858 1.46984 1.47221 1.48014 1.49239 Beta virt. eigenvalues -- 1.49938 1.50372 1.51047 1.51959 1.52112 Beta virt. eigenvalues -- 1.52654 1.53256 1.53734 1.55400 1.55829 Beta virt. eigenvalues -- 1.56073 1.56286 1.57409 1.58159 1.58220 Beta virt. eigenvalues -- 1.59665 1.60964 1.61309 1.62663 1.63235 Beta virt. eigenvalues -- 1.63857 1.64089 1.64768 1.66059 1.66788 Beta virt. eigenvalues -- 1.68161 1.68266 1.69544 1.70368 1.70731 Beta virt. eigenvalues -- 1.71208 1.71844 1.73337 1.74387 1.75449 Beta virt. eigenvalues -- 1.76344 1.77411 1.78516 1.79259 1.79517 Beta virt. eigenvalues -- 1.80607 1.81470 1.82184 1.83389 1.83840 Beta virt. eigenvalues -- 1.84717 1.85134 1.86496 1.86694 1.88535 Beta virt. eigenvalues -- 1.88876 1.89766 1.90724 1.91865 1.93009 Beta virt. eigenvalues -- 1.93840 1.95583 1.95886 1.97776 1.99198 Beta virt. eigenvalues -- 1.99791 2.01099 2.02342 2.03223 2.04548 Beta virt. eigenvalues -- 2.06741 2.06932 2.07337 2.08721 2.09697 Beta virt. eigenvalues -- 2.10743 2.11398 2.12818 2.13282 2.13896 Beta virt. eigenvalues -- 2.15162 2.16246 2.17077 2.17654 2.19459 Beta virt. eigenvalues -- 2.20252 2.20954 2.21796 2.23794 2.24682 Beta virt. eigenvalues -- 2.26317 2.26723 2.28477 2.30125 2.30865 Beta virt. eigenvalues -- 2.31995 2.32733 2.35036 2.35212 2.36226 Beta virt. eigenvalues -- 2.36897 2.37983 2.40371 2.41479 2.43732 Beta virt. eigenvalues -- 2.44296 2.46569 2.47642 2.49020 2.50146 Beta virt. eigenvalues -- 2.51735 2.53422 2.55277 2.57525 2.59110 Beta virt. eigenvalues -- 2.59833 2.61201 2.62081 2.66480 2.67448 Beta virt. eigenvalues -- 2.68640 2.71312 2.73110 2.73331 2.73853 Beta virt. eigenvalues -- 2.76979 2.77082 2.79374 2.79604 2.81473 Beta virt. eigenvalues -- 2.82466 2.85109 2.86593 2.88298 2.91778 Beta virt. eigenvalues -- 2.93215 2.95171 2.95722 2.97616 2.98051 Beta virt. eigenvalues -- 3.00805 3.03220 3.04804 3.06235 3.07356 Beta virt. eigenvalues -- 3.08329 3.13860 3.14236 3.15109 3.16773 Beta virt. eigenvalues -- 3.17934 3.19625 3.20822 3.22704 3.23181 Beta virt. eigenvalues -- 3.24234 3.27826 3.28319 3.30959 3.32208 Beta virt. eigenvalues -- 3.33274 3.34801 3.36992 3.37919 3.39794 Beta virt. eigenvalues -- 3.41202 3.41926 3.43714 3.45454 3.45865 Beta virt. eigenvalues -- 3.47221 3.48535 3.50035 3.50702 3.51642 Beta virt. eigenvalues -- 3.53790 3.54812 3.55401 3.57206 3.58562 Beta virt. eigenvalues -- 3.59239 3.60104 3.61343 3.63380 3.64779 Beta virt. eigenvalues -- 3.66233 3.66705 3.68905 3.69771 3.70657 Beta virt. eigenvalues -- 3.73517 3.75116 3.76383 3.77003 3.77818 Beta virt. eigenvalues -- 3.79268 3.79938 3.82267 3.82337 3.84680 Beta virt. eigenvalues -- 3.87177 3.88151 3.89630 3.90102 3.92242 Beta virt. eigenvalues -- 3.92759 3.94621 3.95522 3.97961 3.99204 Beta virt. eigenvalues -- 4.00604 4.01551 4.03601 4.04298 4.05385 Beta virt. eigenvalues -- 4.06830 4.08040 4.08360 4.09952 4.11427 Beta virt. eigenvalues -- 4.12967 4.14735 4.16201 4.17338 4.17777 Beta virt. eigenvalues -- 4.18817 4.19979 4.21143 4.22954 4.23788 Beta virt. eigenvalues -- 4.24176 4.26174 4.28742 4.29332 4.30452 Beta virt. eigenvalues -- 4.33138 4.34506 4.36623 4.37747 4.38728 Beta virt. eigenvalues -- 4.39230 4.40402 4.44595 4.45596 4.46163 Beta virt. eigenvalues -- 4.48520 4.49867 4.50700 4.51886 4.52781 Beta virt. eigenvalues -- 4.55135 4.55932 4.56290 4.58417 4.60876 Beta virt. eigenvalues -- 4.62177 4.63856 4.64605 4.65617 4.67567 Beta virt. eigenvalues -- 4.67636 4.69095 4.70815 4.72116 4.74160 Beta virt. eigenvalues -- 4.75967 4.76702 4.80822 4.81005 4.82573 Beta virt. eigenvalues -- 4.85954 4.87652 4.89854 4.91916 4.93244 Beta virt. eigenvalues -- 4.93765 4.96120 4.97761 5.00505 5.01570 Beta virt. eigenvalues -- 5.03066 5.04121 5.05091 5.07727 5.08796 Beta virt. eigenvalues -- 5.09630 5.10649 5.12346 5.13815 5.15069 Beta virt. eigenvalues -- 5.17235 5.18314 5.18564 5.20891 5.21901 Beta virt. eigenvalues -- 5.22905 5.25642 5.26697 5.27923 5.29112 Beta virt. eigenvalues -- 5.29782 5.31832 5.34339 5.37515 5.38342 Beta virt. eigenvalues -- 5.39828 5.41874 5.45629 5.50393 5.53789 Beta virt. eigenvalues -- 5.54834 5.55961 5.58710 5.62555 5.63899 Beta virt. eigenvalues -- 5.66480 5.71239 5.73919 5.79079 5.83751 Beta virt. eigenvalues -- 5.87193 5.89805 5.92452 5.92746 5.96034 Beta virt. eigenvalues -- 5.98038 6.01959 6.03097 6.06277 6.08127 Beta virt. eigenvalues -- 6.15286 6.16328 6.30129 6.31991 6.33679 Beta virt. eigenvalues -- 6.37266 6.42302 6.45675 6.46838 6.49799 Beta virt. eigenvalues -- 6.51195 6.52617 6.53146 6.54159 6.55493 Beta virt. eigenvalues -- 6.56294 6.61095 6.62703 6.64834 6.70698 Beta virt. eigenvalues -- 6.74603 6.76233 6.78006 6.82109 6.84544 Beta virt. eigenvalues -- 6.90225 6.91348 6.94431 6.96910 6.97813 Beta virt. eigenvalues -- 6.98879 7.01071 7.03316 7.03722 7.05663 Beta virt. eigenvalues -- 7.07024 7.08842 7.10313 7.15501 7.17111 Beta virt. eigenvalues -- 7.19663 7.30244 7.33311 7.36841 7.40432 Beta virt. eigenvalues -- 7.46032 7.46774 7.61197 7.65108 7.75358 Beta virt. eigenvalues -- 7.76312 7.79293 7.82601 8.21085 8.23412 Beta virt. eigenvalues -- 8.37396 8.40439 15.00900 15.33104 15.43748 Beta virt. eigenvalues -- 15.90781 16.70988 17.10231 17.73016 18.43646 Beta virt. eigenvalues -- 19.44545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367434 0.401945 -0.003486 -0.024709 -0.015818 0.005039 2 C 0.401945 6.524332 0.329275 0.551825 -0.441149 -0.298402 3 H -0.003486 0.329275 0.404214 -0.019616 0.001373 0.001420 4 H -0.024709 0.551825 -0.019616 0.512682 -0.130841 -0.080294 5 C -0.015818 -0.441149 0.001373 -0.130841 5.837845 0.428300 6 H 0.005039 -0.298402 0.001420 -0.080294 0.428300 0.767042 7 C 0.025727 0.077790 -0.063191 -0.004246 -0.185526 -0.202056 8 H 0.005463 0.030403 0.007740 -0.006044 -0.083610 -0.026356 9 C -0.029932 -0.049540 -0.023791 0.019529 0.171150 0.066128 10 H 0.003125 -0.031557 0.013824 -0.008571 -0.008678 0.018710 11 C 0.000939 0.006793 0.006791 -0.001552 -0.038425 -0.004936 12 H -0.000040 -0.001719 -0.001248 -0.000298 0.000380 -0.000079 13 H 0.000453 0.000670 0.000686 0.000013 0.005512 0.000474 14 H 0.000043 -0.000771 -0.000024 0.000028 -0.003432 -0.000165 15 O -0.005803 0.087757 0.021412 0.043683 -0.214042 -0.144320 16 O 0.002411 -0.005435 -0.006034 -0.004829 -0.025893 -0.032774 17 H 0.000279 0.004284 0.000004 -0.000284 0.011851 -0.001588 18 O -0.001220 -0.018451 0.004839 -0.002665 0.011112 0.024541 19 O -0.002250 -0.006047 -0.000196 0.001117 -0.000855 -0.008467 20 H -0.000880 -0.003865 -0.000525 0.000452 0.022493 -0.003212 7 8 9 10 11 12 1 H 0.025727 0.005463 -0.029932 0.003125 0.000939 -0.000040 2 C 0.077790 0.030403 -0.049540 -0.031557 0.006793 -0.001719 3 H -0.063191 0.007740 -0.023791 0.013824 0.006791 -0.001248 4 H -0.004246 -0.006044 0.019529 -0.008571 -0.001552 -0.000298 5 C -0.185526 -0.083610 0.171150 -0.008678 -0.038425 0.000380 6 H -0.202056 -0.026356 0.066128 0.018710 -0.004936 -0.000079 7 C 6.139543 0.311020 -0.598130 -0.020804 0.006245 -0.002909 8 H 0.311020 0.699261 -0.258770 0.033441 0.018061 -0.008376 9 C -0.598130 -0.258770 7.427887 0.072024 -0.177680 -0.018129 10 H -0.020804 0.033441 0.072024 0.679152 -0.086323 -0.030065 11 C 0.006245 0.018061 -0.177680 -0.086323 6.045290 0.410518 12 H -0.002909 -0.008376 -0.018129 -0.030065 0.410518 0.395552 13 H -0.016558 -0.001996 0.010624 0.009341 0.390993 -0.021344 14 H -0.008399 -0.001788 -0.006099 -0.010966 0.380791 0.000753 15 O 0.083472 0.013504 0.022603 0.000474 -0.003748 -0.000210 16 O 0.004972 -0.003128 -0.025067 0.001126 0.001510 -0.000001 17 H -0.024766 -0.000167 0.012333 -0.006856 0.002844 -0.000049 18 O -0.020445 -0.096744 -0.010342 -0.008936 0.002119 0.006570 19 O -0.050752 0.032961 -0.011564 -0.000045 -0.003928 -0.000916 20 H -0.021365 0.002805 0.008159 0.000316 -0.000418 0.000165 13 14 15 16 17 18 1 H 0.000453 0.000043 -0.005803 0.002411 0.000279 -0.001220 2 C 0.000670 -0.000771 0.087757 -0.005435 0.004284 -0.018451 3 H 0.000686 -0.000024 0.021412 -0.006034 0.000004 0.004839 4 H 0.000013 0.000028 0.043683 -0.004829 -0.000284 -0.002665 5 C 0.005512 -0.003432 -0.214042 -0.025893 0.011851 0.011112 6 H 0.000474 -0.000165 -0.144320 -0.032774 -0.001588 0.024541 7 C -0.016558 -0.008399 0.083472 0.004972 -0.024766 -0.020445 8 H -0.001996 -0.001788 0.013504 -0.003128 -0.000167 -0.096744 9 C 0.010624 -0.006099 0.022603 -0.025067 0.012333 -0.010342 10 H 0.009341 -0.010966 0.000474 0.001126 -0.006856 -0.008936 11 C 0.390993 0.380791 -0.003748 0.001510 0.002844 0.002119 12 H -0.021344 0.000753 -0.000210 -0.000001 -0.000049 0.006570 13 H 0.368894 0.013283 -0.000891 -0.000022 0.000196 -0.010868 14 H 0.013283 0.335543 0.001505 -0.000499 0.000532 0.003335 15 O -0.000891 0.001505 8.813173 -0.220664 0.038975 -0.008360 16 O -0.000022 -0.000499 -0.220664 8.544500 0.177994 -0.015184 17 H 0.000196 0.000532 0.038975 0.177994 0.544587 0.001146 18 O -0.010868 0.003335 -0.008360 -0.015184 0.001146 8.807458 19 O -0.000230 -0.001026 0.004725 -0.010115 0.003543 -0.245205 20 H -0.000250 -0.000295 -0.006270 0.009492 -0.003158 0.030187 19 20 1 H -0.002250 -0.000880 2 C -0.006047 -0.003865 3 H -0.000196 -0.000525 4 H 0.001117 0.000452 5 C -0.000855 0.022493 6 H -0.008467 -0.003212 7 C -0.050752 -0.021365 8 H 0.032961 0.002805 9 C -0.011564 0.008159 10 H -0.000045 0.000316 11 C -0.003928 -0.000418 12 H -0.000916 0.000165 13 H -0.000230 -0.000250 14 H -0.001026 -0.000295 15 O 0.004725 -0.006270 16 O -0.010115 0.009492 17 H 0.003543 -0.003158 18 O -0.245205 0.030187 19 O 8.542482 0.158106 20 H 0.158106 0.563137 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002704 0.003107 0.001547 -0.005705 -0.000303 -0.000941 2 C 0.003107 0.033639 0.003096 -0.007490 -0.012463 -0.004186 3 H 0.001547 0.003096 0.001519 -0.005753 -0.000269 -0.000309 4 H -0.005705 -0.007490 -0.005753 0.018217 -0.000718 0.002028 5 C -0.000303 -0.012463 -0.000269 -0.000718 0.011844 0.006726 6 H -0.000941 -0.004186 -0.000309 0.002028 0.006726 0.002792 7 C 0.001966 0.009784 0.005587 -0.006830 -0.008628 -0.001539 8 H 0.001665 0.005093 0.000702 -0.001401 -0.005569 -0.005780 9 C -0.006627 -0.008787 -0.010048 0.012272 -0.016601 -0.004036 10 H -0.000339 -0.003551 -0.001400 0.000496 0.005895 -0.001024 11 C 0.000306 0.000426 0.001107 -0.001224 -0.003705 0.000407 12 H 0.000041 0.000435 0.000382 -0.000104 -0.000530 0.000000 13 H -0.000042 -0.000568 -0.000109 0.000008 0.000117 -0.000068 14 H -0.000027 -0.000196 -0.000288 0.000027 0.000658 0.000132 15 O -0.000430 -0.001060 -0.001433 0.000611 0.005325 0.000248 16 O 0.000193 0.000641 0.000333 -0.000345 -0.000771 -0.000690 17 H -0.000061 -0.000440 -0.000161 0.000098 0.000922 0.000368 18 O -0.000435 -0.003683 -0.000685 0.000228 0.016287 0.007312 19 O 0.000331 0.001995 0.000372 -0.000173 -0.007293 -0.003869 20 H 0.000063 0.000413 0.000118 -0.000147 -0.000877 -0.000172 7 8 9 10 11 12 1 H 0.001966 0.001665 -0.006627 -0.000339 0.000306 0.000041 2 C 0.009784 0.005093 -0.008787 -0.003551 0.000426 0.000435 3 H 0.005587 0.000702 -0.010048 -0.001400 0.001107 0.000382 4 H -0.006830 -0.001401 0.012272 0.000496 -0.001224 -0.000104 5 C -0.008628 -0.005569 -0.016601 0.005895 -0.003705 -0.000530 6 H -0.001539 -0.005780 -0.004036 -0.001024 0.000407 0.000000 7 C -0.062063 0.026726 0.037415 0.016783 0.030028 0.000291 8 H 0.026726 0.031700 -0.042716 0.002105 0.004582 -0.000287 9 C 0.037415 -0.042716 1.241006 -0.068587 -0.100075 0.009111 10 H 0.016783 0.002105 -0.068587 -0.078649 0.011508 -0.000028 11 C 0.030028 0.004582 -0.100075 0.011508 -0.033020 0.004102 12 H 0.000291 -0.000287 0.009111 -0.000028 0.004102 0.003318 13 H 0.004140 0.001557 -0.014164 -0.000331 0.004709 0.003923 14 H -0.002432 -0.000169 -0.006521 0.001311 0.017554 -0.002799 15 O -0.009412 -0.000062 0.001729 0.000634 -0.000339 -0.000076 16 O 0.001400 0.000160 0.000462 -0.000391 -0.000006 0.000023 17 H -0.001002 0.000059 -0.000396 0.000235 -0.000195 -0.000028 18 O -0.037401 -0.016106 0.002954 -0.000409 0.001904 -0.000221 19 O 0.012511 0.003662 -0.000481 -0.000453 0.000175 0.000147 20 H 0.000616 0.000495 0.001082 -0.000009 -0.000021 0.000025 13 14 15 16 17 18 1 H -0.000042 -0.000027 -0.000430 0.000193 -0.000061 -0.000435 2 C -0.000568 -0.000196 -0.001060 0.000641 -0.000440 -0.003683 3 H -0.000109 -0.000288 -0.001433 0.000333 -0.000161 -0.000685 4 H 0.000008 0.000027 0.000611 -0.000345 0.000098 0.000228 5 C 0.000117 0.000658 0.005325 -0.000771 0.000922 0.016287 6 H -0.000068 0.000132 0.000248 -0.000690 0.000368 0.007312 7 C 0.004140 -0.002432 -0.009412 0.001400 -0.001002 -0.037401 8 H 0.001557 -0.000169 -0.000062 0.000160 0.000059 -0.016106 9 C -0.014164 -0.006521 0.001729 0.000462 -0.000396 0.002954 10 H -0.000331 0.001311 0.000634 -0.000391 0.000235 -0.000409 11 C 0.004709 0.017554 -0.000339 -0.000006 -0.000195 0.001904 12 H 0.003923 -0.002799 -0.000076 0.000023 -0.000028 -0.000221 13 H -0.001283 0.001203 0.000073 -0.000020 0.000019 0.000911 14 H 0.001203 0.038139 0.000044 -0.000017 0.000039 -0.000157 15 O 0.000073 0.000044 0.003847 0.000095 0.000469 0.001147 16 O -0.000020 -0.000017 0.000095 -0.000581 0.000421 -0.001190 17 H 0.000019 0.000039 0.000469 0.000421 -0.000919 0.000672 18 O 0.000911 -0.000157 0.001147 -0.001190 0.000672 0.079367 19 O -0.000281 -0.000301 -0.000907 0.000802 -0.000279 -0.012666 20 H -0.000004 -0.000082 -0.000260 0.000312 -0.000093 -0.003454 19 20 1 H 0.000331 0.000063 2 C 0.001995 0.000413 3 H 0.000372 0.000118 4 H -0.000173 -0.000147 5 C -0.007293 -0.000877 6 H -0.003869 -0.000172 7 C 0.012511 0.000616 8 H 0.003662 0.000495 9 C -0.000481 0.001082 10 H -0.000453 -0.000009 11 C 0.000175 -0.000021 12 H 0.000147 0.000025 13 H -0.000281 -0.000004 14 H -0.000301 -0.000082 15 O -0.000907 -0.000260 16 O 0.000802 0.000312 17 H -0.000279 -0.000093 18 O -0.012666 -0.003454 19 O 0.032712 0.003085 20 H 0.003085 -0.001429 Mulliken charges and spin densities: 1 2 1 H 0.271279 -0.002985 2 C -1.158140 0.016205 3 H 0.326531 -0.005691 4 H 0.154620 0.004096 5 C 0.658254 -0.009954 6 H 0.490995 -0.002601 7 C 0.570379 0.017942 8 H 0.332322 0.006417 9 C -0.601394 1.026993 10 H 0.381266 -0.116204 11 C -0.955885 -0.061777 12 H 0.271444 0.017725 13 H 0.251019 -0.000211 14 H 0.297651 0.046117 15 O -0.526975 0.000245 16 O -0.392360 0.000830 17 H 0.238299 -0.000270 18 O -0.452889 0.034376 19 O -0.401340 0.029087 20 H 0.244925 -0.000340 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405711 0.011625 5 C 1.149249 -0.012555 7 C 0.902700 0.024359 9 C -0.220128 0.910789 11 C -0.135771 0.001854 15 O -0.526975 0.000245 16 O -0.154061 0.000560 18 O -0.452889 0.034376 19 O -0.156415 0.028747 APT charges: 1 1 H 0.007536 2 C 0.012943 3 H 0.014145 4 H 0.000957 5 C 0.371646 6 H -0.033995 7 C 0.395732 8 H -0.040858 9 C -0.029045 10 H 0.019815 11 C 0.032533 12 H -0.006687 13 H -0.004049 14 H 0.006979 15 O -0.305305 16 O -0.320254 17 H 0.264074 18 O -0.298498 19 O -0.350923 20 H 0.263257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.035580 5 C 0.337651 7 C 0.354873 9 C -0.009231 11 C 0.028777 15 O -0.305305 16 O -0.056181 18 O -0.298498 19 O -0.087666 Electronic spatial extent (au): = 1313.7598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3201 Y= 1.3942 Z= 0.4917 Tot= 1.9820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7546 YY= -57.2219 ZZ= -53.7988 XY= -3.1696 XZ= 3.3013 YZ= 4.0980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5038 YY= -1.9635 ZZ= 1.4596 XY= -3.1696 XZ= 3.3013 YZ= 4.0980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3540 YYY= -2.2423 ZZZ= -5.9092 XYY= 12.2939 XXY= -9.0877 XXZ= 6.3753 XZZ= 2.0698 YZZ= -3.5410 YYZ= -6.2681 XYZ= 3.5925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.3577 YYYY= -594.6389 ZZZZ= -245.4814 XXXY= -7.2964 XXXZ= 16.8282 YYYX= -11.0643 YYYZ= 7.7234 ZZZX= -13.1579 ZZZY= 3.7986 XXYY= -222.0795 XXZZ= -180.6196 YYZZ= -138.2431 XXYZ= -4.3268 YYXZ= 1.3006 ZZXY= -7.2413 N-N= 5.115265714834D+02 E-N=-2.190187925599D+03 KE= 4.949978284084D+02 Exact polarizability: 90.228 -4.485 86.608 2.181 0.808 75.302 Approx polarizability: 88.622 -5.764 91.257 1.736 -1.080 85.629 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.09043 -0.03227 -0.03016 2 C(13) 0.00585 6.57551 2.34631 2.19335 3 H(1) 0.00077 3.43219 1.22469 1.14485 4 H(1) 0.00082 3.67491 1.31130 1.22582 5 C(13) 0.00299 3.36668 1.20131 1.12300 6 H(1) 0.00040 1.78022 0.63523 0.59382 7 C(13) -0.01615 -18.15919 -6.47965 -6.05726 8 H(1) 0.00626 27.98472 9.98564 9.33470 9 C(13) 0.03724 41.85960 14.93655 13.96286 10 H(1) -0.01305 -58.32088 -20.81034 -19.45375 11 C(13) -0.02632 -29.59292 -10.55949 -9.87114 12 H(1) 0.00561 25.07688 8.94805 8.36475 13 H(1) 0.00938 41.91765 14.95726 13.98222 14 H(1) 0.03073 137.34847 49.00935 45.81452 15 O(17) 0.00053 -0.32231 -0.11501 -0.10751 16 O(17) 0.00005 -0.03053 -0.01089 -0.01018 17 H(1) 0.00002 0.07995 0.02853 0.02667 18 O(17) 0.13623 -82.58198 -29.46730 -27.54638 19 O(17) -0.00075 0.45301 0.16165 0.15111 20 H(1) -0.00038 -1.71701 -0.61267 -0.57273 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001043 -0.001510 0.002553 2 Atom 0.005549 -0.004719 -0.000830 3 Atom 0.001576 0.005055 -0.006631 4 Atom 0.001979 -0.000245 -0.001734 5 Atom 0.015432 -0.008103 -0.007329 6 Atom 0.003495 -0.002334 -0.001161 7 Atom 0.002028 -0.005636 0.003607 8 Atom -0.007471 -0.004770 0.012240 9 Atom -0.525055 0.621772 -0.096717 10 Atom -0.057303 0.016512 0.040791 11 Atom 0.004455 0.008017 -0.012473 12 Atom 0.014996 -0.009114 -0.005882 13 Atom 0.008782 -0.006636 -0.002147 14 Atom 0.005659 0.003542 -0.009200 15 Atom 0.015373 -0.007150 -0.008223 16 Atom 0.003509 -0.002027 -0.001482 17 Atom 0.004676 -0.002127 -0.002550 18 Atom -0.068739 0.098132 -0.029394 19 Atom -0.029650 0.050152 -0.020502 20 Atom 0.005602 -0.002004 -0.003597 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003113 0.004360 0.004128 2 Atom 0.004679 0.010074 0.002446 3 Atom 0.009551 0.003916 0.001924 4 Atom 0.002970 0.001671 0.000955 5 Atom 0.000484 0.007282 0.000954 6 Atom -0.000386 0.003936 -0.000432 7 Atom -0.003426 0.011915 -0.005424 8 Atom -0.004048 0.008767 -0.007152 9 Atom -0.176140 -0.110451 0.726273 10 Atom 0.015180 -0.041871 -0.025791 11 Atom 0.006831 -0.001354 0.012181 12 Atom -0.002739 0.006106 -0.000226 13 Atom 0.004958 -0.010514 -0.004489 14 Atom 0.011074 0.002204 0.004292 15 Atom 0.005218 0.004905 0.002645 16 Atom -0.001178 -0.000933 0.000801 17 Atom -0.003422 -0.002850 0.000970 18 Atom 0.003163 -0.012713 0.097368 19 Atom -0.064555 0.032514 -0.077853 20 Atom -0.002957 -0.000676 -0.002878 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.348 -0.838 -0.783 -0.6427 0.7645 -0.0508 1 H(1) Bbb -0.0038 -2.034 -0.726 -0.678 -0.5801 -0.4422 0.6841 Bcc 0.0082 4.382 1.564 1.462 0.5005 0.4691 0.7276 Baa -0.0085 -1.135 -0.405 -0.379 -0.6210 0.3044 0.7223 2 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 -0.0197 0.9151 -0.4027 Bcc 0.0144 1.927 0.687 0.643 0.7836 0.2643 0.5623 Baa -0.0087 -4.650 -1.659 -1.551 -0.5535 0.2740 0.7865 3 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 -0.5311 0.6113 -0.5867 Bcc 0.0138 7.366 2.629 2.457 0.6415 0.7425 0.1928 Baa -0.0025 -1.317 -0.470 -0.439 -0.5640 0.4580 0.6871 4 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 -0.2384 0.7063 -0.6666 Bcc 0.0046 2.464 0.879 0.822 0.7906 0.5398 0.2892 Baa -0.0098 -1.317 -0.470 -0.439 -0.2444 -0.4178 0.8751 5 C(13) Bbb -0.0078 -1.042 -0.372 -0.348 -0.1425 0.9081 0.3937 Bcc 0.0176 2.359 0.842 0.787 0.9591 0.0285 0.2815 Baa -0.0034 -1.834 -0.655 -0.612 -0.4795 0.1687 0.8611 6 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 0.1418 0.9833 -0.1137 Bcc 0.0058 3.083 1.100 1.028 0.8660 -0.0676 0.4955 Baa -0.0097 -1.304 -0.465 -0.435 -0.5744 0.4375 0.6919 7 C(13) Bbb -0.0068 -0.918 -0.327 -0.306 0.5005 0.8565 -0.1262 Bcc 0.0166 2.221 0.793 0.741 0.6478 -0.2738 0.7109 Baa -0.0112 -5.973 -2.131 -1.992 0.9204 0.2977 -0.2535 8 H(1) Bbb -0.0072 -3.859 -1.377 -1.287 -0.1771 0.8954 0.4086 Bcc 0.0184 9.832 3.508 3.280 0.3486 -0.3312 0.8768 Baa -0.5519 -74.054 -26.424 -24.702 0.9692 -0.0070 0.2463 9 C(13) Bbb -0.5475 -73.475 -26.218 -24.509 -0.2112 -0.5385 0.8157 Bcc 1.0994 147.529 52.642 49.210 -0.1269 0.8426 0.5233 Baa -0.0731 -38.995 -13.914 -13.007 0.9413 -0.0640 0.3316 10 H(1) Bbb 0.0011 0.613 0.219 0.205 -0.1034 0.8801 0.4634 Bcc 0.0719 38.382 13.696 12.803 -0.3215 -0.4705 0.8218 Baa -0.0189 -2.536 -0.905 -0.846 0.1805 -0.4432 0.8781 11 C(13) Bbb 0.0025 0.330 0.118 0.110 0.8803 -0.3254 -0.3452 Bcc 0.0164 2.206 0.787 0.736 0.4387 0.8353 0.3314 Baa -0.0095 -5.079 -1.812 -1.694 0.1596 0.9650 -0.2079 12 H(1) Bbb -0.0074 -3.955 -1.411 -1.319 -0.2276 0.2409 0.9435 Bcc 0.0169 9.034 3.223 3.013 0.9606 -0.1033 0.2581 Baa -0.0097 -5.184 -1.850 -1.729 0.2206 0.6733 0.7057 13 H(1) Bbb -0.0073 -3.885 -1.386 -1.296 -0.5337 0.6889 -0.4905 Bcc 0.0170 9.069 3.236 3.025 0.8164 0.2684 -0.5113 Baa -0.0107 -5.691 -2.031 -1.898 0.1357 -0.3819 0.9142 14 H(1) Bbb -0.0059 -3.124 -1.115 -1.042 0.6805 -0.6347 -0.3661 Bcc 0.0165 8.815 3.145 2.940 0.7201 0.6718 0.1738 Baa -0.0104 0.753 0.269 0.251 -0.0302 -0.6012 0.7985 15 O(17) Bbb -0.0072 0.524 0.187 0.175 -0.3000 0.7675 0.5665 Bcc 0.0176 -1.276 -0.455 -0.426 0.9534 0.2224 0.2036 Baa -0.0026 0.191 0.068 0.064 0.0836 0.8490 -0.5218 16 O(17) Bbb -0.0013 0.096 0.034 0.032 0.2779 0.4830 0.8304 Bcc 0.0040 -0.287 -0.102 -0.096 0.9570 -0.2144 -0.1955 Baa -0.0037 -1.981 -0.707 -0.661 0.4675 0.6285 0.6216 17 H(1) Bbb -0.0033 -1.776 -0.634 -0.592 -0.0367 -0.6888 0.7240 Bcc 0.0070 3.757 1.340 1.253 0.8832 -0.3613 -0.2990 Baa -0.0897 6.491 2.316 2.165 0.5184 -0.4004 0.7556 18 O(17) Bbb -0.0611 4.421 1.577 1.475 0.8550 0.2581 -0.4498 Bcc 0.1508 -10.912 -3.894 -3.640 -0.0149 0.8792 0.4761 Baa -0.0745 5.390 1.923 1.798 0.4396 0.6285 0.6416 19 O(17) Bbb -0.0578 4.182 1.492 1.395 0.8010 0.0487 -0.5966 Bcc 0.1323 -9.572 -3.415 -3.193 -0.4063 0.7763 -0.4820 Baa -0.0063 -3.344 -1.193 -1.115 0.2017 0.6403 0.7412 20 H(1) Bbb -0.0004 -0.191 -0.068 -0.064 0.2674 0.6920 -0.6706 Bcc 0.0066 3.535 1.261 1.179 0.9422 -0.3334 0.0316 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9991 -5.3715 0.0008 0.0009 0.0010 10.4238 Low frequencies --- 54.1446 78.5640 93.1588 Diagonal vibrational polarizability: 18.1145608 28.0905387 43.8281108 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 -- 54.1351 78.5393 93.1521 Red. masses -- 2.0362 1.9961 1.7805 Frc consts -- 0.0035 0.0073 0.0091 IR Inten -- 0.3425 0.6905 0.6357 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.01 -0.07 -0.12 0.09 -0.15 0.01 0.07 -0.05 2 6 -0.10 -0.01 -0.04 -0.03 0.04 -0.10 0.05 0.03 -0.03 3 1 -0.08 -0.05 -0.08 0.04 0.01 -0.18 0.10 0.05 -0.06 4 1 -0.12 0.03 -0.01 -0.04 0.04 -0.05 0.06 0.00 0.00 5 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.02 0.00 6 1 -0.04 0.03 0.03 -0.03 0.06 0.03 -0.01 0.02 0.01 7 6 -0.01 -0.05 -0.04 -0.01 0.01 -0.01 0.00 0.04 0.00 8 1 -0.03 -0.06 -0.05 0.03 -0.04 0.00 0.03 0.00 0.02 9 6 0.00 -0.06 -0.05 -0.06 0.03 0.06 -0.04 0.07 0.06 10 1 0.02 -0.24 -0.15 -0.11 0.07 0.06 -0.10 0.20 0.12 11 6 -0.05 0.17 0.12 -0.04 -0.01 0.09 0.01 -0.14 0.04 12 1 0.03 0.04 -0.14 -0.12 0.24 0.50 -0.05 -0.49 -0.33 13 1 -0.05 0.63 0.14 0.10 -0.50 0.11 -0.11 0.24 0.02 14 1 -0.19 0.02 0.52 -0.11 0.19 -0.37 0.25 -0.36 0.46 15 8 0.01 -0.01 0.02 0.03 -0.05 0.01 0.03 -0.02 0.01 16 8 0.07 0.01 0.07 0.10 -0.04 0.12 0.04 -0.03 0.06 17 1 0.12 -0.02 0.02 0.17 -0.06 0.04 0.06 -0.02 0.01 18 8 0.04 -0.04 -0.05 0.00 0.03 -0.07 -0.03 0.06 -0.06 19 8 0.04 -0.02 -0.03 -0.01 -0.01 -0.08 -0.07 -0.01 -0.07 20 1 0.05 0.02 0.00 0.00 0.05 -0.03 -0.05 0.01 -0.03 4 5 6 A A A Frequencies -- 138.9516 183.3866 200.2224 Red. masses -- 5.6428 2.5072 1.4396 Frc consts -- 0.0642 0.0497 0.0340 IR Inten -- 11.0134 7.4351 4.1780 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.13 0.12 0.52 -0.08 0.31 -0.39 -0.04 -0.21 2 6 0.03 -0.04 0.05 0.11 -0.05 0.07 0.07 -0.04 0.04 3 1 -0.07 0.01 0.17 -0.22 -0.01 0.36 0.52 0.14 -0.20 4 1 0.03 -0.02 -0.02 0.16 -0.06 -0.32 0.11 -0.22 0.56 5 6 0.03 0.00 -0.09 -0.04 -0.03 -0.03 -0.01 -0.04 -0.01 6 1 0.08 -0.05 -0.17 -0.01 -0.09 -0.10 -0.05 -0.10 -0.03 7 6 0.04 -0.02 -0.08 -0.07 0.01 0.01 -0.04 0.00 -0.03 8 1 0.06 -0.04 -0.07 -0.06 0.02 0.01 -0.04 0.03 -0.03 9 6 -0.01 -0.04 -0.03 -0.06 0.01 0.00 -0.05 -0.01 -0.03 10 1 -0.08 -0.02 -0.05 -0.04 0.01 0.01 -0.08 0.01 -0.03 11 6 0.00 -0.04 0.11 -0.07 0.02 -0.06 -0.05 -0.02 0.01 12 1 -0.06 -0.01 0.22 -0.04 0.01 -0.10 -0.07 -0.02 0.03 13 1 0.12 -0.09 0.15 -0.13 0.04 -0.07 -0.02 -0.01 0.02 14 1 -0.05 -0.01 0.08 -0.06 0.01 -0.05 -0.06 -0.02 0.02 15 8 -0.03 0.08 -0.12 -0.12 -0.07 -0.08 0.01 -0.01 -0.01 16 8 0.21 0.19 -0.06 0.14 0.02 0.08 0.05 0.02 -0.03 17 1 0.25 -0.03 0.11 0.32 -0.08 -0.10 0.10 0.03 -0.12 18 8 0.06 -0.02 -0.06 -0.03 0.01 0.02 -0.03 -0.01 0.02 19 8 -0.33 -0.11 0.21 0.09 0.09 -0.02 0.03 0.08 0.03 20 1 -0.20 -0.30 0.47 0.05 0.12 -0.10 0.01 0.03 -0.05 7 8 9 A A A Frequencies -- 210.7203 246.3455 269.6480 Red. masses -- 2.9798 3.4737 2.6965 Frc consts -- 0.0780 0.1242 0.1155 IR Inten -- 2.6693 34.9769 1.8185 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.09 -0.26 0.01 -0.04 -0.03 0.12 0.26 -0.05 2 6 -0.04 0.02 -0.08 -0.09 -0.04 -0.08 0.16 0.11 -0.02 3 1 0.22 0.01 -0.30 -0.23 -0.17 -0.05 0.30 0.16 -0.09 4 1 -0.05 -0.02 0.19 -0.14 0.09 -0.21 0.25 -0.05 0.00 5 6 -0.01 -0.01 0.01 0.04 -0.04 -0.01 -0.01 0.06 0.04 6 1 0.11 0.06 -0.05 0.02 0.00 0.03 0.00 0.03 0.01 7 6 0.02 -0.05 0.13 0.00 0.00 0.03 -0.02 0.05 0.06 8 1 0.07 -0.10 0.15 0.04 0.19 0.06 -0.07 0.10 0.04 9 6 0.06 0.07 0.16 0.01 0.01 0.02 0.03 -0.15 -0.10 10 1 0.15 0.23 0.29 0.03 -0.03 0.00 0.11 -0.63 -0.36 11 6 0.05 0.09 -0.11 0.02 -0.01 0.00 0.01 -0.04 0.01 12 1 0.18 0.08 -0.27 0.01 -0.02 -0.01 0.02 0.02 0.06 13 1 -0.18 0.12 -0.18 0.01 -0.01 0.00 0.08 -0.03 0.03 14 1 0.13 0.07 -0.11 0.04 -0.01 0.01 -0.10 -0.01 -0.01 15 8 -0.18 -0.04 -0.08 0.14 0.06 0.04 -0.08 0.04 0.01 16 8 0.06 0.07 0.00 0.13 0.07 -0.07 -0.02 0.06 0.06 17 1 0.15 -0.09 0.03 0.30 0.28 -0.56 0.02 0.03 0.03 18 8 0.02 -0.03 0.04 -0.26 -0.06 0.17 -0.05 0.03 0.05 19 8 0.01 -0.12 -0.01 0.00 -0.03 -0.04 -0.02 -0.14 -0.10 20 1 0.02 -0.06 0.04 -0.11 -0.11 -0.34 -0.03 -0.06 -0.08 10 11 12 A A A Frequencies -- 302.9667 360.7929 396.5113 Red. masses -- 3.1693 3.8849 2.4206 Frc consts -- 0.1714 0.2980 0.2242 IR Inten -- 5.7412 11.0923 12.9029 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.30 0.05 0.02 0.20 -0.09 0.15 0.20 -0.04 2 6 -0.13 -0.05 0.12 -0.01 -0.05 -0.09 0.07 0.01 -0.07 3 1 -0.10 0.01 0.14 -0.04 -0.26 -0.22 0.12 0.04 -0.09 4 1 -0.22 0.06 0.37 0.00 -0.03 -0.28 0.17 -0.14 -0.20 5 6 0.03 0.02 -0.06 -0.04 -0.12 0.18 -0.07 -0.03 0.01 6 1 0.11 0.03 -0.13 -0.06 -0.10 0.21 -0.08 -0.03 0.01 7 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.02 -0.07 -0.11 8 1 0.02 0.15 -0.03 -0.20 -0.10 0.01 -0.11 -0.06 -0.14 9 6 0.13 0.05 -0.08 0.08 0.04 -0.03 0.06 0.05 -0.09 10 1 0.14 -0.18 -0.22 0.17 -0.40 -0.25 -0.04 0.64 0.23 11 6 0.19 -0.03 0.08 0.12 -0.03 0.05 0.11 0.01 0.06 12 1 0.04 -0.08 0.19 0.01 -0.07 0.12 -0.03 -0.03 0.17 13 1 0.35 -0.08 0.13 0.21 -0.08 0.08 0.29 0.00 0.12 14 1 0.21 -0.04 0.09 0.17 -0.03 0.04 0.09 -0.02 0.13 15 8 -0.10 -0.04 -0.13 -0.12 -0.12 0.14 -0.07 0.05 0.04 16 8 -0.02 -0.06 0.10 0.06 0.04 -0.15 -0.07 0.06 0.09 17 1 0.08 -0.11 0.01 0.12 0.02 -0.21 0.05 0.13 -0.17 18 8 -0.09 0.04 0.03 0.03 0.10 -0.09 -0.04 -0.14 -0.01 19 8 -0.01 0.04 -0.05 -0.06 0.15 0.01 0.03 0.00 0.03 20 1 -0.04 0.10 -0.09 -0.04 -0.05 -0.04 0.00 -0.03 -0.06 13 14 15 A A A Frequencies -- 448.7031 483.3794 532.4851 Red. masses -- 1.3332 2.6201 1.1314 Frc consts -- 0.1582 0.3607 0.1890 IR Inten -- 120.7036 3.0328 99.3078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.01 -0.05 0.02 0.06 0.00 0.00 -0.02 2 6 0.00 0.03 0.01 -0.05 0.08 0.06 0.00 -0.02 -0.02 3 1 0.00 0.05 0.03 -0.07 0.11 0.09 -0.01 -0.05 -0.03 4 1 -0.01 0.03 0.05 -0.07 0.11 0.09 -0.01 -0.01 -0.03 5 6 0.00 0.03 -0.01 -0.05 0.05 0.05 0.01 -0.01 0.00 6 1 0.02 0.02 -0.03 -0.12 0.02 0.10 -0.01 -0.08 -0.04 7 6 0.04 -0.02 0.01 -0.04 0.11 -0.01 0.01 0.02 -0.02 8 1 0.06 -0.06 0.02 -0.18 0.19 -0.06 0.01 0.01 -0.02 9 6 0.00 -0.04 0.03 -0.01 -0.02 -0.15 -0.02 0.06 0.01 10 1 0.01 -0.07 0.02 -0.13 0.63 0.19 -0.01 -0.15 -0.11 11 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 0.04 -0.04 -0.10 0.00 0.12 -0.04 -0.04 -0.02 13 1 -0.07 0.02 -0.03 0.17 0.04 0.08 -0.03 -0.03 -0.01 14 1 -0.04 0.01 -0.03 -0.13 -0.02 0.10 0.07 -0.01 -0.02 15 8 -0.01 0.00 -0.02 -0.02 -0.10 0.02 -0.01 0.02 0.00 16 8 -0.06 -0.04 0.05 0.07 -0.06 -0.10 0.00 0.02 0.03 17 1 0.26 0.30 -0.80 0.08 -0.06 -0.11 -0.12 -0.09 0.33 18 8 0.06 0.03 -0.04 0.07 0.08 0.08 0.01 -0.01 0.00 19 8 -0.03 0.02 0.03 0.04 -0.12 0.00 0.03 0.01 0.02 20 1 -0.05 -0.34 -0.17 0.02 -0.38 -0.15 -0.05 -0.76 -0.47 16 17 18 A A A Frequencies -- 538.9266 572.4650 674.3871 Red. masses -- 2.4377 3.9027 3.6885 Frc consts -- 0.4171 0.7536 0.9884 IR Inten -- 8.0120 3.7366 13.1297 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.03 0.06 0.20 0.16 -0.14 0.13 -0.04 2 6 -0.01 0.02 0.01 -0.02 0.28 0.11 0.02 0.09 0.05 3 1 0.00 0.10 0.05 0.02 0.50 0.23 -0.08 -0.31 -0.14 4 1 0.03 -0.05 0.02 0.06 0.12 0.17 -0.17 0.45 0.02 5 6 -0.08 0.01 -0.03 -0.08 0.13 0.02 0.29 0.02 0.18 6 1 -0.13 0.00 0.01 -0.08 0.25 0.10 0.38 0.05 0.11 7 6 -0.06 0.03 -0.06 -0.03 -0.12 -0.01 0.15 0.02 -0.11 8 1 -0.09 0.03 -0.07 0.01 -0.27 0.00 0.05 0.00 -0.15 9 6 -0.06 0.26 0.02 0.04 -0.03 0.08 -0.06 0.08 -0.08 10 1 0.02 -0.51 -0.41 0.13 -0.18 0.02 -0.22 0.01 -0.19 11 6 0.00 0.02 0.01 0.06 0.01 0.01 -0.14 -0.02 -0.02 12 1 -0.20 -0.17 0.00 0.10 0.01 -0.02 -0.18 -0.05 -0.01 13 1 0.01 -0.13 0.00 0.00 -0.01 -0.01 -0.13 -0.02 -0.02 14 1 0.34 -0.02 -0.03 0.09 0.01 -0.02 -0.10 -0.02 -0.01 15 8 0.02 -0.01 0.01 0.02 -0.06 -0.01 -0.12 -0.06 0.02 16 8 0.00 -0.02 -0.02 0.09 -0.08 -0.11 -0.01 0.01 0.00 17 1 0.10 0.10 -0.31 -0.02 -0.15 0.15 0.08 -0.02 -0.11 18 8 0.07 -0.07 0.03 -0.10 -0.17 -0.09 -0.05 -0.12 -0.03 19 8 0.06 -0.12 0.05 -0.02 0.09 0.01 0.01 0.00 0.02 20 1 0.08 0.17 0.22 -0.07 -0.18 -0.21 0.00 0.15 0.05 19 20 21 A A A Frequencies -- 843.7538 907.7443 930.9504 Red. masses -- 2.7064 1.8054 2.8678 Frc consts -- 1.1352 0.8765 1.4644 IR Inten -- 8.9170 4.4656 32.2465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.16 -0.05 -0.07 0.66 0.05 -0.12 -0.21 -0.09 2 6 0.03 0.02 0.04 -0.05 0.01 0.11 0.07 0.00 0.00 3 1 -0.02 -0.28 -0.13 0.13 -0.27 -0.23 -0.13 -0.27 -0.04 4 1 -0.10 0.26 -0.04 0.05 -0.10 -0.27 -0.17 0.41 0.08 5 6 0.06 -0.01 0.08 -0.07 -0.05 0.09 0.03 0.02 -0.02 6 1 0.22 -0.11 -0.16 -0.06 -0.26 -0.07 -0.13 -0.25 -0.06 7 6 -0.20 -0.08 0.18 0.04 0.02 -0.09 -0.16 0.23 0.01 8 1 -0.33 -0.24 0.12 -0.01 0.11 -0.10 -0.20 0.07 -0.02 9 6 -0.01 0.04 -0.08 0.00 -0.02 0.04 -0.03 -0.08 0.06 10 1 0.25 0.08 0.05 -0.17 -0.01 -0.02 -0.18 0.01 0.06 11 6 -0.02 0.01 -0.04 0.04 -0.01 0.04 0.12 -0.01 0.05 12 1 -0.34 -0.12 0.17 0.25 0.08 -0.11 0.46 0.16 -0.14 13 1 0.33 -0.01 0.08 -0.21 -0.01 -0.05 -0.18 0.04 -0.05 14 1 0.02 -0.07 0.14 0.03 0.05 -0.10 0.01 0.08 -0.12 15 8 0.07 0.09 -0.14 0.01 0.08 -0.09 0.01 -0.03 0.01 16 8 0.01 -0.05 0.02 0.03 -0.07 -0.01 -0.02 0.03 0.01 17 1 -0.01 0.02 -0.02 0.00 -0.03 0.00 0.03 0.04 -0.07 18 8 0.02 -0.01 -0.04 0.01 0.02 0.03 -0.04 -0.08 -0.13 19 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.06 -0.05 0.08 20 1 0.00 -0.03 -0.01 0.00 0.03 0.02 0.04 0.01 0.04 22 23 24 A A A Frequencies -- 974.4441 994.3439 1013.1371 Red. masses -- 2.3637 2.5021 6.0552 Frc consts -- 1.3224 1.4575 3.6620 IR Inten -- 8.9496 2.4670 13.5784 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.15 -0.05 -0.05 0.04 -0.02 0.12 -0.47 -0.04 2 6 0.05 0.03 -0.01 0.01 0.01 0.02 0.02 -0.14 -0.11 3 1 -0.09 -0.10 0.01 -0.02 -0.09 -0.03 0.00 0.08 0.07 4 1 -0.10 0.29 0.09 -0.04 0.09 -0.01 0.09 -0.31 0.07 5 6 0.03 0.00 -0.01 -0.02 -0.01 -0.02 0.01 0.13 0.06 6 1 -0.01 -0.09 -0.03 -0.08 -0.12 -0.04 0.10 0.41 0.16 7 6 -0.07 -0.05 -0.04 -0.02 0.09 0.01 0.00 0.16 0.07 8 1 -0.21 0.02 -0.09 0.06 0.06 0.04 -0.05 0.01 0.03 9 6 -0.02 -0.07 -0.02 -0.01 0.08 0.06 0.02 -0.02 -0.04 10 1 -0.16 0.06 0.01 0.07 -0.09 -0.02 -0.09 0.06 -0.03 11 6 0.03 0.10 0.08 0.02 -0.11 -0.07 -0.02 0.02 0.03 12 1 -0.03 -0.18 -0.19 0.19 0.26 0.18 -0.01 -0.04 -0.06 13 1 -0.31 -0.28 -0.06 0.32 0.33 0.05 -0.15 -0.08 -0.02 14 1 0.61 0.08 -0.16 -0.67 -0.06 0.14 0.12 0.03 -0.06 15 8 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.18 0.31 0.08 16 8 -0.02 0.03 0.01 -0.01 0.02 0.00 0.15 -0.29 -0.05 17 1 0.00 0.00 0.02 0.01 0.00 -0.01 -0.08 0.03 -0.05 18 8 0.11 -0.05 0.14 0.11 -0.14 0.10 0.04 -0.14 0.00 19 8 -0.09 0.07 -0.12 -0.09 0.08 -0.12 -0.04 0.04 -0.04 20 1 -0.03 -0.04 0.00 -0.01 -0.05 0.04 -0.02 -0.03 -0.01 25 26 27 A A A Frequencies -- 1025.0260 1049.5405 1123.4077 Red. masses -- 2.2913 1.9316 2.7696 Frc consts -- 1.4184 1.2536 2.0594 IR Inten -- 12.7156 4.8913 5.3756 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.31 0.06 0.15 -0.03 0.08 -0.08 -0.20 -0.09 2 6 -0.06 -0.03 0.05 -0.07 -0.07 -0.04 0.09 -0.12 0.00 3 1 0.10 -0.01 -0.08 0.10 0.24 0.06 -0.05 -0.43 -0.10 4 1 0.07 -0.24 -0.15 0.14 -0.45 -0.01 -0.02 0.07 -0.02 5 6 -0.03 0.00 -0.02 0.03 0.06 0.13 -0.09 0.22 0.14 6 1 -0.09 -0.08 -0.02 0.17 0.40 0.21 -0.28 0.20 0.30 7 6 0.06 0.20 0.10 -0.03 0.02 0.05 0.04 -0.01 -0.11 8 1 0.39 0.09 0.21 -0.36 -0.03 -0.09 0.12 -0.16 -0.08 9 6 0.05 -0.07 -0.03 0.01 0.03 -0.04 -0.08 -0.07 0.10 10 1 0.22 0.05 0.11 -0.20 0.06 -0.11 0.02 -0.11 0.12 11 6 -0.08 0.08 -0.01 0.01 -0.04 0.05 0.04 0.06 -0.09 12 1 -0.44 -0.24 0.02 0.25 0.08 -0.09 -0.22 -0.05 0.11 13 1 0.05 -0.20 0.01 -0.27 0.02 -0.04 0.43 -0.01 0.04 14 1 0.34 -0.03 0.05 -0.08 0.05 -0.12 0.12 -0.07 0.17 15 8 0.03 -0.06 -0.01 0.07 -0.06 -0.11 0.03 -0.04 -0.07 16 8 -0.02 0.04 0.01 -0.04 0.07 0.01 -0.01 0.02 -0.01 17 1 0.03 0.01 -0.04 0.03 0.00 -0.01 0.04 -0.05 0.00 18 8 0.01 -0.12 -0.05 0.01 -0.04 0.00 -0.02 0.01 0.02 19 8 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 20 1 0.01 -0.01 0.05 -0.01 -0.03 -0.02 -0.02 0.02 -0.05 28 29 30 A A A Frequencies -- 1134.2838 1184.4899 1209.4796 Red. masses -- 2.3279 2.0432 2.1334 Frc consts -- 1.7646 1.6890 1.8388 IR Inten -- 2.2188 1.4224 19.2725 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.19 -0.09 -0.15 0.09 -0.07 0.05 -0.32 -0.05 2 6 0.08 -0.01 -0.01 0.06 -0.05 0.06 0.03 0.08 -0.09 3 1 -0.12 -0.21 0.00 0.01 -0.38 -0.13 -0.21 0.23 0.21 4 1 -0.08 0.25 0.06 -0.03 0.14 -0.12 -0.06 0.16 0.29 5 6 -0.11 0.04 0.03 -0.09 0.11 -0.08 -0.10 -0.15 0.15 6 1 -0.24 -0.11 0.04 0.00 0.17 -0.12 -0.26 -0.33 0.19 7 6 0.03 0.00 -0.03 0.05 -0.06 0.13 0.08 0.02 0.05 8 1 -0.19 0.04 -0.12 0.39 -0.28 0.26 0.43 -0.15 0.19 9 6 0.23 0.06 -0.01 -0.03 0.07 -0.14 -0.04 0.01 -0.06 10 1 0.54 0.04 0.10 -0.37 0.13 -0.25 -0.25 0.04 -0.12 11 6 -0.16 -0.08 0.08 0.03 -0.02 0.05 0.02 0.01 0.00 12 1 -0.04 -0.03 -0.03 0.20 0.04 -0.09 0.03 0.00 -0.03 13 1 -0.47 -0.04 -0.02 -0.19 0.04 -0.03 0.02 0.01 0.00 14 1 -0.17 0.01 -0.10 -0.05 0.07 -0.14 0.02 0.02 -0.02 15 8 0.02 0.00 -0.03 0.01 -0.03 0.04 0.03 0.04 -0.09 16 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 17 1 0.01 -0.03 0.01 -0.01 0.02 0.00 0.03 -0.05 0.02 18 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 0.00 0.03 0.02 31 32 33 A A A Frequencies -- 1296.0920 1329.1472 1375.4818 Red. masses -- 1.4283 1.1582 1.2650 Frc consts -- 1.4136 1.2055 1.4101 IR Inten -- 2.8504 4.4432 7.7548 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.03 0.04 -0.03 0.08 -0.02 -0.01 0.13 0.02 2 6 -0.03 -0.01 -0.01 0.03 -0.01 0.02 0.00 -0.01 0.03 3 1 0.06 0.08 -0.01 -0.01 -0.05 0.02 0.09 0.03 -0.02 4 1 0.02 -0.09 -0.03 -0.05 0.13 0.02 -0.05 0.11 -0.08 5 6 0.08 0.03 0.02 0.00 -0.04 0.00 0.08 -0.05 -0.08 6 1 -0.08 -0.08 0.11 -0.05 0.38 0.34 -0.54 0.15 0.64 7 6 -0.10 0.02 -0.08 -0.04 -0.06 0.00 -0.02 0.01 0.02 8 1 0.50 -0.48 0.15 0.25 0.74 0.15 -0.09 -0.29 -0.03 9 6 -0.05 0.01 -0.06 -0.05 0.01 -0.02 0.06 0.00 0.02 10 1 0.54 -0.01 0.17 0.22 0.00 0.08 -0.25 0.01 -0.10 11 6 0.01 -0.03 0.06 0.01 -0.01 0.02 0.01 0.01 -0.02 12 1 0.20 0.03 -0.09 0.09 0.02 -0.04 -0.12 -0.05 0.05 13 1 -0.08 0.05 0.02 -0.01 0.02 0.01 -0.08 -0.05 -0.04 14 1 0.04 0.06 -0.15 0.02 0.02 -0.06 -0.10 -0.01 0.07 15 8 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.02 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.02 -0.01 -0.02 0.01 -0.02 0.01 -0.02 0.04 0.00 18 8 0.00 0.02 0.04 0.01 -0.01 -0.03 0.00 0.01 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1380.6385 1409.3258 1419.8506 Red. masses -- 1.4506 1.2137 1.2858 Frc consts -- 1.6292 1.4203 1.5272 IR Inten -- 12.5229 9.6961 25.1832 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.12 -0.09 0.01 -0.08 0.02 0.08 0.56 -0.04 2 6 0.05 0.00 0.02 -0.01 0.02 0.01 0.01 -0.14 -0.05 3 1 -0.08 -0.02 0.11 0.02 -0.05 -0.06 0.01 0.42 0.32 4 1 -0.05 0.19 -0.01 0.04 -0.06 -0.04 -0.28 0.38 0.20 5 6 -0.08 -0.13 -0.02 0.02 0.01 -0.02 0.00 0.05 0.01 6 1 0.41 0.67 0.03 -0.18 -0.09 0.11 0.00 -0.12 -0.11 7 6 0.02 0.09 -0.03 0.03 -0.01 0.03 0.00 -0.01 0.00 8 1 -0.08 -0.40 -0.11 -0.13 0.01 -0.03 0.03 0.02 0.01 9 6 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 10 1 0.12 -0.02 0.06 -0.03 0.02 -0.02 -0.08 0.00 -0.03 11 6 -0.02 0.00 0.00 -0.11 -0.05 0.00 -0.02 -0.01 -0.01 12 1 0.07 0.07 -0.01 0.32 0.37 0.03 0.03 0.06 0.02 13 1 0.10 0.04 0.03 0.36 0.33 0.16 0.05 0.04 0.02 14 1 0.12 -0.02 -0.02 0.60 -0.07 -0.17 0.09 -0.02 0.00 15 8 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.01 -0.01 0.00 -0.03 0.05 0.01 -0.12 0.17 0.03 18 8 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.04 0.01 -0.07 0.01 -0.01 0.02 -0.07 0.09 -0.11 37 38 39 A A A Frequencies -- 1424.9596 1438.0491 1452.4866 Red. masses -- 1.1226 1.1375 1.6841 Frc consts -- 1.3431 1.3860 2.0933 IR Inten -- 64.8355 19.2867 6.6018 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.14 0.01 0.05 0.00 0.03 -0.06 0.07 -0.04 2 6 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 3 1 -0.02 -0.10 -0.07 0.03 0.00 -0.03 0.01 0.08 0.06 4 1 0.07 -0.10 -0.04 -0.01 0.00 0.02 -0.02 0.05 -0.06 5 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 6 1 0.01 0.01 0.01 0.02 0.00 -0.01 -0.24 -0.16 0.09 7 6 -0.01 0.00 -0.01 -0.04 0.00 -0.01 0.15 0.00 0.08 8 1 0.07 0.05 0.03 0.10 0.03 0.05 -0.49 -0.02 -0.18 9 6 0.01 0.00 0.00 0.04 0.00 0.01 -0.15 0.01 -0.04 10 1 -0.01 0.00 -0.01 -0.13 0.01 -0.05 0.44 -0.03 0.18 11 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 0.04 12 1 -0.02 -0.01 0.01 0.00 0.06 0.06 0.01 -0.21 -0.20 13 1 -0.02 -0.02 -0.01 0.00 0.02 0.00 0.07 0.04 0.04 14 1 -0.03 0.00 0.02 0.06 -0.03 0.04 -0.14 0.14 -0.23 15 8 -0.01 -0.03 -0.02 0.01 0.03 0.02 0.00 0.01 0.00 16 8 0.04 0.00 0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 17 1 -0.38 0.55 0.10 0.38 -0.60 -0.04 0.08 -0.13 0.00 18 8 0.04 0.00 0.00 0.04 0.00 0.00 0.01 -0.02 -0.01 19 8 -0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.01 0.00 0.01 20 1 -0.30 0.37 -0.50 -0.29 0.32 -0.49 -0.15 0.19 -0.23 40 41 42 A A A Frequencies -- 1479.9914 1486.9750 1491.6148 Red. masses -- 1.0844 1.0775 1.0685 Frc consts -- 1.3994 1.4037 1.4007 IR Inten -- 7.5300 4.0193 8.8836 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.21 -0.01 -0.12 0.57 -0.01 0.32 2 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 -0.02 3 1 0.00 0.00 0.00 -0.07 0.09 0.13 0.27 -0.18 -0.37 4 1 0.00 0.00 0.00 0.05 -0.05 -0.16 -0.17 0.20 0.37 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 6 1 0.01 0.01 -0.01 -0.05 -0.07 0.01 0.01 0.08 0.00 7 6 0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.01 0.01 8 1 -0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.07 -0.04 -0.03 9 6 -0.03 -0.02 0.00 -0.05 0.01 -0.04 -0.03 0.00 -0.02 10 1 0.04 0.00 0.03 0.17 -0.01 0.04 0.11 0.00 0.03 11 6 0.06 -0.04 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 12 1 -0.35 0.04 0.55 0.20 0.39 0.26 0.07 0.12 0.07 13 1 -0.42 0.55 -0.14 -0.29 -0.33 -0.13 -0.10 -0.12 -0.04 14 1 0.19 0.03 -0.18 0.14 -0.25 0.53 0.04 -0.08 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.2509 3000.0858 3017.7129 Red. masses -- 1.0528 1.0499 1.0829 Frc consts -- 1.4036 5.5675 5.8100 IR Inten -- 4.8599 13.5024 22.8984 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.37 -0.03 0.00 0.00 0.00 0.02 0.00 -0.03 2 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.51 -0.36 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 4 1 0.15 -0.35 0.54 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.01 0.05 0.00 0.00 0.00 -0.05 0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.08 8 1 -0.04 -0.03 -0.01 -0.02 0.00 0.04 -0.37 -0.04 0.92 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 12 1 0.01 0.02 0.01 0.15 -0.18 0.12 -0.01 0.01 0.00 13 1 -0.02 -0.01 -0.01 0.09 0.00 -0.31 0.00 0.00 0.00 14 1 0.00 -0.01 0.02 0.13 0.82 0.36 -0.01 -0.04 -0.02 15 8 0.00 0.00 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 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.5509 3069.2163 3071.9301 Red. masses -- 1.0354 1.0831 1.0851 Frc consts -- 5.7255 6.0116 6.0330 IR Inten -- 11.8154 16.7824 15.2374 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.02 0.53 -0.01 0.00 0.01 0.02 0.00 -0.02 2 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.33 0.28 -0.42 -0.01 0.01 -0.01 -0.07 0.05 -0.09 4 1 0.46 0.24 0.05 0.01 0.01 0.00 -0.03 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.05 6 1 -0.02 0.02 -0.03 -0.03 0.02 -0.03 0.62 -0.42 0.64 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 0.00 0.03 0.00 0.00 0.01 -0.03 -0.01 0.08 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 -0.05 -0.06 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.23 0.25 -0.22 -0.01 0.01 -0.01 13 1 0.01 0.00 -0.02 -0.24 -0.05 0.79 -0.01 0.00 0.03 14 1 0.00 -0.01 0.00 0.07 0.35 0.14 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.8760 3140.3237 3150.7105 Red. masses -- 1.1001 1.1018 1.1032 Frc consts -- 6.3252 6.4017 6.4524 IR Inten -- 17.6168 13.7626 16.6752 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.35 0.04 0.62 0.15 -0.02 -0.30 2 6 0.00 0.00 0.00 0.00 0.02 -0.09 -0.09 -0.02 0.00 3 1 0.00 0.00 0.00 0.38 -0.32 0.46 0.20 -0.19 0.27 4 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.75 0.40 0.08 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.06 -0.05 0.06 0.05 -0.03 0.04 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 -0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.05 0.09 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.03 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.51 0.56 -0.43 -0.01 0.01 -0.01 0.00 0.00 0.00 13 1 0.14 0.01 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3197.5417 3755.9199 3787.1559 Red. masses -- 1.0880 1.0678 1.0676 Frc consts -- 6.5541 8.8753 9.0216 IR Inten -- 6.8231 44.7851 49.1484 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 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 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 -0.48 0.80 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.03 0.03 17 1 0.00 0.00 0.00 0.12 0.08 0.07 -0.72 -0.48 -0.46 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.06 0.01 -0.02 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.90 -0.15 0.37 -0.14 -0.03 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1017.502671330.677961806.50304 X 0.99949 -0.01520 0.02820 Y 0.01393 0.99891 0.04462 Z -0.02885 -0.04420 0.99861 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08512 0.06509 0.04795 Rotational constants (GHZ): 1.77370 1.35626 0.99902 Zero-point vibrational energy 430914.1 (Joules/Mol) 102.99093 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.89 113.00 134.02 199.92 263.85 (Kelvin) 288.07 303.18 354.44 387.96 435.90 519.10 570.49 645.58 695.47 766.13 775.39 823.65 970.29 1213.97 1306.04 1339.43 1402.01 1430.64 1457.68 1474.78 1510.05 1616.33 1631.98 1704.21 1740.17 1864.78 1912.34 1979.01 1986.43 2027.70 2042.85 2050.20 2069.03 2089.80 2129.37 2139.42 2146.10 2164.28 4316.45 4341.81 4407.76 4415.91 4419.82 4494.56 4518.22 4533.16 4600.54 5403.92 5448.87 Zero-point correction= 0.164126 (Hartree/Particle) Thermal correction to Energy= 0.175407 Thermal correction to Enthalpy= 0.176351 Thermal correction to Gibbs Free Energy= 0.126762 Sum of electronic and zero-point Energies= -497.674958 Sum of electronic and thermal Energies= -497.663678 Sum of electronic and thermal Enthalpies= -497.662734 Sum of electronic and thermal Free Energies= -497.712323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.069 40.044 104.369 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.282 Vibrational 108.292 34.083 33.095 Vibration 1 0.596 1.976 4.660 Vibration 2 0.600 1.964 3.927 Vibration 3 0.602 1.954 3.593 Vibration 4 0.615 1.914 2.818 Vibration 5 0.631 1.862 2.294 Vibration 6 0.638 1.840 2.131 Vibration 7 0.643 1.824 2.037 Vibration 8 0.661 1.769 1.757 Vibration 9 0.674 1.729 1.598 Vibration 10 0.694 1.668 1.400 Vibration 11 0.735 1.553 1.119 Vibration 12 0.763 1.478 0.976 Vibration 13 0.808 1.364 0.800 Vibration 14 0.840 1.287 0.701 Vibration 15 0.887 1.178 0.582 Vibration 16 0.894 1.164 0.568 Vibration 17 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.494017D-58 -58.306258 -134.255121 Total V=0 0.153649D+18 17.186530 39.573447 Vib (Bot) 0.715103D-72 -72.145631 -166.121455 Vib (Bot) 1 0.381706D+01 0.581728 1.339479 Vib (Bot) 2 0.262276D+01 0.418759 0.964228 Vib (Bot) 3 0.220597D+01 0.343599 0.791166 Vib (Bot) 4 0.146377D+01 0.165472 0.381014 Vib (Bot) 5 0.109394D+01 0.038994 0.089787 Vib (Bot) 6 0.995785D+00 -0.001834 -0.004224 Vib (Bot) 7 0.942287D+00 -0.025817 -0.059446 Vib (Bot) 8 0.793632D+00 -0.100381 -0.231136 Vib (Bot) 9 0.716847D+00 -0.144574 -0.332894 Vib (Bot) 10 0.626663D+00 -0.202966 -0.467346 Vib (Bot) 11 0.507753D+00 -0.294347 -0.677759 Vib (Bot) 12 0.450656D+00 -0.346155 -0.797050 Vib (Bot) 13 0.382586D+00 -0.417271 -0.960801 Vib (Bot) 14 0.344990D+00 -0.462193 -1.064239 Vib (Bot) 15 0.299649D+00 -0.523387 -1.205144 Vib (Bot) 16 0.294281D+00 -0.531238 -1.223221 Vib (Bot) 17 0.268192D+00 -0.571554 -1.316053 Vib (V=0) 0.222411D+04 3.347157 7.707113 Vib (V=0) 1 0.434966D+01 0.638456 1.470099 Vib (V=0) 2 0.317000D+01 0.501059 1.153730 Vib (V=0) 3 0.276192D+01 0.441211 1.015927 Vib (V=0) 4 0.204681D+01 0.311077 0.716282 Vib (V=0) 5 0.170279D+01 0.231161 0.532269 Vib (V=0) 6 0.161427D+01 0.207975 0.478880 Vib (V=0) 7 0.156673D+01 0.194993 0.448988 Vib (V=0) 8 0.143800D+01 0.157760 0.363256 Vib (V=0) 9 0.137400D+01 0.137985 0.317723 Vib (V=0) 10 0.130169D+01 0.114508 0.263663 Vib (V=0) 11 0.121261D+01 0.083721 0.192775 Vib (V=0) 12 0.117312D+01 0.069343 0.159667 Vib (V=0) 13 0.112958D+01 0.052917 0.121847 Vib (V=0) 14 0.110747D+01 0.044331 0.102077 Vib (V=0) 15 0.108291D+01 0.034594 0.079656 Vib (V=0) 16 0.108017D+01 0.033493 0.077122 Vib (V=0) 17 0.106739D+01 0.028322 0.065213 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.559848D+06 5.748070 13.235420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002413 0.000001432 0.000003902 2 6 0.000007667 0.000007299 -0.000005978 3 1 0.000000997 -0.000001520 0.000004281 4 1 -0.000000625 -0.000000804 0.000000634 5 6 -0.000020406 -0.000023401 -0.000012401 6 1 0.000002995 0.000000487 0.000004493 7 6 -0.000004936 0.000090705 -0.000007272 8 1 -0.000000628 -0.000009921 0.000003291 9 6 0.000013333 -0.000014132 -0.000007503 10 1 -0.000002671 0.000001736 -0.000000558 11 6 -0.000005710 -0.000001523 0.000001705 12 1 -0.000000285 0.000000950 -0.000000361 13 1 -0.000000688 0.000002002 -0.000001080 14 1 0.000000606 0.000002143 -0.000001085 15 8 0.000011935 -0.000017779 0.000013019 16 8 -0.000008062 0.000018294 -0.000002903 17 1 -0.000000601 -0.000000439 -0.000001637 18 8 0.000024607 -0.000062749 -0.000001241 19 8 -0.000008728 0.000007133 0.000012521 20 1 -0.000006387 0.000000086 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090705 RMS 0.000016412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057419 RMS 0.000007690 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 --- 0.00044 0.00163 0.00181 0.00595 0.00721 Eigenvalues --- 0.01125 0.01365 0.02522 0.03938 0.04136 Eigenvalues --- 0.04426 0.04511 0.05052 0.05479 0.05659 Eigenvalues --- 0.05815 0.06295 0.07000 0.07656 0.11020 Eigenvalues --- 0.12022 0.12399 0.13202 0.13331 0.13899 Eigenvalues --- 0.14873 0.16219 0.17469 0.18348 0.19257 Eigenvalues --- 0.19769 0.20422 0.22263 0.25580 0.28484 Eigenvalues --- 0.29337 0.31190 0.31521 0.32130 0.33157 Eigenvalues --- 0.33727 0.33994 0.34260 0.34453 0.34526 Eigenvalues --- 0.35005 0.35234 0.35501 0.36195 0.36937 Eigenvalues --- 0.43875 0.50585 0.51444 0.51765 Angle between quadratic step and forces= 75.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033630 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R2 2.05856 0.00000 0.00000 -0.00001 -0.00001 2.05855 R3 2.05575 0.00000 0.00000 0.00001 0.00001 2.05576 R4 2.86558 -0.00001 0.00000 -0.00003 -0.00003 2.86556 R5 2.06307 0.00000 0.00000 0.00001 0.00001 2.06307 R6 2.89718 0.00002 0.00000 0.00011 0.00011 2.89729 R7 2.68893 -0.00001 0.00000 -0.00005 -0.00005 2.68888 R8 2.07226 0.00000 0.00000 0.00002 0.00002 2.07228 R9 2.80257 0.00001 0.00000 0.00009 0.00009 2.80266 R10 2.72805 -0.00006 0.00000 -0.00032 -0.00032 2.72773 R11 2.04467 0.00000 0.00000 0.00001 0.00001 2.04467 R12 2.79886 0.00000 0.00000 -0.00002 -0.00002 2.79885 R13 2.05861 0.00000 0.00000 0.00001 0.00001 2.05862 R14 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R15 2.07339 0.00000 0.00000 0.00001 0.00001 2.07340 R16 2.69382 0.00002 0.00000 0.00008 0.00008 2.69389 R17 1.82455 0.00000 0.00000 0.00000 0.00000 1.82454 R18 2.69303 0.00002 0.00000 0.00008 0.00008 2.69312 R19 1.82770 0.00001 0.00000 0.00001 0.00001 1.82771 A1 1.88945 0.00000 0.00000 0.00002 0.00002 1.88946 A2 1.89789 0.00000 0.00000 -0.00004 -0.00004 1.89784 A3 1.91613 0.00000 0.00000 -0.00006 -0.00006 1.91607 A4 1.89841 0.00000 0.00000 0.00001 0.00001 1.89842 A5 1.93752 0.00001 0.00000 0.00010 0.00010 1.93762 A6 1.92364 0.00000 0.00000 -0.00003 -0.00003 1.92361 A7 1.91101 0.00000 0.00000 -0.00005 -0.00005 1.91096 A8 1.95324 0.00000 0.00000 -0.00004 -0.00004 1.95320 A9 1.84840 0.00000 0.00000 0.00006 0.00006 1.84846 A10 1.90338 0.00000 0.00000 -0.00003 -0.00003 1.90334 A11 1.88780 0.00000 0.00000 0.00004 0.00004 1.88784 A12 1.95822 0.00000 0.00000 0.00002 0.00002 1.95825 A13 1.88837 0.00000 0.00000 -0.00011 -0.00011 1.88826 A14 1.98868 -0.00001 0.00000 -0.00012 -0.00012 1.98856 A15 1.95106 0.00001 0.00000 0.00011 0.00011 1.95118 A16 1.93301 0.00000 0.00000 -0.00005 -0.00005 1.93296 A17 1.87039 0.00000 0.00000 0.00018 0.00018 1.87057 A18 1.82904 0.00000 0.00000 0.00000 0.00000 1.82904 A19 2.05868 0.00000 0.00000 -0.00004 -0.00005 2.05863 A20 2.11321 0.00000 0.00000 -0.00002 -0.00002 2.11318 A21 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A22 1.94967 0.00000 0.00000 0.00000 0.00000 1.94967 A23 1.94447 0.00000 0.00000 0.00000 0.00000 1.94447 A24 1.93871 0.00000 0.00000 0.00001 0.00001 1.93872 A25 1.89798 0.00000 0.00000 0.00001 0.00001 1.89799 A26 1.87225 0.00000 0.00000 -0.00003 -0.00003 1.87222 A27 1.85685 0.00000 0.00000 0.00000 0.00000 1.85685 A28 1.90649 0.00000 0.00000 -0.00002 -0.00002 1.90647 A29 1.77227 0.00000 0.00000 -0.00001 -0.00001 1.77227 A30 1.90758 0.00000 0.00000 0.00001 0.00001 1.90759 A31 1.77218 0.00000 0.00000 -0.00003 -0.00003 1.77216 D1 -1.14687 0.00000 0.00000 0.00088 0.00088 -1.14599 D2 0.96573 0.00000 0.00000 0.00079 0.00079 0.96652 D3 3.10467 0.00000 0.00000 0.00083 0.00083 3.10550 D4 3.04787 0.00000 0.00000 0.00084 0.00084 3.04870 D5 -1.12271 0.00000 0.00000 0.00074 0.00074 -1.12197 D6 1.01622 0.00000 0.00000 0.00078 0.00078 1.01701 D7 0.94330 0.00000 0.00000 0.00078 0.00078 0.94408 D8 3.05591 0.00000 0.00000 0.00068 0.00068 3.05659 D9 -1.08834 0.00000 0.00000 0.00073 0.00073 -1.08762 D10 -1.12421 0.00001 0.00000 0.00030 0.00030 -1.12392 D11 1.03382 0.00000 0.00000 0.00007 0.00007 1.03389 D12 3.10347 0.00000 0.00000 0.00008 0.00008 3.10354 D13 0.99281 0.00000 0.00000 0.00019 0.00019 0.99300 D14 -3.13234 0.00000 0.00000 -0.00003 -0.00003 -3.13238 D15 -1.06270 0.00000 0.00000 -0.00003 -0.00003 -1.06273 D16 3.08390 0.00000 0.00000 0.00023 0.00023 3.08413 D17 -1.04125 0.00000 0.00000 0.00001 0.00001 -1.04124 D18 1.02840 0.00000 0.00000 0.00001 0.00001 1.02840 D19 2.82291 0.00000 0.00000 0.00016 0.00016 2.82306 D20 0.77563 0.00000 0.00000 0.00016 0.00016 0.77579 D21 -1.32452 0.00000 0.00000 0.00017 0.00017 -1.32435 D22 0.50249 0.00000 0.00000 0.00019 0.00019 0.50268 D23 -2.84549 0.00000 0.00000 -0.00011 -0.00011 -2.84560 D24 2.63617 0.00000 0.00000 -0.00007 -0.00007 2.63609 D25 -0.71181 -0.00001 0.00000 -0.00037 -0.00037 -0.71219 D26 -1.63558 0.00000 0.00000 0.00012 0.00012 -1.63546 D27 1.29963 0.00000 0.00000 -0.00018 -0.00018 1.29945 D28 1.11131 0.00000 0.00000 -0.00015 -0.00015 1.11116 D29 -0.95494 0.00000 0.00000 -0.00020 -0.00020 -0.95514 D30 -3.00956 -0.00001 0.00000 -0.00023 -0.00023 -3.00979 D31 2.82751 0.00000 0.00000 -0.00023 -0.00023 2.82728 D32 0.70090 0.00000 0.00000 -0.00025 -0.00025 0.70065 D33 -1.36595 0.00000 0.00000 -0.00026 -0.00026 -1.36621 D34 -0.52444 0.00000 0.00000 -0.00055 -0.00055 -0.52498 D35 -2.65105 0.00000 0.00000 -0.00056 -0.00056 -2.65162 D36 1.56528 0.00000 0.00000 -0.00057 -0.00057 1.56471 D37 1.57787 0.00000 0.00000 0.00022 0.00022 1.57809 D38 -1.59576 0.00000 0.00000 0.00000 0.00000 -1.59576 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.408025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5331 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4831 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4436 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.082 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4255 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9655 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4251 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2574 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7408 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7861 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7708 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0119 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2165 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4929 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9124 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.9053 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0554 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.163 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.198 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1954 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.943 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.7878 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7531 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.1653 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.7963 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.9535 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0777 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.9018 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.7077 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.4098 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.0798 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7461 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.272 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.3898 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.2338 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.5438 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.296 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.5387 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.7111 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.3324 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 177.8843 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.6299 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.3266 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 58.2253 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 54.0472 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.0907 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -62.3575 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -64.4127 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.2335 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 177.8155 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 56.8837 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -179.4701 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.8881 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 176.6945 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -59.6593 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 58.9228 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 161.7407 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 44.4404 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -75.8894 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 28.7906 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -163.0344 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 151.0412 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -40.7838 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -93.7117 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 74.4632 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 63.6733 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -54.714 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -172.4352 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 162.0046 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 40.1586 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -78.2632 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -30.0481 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -151.8942 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 89.684 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 90.4056 -DE/DX = 0.0 ! ! 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 2 days 15 hours 54 minutes 16.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 16:54:26 2017.