Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204128/Gau-55945.inp" -scrdir="/scratch/8204128/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 55950. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p755.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 0.18511 2.77833 -0.10188 6 -0.72937 2.20131 0.07353 1 -0.90028 2.1389 1.15232 1 -1.57124 2.73523 -0.37873 6 -0.61682 0.80778 -0.54097 1 -0.46652 0.87765 -1.62737 6 0.53906 -0.0237 0.04968 1 0.42147 -0.13044 1.13627 6 1.88072 0.54349 -0.27282 1 1.99496 1.0794 -1.21354 6 3.10222 0.15834 0.4893 1 3.54112 -0.77476 0.09656 1 2.88027 -0.02063 1.54878 1 3.87854 0.92981 0.42002 8 -1.86846 0.1012 -0.49064 8 -2.23927 -0.11016 0.90143 1 -1.8118 -0.98044 1.05689 8 0.58284 -1.36882 -0.51193 8 -0.48603 -2.19228 0.07452 1 -1.11908 -2.19589 -0.66866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 estimate D2E/DX2 ! ! R2 R(2,3) 1.094 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.099 estimate D2E/DX2 ! ! R6 R(5,7) 1.5415 estimate D2E/DX2 ! ! R7 R(5,15) 1.4382 estimate D2E/DX2 ! ! R8 R(7,8) 1.0981 estimate D2E/DX2 ! ! R9 R(7,9) 1.4919 estimate D2E/DX2 ! ! R10 R(7,18) 1.4583 estimate D2E/DX2 ! ! R11 R(9,10) 1.0887 estimate D2E/DX2 ! ! R12 R(9,11) 1.4904 estimate D2E/DX2 ! ! R13 R(11,12) 1.1034 estimate D2E/DX2 ! ! R14 R(11,13) 1.0972 estimate D2E/DX2 ! ! R15 R(11,14) 1.0967 estimate D2E/DX2 ! ! R16 R(15,16) 1.456 estimate D2E/DX2 ! ! R17 R(16,17) 0.982 estimate D2E/DX2 ! ! R18 R(18,19) 1.4712 estimate D2E/DX2 ! ! R19 R(19,20) 0.9763 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5642 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5982 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7749 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3654 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.869 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6026 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.4777 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.1585 estimate D2E/DX2 ! ! A9 A(2,5,15) 111.7207 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.0906 estimate D2E/DX2 ! ! A11 A(6,5,15) 100.653 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.9727 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.5651 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.7325 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.8682 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.3128 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.1348 estimate D2E/DX2 ! ! A18 A(9,7,18) 103.9116 estimate D2E/DX2 ! ! A19 A(7,9,10) 117.9245 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.8888 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.886 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.2553 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.724 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.4747 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.6324 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.9077 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.6001 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.0512 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.7382 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.9347 estimate D2E/DX2 ! ! A31 A(18,19,20) 99.7725 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.5946 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.7547 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -171.7672 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.8054 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.8453 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 67.6328 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.2203 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.4305 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -51.9523 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 58.0529 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -65.9471 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 177.3707 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -179.262 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 56.738 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -59.9442 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -69.2931 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 166.7069 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 50.0246 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.5 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 179.2342 estimate D2E/DX2 ! ! D21 D(7,5,15,16) 64.6135 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -30.9503 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 162.2262 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -155.0893 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 38.0872 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 90.3701 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -76.4533 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -75.5892 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 45.7315 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 162.5144 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 84.3167 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -34.7343 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -156.45 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -82.3844 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 158.5646 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 36.8489 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -90.424 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 103.6886 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 0.185105 2.778330 -0.101884 2 6 0 -0.729371 2.201311 0.073532 3 1 0 -0.900278 2.138896 1.152318 4 1 0 -1.571239 2.735232 -0.378733 5 6 0 -0.616820 0.807776 -0.540971 6 1 0 -0.466516 0.877649 -1.627369 7 6 0 0.539058 -0.023701 0.049681 8 1 0 0.421470 -0.130440 1.136267 9 6 0 1.880716 0.543488 -0.272818 10 1 0 1.994958 1.079405 -1.213541 11 6 0 3.102224 0.158339 0.489298 12 1 0 3.541119 -0.774756 0.096557 13 1 0 2.880265 -0.020629 1.548780 14 1 0 3.878544 0.929813 0.420018 15 8 0 -1.868463 0.101204 -0.490639 16 8 0 -2.239267 -0.110159 0.901430 17 1 0 -1.811803 -0.980443 1.056885 18 8 0 0.582839 -1.368819 -0.511929 19 8 0 -0.486033 -2.192282 0.074516 20 1 0 -1.119081 -2.195892 -0.668656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095440 0.000000 3 H 1.777626 1.094022 0.000000 4 H 1.778552 1.094695 1.774802 0.000000 5 C 2.172318 1.527161 2.172431 2.156925 0.000000 6 H 2.522757 2.171230 3.083108 2.496021 1.098970 7 C 2.828362 2.561281 2.822113 3.499800 1.541518 8 H 3.170147 2.809075 2.626245 3.805022 2.184359 9 C 2.810486 3.111413 3.508599 4.090349 2.525755 10 H 2.719870 3.215151 3.886155 4.019506 2.710630 11 C 3.965278 4.362077 4.514668 5.406950 3.913376 12 H 4.891485 5.205246 5.415718 6.219495 4.494364 13 H 4.221700 4.488078 4.371869 5.579065 4.157273 14 H 4.163038 4.792665 4.983501 5.796350 4.598553 15 O 3.396362 2.454846 2.790856 2.653105 1.438189 16 O 3.902254 2.882377 2.629465 3.190819 2.357002 17 H 4.411209 3.501743 3.251194 3.990628 2.679339 18 O 4.186308 3.848440 4.156130 4.636920 2.485476 19 O 5.018817 4.400327 4.482450 5.065916 3.065335 20 H 5.173492 4.476395 4.706826 4.960291 3.048047 6 7 8 9 10 6 H 0.000000 7 C 2.153162 0.000000 8 H 3.072856 1.098130 0.000000 9 C 2.730562 1.491896 2.137545 0.000000 10 H 2.504159 2.220860 3.075904 1.088677 0.000000 11 C 4.211127 2.606956 2.772797 1.490383 2.230260 12 H 4.665137 3.094940 3.350873 2.152009 2.746795 13 H 4.700614 2.780028 2.495576 2.153032 3.102299 14 H 4.803547 3.492636 3.686260 2.149555 2.497757 15 O 1.964810 2.470568 2.818559 3.781455 4.050369 16 O 3.242412 2.907239 2.671157 4.333633 4.880249 17 H 3.530938 2.730634 2.390882 4.210127 4.887662 18 O 2.718818 1.458309 2.067891 2.323484 2.912068 19 O 3.510167 2.398786 2.490395 3.634086 4.303294 20 H 3.285061 2.825570 3.145971 4.081626 4.552110 11 12 13 14 15 11 C 0.000000 12 H 1.103422 0.000000 13 H 1.097177 1.764763 0.000000 14 H 1.096652 1.767495 1.781574 0.000000 15 O 5.066682 5.511414 5.169574 5.877413 0.000000 16 O 5.364091 5.873872 5.161074 6.224220 1.456031 17 H 5.076085 5.442271 4.814427 6.036118 1.888915 18 O 3.111586 3.078082 3.367834 4.124792 2.858374 19 O 4.309646 4.269405 4.268664 5.377395 2.736894 20 H 4.970179 4.931799 5.063947 5.994289 2.422790 16 17 18 19 20 16 O 0.000000 17 H 0.981981 0.000000 18 O 3.397954 2.889000 0.000000 19 O 2.844794 2.047259 1.471223 0.000000 20 H 2.840822 2.221412 1.898722 0.976252 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 0.185104 2.778330 -0.101884 2 6 0 -0.729372 2.201311 0.073532 3 1 0 -0.900279 2.138896 1.152318 4 1 0 -1.571240 2.735232 -0.378733 5 6 0 -0.616820 0.807776 -0.540971 6 1 0 -0.466516 0.877649 -1.627369 7 6 0 0.539058 -0.023701 0.049681 8 1 0 0.421470 -0.130440 1.136267 9 6 0 1.880716 0.543489 -0.272818 10 1 0 1.994958 1.079406 -1.213541 11 6 0 3.102224 0.158340 0.489298 12 1 0 3.541119 -0.774755 0.096557 13 1 0 2.880265 -0.020628 1.548780 14 1 0 3.878544 0.929814 0.420018 15 8 0 -1.868463 0.101204 -0.490639 16 8 0 -2.239267 -0.110160 0.901430 17 1 0 -1.811803 -0.980443 1.056885 18 8 0 0.582839 -1.368819 -0.511929 19 8 0 -0.486032 -2.192282 0.074516 20 1 0 -1.119080 -2.195892 -0.668656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0585995 1.2467282 0.8839560 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 505.3644232245 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 = 505.3525886229 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-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) = -497.836229735 A.U. after 17 cycles NFock= 17 Conv=0.53D-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 -- -19.32322 -19.32032 -19.31650 -19.30472 -10.35741 Alpha occ. eigenvalues -- -10.35490 -10.32167 -10.29521 -10.28466 -1.22939 Alpha occ. eigenvalues -- -1.21278 -1.03682 -1.00927 -0.89984 -0.85594 Alpha occ. eigenvalues -- -0.79003 -0.71780 -0.68295 -0.63474 -0.60997 Alpha occ. eigenvalues -- -0.58834 -0.57594 -0.56272 -0.53091 -0.51300 Alpha occ. eigenvalues -- -0.50876 -0.50400 -0.48848 -0.47917 -0.47223 Alpha occ. eigenvalues -- -0.44867 -0.43819 -0.40599 -0.38910 -0.38043 Alpha occ. eigenvalues -- -0.35344 -0.30321 Alpha virt. eigenvalues -- 0.02768 0.03476 0.03781 0.03936 0.05105 Alpha virt. eigenvalues -- 0.05328 0.05586 0.06178 0.06585 0.07588 Alpha virt. eigenvalues -- 0.07919 0.08504 0.09184 0.10424 0.11033 Alpha virt. eigenvalues -- 0.11163 0.11373 0.11853 0.11859 0.12333 Alpha virt. eigenvalues -- 0.12859 0.13776 0.14132 0.14687 0.14985 Alpha virt. eigenvalues -- 0.15358 0.15789 0.16198 0.17061 0.18026 Alpha virt. eigenvalues -- 0.18170 0.18361 0.19534 0.19905 0.20449 Alpha virt. eigenvalues -- 0.21173 0.21538 0.22020 0.22186 0.22896 Alpha virt. eigenvalues -- 0.23103 0.23759 0.23803 0.24642 0.25106 Alpha virt. eigenvalues -- 0.25917 0.26445 0.27129 0.27339 0.27863 Alpha virt. eigenvalues -- 0.28338 0.28645 0.29293 0.29567 0.30080 Alpha virt. eigenvalues -- 0.30636 0.30976 0.31665 0.32206 0.32723 Alpha virt. eigenvalues -- 0.33688 0.33758 0.34646 0.35188 0.35288 Alpha virt. eigenvalues -- 0.35552 0.36174 0.37056 0.37214 0.37548 Alpha virt. eigenvalues -- 0.38582 0.39079 0.39248 0.39638 0.39953 Alpha virt. eigenvalues -- 0.40305 0.40741 0.41251 0.42153 0.42541 Alpha virt. eigenvalues -- 0.43002 0.43260 0.43918 0.44003 0.44678 Alpha virt. eigenvalues -- 0.45421 0.45959 0.46001 0.46182 0.46859 Alpha virt. eigenvalues -- 0.47554 0.48230 0.48336 0.48555 0.49333 Alpha virt. eigenvalues -- 0.50005 0.50384 0.51285 0.51538 0.52058 Alpha virt. eigenvalues -- 0.52366 0.53424 0.54027 0.54628 0.54721 Alpha virt. eigenvalues -- 0.55311 0.55557 0.56600 0.57049 0.57339 Alpha virt. eigenvalues -- 0.58200 0.58666 0.60012 0.60130 0.60324 Alpha virt. eigenvalues -- 0.61138 0.61840 0.62844 0.64395 0.64630 Alpha virt. eigenvalues -- 0.65146 0.65457 0.66552 0.67381 0.68563 Alpha virt. eigenvalues -- 0.69092 0.69944 0.70069 0.71760 0.73076 Alpha virt. eigenvalues -- 0.73639 0.73953 0.74323 0.74935 0.76197 Alpha virt. eigenvalues -- 0.76851 0.77661 0.78317 0.78842 0.79263 Alpha virt. eigenvalues -- 0.80077 0.80796 0.82467 0.82540 0.83038 Alpha virt. eigenvalues -- 0.83307 0.84423 0.84479 0.85733 0.86193 Alpha virt. eigenvalues -- 0.86587 0.87235 0.87985 0.88367 0.89333 Alpha virt. eigenvalues -- 0.89903 0.90320 0.90488 0.91348 0.92424 Alpha virt. eigenvalues -- 0.92619 0.92997 0.94225 0.94972 0.95327 Alpha virt. eigenvalues -- 0.96377 0.96812 0.97043 0.97356 0.98001 Alpha virt. eigenvalues -- 0.99256 0.99630 0.99780 1.01022 1.01574 Alpha virt. eigenvalues -- 1.02469 1.02863 1.03034 1.03600 1.04270 Alpha virt. eigenvalues -- 1.04960 1.05481 1.05785 1.06218 1.07665 Alpha virt. eigenvalues -- 1.08415 1.09146 1.09702 1.10072 1.10215 Alpha virt. eigenvalues -- 1.11150 1.11701 1.12230 1.13350 1.13488 Alpha virt. eigenvalues -- 1.14653 1.15051 1.15281 1.16924 1.17401 Alpha virt. eigenvalues -- 1.18582 1.19591 1.20572 1.20643 1.21067 Alpha virt. eigenvalues -- 1.21639 1.22256 1.23170 1.24332 1.24436 Alpha virt. eigenvalues -- 1.25404 1.26006 1.26728 1.28446 1.28900 Alpha virt. eigenvalues -- 1.29191 1.30462 1.31476 1.32371 1.32927 Alpha virt. eigenvalues -- 1.33421 1.33907 1.34284 1.34903 1.35933 Alpha virt. eigenvalues -- 1.36695 1.37336 1.38616 1.39580 1.39735 Alpha virt. eigenvalues -- 1.40063 1.41786 1.42972 1.43571 1.44923 Alpha virt. eigenvalues -- 1.45324 1.46156 1.46653 1.47308 1.49041 Alpha virt. eigenvalues -- 1.49811 1.50660 1.51173 1.53147 1.53483 Alpha virt. eigenvalues -- 1.53814 1.54443 1.55171 1.55489 1.55927 Alpha virt. eigenvalues -- 1.56462 1.57602 1.59048 1.59168 1.59579 Alpha virt. eigenvalues -- 1.60016 1.60367 1.60859 1.61116 1.63321 Alpha virt. eigenvalues -- 1.64461 1.64884 1.65842 1.66151 1.68114 Alpha virt. eigenvalues -- 1.68889 1.68970 1.69816 1.70553 1.70870 Alpha virt. eigenvalues -- 1.72127 1.73424 1.73881 1.74097 1.75069 Alpha virt. eigenvalues -- 1.75705 1.76027 1.76757 1.77093 1.78426 Alpha virt. eigenvalues -- 1.79488 1.80214 1.81812 1.82697 1.83764 Alpha virt. eigenvalues -- 1.84104 1.85272 1.85378 1.87734 1.88159 Alpha virt. eigenvalues -- 1.88807 1.90147 1.90736 1.92114 1.93536 Alpha virt. eigenvalues -- 1.93945 1.94773 1.95572 1.96979 1.97759 Alpha virt. eigenvalues -- 1.99714 2.00362 2.01286 2.02851 2.04687 Alpha virt. eigenvalues -- 2.05442 2.06201 2.08118 2.09032 2.09450 Alpha virt. eigenvalues -- 2.10746 2.10924 2.11994 2.13383 2.14553 Alpha virt. eigenvalues -- 2.15531 2.16510 2.17241 2.18560 2.18810 Alpha virt. eigenvalues -- 2.20242 2.21556 2.21819 2.24310 2.24452 Alpha virt. eigenvalues -- 2.25437 2.26381 2.27679 2.28245 2.29168 Alpha virt. eigenvalues -- 2.30749 2.32225 2.33162 2.34917 2.35290 Alpha virt. eigenvalues -- 2.36101 2.39763 2.40956 2.41450 2.42294 Alpha virt. eigenvalues -- 2.43582 2.44399 2.48552 2.50664 2.51235 Alpha virt. eigenvalues -- 2.52352 2.54307 2.55536 2.57048 2.58205 Alpha virt. eigenvalues -- 2.60016 2.61942 2.63951 2.66739 2.67749 Alpha virt. eigenvalues -- 2.68090 2.70498 2.71164 2.73783 2.76486 Alpha virt. eigenvalues -- 2.76985 2.77513 2.80810 2.81238 2.84860 Alpha virt. eigenvalues -- 2.85235 2.87909 2.88351 2.89617 2.90231 Alpha virt. eigenvalues -- 2.92545 2.94101 2.96149 2.98050 3.00468 Alpha virt. eigenvalues -- 3.01779 3.02718 3.03670 3.07309 3.08200 Alpha virt. eigenvalues -- 3.11987 3.12025 3.13619 3.14891 3.16837 Alpha virt. eigenvalues -- 3.17945 3.18474 3.20415 3.22658 3.23944 Alpha virt. eigenvalues -- 3.24813 3.27080 3.27576 3.30358 3.32811 Alpha virt. eigenvalues -- 3.33742 3.36357 3.36728 3.37851 3.39502 Alpha virt. eigenvalues -- 3.40325 3.42418 3.43568 3.43846 3.44807 Alpha virt. eigenvalues -- 3.45962 3.48121 3.48716 3.49477 3.50457 Alpha virt. eigenvalues -- 3.52593 3.54164 3.54811 3.55493 3.58420 Alpha virt. eigenvalues -- 3.59721 3.60558 3.62029 3.63533 3.65023 Alpha virt. eigenvalues -- 3.66424 3.66795 3.67923 3.70517 3.71782 Alpha virt. eigenvalues -- 3.71893 3.74481 3.75034 3.75769 3.76607 Alpha virt. eigenvalues -- 3.79925 3.80805 3.81161 3.83312 3.84101 Alpha virt. eigenvalues -- 3.84569 3.86334 3.88248 3.90284 3.90973 Alpha virt. eigenvalues -- 3.91682 3.94327 3.94867 3.96724 3.99308 Alpha virt. eigenvalues -- 4.00988 4.01171 4.02055 4.02993 4.03896 Alpha virt. eigenvalues -- 4.05282 4.06911 4.07382 4.08960 4.09495 Alpha virt. eigenvalues -- 4.11401 4.12383 4.14135 4.14637 4.15941 Alpha virt. eigenvalues -- 4.17621 4.18270 4.19703 4.21691 4.22816 Alpha virt. eigenvalues -- 4.23601 4.25830 4.26790 4.30539 4.31659 Alpha virt. eigenvalues -- 4.33123 4.34646 4.35392 4.37830 4.39507 Alpha virt. eigenvalues -- 4.40816 4.41437 4.43289 4.44759 4.45131 Alpha virt. eigenvalues -- 4.47688 4.48744 4.49606 4.50459 4.52724 Alpha virt. eigenvalues -- 4.54047 4.54539 4.56334 4.57882 4.60101 Alpha virt. eigenvalues -- 4.60801 4.62526 4.64255 4.65012 4.66572 Alpha virt. eigenvalues -- 4.68587 4.69625 4.70925 4.72864 4.73592 Alpha virt. eigenvalues -- 4.75077 4.77372 4.78768 4.80093 4.83097 Alpha virt. eigenvalues -- 4.84776 4.86913 4.88515 4.90367 4.90981 Alpha virt. eigenvalues -- 4.92728 4.93679 4.95087 4.96583 4.98520 Alpha virt. eigenvalues -- 4.98774 5.00725 5.01241 5.03083 5.05554 Alpha virt. eigenvalues -- 5.07197 5.09490 5.11512 5.13211 5.13821 Alpha virt. eigenvalues -- 5.15307 5.17134 5.17555 5.19095 5.20787 Alpha virt. eigenvalues -- 5.22895 5.23274 5.24342 5.26644 5.27737 Alpha virt. eigenvalues -- 5.31203 5.33113 5.35457 5.37884 5.40893 Alpha virt. eigenvalues -- 5.42787 5.43114 5.46942 5.49024 5.50814 Alpha virt. eigenvalues -- 5.54321 5.56910 5.58222 5.59192 5.62681 Alpha virt. eigenvalues -- 5.69228 5.72622 5.75602 5.80264 5.84653 Alpha virt. eigenvalues -- 5.86467 5.88529 5.91687 5.92955 5.96137 Alpha virt. eigenvalues -- 5.96986 6.01546 6.02306 6.10031 6.13527 Alpha virt. eigenvalues -- 6.14019 6.27831 6.29781 6.32300 6.38049 Alpha virt. eigenvalues -- 6.39880 6.45040 6.47719 6.48477 6.50051 Alpha virt. eigenvalues -- 6.51592 6.53813 6.54612 6.57698 6.59237 Alpha virt. eigenvalues -- 6.61550 6.63865 6.65182 6.66922 6.70794 Alpha virt. eigenvalues -- 6.73764 6.75454 6.80305 6.81357 6.84617 Alpha virt. eigenvalues -- 6.87989 6.90536 6.92760 6.94834 6.95912 Alpha virt. eigenvalues -- 6.97010 6.99818 7.02241 7.03550 7.05629 Alpha virt. eigenvalues -- 7.06994 7.09276 7.10067 7.12701 7.16284 Alpha virt. eigenvalues -- 7.25991 7.27739 7.30024 7.41245 7.42003 Alpha virt. eigenvalues -- 7.44698 7.57821 7.64478 7.67887 7.71036 Alpha virt. eigenvalues -- 7.77674 7.82042 8.11933 8.18317 8.31761 Alpha virt. eigenvalues -- 8.36845 14.55040 15.04732 15.28630 15.67618 Alpha virt. eigenvalues -- 16.24691 16.89370 17.28486 18.38129 19.34550 Beta occ. eigenvalues -- -19.32179 -19.31956 -19.31649 -19.30471 -10.35817 Beta occ. eigenvalues -- -10.35482 -10.31070 -10.29587 -10.28454 -1.22780 Beta occ. eigenvalues -- -1.21125 -1.03332 -1.00806 -0.88506 -0.85041 Beta occ. eigenvalues -- -0.78745 -0.70993 -0.67132 -0.62968 -0.60853 Beta occ. eigenvalues -- -0.58527 -0.57415 -0.55707 -0.52710 -0.51087 Beta occ. eigenvalues -- -0.50228 -0.49480 -0.48424 -0.47838 -0.46877 Beta occ. eigenvalues -- -0.44343 -0.43707 -0.40348 -0.38814 -0.38000 Beta occ. eigenvalues -- -0.35234 Beta virt. eigenvalues -- -0.01656 0.02937 0.03620 0.03880 0.04102 Beta virt. eigenvalues -- 0.05310 0.05563 0.05819 0.06290 0.06664 Beta virt. eigenvalues -- 0.07827 0.08197 0.08797 0.09490 0.10615 Beta virt. eigenvalues -- 0.11245 0.11298 0.11553 0.11954 0.12127 Beta virt. eigenvalues -- 0.12370 0.12953 0.13888 0.14207 0.14835 Beta virt. eigenvalues -- 0.15174 0.15525 0.15882 0.16409 0.17400 Beta virt. eigenvalues -- 0.18203 0.18298 0.18502 0.19592 0.20015 Beta virt. eigenvalues -- 0.20505 0.21280 0.21685 0.22131 0.22339 Beta virt. eigenvalues -- 0.23208 0.23309 0.23869 0.24067 0.24758 Beta virt. eigenvalues -- 0.25174 0.26073 0.26529 0.27260 0.27525 Beta virt. eigenvalues -- 0.27997 0.28432 0.28732 0.29481 0.29594 Beta virt. eigenvalues -- 0.30268 0.30788 0.31171 0.31672 0.32421 Beta virt. eigenvalues -- 0.32901 0.33813 0.33985 0.34855 0.35354 Beta virt. eigenvalues -- 0.35539 0.35734 0.36296 0.37149 0.37264 Beta virt. eigenvalues -- 0.37668 0.38771 0.39200 0.39430 0.39704 Beta virt. eigenvalues -- 0.40083 0.40517 0.40899 0.41279 0.42592 Beta virt. eigenvalues -- 0.42612 0.43022 0.43350 0.44005 0.44061 Beta virt. eigenvalues -- 0.44840 0.45450 0.45952 0.46213 0.46368 Beta virt. eigenvalues -- 0.47011 0.47607 0.48281 0.48529 0.48655 Beta virt. eigenvalues -- 0.49391 0.50030 0.50456 0.51260 0.51545 Beta virt. eigenvalues -- 0.52122 0.52452 0.53554 0.54187 0.54746 Beta virt. eigenvalues -- 0.54894 0.55431 0.55611 0.56592 0.57139 Beta virt. eigenvalues -- 0.57542 0.58279 0.58703 0.60055 0.60350 Beta virt. eigenvalues -- 0.60387 0.61145 0.61881 0.62878 0.64324 Beta virt. eigenvalues -- 0.64681 0.65241 0.65615 0.66712 0.67393 Beta virt. eigenvalues -- 0.68621 0.69165 0.70011 0.70128 0.71937 Beta virt. eigenvalues -- 0.73185 0.73631 0.73918 0.74475 0.75055 Beta virt. eigenvalues -- 0.76290 0.77072 0.77813 0.78457 0.78876 Beta virt. eigenvalues -- 0.79325 0.80107 0.80834 0.82451 0.82762 Beta virt. eigenvalues -- 0.83062 0.83358 0.84426 0.84557 0.85738 Beta virt. eigenvalues -- 0.86240 0.86714 0.87272 0.88037 0.88419 Beta virt. eigenvalues -- 0.89400 0.89994 0.90430 0.90543 0.91354 Beta virt. eigenvalues -- 0.92412 0.92657 0.93080 0.94335 0.95064 Beta virt. eigenvalues -- 0.95523 0.96488 0.96840 0.97084 0.97386 Beta virt. eigenvalues -- 0.98125 0.99337 0.99698 0.99861 1.01145 Beta virt. eigenvalues -- 1.01612 1.02572 1.02799 1.03040 1.03688 Beta virt. eigenvalues -- 1.04292 1.04915 1.05494 1.05829 1.06195 Beta virt. eigenvalues -- 1.07760 1.08410 1.09283 1.09792 1.10212 Beta virt. eigenvalues -- 1.10273 1.11192 1.11702 1.12252 1.13415 Beta virt. eigenvalues -- 1.13708 1.14710 1.15086 1.15286 1.16901 Beta virt. eigenvalues -- 1.17403 1.18595 1.19852 1.20541 1.20777 Beta virt. eigenvalues -- 1.21061 1.21640 1.22280 1.23280 1.24326 Beta virt. eigenvalues -- 1.24562 1.25341 1.26020 1.26860 1.28487 Beta virt. eigenvalues -- 1.28866 1.29399 1.30494 1.31504 1.32402 Beta virt. eigenvalues -- 1.32892 1.33428 1.33844 1.34297 1.34918 Beta virt. eigenvalues -- 1.36040 1.36793 1.37347 1.38796 1.39641 Beta virt. eigenvalues -- 1.39814 1.40259 1.41787 1.43019 1.43629 Beta virt. eigenvalues -- 1.44958 1.45427 1.46229 1.46633 1.47605 Beta virt. eigenvalues -- 1.49028 1.49851 1.50803 1.51338 1.53219 Beta virt. eigenvalues -- 1.53575 1.53894 1.54564 1.55227 1.55513 Beta virt. eigenvalues -- 1.56017 1.56531 1.57726 1.59106 1.59322 Beta virt. eigenvalues -- 1.59648 1.60046 1.60562 1.60921 1.61362 Beta virt. eigenvalues -- 1.63422 1.64597 1.64968 1.66065 1.66413 Beta virt. eigenvalues -- 1.68306 1.68958 1.69178 1.70044 1.70670 Beta virt. eigenvalues -- 1.71216 1.72219 1.73458 1.74026 1.74181 Beta virt. eigenvalues -- 1.75337 1.75718 1.76086 1.76957 1.77333 Beta virt. eigenvalues -- 1.78467 1.79572 1.80589 1.82003 1.82887 Beta virt. eigenvalues -- 1.83863 1.84219 1.85334 1.85563 1.87845 Beta virt. eigenvalues -- 1.88296 1.89041 1.90385 1.91048 1.92216 Beta virt. eigenvalues -- 1.93630 1.94004 1.94861 1.95849 1.97079 Beta virt. eigenvalues -- 1.97915 1.99956 2.00449 2.01379 2.03300 Beta virt. eigenvalues -- 2.04895 2.05645 2.06516 2.08383 2.09285 Beta virt. eigenvalues -- 2.09468 2.10916 2.11008 2.12096 2.13680 Beta virt. eigenvalues -- 2.14735 2.15606 2.16562 2.17440 2.18657 Beta virt. eigenvalues -- 2.19050 2.20412 2.21690 2.21936 2.24408 Beta virt. eigenvalues -- 2.24624 2.25563 2.26462 2.27883 2.28357 Beta virt. eigenvalues -- 2.29253 2.30865 2.32284 2.33217 2.35021 Beta virt. eigenvalues -- 2.35495 2.36319 2.40025 2.41213 2.41582 Beta virt. eigenvalues -- 2.42778 2.43825 2.44639 2.48615 2.50760 Beta virt. eigenvalues -- 2.51325 2.52390 2.54556 2.55652 2.57125 Beta virt. eigenvalues -- 2.58292 2.60151 2.62099 2.64088 2.66965 Beta virt. eigenvalues -- 2.67929 2.68358 2.70633 2.71295 2.73964 Beta virt. eigenvalues -- 2.76607 2.77132 2.77552 2.80858 2.81440 Beta virt. eigenvalues -- 2.84999 2.85568 2.88044 2.88565 2.89887 Beta virt. eigenvalues -- 2.90435 2.92696 2.94281 2.96482 2.98525 Beta virt. eigenvalues -- 3.00586 3.02080 3.03290 3.04185 3.07626 Beta virt. eigenvalues -- 3.08460 3.12275 3.12554 3.13960 3.15343 Beta virt. eigenvalues -- 3.17186 3.18378 3.19087 3.21030 3.22861 Beta virt. eigenvalues -- 3.24034 3.25090 3.27865 3.28314 3.30914 Beta virt. eigenvalues -- 3.33228 3.34081 3.36825 3.37521 3.38297 Beta virt. eigenvalues -- 3.39918 3.40888 3.42675 3.43926 3.44510 Beta virt. eigenvalues -- 3.45069 3.46332 3.48325 3.48933 3.50090 Beta virt. eigenvalues -- 3.50589 3.52707 3.55024 3.55094 3.55837 Beta virt. eigenvalues -- 3.59197 3.60030 3.61606 3.62468 3.63990 Beta virt. eigenvalues -- 3.65429 3.66665 3.67186 3.68354 3.71236 Beta virt. eigenvalues -- 3.72238 3.72673 3.74716 3.75503 3.76494 Beta virt. eigenvalues -- 3.77286 3.80283 3.81217 3.82018 3.83813 Beta virt. eigenvalues -- 3.84472 3.85129 3.87086 3.88563 3.90699 Beta virt. eigenvalues -- 3.91217 3.92341 3.94760 3.95122 3.96989 Beta virt. eigenvalues -- 3.99814 4.01485 4.01558 4.02497 4.03326 Beta virt. eigenvalues -- 4.04080 4.05544 4.07159 4.07649 4.09114 Beta virt. eigenvalues -- 4.09830 4.11593 4.12824 4.14633 4.14929 Beta virt. eigenvalues -- 4.16643 4.17936 4.18415 4.19975 4.22090 Beta virt. eigenvalues -- 4.23155 4.23712 4.26293 4.26997 4.30814 Beta virt. eigenvalues -- 4.31893 4.33231 4.34828 4.35808 4.38220 Beta virt. eigenvalues -- 4.39829 4.41441 4.41869 4.43569 4.44861 Beta virt. eigenvalues -- 4.45407 4.47921 4.49093 4.49842 4.50660 Beta virt. eigenvalues -- 4.53101 4.54187 4.54785 4.56590 4.58229 Beta virt. eigenvalues -- 4.60570 4.61326 4.62801 4.64534 4.65083 Beta virt. eigenvalues -- 4.67006 4.68800 4.69768 4.71102 4.73282 Beta virt. eigenvalues -- 4.73865 4.75291 4.77591 4.78906 4.80258 Beta virt. eigenvalues -- 4.83432 4.85133 4.87193 4.88642 4.90593 Beta virt. eigenvalues -- 4.91149 4.92961 4.93881 4.95273 4.96794 Beta virt. eigenvalues -- 4.98800 4.99110 5.01046 5.01685 5.03387 Beta virt. eigenvalues -- 5.05963 5.07440 5.09658 5.11712 5.13500 Beta virt. eigenvalues -- 5.14207 5.15412 5.17240 5.17721 5.19332 Beta virt. eigenvalues -- 5.20931 5.23018 5.23664 5.24555 5.26736 Beta virt. eigenvalues -- 5.28003 5.31400 5.33316 5.35784 5.38091 Beta virt. eigenvalues -- 5.41068 5.42895 5.43267 5.47220 5.49421 Beta virt. eigenvalues -- 5.50919 5.54570 5.57105 5.58318 5.59378 Beta virt. eigenvalues -- 5.62753 5.69314 5.72855 5.76117 5.80550 Beta virt. eigenvalues -- 5.84760 5.86740 5.88761 5.91748 5.93222 Beta virt. eigenvalues -- 5.96428 5.97178 6.01714 6.02626 6.10157 Beta virt. eigenvalues -- 6.13640 6.14047 6.28008 6.30011 6.32574 Beta virt. eigenvalues -- 6.38141 6.39949 6.45081 6.47898 6.48548 Beta virt. eigenvalues -- 6.50185 6.51699 6.53843 6.54697 6.57909 Beta virt. eigenvalues -- 6.59275 6.61598 6.63961 6.65264 6.67062 Beta virt. eigenvalues -- 6.70875 6.73887 6.75532 6.80390 6.81425 Beta virt. eigenvalues -- 6.84695 6.88081 6.90669 6.92791 6.94919 Beta virt. eigenvalues -- 6.95996 6.97048 6.99887 7.02352 7.03798 Beta virt. eigenvalues -- 7.05739 7.07097 7.09342 7.10120 7.12838 Beta virt. eigenvalues -- 7.16359 7.26215 7.27759 7.30255 7.41350 Beta virt. eigenvalues -- 7.42190 7.44715 7.57974 7.64552 7.67920 Beta virt. eigenvalues -- 7.71155 7.77801 7.82185 8.12133 8.18323 Beta virt. eigenvalues -- 8.31882 8.36906 14.55291 15.04758 15.28686 Beta virt. eigenvalues -- 15.67984 16.25908 16.89387 17.28502 18.38240 Beta virt. eigenvalues -- 19.34896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367334 0.337812 -0.000151 -0.021161 -0.009646 0.005455 2 C 0.337812 6.075087 0.399719 0.462374 -0.216890 -0.149715 3 H -0.000151 0.399719 0.378898 -0.003521 -0.011561 0.004202 4 H -0.021161 0.462374 -0.003521 0.395986 -0.065642 -0.035549 5 C -0.009646 -0.216890 -0.011561 -0.065642 6.089044 0.370445 6 H 0.005455 -0.149715 0.004202 -0.035549 0.370445 0.649484 7 C -0.020470 0.111932 -0.010159 0.026981 -0.139316 -0.140381 8 H 0.010780 -0.048130 -0.023416 -0.003302 -0.052209 -0.006365 9 C -0.012609 0.021862 -0.003718 0.009459 -0.026411 -0.044276 10 H 0.004338 0.004244 0.000640 0.000082 -0.050743 -0.026600 11 C 0.001597 0.003777 -0.000728 -0.002116 -0.053336 0.007376 12 H -0.000291 -0.000743 -0.000025 -0.000018 0.000017 0.000402 13 H -0.000475 0.000581 0.000923 -0.000265 0.001572 0.002406 14 H 0.000218 0.001068 0.000262 -0.000041 0.002741 -0.000075 15 O 0.003094 0.057236 0.001119 -0.000247 -0.227689 -0.058286 16 O 0.004025 0.031232 0.007769 0.000633 -0.121675 0.003286 17 H -0.001079 0.002005 0.001933 -0.000672 0.040334 0.006878 18 O 0.001279 0.000199 0.004285 -0.003737 0.117179 0.061545 19 O 0.000294 0.004513 -0.000005 0.000840 -0.026057 -0.009075 20 H -0.000031 -0.003872 -0.000567 0.000146 0.025993 0.000837 7 8 9 10 11 12 1 H -0.020470 0.010780 -0.012609 0.004338 0.001597 -0.000291 2 C 0.111932 -0.048130 0.021862 0.004244 0.003777 -0.000743 3 H -0.010159 -0.023416 -0.003718 0.000640 -0.000728 -0.000025 4 H 0.026981 -0.003302 0.009459 0.000082 -0.002116 -0.000018 5 C -0.139316 -0.052209 -0.026411 -0.050743 -0.053336 0.000017 6 H -0.140381 -0.006365 -0.044276 -0.026600 0.007376 0.000402 7 C 5.626614 0.446818 -0.550967 0.014768 0.014353 -0.003743 8 H 0.446818 0.765628 -0.377377 0.032732 -0.003218 -0.008699 9 C -0.550967 -0.377377 7.601420 0.143254 -0.066892 -0.005403 10 H 0.014768 0.032732 0.143254 0.554331 -0.045346 -0.009484 11 C 0.014353 -0.003218 -0.066892 -0.045346 5.907405 0.381450 12 H -0.003743 -0.008699 -0.005403 -0.009484 0.381450 0.337371 13 H -0.000365 -0.006024 0.028107 0.002484 0.364955 0.008078 14 H -0.026094 -0.006915 -0.017038 -0.021894 0.427023 0.007901 15 O -0.009052 0.018832 0.017405 0.005747 0.005136 0.000387 16 O -0.003524 -0.017646 0.005813 -0.000291 0.001306 0.000126 17 H -0.012364 -0.011539 -0.005455 -0.000715 0.001202 -0.000029 18 O -0.245390 -0.055052 0.004479 -0.009685 0.029540 0.008686 19 O -0.038701 0.019332 -0.013006 0.000924 -0.001459 -0.002261 20 H -0.038578 0.007295 0.004918 -0.000089 -0.001546 -0.000171 13 14 15 16 17 18 1 H -0.000475 0.000218 0.003094 0.004025 -0.001079 0.001279 2 C 0.000581 0.001068 0.057236 0.031232 0.002005 0.000199 3 H 0.000923 0.000262 0.001119 0.007769 0.001933 0.004285 4 H -0.000265 -0.000041 -0.000247 0.000633 -0.000672 -0.003737 5 C 0.001572 0.002741 -0.227689 -0.121675 0.040334 0.117179 6 H 0.002406 -0.000075 -0.058286 0.003286 0.006878 0.061545 7 C -0.000365 -0.026094 -0.009052 -0.003524 -0.012364 -0.245390 8 H -0.006024 -0.006915 0.018832 -0.017646 -0.011539 -0.055052 9 C 0.028107 -0.017038 0.017405 0.005813 -0.005455 0.004479 10 H 0.002484 -0.021894 0.005747 -0.000291 -0.000715 -0.009685 11 C 0.364955 0.427023 0.005136 0.001306 0.001202 0.029540 12 H 0.008078 0.007901 0.000387 0.000126 -0.000029 0.008686 13 H 0.358704 -0.015035 -0.000084 0.001103 0.000751 -0.006429 14 H -0.015035 0.377404 -0.000433 0.000089 0.000056 0.002753 15 O -0.000084 -0.000433 8.851453 -0.159523 0.020133 -0.012047 16 O 0.001103 0.000089 -0.159523 8.525796 0.163830 0.004325 17 H 0.000751 0.000056 0.020133 0.163830 0.515162 0.008253 18 O -0.006429 0.002753 -0.012047 0.004325 0.008253 8.728928 19 O -0.000879 -0.000119 -0.012567 -0.011841 -0.017120 -0.164730 20 H -0.000456 0.000072 0.002004 0.001977 -0.002924 0.027183 19 20 1 H 0.000294 -0.000031 2 C 0.004513 -0.003872 3 H -0.000005 -0.000567 4 H 0.000840 0.000146 5 C -0.026057 0.025993 6 H -0.009075 0.000837 7 C -0.038701 -0.038578 8 H 0.019332 0.007295 9 C -0.013006 0.004918 10 H 0.000924 -0.000089 11 C -0.001459 -0.001546 12 H -0.002261 -0.000171 13 H -0.000879 -0.000456 14 H -0.000119 0.000072 15 O -0.012567 0.002004 16 O -0.011841 0.001977 17 H -0.017120 -0.002924 18 O -0.164730 0.027183 19 O 8.444827 0.204016 20 H 0.204016 0.536585 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002840 0.004869 -0.000456 -0.002758 0.002213 -0.002727 2 C 0.004869 0.015790 0.001358 -0.002062 -0.003809 0.001180 3 H -0.000456 0.001358 -0.002758 0.000932 -0.001038 -0.001059 4 H -0.002758 -0.002062 0.000932 0.004053 -0.003991 0.002201 5 C 0.002213 -0.003809 -0.001038 -0.003991 0.012315 -0.004022 6 H -0.002727 0.001180 -0.001059 0.002201 -0.004022 -0.001030 7 C 0.003828 0.008157 -0.000823 -0.000571 0.003506 -0.011535 8 H 0.001173 0.003066 -0.000912 -0.000801 0.006019 -0.001729 9 C -0.012681 -0.009358 0.003076 0.006114 -0.021465 0.011706 10 H -0.001315 -0.004453 -0.000024 0.000041 0.006626 0.001701 11 C 0.000992 0.000463 -0.000445 -0.000547 -0.002298 -0.001724 12 H -0.000237 0.000075 0.000020 0.000025 -0.000691 0.000019 13 H -0.000137 -0.000710 -0.000040 -0.000023 0.000483 0.000130 14 H 0.000347 0.000243 -0.000037 -0.000053 -0.000133 -0.000189 15 O -0.000106 -0.000259 0.000239 -0.000073 0.001996 0.001576 16 O -0.000180 -0.000007 0.000134 0.000237 -0.001045 0.000541 17 H -0.000004 -0.000044 -0.000030 -0.000002 -0.000122 0.000081 18 O -0.000494 -0.000232 0.000110 0.000016 0.006722 0.001529 19 O 0.000262 0.000251 -0.000023 -0.000045 -0.001337 -0.000805 20 H 0.000011 -0.000006 0.000014 -0.000020 0.000416 0.000200 7 8 9 10 11 12 1 H 0.003828 0.001173 -0.012681 -0.001315 0.000992 -0.000237 2 C 0.008157 0.003066 -0.009358 -0.004453 0.000463 0.000075 3 H -0.000823 -0.000912 0.003076 -0.000024 -0.000445 0.000020 4 H -0.000571 -0.000801 0.006114 0.000041 -0.000547 0.000025 5 C 0.003506 0.006019 -0.021465 0.006626 -0.002298 -0.000691 6 H -0.011535 -0.001729 0.011706 0.001701 -0.001724 0.000019 7 C -0.015417 0.033671 -0.057798 0.015090 0.019970 -0.001836 8 H 0.033671 0.037125 -0.040910 0.001092 0.005728 -0.000472 9 C -0.057798 -0.040910 1.317781 -0.078057 -0.078471 -0.005071 10 H 0.015090 0.001092 -0.078057 -0.066491 0.008710 0.000197 11 C 0.019970 0.005728 -0.078471 0.008710 -0.038935 0.018456 12 H -0.001836 -0.000472 -0.005071 0.000197 0.018456 0.037167 13 H 0.001186 0.001345 -0.010774 0.000145 0.002350 0.002300 14 H 0.001245 0.000079 0.003278 0.000217 0.006356 -0.002907 15 O -0.000185 -0.000980 -0.001168 -0.000649 0.000366 0.000012 16 O -0.000963 -0.001836 0.001590 0.000108 -0.000078 0.000014 17 H -0.000205 0.000217 -0.000609 0.000075 0.000107 -0.000002 18 O -0.024179 -0.023464 0.007168 0.000329 0.002207 -0.000145 19 O 0.005548 0.006346 -0.000598 -0.000352 0.000099 -0.000320 20 H -0.001003 -0.000334 0.000169 -0.000014 -0.000013 -0.000009 13 14 15 16 17 18 1 H -0.000137 0.000347 -0.000106 -0.000180 -0.000004 -0.000494 2 C -0.000710 0.000243 -0.000259 -0.000007 -0.000044 -0.000232 3 H -0.000040 -0.000037 0.000239 0.000134 -0.000030 0.000110 4 H -0.000023 -0.000053 -0.000073 0.000237 -0.000002 0.000016 5 C 0.000483 -0.000133 0.001996 -0.001045 -0.000122 0.006722 6 H 0.000130 -0.000189 0.001576 0.000541 0.000081 0.001529 7 C 0.001186 0.001245 -0.000185 -0.000963 -0.000205 -0.024179 8 H 0.001345 0.000079 -0.000980 -0.001836 0.000217 -0.023464 9 C -0.010774 0.003278 -0.001168 0.001590 -0.000609 0.007168 10 H 0.000145 0.000217 -0.000649 0.000108 0.000075 0.000329 11 C 0.002350 0.006356 0.000366 -0.000078 0.000107 0.002207 12 H 0.002300 -0.002907 0.000012 0.000014 -0.000002 -0.000145 13 H -0.004721 0.002839 -0.000043 0.000021 -0.000005 0.001366 14 H 0.002839 0.007841 0.000029 -0.000017 0.000005 -0.000200 15 O -0.000043 0.000029 -0.000039 -0.000118 0.000044 0.001239 16 O 0.000021 -0.000017 -0.000118 0.001087 0.000208 0.000862 17 H -0.000005 0.000005 0.000044 0.000208 -0.000274 0.000238 18 O 0.001366 -0.000200 0.001239 0.000862 0.000238 0.074322 19 O -0.000312 0.000121 -0.000999 -0.000476 -0.000503 -0.013270 20 H 0.000004 0.000004 -0.000072 0.000037 0.000036 -0.000008 19 20 1 H 0.000262 0.000011 2 C 0.000251 -0.000006 3 H -0.000023 0.000014 4 H -0.000045 -0.000020 5 C -0.001337 0.000416 6 H -0.000805 0.000200 7 C 0.005548 -0.001003 8 H 0.006346 -0.000334 9 C -0.000598 0.000169 10 H -0.000352 -0.000014 11 C 0.000099 -0.000013 12 H -0.000320 -0.000009 13 H -0.000312 0.000004 14 H 0.000121 0.000004 15 O -0.000999 -0.000072 16 O -0.000476 0.000037 17 H -0.000503 0.000036 18 O -0.013270 -0.000008 19 O 0.040346 0.001772 20 H 0.001772 -0.001764 Mulliken charges and spin densities: 1 2 1 H 0.329689 -0.004559 2 C -1.094291 0.014511 3 H 0.254100 -0.001763 4 H 0.239771 0.002673 5 C 0.353850 0.000345 6 H 0.358006 -0.003957 7 C 0.997638 -0.022314 8 H 0.318475 0.024424 9 C -0.713567 1.033922 10 H 0.401305 -0.117022 11 C -0.970481 -0.056709 12 H 0.286449 0.046596 13 H 0.260350 -0.004596 14 H 0.268058 0.019067 15 O -0.502620 0.000811 16 O -0.436810 0.000120 17 H 0.291360 -0.000789 18 O -0.501564 0.034114 19 O -0.376926 0.035705 20 H 0.237208 -0.000578 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.270731 0.010862 5 C 0.711857 -0.003613 7 C 1.316113 0.002109 9 C -0.312262 0.916900 11 C -0.155623 0.004358 15 O -0.502620 0.000811 16 O -0.145450 -0.000669 18 O -0.501564 0.034114 19 O -0.139719 0.035127 Electronic spatial extent (au): = 1371.7619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9989 Y= 1.2103 Z= -0.3470 Tot= 2.3624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0900 YY= -54.9550 ZZ= -53.1392 XY= 4.5345 XZ= 1.6501 YZ= -0.9198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0286 YY= 0.1064 ZZ= 1.9222 XY= 4.5345 XZ= 1.6501 YZ= -0.9198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8444 YYY= -8.2246 ZZZ= 0.2766 XYY= -16.6909 XXY= -9.4777 XXZ= -1.9651 XZZ= -5.3728 YZZ= -6.1196 YYZ= -5.1243 XYZ= -1.9414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1017.8926 YYYY= -590.5694 ZZZZ= -154.0501 XXXY= 17.5496 XXXZ= 2.0479 YYYX= 17.2542 YYYZ= 10.0239 ZZZX= -3.7660 ZZZY= -3.2029 XXYY= -240.8368 XXZZ= -197.0741 YYZZ= -117.9934 XXYZ= -3.6226 YYXZ= 2.5206 ZZXY= 7.3351 N-N= 5.053525886229D+02 E-N=-2.177756082575D+03 KE= 4.946557647304D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00120 5.35040 1.90915 1.78470 2 C(13) 0.00475 5.33962 1.90531 1.78110 3 H(1) 0.00002 0.07285 0.02600 0.02430 4 H(1) 0.00064 2.88056 1.02786 0.96085 5 C(13) 0.00286 3.21015 1.14546 1.07079 6 H(1) -0.00016 -0.71975 -0.25682 -0.24008 7 C(13) -0.01445 -16.23936 -5.79461 -5.41687 8 H(1) 0.00587 26.23277 9.36050 8.75031 9 C(13) 0.03933 44.21273 15.77620 14.74778 10 H(1) -0.01286 -57.48289 -20.51132 -19.17423 11 C(13) -0.02600 -29.22479 -10.42813 -9.74834 12 H(1) 0.02991 133.69569 47.70594 44.59608 13 H(1) 0.00630 28.14430 10.04259 9.38793 14 H(1) 0.00800 35.76254 12.76096 11.92910 15 O(17) -0.00073 0.44544 0.15894 0.14858 16 O(17) 0.00054 -0.32446 -0.11577 -0.10823 17 H(1) 0.00000 -0.00599 -0.00214 -0.00200 18 O(17) 0.14809 -89.77017 -32.03223 -29.94410 19 O(17) 0.00437 -2.64797 -0.94486 -0.88327 20 H(1) -0.00033 -1.49629 -0.53391 -0.49911 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003915 0.004830 -0.008745 2 Atom 0.014063 -0.005437 -0.008626 3 Atom 0.003454 -0.001995 -0.001459 4 Atom 0.002591 -0.000442 -0.002149 5 Atom 0.012149 -0.008239 -0.003910 6 Atom 0.006286 -0.005038 -0.001248 7 Atom 0.012092 -0.005236 -0.006856 8 Atom 0.003947 -0.003833 -0.000114 9 Atom -0.511562 0.596589 -0.085027 10 Atom -0.068264 0.016077 0.052187 11 Atom -0.000384 0.007794 -0.007410 12 Atom 0.005729 0.001297 -0.007026 13 Atom -0.002854 -0.005091 0.007946 14 Atom 0.014799 -0.009007 -0.005792 15 Atom 0.008665 -0.004113 -0.004552 16 Atom 0.004523 -0.002306 -0.002216 17 Atom 0.002578 -0.001043 -0.001535 18 Atom -0.094735 0.046112 0.048623 19 Atom -0.007987 0.063430 -0.055443 20 Atom 0.001793 -0.001912 0.000118 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008738 -0.000140 -0.000321 2 Atom -0.003453 -0.003834 -0.000025 3 Atom -0.003377 -0.003409 0.001442 4 Atom -0.002981 0.000650 -0.000601 5 Atom -0.001648 0.005907 -0.000960 6 Atom -0.001920 0.007175 -0.000469 7 Atom 0.003713 -0.007143 -0.004387 8 Atom 0.007605 -0.012733 -0.004516 9 Atom -0.209593 -0.133932 0.725091 10 Atom -0.000430 -0.020135 -0.030382 11 Atom -0.011816 0.006878 0.007273 12 Atom -0.011965 0.003778 -0.000295 13 Atom -0.002940 0.010045 -0.006827 14 Atom 0.003617 0.006290 0.001006 15 Atom -0.002368 0.001563 0.000193 16 Atom 0.001370 -0.002128 -0.000396 17 Atom 0.001198 -0.001917 -0.000174 18 Atom -0.048334 -0.015131 0.125203 19 Atom 0.099527 -0.027461 -0.049058 20 Atom 0.004506 0.004510 -0.000893 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -4.679 -1.670 -1.561 0.0488 0.0548 0.9973 1 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 0.7238 0.6861 -0.0731 Bcc 0.0131 7.002 2.499 2.336 -0.6883 0.7254 -0.0062 Baa -0.0094 -1.255 -0.448 -0.419 0.1833 0.1678 0.9686 2 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 0.1311 0.9723 -0.1933 Bcc 0.0153 2.047 0.730 0.683 0.9743 -0.1624 -0.1563 Baa -0.0037 -1.950 -0.696 -0.650 0.5128 0.8188 0.2582 3 H(1) Bbb -0.0031 -1.644 -0.587 -0.549 0.2369 -0.4240 0.8741 Bcc 0.0067 3.594 1.283 1.199 0.8252 -0.3871 -0.4114 Baa -0.0024 -1.301 -0.464 -0.434 0.2998 0.6564 0.6923 4 H(1) Bbb -0.0021 -1.117 -0.399 -0.373 -0.4455 -0.5453 0.7100 Bcc 0.0045 2.418 0.863 0.807 0.8436 -0.5212 0.1289 Baa -0.0085 -1.134 -0.405 -0.378 0.0304 0.9852 0.1687 5 C(13) Bbb -0.0058 -0.777 -0.277 -0.259 -0.3217 -0.1501 0.9349 Bcc 0.0142 1.911 0.682 0.638 0.9464 -0.0827 0.3123 Baa -0.0060 -3.219 -1.149 -1.074 -0.4698 -0.6024 0.6453 6 H(1) Bbb -0.0048 -2.568 -0.916 -0.857 -0.2310 0.7894 0.5687 Bcc 0.0108 5.787 2.065 1.930 0.8520 -0.1181 0.5100 Baa -0.0111 -1.485 -0.530 -0.495 0.1750 0.5184 0.8371 7 C(13) Bbb -0.0046 -0.616 -0.220 -0.206 -0.3683 0.8229 -0.4326 Bcc 0.0157 2.101 0.750 0.701 0.9131 0.2326 -0.3350 Baa -0.0115 -6.111 -2.181 -2.038 0.6915 -0.3009 0.6567 8 H(1) Bbb -0.0068 -3.632 -1.296 -1.212 -0.0644 0.8798 0.4710 Bcc 0.0183 9.743 3.477 3.250 0.7195 0.3680 -0.5890 Baa -0.5502 -73.827 -26.343 -24.626 0.9773 0.0482 0.2062 9 C(13) Bbb -0.5453 -73.174 -26.110 -24.408 -0.1465 -0.5493 0.8227 Bcc 1.0955 147.002 52.454 49.034 -0.1530 0.8342 0.5298 Baa -0.0719 -38.356 -13.686 -12.794 0.9823 0.0654 0.1754 10 H(1) Bbb 0.0003 0.136 0.049 0.045 -0.1403 0.8774 0.4589 Bcc 0.0716 38.220 13.638 12.749 -0.1239 -0.4754 0.8710 Baa -0.0180 -2.416 -0.862 -0.806 -0.5716 -0.4545 0.6832 11 C(13) Bbb 0.0016 0.215 0.077 0.072 0.6122 0.3183 0.7238 Bcc 0.0164 2.200 0.785 0.734 -0.5464 0.8320 0.0963 Baa -0.0103 -5.497 -1.961 -1.834 -0.5645 -0.5670 0.5998 12 H(1) Bbb -0.0058 -3.093 -1.103 -1.032 0.2988 0.5369 0.7889 Bcc 0.0161 8.590 3.065 2.865 0.7694 -0.6246 0.1337 Baa -0.0094 -4.991 -1.781 -1.665 0.6855 -0.4473 -0.5745 13 H(1) Bbb -0.0071 -3.797 -1.355 -1.267 0.5521 0.8337 0.0097 Bcc 0.0165 8.789 3.136 2.932 0.4746 -0.3238 0.8184 Baa -0.0095 -5.094 -1.818 -1.699 -0.1384 0.9898 -0.0335 14 H(1) Bbb -0.0076 -4.034 -1.440 -1.346 -0.2700 -0.0052 0.9628 Bcc 0.0171 9.128 3.257 3.045 0.9529 0.1423 0.2680 Baa -0.0051 0.369 0.132 0.123 -0.1924 -0.6127 0.7666 15 O(17) Bbb -0.0042 0.301 0.107 0.100 0.0654 0.7714 0.6329 Bcc 0.0093 -0.670 -0.239 -0.223 0.9791 -0.1719 0.1084 Baa -0.0028 0.205 0.073 0.068 0.2780 -0.0004 0.9606 16 O(17) Bbb -0.0026 0.186 0.066 0.062 -0.1747 0.9833 0.0509 Bcc 0.0054 -0.391 -0.139 -0.130 0.9446 0.1820 -0.2733 Baa -0.0024 -1.260 -0.450 -0.420 0.4024 -0.2495 0.8808 17 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 -0.1300 0.9368 0.3247 Bcc 0.0036 1.937 0.691 0.646 0.9062 0.2452 -0.3445 Baa -0.1163 8.414 3.002 2.807 0.8439 0.4618 -0.2732 18 O(17) Bbb -0.0636 4.605 1.643 1.536 0.5114 -0.5386 0.6696 Bcc 0.1799 -13.020 -4.646 -4.343 -0.1621 0.7048 0.6907 Baa -0.0810 5.864 2.092 1.956 0.6501 -0.6043 -0.4607 19 O(17) Bbb -0.0677 4.902 1.749 1.635 0.5248 -0.0813 0.8473 Bcc 0.1488 -10.766 -3.842 -3.591 0.5495 0.7926 -0.2643 Baa -0.0067 -3.585 -1.279 -1.196 -0.5952 0.6466 0.4771 20 H(1) Bbb 0.0000 0.020 0.007 0.007 -0.1460 -0.6708 0.7271 Bcc 0.0067 3.565 1.272 1.189 0.7902 0.3631 0.4936 --------------------------------------------------------------------------------- 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 -0.002739206 -0.002513558 0.000396611 2 6 0.000302296 -0.001079717 -0.000361991 3 1 0.000763252 -0.000488592 -0.003512159 4 1 0.003113569 -0.002297989 0.001444908 5 6 -0.004404170 -0.003050296 0.000585788 6 1 0.000221835 0.000023224 0.003454001 7 6 0.000429268 -0.005193641 -0.002575727 8 1 -0.000145970 0.000823121 -0.002715182 9 6 -0.000180266 -0.000850526 0.000284246 10 1 -0.000729902 -0.001539364 0.003299839 11 6 -0.000553599 -0.000023699 0.000030573 12 1 -0.002271159 0.003478320 0.001060409 13 1 0.000206257 0.000755664 -0.003900006 14 1 -0.003234664 -0.002765953 0.000010822 15 8 0.003350822 0.002482110 0.015684158 16 8 0.009507106 -0.007093436 -0.014302515 17 1 -0.004451412 0.010394617 -0.002109526 18 8 -0.013496896 -0.001920482 0.009564027 19 8 0.007084797 0.009935817 -0.015070746 20 1 0.007228043 0.000924379 0.008732468 ------------------------------------------------------------------- Cartesian Forces: Max 0.015684158 RMS 0.005353207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019006355 RMS 0.004094271 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 0.00353 0.00407 0.00554 0.00873 Eigenvalues --- 0.00893 0.00920 0.00958 0.01187 0.03704 Eigenvalues --- 0.04574 0.04648 0.05308 0.05586 0.05727 Eigenvalues --- 0.07140 0.07287 0.07707 0.08483 0.15642 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17573 0.17668 Eigenvalues --- 0.19517 0.20419 0.22061 0.25000 0.25000 Eigenvalues --- 0.28385 0.29687 0.33243 0.33306 0.33408 Eigenvalues --- 0.33796 0.33890 0.33996 0.34055 0.34192 Eigenvalues --- 0.34276 0.34352 0.34966 0.35594 0.37177 Eigenvalues --- 0.37466 0.39835 0.51002 0.52120 RFO step: Lambda=-4.57961033D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05499826 RMS(Int)= 0.00437846 Iteration 2 RMS(Cart)= 0.00418832 RMS(Int)= 0.00002742 Iteration 3 RMS(Cart)= 0.00003561 RMS(Int)= 0.00001634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07008 -0.00368 0.00000 -0.01061 -0.01061 2.05947 R2 2.06740 -0.00355 0.00000 -0.01021 -0.01021 2.05720 R3 2.06867 -0.00411 0.00000 -0.01184 -0.01184 2.05683 R4 2.88592 -0.00675 0.00000 -0.02238 -0.02238 2.86354 R5 2.07675 -0.00338 0.00000 -0.00988 -0.00988 2.06687 R6 2.91305 -0.00670 0.00000 -0.02322 -0.02322 2.88982 R7 2.71778 -0.01018 0.00000 -0.02527 -0.02527 2.69251 R8 2.07516 -0.00275 0.00000 -0.00801 -0.00801 2.06715 R9 2.81928 -0.00660 0.00000 -0.01959 -0.01959 2.79968 R10 2.75580 -0.00946 0.00000 -0.02514 -0.02514 2.73066 R11 2.05730 -0.00368 0.00000 -0.01040 -0.01040 2.04690 R12 2.81642 -0.00661 0.00000 -0.01951 -0.01951 2.79691 R13 2.08517 -0.00422 0.00000 -0.01251 -0.01251 2.07266 R14 2.07336 -0.00393 0.00000 -0.01142 -0.01142 2.06195 R15 2.07237 -0.00423 0.00000 -0.01227 -0.01227 2.06010 R16 2.75150 -0.01746 0.00000 -0.04603 -0.04603 2.70547 R17 1.85567 -0.01148 0.00000 -0.02231 -0.02231 1.83336 R18 2.78021 -0.01901 0.00000 -0.05272 -0.05272 2.72749 R19 1.84485 -0.01134 0.00000 -0.02157 -0.02157 1.82328 A1 1.89480 0.00063 0.00000 0.00224 0.00222 1.89702 A2 1.89540 0.00057 0.00000 0.00416 0.00416 1.89956 A3 1.93339 -0.00077 0.00000 -0.00515 -0.00516 1.92823 A4 1.89133 0.00061 0.00000 0.00468 0.00468 1.89601 A5 1.93503 -0.00080 0.00000 -0.00520 -0.00521 1.92982 A6 1.91293 -0.00019 0.00000 -0.00031 -0.00031 1.91262 A7 1.92820 0.00067 0.00000 0.00155 0.00151 1.92971 A8 1.97499 -0.00237 0.00000 -0.01493 -0.01495 1.96004 A9 1.94989 0.00027 0.00000 -0.00014 -0.00013 1.94976 A10 1.88654 0.00035 0.00000 0.00010 0.00005 1.88658 A11 1.75673 -0.00003 0.00000 0.01010 0.01008 1.76681 A12 1.95429 0.00143 0.00000 0.00631 0.00627 1.96056 A13 1.92973 0.00046 0.00000 0.00132 0.00125 1.93097 A14 1.96755 -0.00250 0.00000 -0.01525 -0.01526 1.95229 A15 1.95247 0.00104 0.00000 0.00617 0.00616 1.95863 A16 1.92532 0.00061 0.00000 -0.00071 -0.00075 1.92457 A17 1.86985 -0.00021 0.00000 0.00681 0.00679 1.87664 A18 1.81360 0.00073 0.00000 0.00278 0.00281 1.81641 A19 2.05817 0.00045 0.00000 0.00183 0.00182 2.05999 A20 2.12736 -0.00151 0.00000 -0.00646 -0.00646 2.12090 A21 2.07495 0.00105 0.00000 0.00553 0.00553 2.08048 A22 1.94177 -0.00087 0.00000 -0.00554 -0.00555 1.93623 A23 1.94995 -0.00061 0.00000 -0.00384 -0.00385 1.94610 A24 1.94560 -0.00022 0.00000 -0.00098 -0.00098 1.94462 A25 1.86109 0.00065 0.00000 0.00325 0.00324 1.86433 A26 1.86589 0.00062 0.00000 0.00396 0.00396 1.86985 A27 1.89543 0.00055 0.00000 0.00383 0.00383 1.89926 A28 1.90330 -0.00276 0.00000 -0.01083 -0.01083 1.89247 A29 1.74076 -0.00085 0.00000 -0.00514 -0.00514 1.73562 A30 1.91872 -0.00205 0.00000 -0.00806 -0.00806 1.91067 A31 1.74136 -0.00068 0.00000 -0.00414 -0.00414 1.73722 D1 -1.05757 0.00029 0.00000 0.00530 0.00530 -1.05227 D2 1.06037 -0.00043 0.00000 -0.00386 -0.00387 1.05650 D3 -2.99790 -0.00021 0.00000 -0.00774 -0.00772 -3.00562 D4 3.12074 0.00053 0.00000 0.00937 0.00936 3.13011 D5 -1.04450 -0.00018 0.00000 0.00021 0.00019 -1.04430 D6 1.18042 0.00004 0.00000 -0.00367 -0.00366 1.17675 D7 1.03359 0.00039 0.00000 0.00703 0.00703 1.04062 D8 -3.13165 -0.00033 0.00000 -0.00213 -0.00214 -3.13379 D9 -0.90674 -0.00011 0.00000 -0.00601 -0.00600 -0.91274 D10 1.01321 -0.00032 0.00000 0.01085 0.01084 1.02405 D11 -1.15099 0.00037 0.00000 0.02198 0.02195 -1.12904 D12 3.09570 0.00040 0.00000 0.02437 0.02437 3.12007 D13 -3.12871 -0.00078 0.00000 0.00300 0.00301 -3.12570 D14 0.99027 -0.00009 0.00000 0.01413 0.01413 1.00439 D15 -1.04622 -0.00006 0.00000 0.01652 0.01654 -1.02968 D16 -1.20939 0.00008 0.00000 0.01816 0.01817 -1.19123 D17 2.90958 0.00077 0.00000 0.02929 0.02928 2.93887 D18 0.87309 0.00080 0.00000 0.03168 0.03170 0.90480 D19 -1.10828 0.00104 0.00000 0.01604 0.01606 -1.09223 D20 3.12823 0.00017 0.00000 0.00881 0.00883 3.13706 D21 1.12772 -0.00078 0.00000 0.00087 0.00083 1.12855 D22 -0.54019 -0.00026 0.00000 0.00395 0.00396 -0.53623 D23 2.83138 -0.00036 0.00000 -0.00130 -0.00129 2.83009 D24 -2.70682 0.00051 0.00000 0.01391 0.01389 -2.69293 D25 0.66475 0.00041 0.00000 0.00866 0.00864 0.67339 D26 1.57726 0.00010 0.00000 0.00491 0.00492 1.58217 D27 -1.33436 0.00000 0.00000 -0.00034 -0.00033 -1.33469 D28 -1.31928 -0.00196 0.00000 -0.07662 -0.07663 -1.39591 D29 0.79817 -0.00091 0.00000 -0.06677 -0.06676 0.73141 D30 2.83641 0.00003 0.00000 -0.06331 -0.06331 2.77310 D31 1.47160 -0.00010 0.00000 -0.00118 -0.00118 1.47043 D32 -0.60623 0.00007 0.00000 0.00098 0.00098 -0.60525 D33 -2.73057 -0.00005 0.00000 -0.00053 -0.00053 -2.73110 D34 -1.43788 -0.00012 0.00000 -0.00599 -0.00599 -1.44387 D35 2.76747 0.00005 0.00000 -0.00383 -0.00384 2.76364 D36 0.64313 -0.00007 0.00000 -0.00534 -0.00534 0.63779 D37 -1.57820 0.00087 0.00000 0.08565 0.08565 -1.49255 D38 1.80971 -0.00148 0.00000 -0.18294 -0.18294 1.62676 Item Value Threshold Converged? Maximum Force 0.019006 0.000450 NO RMS Force 0.004094 0.000300 NO Maximum Displacement 0.231653 0.001800 NO RMS Displacement 0.056318 0.001200 NO Predicted change in Energy=-2.452847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.215956 2.722164 -0.094484 2 6 0 -0.705586 2.165652 0.075141 3 1 0 -0.872509 2.085856 1.147925 4 1 0 -1.534675 2.715959 -0.365829 5 6 0 -0.617471 0.789823 -0.553763 6 1 0 -0.461396 0.870165 -1.633327 7 6 0 0.524104 -0.043277 0.030440 8 1 0 0.399874 -0.163760 1.110555 9 6 0 1.848701 0.547869 -0.271077 10 1 0 1.959351 1.105253 -1.193218 11 6 0 3.058411 0.165017 0.490897 12 1 0 3.505218 -0.749908 0.083155 13 1 0 2.824656 -0.037048 1.537370 14 1 0 3.820762 0.942921 0.444711 15 8 0 -1.866774 0.106538 -0.504086 16 8 0 -2.221823 -0.088315 0.869109 17 1 0 -1.740527 -0.912642 1.042541 18 8 0 0.588781 -1.364917 -0.550183 19 8 0 -0.398919 -2.213068 0.072935 20 1 0 -1.128707 -2.089960 -0.546071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089825 0.000000 3 H 1.770092 1.088622 0.000000 4 H 1.771546 1.088430 1.768317 0.000000 5 C 2.153945 1.515319 2.154179 2.141631 0.000000 6 H 2.501348 2.157957 3.063051 2.483029 1.093742 7 C 2.785359 2.528537 2.780738 3.465397 1.529229 8 H 3.132811 2.778540 2.584787 3.770275 2.171236 9 C 2.724812 3.043267 3.432777 4.019556 2.494085 10 H 2.619359 3.136091 3.802889 3.935373 2.673651 11 C 3.867974 4.282881 4.424188 5.323319 3.872184 12 H 4.786030 5.121662 5.323512 6.133053 4.446684 13 H 4.132979 4.410511 4.281053 5.495905 4.111544 14 H 4.055991 4.703135 4.881353 5.699241 4.551737 15 O 3.368536 2.433889 2.763223 2.634100 1.424817 16 O 3.843185 2.830146 2.573986 3.140254 2.317247 17 H 4.281643 3.388637 3.123387 3.897772 2.589947 18 O 4.129273 3.811999 4.114216 4.603977 2.469405 19 O 4.976205 4.389447 4.456528 5.077181 3.075365 20 H 5.016831 4.321478 4.513613 4.826402 2.924820 6 7 8 9 10 6 H 0.000000 7 C 2.138622 0.000000 8 H 3.056088 1.093891 0.000000 9 C 2.701139 1.481528 2.124717 0.000000 10 H 2.471635 2.208256 3.057733 1.083174 0.000000 11 C 4.171163 2.584206 2.749525 1.480060 2.219960 12 H 4.615731 3.064172 3.322993 2.133952 2.731383 13 H 4.655587 2.750167 2.465318 2.136608 3.083783 14 H 4.760296 3.465857 3.656579 2.134817 2.484757 15 O 1.957907 2.454478 2.796037 3.748843 4.013922 16 O 3.206239 2.871499 2.633873 4.274801 4.812485 17 H 3.460469 2.628440 2.268649 4.091607 4.770704 18 O 2.696602 1.445006 2.058280 2.307390 2.897188 19 O 3.524423 2.358341 2.431952 3.576718 4.263313 20 H 3.223317 2.693151 2.964999 3.987321 4.490467 11 12 13 14 15 11 C 0.000000 12 H 1.096803 0.000000 13 H 1.091136 1.756723 0.000000 14 H 1.090160 1.759534 1.773829 0.000000 15 O 5.025024 5.471440 5.118367 5.826476 0.000000 16 O 5.299820 5.818456 5.090791 6.144624 1.431674 17 H 4.949290 5.335237 4.674657 5.893086 1.856535 18 O 3.086036 3.047123 3.334704 4.094098 2.863051 19 O 4.217003 4.169320 4.155848 5.282442 2.805018 20 H 4.867462 4.864662 4.917749 5.888741 2.317566 16 17 18 19 20 16 O 0.000000 17 H 0.970175 0.000000 18 O 3.397587 2.857797 0.000000 19 O 2.910576 2.105032 1.443325 0.000000 20 H 2.684067 2.069804 1.864262 0.964839 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 0.165111 2.728161 -0.094946 2 6 0 -0.746642 2.157346 0.079964 3 1 0 -0.908475 2.078753 1.153617 4 1 0 -1.586128 2.692474 -0.360015 5 6 0 -0.638337 0.780849 -0.544311 6 1 0 -0.487382 0.859786 -1.624706 7 6 0 0.518701 -0.031424 0.038798 8 1 0 0.400244 -0.149976 1.119775 9 6 0 1.832427 0.580099 -0.269565 10 1 0 1.930744 1.135846 -1.194089 11 6 0 3.050881 0.219767 0.489454 12 1 0 3.511097 -0.689243 0.083404 13 1 0 2.824124 0.017741 1.537473 14 1 0 3.800293 1.009804 0.437756 15 8 0 -1.876162 0.077507 -0.487724 16 8 0 -2.223166 -0.118093 0.887420 17 1 0 -1.727900 -0.933839 1.062089 18 8 0 0.602859 -1.353945 -0.537308 19 8 0 -0.368700 -2.215782 0.092371 20 1 0 -1.102566 -2.106826 -0.524463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0793290 1.2762379 0.9018345 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 510.1902225369 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 = 510.1782588009 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-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000931 -0.000722 -0.010042 Ang= 1.16 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) = -497.837754646 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 -0.000387394 0.000035702 0.000122801 2 6 0.000225422 0.001183885 -0.000055031 3 1 0.000161048 0.000289939 -0.000096512 4 1 0.000025116 0.000303702 0.000219005 5 6 -0.001270105 -0.000029176 -0.002081191 6 1 0.000542169 0.000029212 0.000115014 7 6 0.003860107 -0.002394082 -0.003070178 8 1 0.000084969 -0.000071283 0.000174582 9 6 0.001045406 0.002079973 0.000411463 10 1 0.000000142 0.000179888 0.000100888 11 6 0.000203757 0.000078851 -0.000084877 12 1 0.000103689 -0.000106587 0.000125992 13 1 0.000083024 -0.000002869 0.000016044 14 1 0.000183041 -0.000225347 0.000083933 15 8 0.000402520 -0.000778077 0.004078240 16 8 0.002039976 -0.003423642 -0.004573043 17 1 -0.002946691 0.000862157 0.004342347 18 8 -0.004906272 -0.001718782 0.005623052 19 8 0.001936114 0.006659855 -0.004136362 20 1 -0.001386040 -0.002953321 -0.001316164 ------------------------------------------------------------------- Cartesian Forces: Max 0.006659855 RMS 0.002092716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312706 RMS 0.001922173 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= -1.52D-03 DEPred=-2.45D-03 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0057D-01 Trust test= 6.22D-01 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00407 0.00438 0.00583 0.00872 Eigenvalues --- 0.00893 0.00955 0.01159 0.01314 0.03798 Eigenvalues --- 0.04560 0.04745 0.05390 0.05640 0.05746 Eigenvalues --- 0.07167 0.07335 0.07572 0.08337 0.14644 Eigenvalues --- 0.15658 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16174 0.17251 0.17419 Eigenvalues --- 0.19722 0.20605 0.22054 0.23892 0.25026 Eigenvalues --- 0.28306 0.30040 0.30877 0.33326 0.33399 Eigenvalues --- 0.33752 0.33836 0.33936 0.34025 0.34147 Eigenvalues --- 0.34223 0.34329 0.34576 0.35040 0.36925 Eigenvalues --- 0.37927 0.40889 0.50189 0.52446 RFO step: Lambda=-4.07536765D-03 EMin= 2.24961303D-03 Quartic linear search produced a step of -0.25348. Iteration 1 RMS(Cart)= 0.10173189 RMS(Int)= 0.01963798 Iteration 2 RMS(Cart)= 0.03271188 RMS(Int)= 0.00282026 Iteration 3 RMS(Cart)= 0.00268412 RMS(Int)= 0.00002706 Iteration 4 RMS(Cart)= 0.00001291 RMS(Int)= 0.00002582 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 -0.00033 0.00269 -0.01430 -0.01161 2.04786 R2 2.05720 -0.00014 0.00259 -0.01335 -0.01076 2.04644 R3 2.05683 0.00005 0.00300 -0.01502 -0.01202 2.04482 R4 2.86354 0.00173 0.00567 -0.02406 -0.01839 2.84515 R5 2.06687 -0.00004 0.00250 -0.01270 -0.01019 2.05668 R6 2.88982 -0.00073 0.00589 -0.03159 -0.02571 2.86412 R7 2.69251 0.00218 0.00641 -0.02806 -0.02166 2.67086 R8 2.06715 0.00017 0.00203 -0.00984 -0.00781 2.05934 R9 2.79968 0.00212 0.00497 -0.02008 -0.01511 2.78457 R10 2.73066 -0.00208 0.00637 -0.03646 -0.03009 2.70058 R11 2.04690 0.00001 0.00264 -0.01327 -0.01063 2.03627 R12 2.79691 0.00060 0.00495 -0.02351 -0.01857 2.77834 R13 2.07266 0.00008 0.00317 -0.01578 -0.01261 2.06005 R14 2.06195 0.00000 0.00289 -0.01459 -0.01170 2.05025 R15 2.06010 -0.00003 0.00311 -0.01575 -0.01264 2.04747 R16 2.70547 0.00035 0.01167 -0.05809 -0.04642 2.65905 R17 1.83336 -0.00141 0.00566 -0.03072 -0.02506 1.80830 R18 2.72749 -0.00491 0.01336 -0.07803 -0.06467 2.66282 R19 1.82328 0.00152 0.00547 -0.02536 -0.01989 1.80339 A1 1.89702 -0.00029 -0.00056 0.00114 0.00057 1.89759 A2 1.89956 -0.00032 -0.00105 0.00370 0.00265 1.90220 A3 1.92823 0.00018 0.00131 -0.00585 -0.00455 1.92368 A4 1.89601 -0.00031 -0.00119 0.00477 0.00358 1.89959 A5 1.92982 0.00027 0.00132 -0.00531 -0.00399 1.92582 A6 1.91262 0.00044 0.00008 0.00186 0.00194 1.91456 A7 1.92971 -0.00081 -0.00038 0.00161 0.00116 1.93087 A8 1.96004 0.00228 0.00379 -0.01136 -0.00760 1.95245 A9 1.94976 0.00074 0.00003 0.00398 0.00395 1.95371 A10 1.88658 -0.00061 -0.00001 -0.00509 -0.00507 1.88151 A11 1.76681 0.00102 -0.00256 0.01876 0.01618 1.78299 A12 1.96056 -0.00284 -0.00159 -0.00510 -0.00667 1.95389 A13 1.93097 -0.00059 -0.00032 -0.00849 -0.00882 1.92216 A14 1.95229 0.00278 0.00387 -0.00494 -0.00103 1.95126 A15 1.95863 -0.00443 -0.00156 -0.01123 -0.01281 1.94582 A16 1.92457 -0.00110 0.00019 0.00018 0.00030 1.92487 A17 1.87664 0.00102 -0.00172 0.00704 0.00520 1.88184 A18 1.81641 0.00238 -0.00071 0.01943 0.01870 1.83511 A19 2.05999 0.00010 -0.00046 0.00243 0.00197 2.06196 A20 2.12090 -0.00013 0.00164 -0.00886 -0.00722 2.11367 A21 2.08048 0.00002 -0.00140 0.00671 0.00531 2.08579 A22 1.93623 0.00013 0.00141 -0.00652 -0.00512 1.93110 A23 1.94610 0.00001 0.00098 -0.00491 -0.00393 1.94217 A24 1.94462 0.00037 0.00025 0.00066 0.00091 1.94553 A25 1.86433 -0.00015 -0.00082 0.00311 0.00227 1.86660 A26 1.86985 -0.00023 -0.00100 0.00403 0.00302 1.87287 A27 1.89926 -0.00016 -0.00097 0.00423 0.00326 1.90252 A28 1.89247 0.00636 0.00275 0.00582 0.00857 1.90104 A29 1.73562 0.00931 0.00130 0.03794 0.03925 1.77486 A30 1.91067 0.00192 0.00204 -0.00433 -0.00229 1.90838 A31 1.73722 0.00345 0.00105 0.01120 0.01225 1.74947 D1 -1.05227 0.00035 -0.00134 0.01495 0.01362 -1.03865 D2 1.05650 0.00055 0.00098 0.00184 0.00284 1.05934 D3 -3.00562 -0.00083 0.00196 -0.01103 -0.00908 -3.01471 D4 3.13011 0.00042 -0.00237 0.02081 0.01844 -3.13464 D5 -1.04430 0.00063 -0.00005 0.00770 0.00766 -1.03665 D6 1.17675 -0.00076 0.00093 -0.00517 -0.00426 1.17249 D7 1.04062 0.00035 -0.00178 0.01705 0.01527 1.05589 D8 -3.13379 0.00055 0.00054 0.00394 0.00449 -3.12930 D9 -0.91274 -0.00083 0.00152 -0.00893 -0.00743 -0.92017 D10 1.02405 0.00133 -0.00275 0.06394 0.06119 1.08524 D11 -1.12904 0.00119 -0.00557 0.07343 0.06788 -1.06116 D12 3.12007 -0.00076 -0.00618 0.05949 0.05335 -3.10976 D13 -3.12570 0.00136 -0.00076 0.05513 0.05435 -3.07135 D14 1.00439 0.00122 -0.00358 0.06462 0.06105 1.06544 D15 -1.02968 -0.00073 -0.00419 0.05068 0.04652 -0.98316 D16 -1.19123 0.00079 -0.00461 0.07207 0.06742 -1.12381 D17 2.93887 0.00065 -0.00742 0.08156 0.07411 3.01298 D18 0.90480 -0.00130 -0.00804 0.06762 0.05959 0.96438 D19 -1.09223 0.00077 -0.00407 0.08044 0.07642 -1.01581 D20 3.13706 0.00082 -0.00224 0.06646 0.06416 -3.08197 D21 1.12855 0.00214 -0.00021 0.06419 0.06400 1.19255 D22 -0.53623 0.00101 -0.00100 0.00998 0.00897 -0.52726 D23 2.83009 0.00107 0.00033 0.00767 0.00799 2.83808 D24 -2.69293 0.00060 -0.00352 0.02432 0.02081 -2.67211 D25 0.67339 0.00066 -0.00219 0.02201 0.01984 0.69323 D26 1.58217 -0.00134 -0.00125 0.00590 0.00464 1.58682 D27 -1.33469 -0.00128 0.00008 0.00359 0.00367 -1.33103 D28 -1.39591 0.00496 0.01942 0.12167 0.14109 -1.25483 D29 0.73141 0.00214 0.01692 0.10881 0.12566 0.85707 D30 2.77310 0.00249 0.01605 0.12149 0.13762 2.91072 D31 1.47043 -0.00013 0.00030 -0.00702 -0.00672 1.46371 D32 -0.60525 -0.00003 -0.00025 -0.00340 -0.00366 -0.60891 D33 -2.73110 -0.00009 0.00013 -0.00585 -0.00571 -2.73681 D34 -1.44387 -0.00008 0.00152 -0.00879 -0.00726 -1.45113 D35 2.76364 0.00002 0.00097 -0.00517 -0.00420 2.75944 D36 0.63779 -0.00004 0.00135 -0.00761 -0.00626 0.63153 D37 -1.49255 -0.00123 -0.02171 -0.02060 -0.04231 -1.53486 D38 1.62676 0.00459 0.04637 0.31907 0.36544 1.99220 Item Value Threshold Converged? Maximum Force 0.009313 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.606914 0.001800 NO RMS Displacement 0.114025 0.001200 NO Predicted change in Energy=-2.751711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.242887 2.674324 -0.179010 2 6 0 -0.672956 2.141647 0.048697 3 1 0 -0.791845 2.098603 1.124218 4 1 0 -1.509330 2.682717 -0.373914 5 6 0 -0.623860 0.751944 -0.528467 6 1 0 -0.497370 0.789633 -1.608783 7 6 0 0.522662 -0.057037 0.044382 8 1 0 0.394896 -0.179366 1.119688 9 6 0 1.828062 0.560811 -0.248001 10 1 0 1.927316 1.133949 -1.155069 11 6 0 3.032720 0.183724 0.505785 12 1 0 3.483093 -0.715761 0.085691 13 1 0 2.796449 -0.035145 1.541826 14 1 0 3.782316 0.965325 0.472337 15 8 0 -1.861081 0.081471 -0.396839 16 8 0 -2.205833 0.023371 0.966144 17 1 0 -1.773937 -0.785041 1.241129 18 8 0 0.587092 -1.359844 -0.539422 19 8 0 -0.484522 -2.139435 -0.060414 20 1 0 -0.979333 -2.261572 -0.867236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083681 0.000000 3 H 1.760832 1.082929 0.000000 4 H 1.763043 1.082071 1.760788 0.000000 5 C 2.137502 1.505590 2.138475 2.129748 0.000000 6 H 2.478768 2.146162 3.044571 2.476435 1.088349 7 C 2.754725 2.502745 2.746044 3.436600 1.515625 8 H 3.138992 2.770276 2.568563 3.748125 2.149795 9 C 2.642816 2.973578 3.333422 3.956833 2.475301 10 H 2.482488 3.037420 3.676894 3.849600 2.654630 11 C 3.801999 4.215972 4.321633 5.258236 3.842282 12 H 4.696986 5.043698 5.222478 6.056829 4.404363 13 H 4.101607 4.359430 4.195608 5.440272 4.074817 14 H 3.984029 4.627380 4.757333 5.627352 4.523442 15 O 3.346194 2.419601 2.743302 2.625021 1.413356 16 O 3.786180 2.771013 2.516135 3.058266 2.295064 17 H 4.248715 3.346574 3.048536 3.834544 2.610837 18 O 4.064835 3.767498 4.077992 4.556827 2.434374 19 O 4.869853 4.286616 4.411209 4.939804 2.932331 20 H 5.131329 4.507897 4.797100 4.997025 3.053261 6 7 8 9 10 6 H 0.000000 7 C 2.119026 0.000000 8 H 3.029794 1.089758 0.000000 9 C 2.704020 1.473531 2.114805 0.000000 10 H 2.490686 2.197768 3.040992 1.077549 0.000000 11 C 4.159334 2.563444 2.732549 1.470234 2.209815 12 H 4.580561 3.033113 3.300580 2.116628 2.716865 13 H 4.632045 2.722668 2.442632 2.120476 3.065194 14 H 4.762105 3.442922 3.633730 2.121704 2.473441 15 O 1.957040 2.428187 2.730810 3.723130 4.004320 16 O 3.183748 2.881110 2.613134 4.246799 4.776594 17 H 3.497315 2.690086 2.255090 4.123497 4.808697 18 O 2.634358 1.429085 2.045267 2.305178 2.897279 19 O 3.313163 2.315553 2.451100 3.560136 4.210734 20 H 3.176796 2.819044 3.189350 4.028742 4.478953 11 12 13 14 15 11 C 0.000000 12 H 1.090132 0.000000 13 H 1.084947 1.747869 0.000000 14 H 1.083473 1.750737 1.765413 0.000000 15 O 4.977396 5.424814 5.046246 5.777940 0.000000 16 O 5.261186 5.803912 5.035638 6.081862 1.407108 17 H 4.958144 5.382955 4.641249 5.875949 1.855094 18 O 3.075086 3.031902 3.311748 4.079157 2.844515 19 O 4.253074 4.217839 4.214259 5.303703 2.634486 20 H 4.895020 4.817764 5.001708 5.905982 2.547273 16 17 18 19 20 16 O 0.000000 17 H 0.956912 0.000000 18 O 3.461278 3.012511 0.000000 19 O 2.948637 2.278374 1.409103 0.000000 20 H 3.175933 2.693834 1.836917 0.954315 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 0.228338 2.654539 -0.307374 2 6 0 -0.685748 2.127129 -0.061103 3 1 0 -0.812907 2.135395 1.014303 4 1 0 -1.522289 2.641239 -0.515819 5 6 0 -0.622876 0.711481 -0.569816 6 1 0 -0.488043 0.697687 -1.649693 7 6 0 0.524373 -0.060776 0.050313 8 1 0 0.388863 -0.131772 1.129280 9 6 0 1.827947 0.551293 -0.261714 10 1 0 1.930627 1.080507 -1.194720 11 6 0 3.029032 0.219582 0.518638 12 1 0 3.488670 -0.696024 0.146099 13 1 0 2.785974 0.049502 1.562240 14 1 0 3.773688 1.003865 0.453055 15 8 0 -1.856646 0.039541 -0.415280 16 8 0 -2.211845 0.045114 0.946248 17 1 0 -1.776818 -0.745994 1.263392 18 8 0 0.602057 -1.389846 -0.469129 19 8 0 -0.468160 -2.152793 0.038924 20 1 0 -0.955715 -2.317316 -0.764779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1266747 1.2883245 0.9201194 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 514.7224726935 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 = 514.7104987888 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.018871 0.001402 0.008932 Ang= 2.40 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) = -497.833897831 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002475753 0.002821936 -0.000485453 2 6 0.000290313 0.003055046 -0.000204558 3 1 -0.000374723 0.000916752 0.003502568 4 1 -0.003392477 0.002800699 -0.001062150 5 6 -0.000197291 0.001869041 -0.000509575 6 1 -0.000066744 -0.000013667 -0.003673916 7 6 -0.000669533 -0.000898015 -0.002971435 8 1 0.000319675 -0.000443165 0.004306562 9 6 0.001039854 0.001290241 0.000568909 10 1 0.000456710 0.001979724 -0.003185838 11 6 0.001076448 0.000532666 -0.000068875 12 1 0.002619566 -0.003900393 -0.001092724 13 1 -0.000254196 -0.000945116 0.004115500 14 1 0.003697806 0.002689855 0.000235978 15 8 -0.006306045 0.003487360 -0.008913957 16 8 -0.006426533 0.005483216 0.005399379 17 1 0.002505003 -0.010790825 0.001148786 18 8 0.012757925 0.002317002 -0.004741276 19 8 -0.001116879 -0.012024431 0.010934026 20 1 -0.008434631 -0.000227925 -0.003301951 ------------------------------------------------------------------- Cartesian Forces: Max 0.012757925 RMS 0.004240096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016635894 RMS 0.004804596 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= 3.86D-03 DEPred=-2.75D-03 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.04D-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 -0.76858. Iteration 1 RMS(Cart)= 0.07423369 RMS(Int)= 0.01097203 Iteration 2 RMS(Cart)= 0.01792362 RMS(Int)= 0.00087442 Iteration 3 RMS(Cart)= 0.00087069 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000474 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 0.00358 0.00892 0.00000 0.00892 2.05678 R2 2.04644 0.00348 0.00827 0.00000 0.00827 2.05471 R3 2.04482 0.00444 0.00924 0.00000 0.00924 2.05405 R4 2.84515 0.00956 0.01413 0.00000 0.01413 2.85928 R5 2.05668 0.00364 0.00783 0.00000 0.00783 2.06451 R6 2.86412 0.01565 0.01976 0.00000 0.01976 2.88387 R7 2.67086 0.00960 0.01665 0.00000 0.01665 2.68750 R8 2.05934 0.00426 0.00600 0.00000 0.00600 2.06535 R9 2.78457 0.00823 0.01162 0.00000 0.01162 2.79618 R10 2.70058 0.00802 0.02312 0.00000 0.02312 2.72370 R11 2.03627 0.00378 0.00817 0.00000 0.00817 2.04444 R12 2.77834 0.00790 0.01427 0.00000 0.01427 2.79261 R13 2.06005 0.00472 0.00969 0.00000 0.00969 2.06974 R14 2.05025 0.00417 0.00899 0.00000 0.00899 2.05924 R15 2.04747 0.00449 0.00971 0.00000 0.00971 2.05718 R16 2.65905 0.00752 0.03568 0.00000 0.03568 2.69473 R17 1.80830 0.01058 0.01926 0.00000 0.01926 1.82756 R18 2.66282 0.01664 0.04970 0.00000 0.04970 2.71252 R19 1.80339 0.00719 0.01529 0.00000 0.01529 1.81868 A1 1.89759 -0.00106 -0.00044 0.00000 -0.00043 1.89716 A2 1.90220 -0.00104 -0.00203 0.00000 -0.00203 1.90017 A3 1.92368 0.00133 0.00350 0.00000 0.00350 1.92718 A4 1.89959 -0.00104 -0.00275 0.00000 -0.00275 1.89684 A5 1.92582 0.00109 0.00307 0.00000 0.00307 1.92889 A6 1.91456 0.00066 -0.00149 0.00000 -0.00149 1.91306 A7 1.93087 0.00063 -0.00089 0.00000 -0.00088 1.92999 A8 1.95245 -0.00278 0.00584 0.00000 0.00584 1.95829 A9 1.95371 -0.00122 -0.00303 0.00000 -0.00302 1.95069 A10 1.88151 0.00013 0.00390 0.00000 0.00390 1.88541 A11 1.78299 -0.00315 -0.01244 0.00000 -0.01244 1.77056 A12 1.95389 0.00645 0.00513 0.00000 0.00513 1.95901 A13 1.92216 0.00100 0.00678 0.00000 0.00678 1.92894 A14 1.95126 -0.00334 0.00079 0.00000 0.00078 1.95204 A15 1.94582 0.00761 0.00984 0.00000 0.00985 1.95567 A16 1.92487 0.00011 -0.00023 0.00000 -0.00022 1.92465 A17 1.88184 -0.00348 -0.00399 0.00000 -0.00397 1.87787 A18 1.83511 -0.00203 -0.01437 0.00000 -0.01437 1.82074 A19 2.06196 -0.00079 -0.00151 0.00000 -0.00151 2.06045 A20 2.11367 0.00177 0.00555 0.00000 0.00555 2.11922 A21 2.08579 -0.00098 -0.00408 0.00000 -0.00408 2.08171 A22 1.93110 0.00107 0.00394 0.00000 0.00394 1.93504 A23 1.94217 0.00052 0.00302 0.00000 0.00303 1.94519 A24 1.94553 0.00087 -0.00070 0.00000 -0.00070 1.94483 A25 1.86660 -0.00086 -0.00175 0.00000 -0.00174 1.86485 A26 1.87287 -0.00097 -0.00232 0.00000 -0.00232 1.87055 A27 1.90252 -0.00077 -0.00250 0.00000 -0.00250 1.90001 A28 1.90104 0.01270 -0.00658 0.00000 -0.00658 1.89445 A29 1.77486 -0.00221 -0.03017 0.00000 -0.03017 1.74470 A30 1.90838 0.00182 0.00176 0.00000 0.00176 1.91014 A31 1.74947 0.00759 -0.00942 0.00000 -0.00942 1.74005 D1 -1.03865 -0.00075 -0.01047 0.00000 -0.01047 -1.04912 D2 1.05934 -0.00201 -0.00218 0.00000 -0.00218 1.05716 D3 -3.01471 0.00345 0.00698 0.00000 0.00698 -3.00772 D4 -3.13464 -0.00098 -0.01417 0.00000 -0.01417 3.13437 D5 -1.03665 -0.00224 -0.00589 0.00000 -0.00589 -1.04253 D6 1.17249 0.00322 0.00327 0.00000 0.00328 1.17577 D7 1.05589 -0.00079 -0.01174 0.00000 -0.01174 1.04415 D8 -3.12930 -0.00206 -0.00345 0.00000 -0.00345 -3.13276 D9 -0.92017 0.00340 0.00571 0.00000 0.00571 -0.91445 D10 1.08524 -0.00176 -0.04703 0.00000 -0.04702 1.03821 D11 -1.06116 -0.00029 -0.05217 0.00000 -0.05217 -1.11333 D12 -3.10976 -0.00055 -0.04101 0.00000 -0.04101 3.13241 D13 -3.07135 -0.00263 -0.04178 0.00000 -0.04177 -3.11312 D14 1.06544 -0.00116 -0.04692 0.00000 -0.04692 1.01852 D15 -0.98316 -0.00142 -0.03576 0.00000 -0.03576 -1.01892 D16 -1.12381 -0.00306 -0.05182 0.00000 -0.05181 -1.17562 D17 3.01298 -0.00158 -0.05696 0.00000 -0.05696 2.95602 D18 0.96438 -0.00184 -0.04580 0.00000 -0.04580 0.91858 D19 -1.01581 -0.00480 -0.05873 0.00000 -0.05874 -1.07455 D20 -3.08197 -0.00316 -0.04931 0.00000 -0.04930 -3.13127 D21 1.19255 -0.00435 -0.04919 0.00000 -0.04919 1.14336 D22 -0.52726 -0.00237 -0.00689 0.00000 -0.00689 -0.53415 D23 2.83808 -0.00226 -0.00614 0.00000 -0.00614 2.83194 D24 -2.67211 -0.00140 -0.01600 0.00000 -0.01600 -2.68811 D25 0.69323 -0.00129 -0.01525 0.00000 -0.01525 0.67798 D26 1.58682 0.00373 -0.00357 0.00000 -0.00357 1.58325 D27 -1.33103 0.00383 -0.00282 0.00000 -0.00282 -1.33384 D28 -1.25483 -0.00783 -0.10844 0.00000 -0.10843 -1.36326 D29 0.85707 -0.00420 -0.09658 0.00000 -0.09657 0.76050 D30 2.91072 -0.00676 -0.10577 0.00000 -0.10579 2.80494 D31 1.46371 -0.00015 0.00517 0.00000 0.00517 1.46887 D32 -0.60891 -0.00011 0.00281 0.00000 0.00281 -0.60610 D33 -2.73681 -0.00009 0.00439 0.00000 0.00439 -2.73242 D34 -1.45113 -0.00007 0.00558 0.00000 0.00558 -1.44555 D35 2.75944 -0.00003 0.00323 0.00000 0.00323 2.76267 D36 0.63153 -0.00002 0.00481 0.00000 0.00481 0.63634 D37 -1.53486 -0.00578 0.03252 0.00000 0.03252 -1.50234 D38 1.99220 -0.00631 -0.28087 0.00000 -0.28087 1.71133 Item Value Threshold Converged? Maximum Force 0.016636 0.000450 NO RMS Force 0.004805 0.000300 NO Maximum Displacement 0.443836 0.001800 NO RMS Displacement 0.086698 0.001200 NO Predicted change in Energy=-3.252970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.222376 2.711419 -0.113274 2 6 0 -0.697858 2.159915 0.070121 3 1 0 -0.853324 2.088448 1.143877 4 1 0 -1.529017 2.707815 -0.366295 5 6 0 -0.618719 0.780786 -0.547223 6 1 0 -0.469817 0.851440 -1.627213 7 6 0 0.524443 -0.046443 0.033979 8 1 0 0.399692 -0.167495 1.113001 9 6 0 1.844384 0.551385 -0.265693 10 1 0 1.952039 1.112598 -1.184332 11 6 0 3.053214 0.170171 0.494081 12 1 0 3.501063 -0.741012 0.083265 13 1 0 2.819142 -0.035981 1.538190 14 1 0 3.812358 0.949210 0.450764 15 8 0 -1.865311 0.099762 -0.478171 16 8 0 -2.217613 -0.063303 0.893958 17 1 0 -1.747828 -0.885408 1.090782 18 8 0 0.589343 -1.363635 -0.547571 19 8 0 -0.419390 -2.196843 0.042863 20 1 0 -1.101750 -2.128506 -0.632368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088403 0.000000 3 H 1.767952 1.087304 0.000000 4 H 1.769580 1.086958 1.766577 0.000000 5 C 2.150138 1.513067 2.150544 2.138882 0.000000 6 H 2.496130 2.155238 3.058792 2.481521 1.092494 7 C 2.778260 2.522566 2.772702 3.458736 1.526081 8 H 3.134221 2.776518 2.580753 3.765056 2.166274 9 C 2.705529 3.027066 3.409850 4.005015 2.489730 10 H 2.587494 3.113274 3.773977 3.915566 2.669233 11 C 3.852332 4.267243 4.400348 5.308175 3.865263 12 H 4.765259 5.103576 5.300135 6.115408 4.436889 13 H 4.125377 4.398463 4.260949 5.482879 4.103041 14 H 4.038748 4.685375 4.852510 5.682479 4.545193 15 O 3.363382 2.430597 2.758628 2.632023 1.422165 16 O 3.829771 2.816214 2.560035 3.121137 2.312131 17 H 4.274181 3.379080 3.105926 3.883581 2.595024 18 O 4.114528 3.801820 4.105991 4.593149 2.461292 19 O 4.952502 4.365733 4.445700 5.045230 3.042073 20 H 5.044565 4.364307 4.582518 4.862443 2.950347 6 7 8 9 10 6 H 0.000000 7 C 2.134083 0.000000 8 H 3.050091 1.092934 0.000000 9 C 2.701721 1.479677 2.122433 0.000000 10 H 2.475830 2.205830 3.053876 1.081872 0.000000 11 C 4.168425 2.579399 2.745589 1.477786 2.217617 12 H 4.607552 3.056979 3.317798 2.129941 2.728030 13 H 4.650221 2.743794 2.460045 2.132873 3.079485 14 H 4.760732 3.460552 3.651284 2.131783 2.482141 15 O 1.957733 2.448387 2.780916 3.743119 4.012064 16 O 3.201226 2.873798 2.628520 4.268776 4.805000 17 H 3.469503 2.642709 2.264450 4.099803 4.780919 18 O 2.682165 1.441321 2.055290 2.306921 2.897263 19 O 3.476166 2.348429 2.436051 3.573882 4.252303 20 H 3.204549 2.724611 3.024269 3.999496 4.487209 11 12 13 14 15 11 C 0.000000 12 H 1.095259 0.000000 13 H 1.089703 1.754678 0.000000 14 H 1.088612 1.757501 1.771884 0.000000 15 O 5.014192 5.460777 5.101788 5.815531 0.000000 16 O 5.291127 5.815476 5.077862 6.130428 1.425989 17 H 4.951798 5.346662 4.666789 5.889916 1.856334 18 O 3.083547 3.043637 3.329425 4.090690 2.858614 19 O 4.226740 4.182228 4.170542 5.288829 2.763432 20 H 4.880218 4.860366 4.946047 5.898640 2.360505 16 17 18 19 20 16 O 0.000000 17 H 0.967106 0.000000 18 O 3.412897 2.894006 0.000000 19 O 2.917183 2.140735 1.435405 0.000000 20 H 2.799979 2.220801 1.857959 0.962404 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 0.183245 2.712717 -0.143917 2 6 0 -0.729812 2.152146 0.047677 3 1 0 -0.883834 2.093534 1.122420 4 1 0 -1.568084 2.683364 -0.395703 5 6 0 -0.633442 0.765747 -0.550638 6 1 0 -0.485977 0.823377 -1.631599 7 6 0 0.520431 -0.038788 0.041160 8 1 0 0.397755 -0.146514 1.121832 9 6 0 1.832516 0.571574 -0.267603 10 1 0 1.932578 1.121380 -1.193967 11 6 0 3.046466 0.216276 0.496555 12 1 0 3.505666 -0.694725 0.098049 13 1 0 2.815544 0.021594 1.543564 14 1 0 3.795620 1.004227 0.441995 15 8 0 -1.871238 0.069953 -0.471374 16 8 0 -2.220770 -0.078627 0.903106 17 1 0 -1.740472 -0.891900 1.110940 18 8 0 0.601793 -1.362949 -0.522209 19 8 0 -0.395975 -2.200682 0.080328 20 1 0 -1.079477 -2.150347 -0.595329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907675 1.2788964 0.9060350 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 511.2149862324 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 = 511.2029796706 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004161 0.000305 0.002662 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.014731 -0.001101 -0.006269 Ang= -1.84 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) = -497.838254498 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000277694 0.000680277 0.000016704 2 6 0.000237375 0.001584344 -0.000077329 3 1 0.000003448 0.000401726 0.000721571 4 1 -0.000749900 0.000876900 -0.000082716 5 6 -0.000969743 0.000373103 -0.001654457 6 1 0.000434804 0.000048643 -0.000765235 7 6 0.002687023 -0.002042062 -0.003038026 8 1 0.000152581 -0.000157090 0.001080547 9 6 0.001050544 0.001892674 0.000438516 10 1 0.000110120 0.000599599 -0.000652292 11 6 0.000389231 0.000182720 -0.000096389 12 1 0.000673219 -0.000978840 -0.000141200 13 1 0.000008398 -0.000207117 0.000954993 14 1 0.000990702 0.000433385 0.000111135 15 8 -0.001046583 0.000224046 0.001226541 16 8 0.000054343 -0.001588091 -0.002275846 17 1 -0.001425365 -0.002131040 0.002711300 18 8 -0.001451415 -0.000902127 0.003247412 19 8 0.001864471 0.002342025 -0.001285562 20 1 -0.003290945 -0.001633072 -0.000439667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290945 RMS 0.001310525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008326113 RMS 0.001647731 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 --- 0.00254 0.00406 0.00539 0.00553 0.00871 Eigenvalues --- 0.00893 0.00955 0.01157 0.03560 0.04260 Eigenvalues --- 0.04766 0.05205 0.05357 0.05662 0.05747 Eigenvalues --- 0.07171 0.07344 0.07618 0.08769 0.13490 Eigenvalues --- 0.15654 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16740 0.17305 0.17441 Eigenvalues --- 0.19879 0.21714 0.22141 0.23721 0.25945 Eigenvalues --- 0.29400 0.30034 0.32194 0.33325 0.33407 Eigenvalues --- 0.33793 0.33856 0.33989 0.34046 0.34201 Eigenvalues --- 0.34242 0.34348 0.34890 0.35748 0.37065 Eigenvalues --- 0.38218 0.41217 0.51081 0.52451 RFO step: Lambda=-2.17713362D-03 EMin= 2.54233279D-03 Quartic linear search produced a step of -0.00287. Iteration 1 RMS(Cart)= 0.08122291 RMS(Int)= 0.01283997 Iteration 2 RMS(Cart)= 0.02068256 RMS(Int)= 0.00123779 Iteration 3 RMS(Cart)= 0.00120476 RMS(Int)= 0.00004460 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00004457 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00058 0.00001 -0.00582 -0.00581 2.05097 R2 2.05471 0.00069 0.00001 -0.00508 -0.00507 2.04964 R3 2.05405 0.00105 0.00001 -0.00501 -0.00500 2.04905 R4 2.85928 0.00348 0.00001 -0.00217 -0.00215 2.85713 R5 2.06451 0.00082 0.00001 -0.00437 -0.00437 2.06015 R6 2.88387 0.00271 0.00002 -0.00699 -0.00698 2.87690 R7 2.68750 0.00387 0.00001 -0.00618 -0.00617 2.68134 R8 2.06535 0.00107 0.00001 -0.00222 -0.00221 2.06314 R9 2.79618 0.00353 0.00001 -0.00123 -0.00122 2.79497 R10 2.72370 -0.00057 0.00002 -0.01966 -0.01964 2.70406 R11 2.04444 0.00088 0.00001 -0.00461 -0.00460 2.03984 R12 2.79261 0.00226 0.00001 -0.00615 -0.00614 2.78647 R13 2.06974 0.00114 0.00001 -0.00507 -0.00506 2.06468 R14 2.05924 0.00095 0.00001 -0.00502 -0.00501 2.05423 R15 2.05718 0.00100 0.00001 -0.00549 -0.00548 2.05170 R16 2.69473 0.00118 0.00003 -0.02745 -0.02742 2.66731 R17 1.82756 0.00167 0.00002 -0.01285 -0.01284 1.81473 R18 2.71252 -0.00012 0.00004 -0.03974 -0.03970 2.67283 R19 1.81868 0.00253 0.00001 -0.00903 -0.00902 1.80966 A1 1.89716 -0.00045 0.00000 -0.00182 -0.00182 1.89534 A2 1.90017 -0.00048 0.00000 -0.00075 -0.00075 1.89942 A3 1.92718 0.00042 0.00000 -0.00067 -0.00067 1.92650 A4 1.89684 -0.00047 0.00000 -0.00006 -0.00007 1.89677 A5 1.92889 0.00045 0.00000 -0.00030 -0.00030 1.92859 A6 1.91306 0.00050 0.00000 0.00356 0.00356 1.91662 A7 1.92999 -0.00050 0.00000 -0.00366 -0.00367 1.92632 A8 1.95829 0.00079 0.00001 0.00052 0.00050 1.95879 A9 1.95069 0.00100 0.00000 0.01064 0.01064 1.96132 A10 1.88541 -0.00010 0.00000 -0.00665 -0.00666 1.87875 A11 1.77056 -0.00031 -0.00001 0.00024 0.00023 1.77079 A12 1.95901 -0.00105 0.00000 -0.00193 -0.00196 1.95706 A13 1.92894 0.00004 0.00001 -0.00947 -0.00957 1.91937 A14 1.95204 0.00140 0.00000 0.00791 0.00793 1.95997 A15 1.95567 -0.00243 0.00001 -0.01218 -0.01241 1.94326 A16 1.92465 -0.00093 0.00000 -0.00329 -0.00323 1.92142 A17 1.87787 -0.00029 0.00000 -0.00822 -0.00839 1.86948 A18 1.82074 0.00222 -0.00001 0.02639 0.02641 1.84715 A19 2.06045 -0.00009 0.00000 0.00061 0.00061 2.06106 A20 2.11922 0.00028 0.00000 -0.00355 -0.00354 2.11568 A21 2.08171 -0.00020 0.00000 0.00223 0.00222 2.08394 A22 1.93504 0.00034 0.00000 -0.00157 -0.00157 1.93347 A23 1.94519 0.00012 0.00000 -0.00195 -0.00195 1.94325 A24 1.94483 0.00049 0.00000 0.00313 0.00313 1.94795 A25 1.86485 -0.00031 0.00000 -0.00041 -0.00041 1.86444 A26 1.87055 -0.00040 0.00000 0.00008 0.00008 1.87063 A27 1.90001 -0.00030 0.00000 0.00067 0.00067 1.90069 A28 1.89445 0.00833 -0.00001 0.03143 0.03142 1.92588 A29 1.74470 0.00541 -0.00003 0.04602 0.04599 1.79069 A30 1.91014 -0.00054 0.00000 -0.00370 -0.00370 1.90644 A31 1.74005 0.00490 -0.00001 0.03182 0.03182 1.77187 D1 -1.04912 0.00001 -0.00001 0.01453 0.01451 -1.03461 D2 1.05716 0.00008 0.00000 0.00384 0.00383 1.06099 D3 -3.00772 0.00012 0.00001 0.01031 0.01033 -2.99739 D4 3.13437 0.00002 -0.00001 0.01743 0.01742 -3.13139 D5 -1.04253 0.00008 -0.00001 0.00675 0.00674 -1.03579 D6 1.17577 0.00012 0.00000 0.01322 0.01324 1.18901 D7 1.04415 0.00000 -0.00001 0.01544 0.01542 1.05957 D8 -3.13276 0.00007 0.00000 0.00475 0.00474 -3.12801 D9 -0.91445 0.00011 0.00000 0.01123 0.01124 -0.90321 D10 1.03821 0.00058 -0.00004 -0.06362 -0.06372 0.97450 D11 -1.11333 0.00075 -0.00005 -0.05812 -0.05820 -1.17153 D12 3.13241 -0.00138 -0.00004 -0.08863 -0.08861 3.04381 D13 -3.11312 0.00039 -0.00004 -0.07245 -0.07253 3.09753 D14 1.01852 0.00056 -0.00004 -0.06695 -0.06702 0.95150 D15 -1.01892 -0.00157 -0.00003 -0.09746 -0.09742 -1.11634 D16 -1.17562 -0.00056 -0.00004 -0.07688 -0.07696 -1.25258 D17 2.95602 -0.00039 -0.00005 -0.07138 -0.07145 2.88458 D18 0.91858 -0.00252 -0.00004 -0.10189 -0.10185 0.81673 D19 -1.07455 -0.00128 -0.00005 -0.02970 -0.02975 -1.10430 D20 -3.13127 -0.00096 -0.00004 -0.03027 -0.03032 3.12159 D21 1.14336 -0.00024 -0.00004 -0.02190 -0.02194 1.12142 D22 -0.53415 0.00046 -0.00001 0.00673 0.00663 -0.52752 D23 2.83194 0.00053 -0.00001 0.01000 0.00989 2.84184 D24 -2.68811 0.00008 -0.00001 0.01573 0.01572 -2.67240 D25 0.67798 0.00015 -0.00001 0.01900 0.01899 0.69696 D26 1.58325 -0.00032 0.00000 0.01281 0.01290 1.59615 D27 -1.33384 -0.00026 0.00000 0.01608 0.01617 -1.31767 D28 -1.36326 0.00166 -0.00009 0.07162 0.07145 -1.29181 D29 0.76050 0.00001 -0.00008 0.04671 0.04669 0.80719 D30 2.80494 -0.00010 -0.00009 0.05212 0.05205 2.85698 D31 1.46887 -0.00013 0.00000 -0.01077 -0.01077 1.45811 D32 -0.60610 -0.00005 0.00000 -0.00796 -0.00796 -0.61405 D33 -2.73242 -0.00009 0.00000 -0.00965 -0.00965 -2.74207 D34 -1.44555 -0.00008 0.00000 -0.00725 -0.00724 -1.45279 D35 2.76267 0.00001 0.00000 -0.00443 -0.00443 2.75824 D36 0.63634 -0.00004 0.00000 -0.00613 -0.00613 0.63022 D37 -1.50234 -0.00277 0.00003 -0.31208 -0.31206 -1.81439 D38 1.71133 0.00044 -0.00024 0.07509 0.07485 1.78618 Item Value Threshold Converged? Maximum Force 0.008326 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.473789 0.001800 NO RMS Displacement 0.094352 0.001200 NO Predicted change in Energy=-1.286981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.205744 2.733435 -0.079179 2 6 0 -0.702854 2.164753 0.091075 3 1 0 -0.863786 2.081979 1.160492 4 1 0 -1.538217 2.700915 -0.345306 5 6 0 -0.590736 0.793223 -0.535230 6 1 0 -0.418739 0.878995 -1.608338 7 6 0 0.556634 -0.016406 0.052743 8 1 0 0.445611 -0.087875 1.136493 9 6 0 1.878078 0.555075 -0.285974 10 1 0 1.977625 1.086590 -1.220195 11 6 0 3.089841 0.175317 0.463480 12 1 0 3.508678 -0.756709 0.076651 13 1 0 2.868787 0.008535 1.514671 14 1 0 3.863692 0.932541 0.382651 15 8 0 -1.818343 0.082458 -0.502431 16 8 0 -2.210592 -0.158123 0.831936 17 1 0 -1.998546 -1.087478 0.948284 18 8 0 0.566547 -1.352830 -0.458557 19 8 0 -0.485912 -2.087019 0.136270 20 1 0 -1.136087 -2.093054 -0.566793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085327 0.000000 3 H 1.762122 1.084622 0.000000 4 H 1.764449 1.084311 1.762205 0.000000 5 C 2.146342 1.511927 2.147306 2.138477 0.000000 6 H 2.483395 2.149860 3.051501 2.483520 1.090183 7 C 2.775275 2.518975 2.765488 3.454081 1.522389 8 H 3.081425 2.736093 2.534435 3.729430 2.155228 9 C 2.754036 3.065035 3.455651 4.034752 2.492767 10 H 2.674617 3.172827 3.838240 3.966437 2.674270 11 C 3.893129 4.298962 4.444362 5.334013 3.863402 12 H 4.807781 5.125636 5.324594 6.132239 4.425142 13 H 4.130040 4.408234 4.284474 5.489090 4.097088 14 H 4.103302 4.738850 4.926996 5.730418 4.550148 15 O 3.362105 2.435676 2.770303 2.638082 1.418901 16 O 3.876843 2.866688 2.634367 3.164188 2.323389 17 H 4.529233 3.604252 3.373154 4.029541 2.778449 18 O 4.119668 3.779797 4.057719 4.568994 2.439411 19 O 4.874585 4.257543 4.309566 4.925806 2.959340 20 H 5.033216 4.330058 4.526429 4.815901 2.937515 6 7 8 9 10 6 H 0.000000 7 C 2.124214 0.000000 8 H 3.035792 1.091764 0.000000 9 C 2.670007 1.479032 2.118670 0.000000 10 H 2.436455 2.203676 3.046377 1.079437 0.000000 11 C 4.134939 2.573441 2.741199 1.474539 2.214091 12 H 4.575950 3.043548 3.309530 2.123942 2.724643 13 H 4.617219 2.735673 2.454404 2.126625 3.071785 14 H 4.722936 3.456295 3.645930 2.128897 2.479938 15 O 1.953559 2.441005 2.800102 3.732794 3.991596 16 O 3.200201 2.878327 2.674528 4.298325 4.827185 17 H 3.591535 2.911724 2.647363 4.387436 5.023824 18 O 2.697004 1.430928 2.039343 2.321637 2.919247 19 O 3.441715 2.319767 2.421727 3.570350 4.240378 20 H 3.229934 2.749836 3.069804 4.022019 4.498030 11 12 13 14 15 11 C 0.000000 12 H 1.092581 0.000000 13 H 1.087053 1.750132 0.000000 14 H 1.085710 1.753065 1.767793 0.000000 15 O 5.003186 5.423715 5.103269 5.813048 0.000000 16 O 5.323676 5.799897 5.127767 6.187756 1.411479 17 H 5.265109 5.585577 5.021252 6.226255 1.872377 18 O 3.090695 3.049253 3.323741 4.098990 2.783824 19 O 4.243965 4.210705 4.188717 5.300708 2.624869 20 H 4.905653 4.875827 4.978774 5.920596 2.280891 16 17 18 19 20 16 O 0.000000 17 H 0.960313 0.000000 18 O 3.287126 2.937570 0.000000 19 O 2.679386 1.986583 1.414398 0.000000 20 H 2.618198 2.012580 1.859734 0.957633 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 0.283620 2.722581 -0.031089 2 6 0 -0.642697 2.180342 0.129687 3 1 0 -0.805536 2.082904 1.197579 4 1 0 -1.460651 2.751116 -0.295633 5 6 0 -0.575159 0.817806 -0.522123 6 1 0 -0.401168 0.917953 -1.593663 7 6 0 0.545937 -0.039099 0.049300 8 1 0 0.433354 -0.127112 1.131672 9 6 0 1.884871 0.495795 -0.280365 10 1 0 2.000879 1.041123 -1.204673 11 6 0 3.084259 0.063389 0.460417 12 1 0 3.472649 -0.874265 0.055829 13 1 0 2.858616 -0.115727 1.508600 14 1 0 3.882022 0.796710 0.392718 15 8 0 -1.824978 0.146398 -0.501025 16 8 0 -2.223924 -0.106229 0.829124 17 1 0 -2.041817 -1.043926 0.927928 18 8 0 0.512525 -1.365407 -0.486747 19 8 0 -0.562637 -2.076311 0.095631 20 1 0 -1.213112 -2.048354 -0.606624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1810548 1.2775763 0.9115116 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 514.5692686096 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 = 514.5575135667 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 -0.010585 0.001456 0.022246 Ang= -2.83 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) = -497.834461972 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0053 = 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 0.002335981 0.001590009 -0.000320966 2 6 -0.001103676 -0.000243361 -0.000080817 3 1 -0.000517729 0.000041892 0.002944658 4 1 -0.002100590 0.001735691 -0.000952567 5 6 0.001146788 0.000422644 0.001220347 6 1 -0.000903421 0.000118884 -0.002495075 7 6 -0.000956554 0.000708822 0.002804423 8 1 -0.000656388 0.000182875 0.002344299 9 6 -0.000861949 0.000220485 -0.000340679 10 1 0.000343330 0.001636434 -0.002154569 11 6 0.000347339 0.000255487 -0.000017922 12 1 0.001493351 -0.002599471 -0.000661090 13 1 -0.000213294 -0.000493138 0.002734117 14 1 0.002321698 0.001795563 -0.000104655 15 8 -0.003536340 -0.001032056 -0.008395517 16 8 -0.010035509 0.012546986 0.008341673 17 1 0.007169585 -0.002267356 0.000493595 18 8 0.006591277 0.000052007 -0.005176200 19 8 0.001869530 -0.014527760 0.006901564 20 1 -0.002733427 -0.000144636 -0.007084618 ------------------------------------------------------------------- Cartesian Forces: Max 0.014527760 RMS 0.003968509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032791010 RMS 0.006191147 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= 3.79D-03 DEPred=-1.29D-03 R=-2.95D+00 Trust test=-2.95D+00 RLast= 4.27D-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 -0.81127. Iteration 1 RMS(Cart)= 0.06747911 RMS(Int)= 0.00727567 Iteration 2 RMS(Cart)= 0.01214769 RMS(Int)= 0.00035745 Iteration 3 RMS(Cart)= 0.00036868 RMS(Int)= 0.00000683 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00284 0.00471 0.00000 0.00471 2.05569 R2 2.04964 0.00298 0.00411 0.00000 0.00411 2.05375 R3 2.04905 0.00286 0.00406 0.00000 0.00406 2.05311 R4 2.85713 0.00359 0.00175 0.00000 0.00175 2.85888 R5 2.06015 0.00232 0.00354 0.00000 0.00354 2.06369 R6 2.87690 0.01226 0.00566 0.00000 0.00566 2.88256 R7 2.68134 0.00092 0.00500 0.00000 0.00500 2.68634 R8 2.06314 0.00238 0.00179 0.00000 0.00179 2.06493 R9 2.79497 0.00351 0.00099 0.00000 0.00099 2.79595 R10 2.70406 0.01561 0.01593 0.00000 0.01593 2.72000 R11 2.03984 0.00270 0.00373 0.00000 0.00373 2.04357 R12 2.78647 0.00450 0.00498 0.00000 0.00498 2.79145 R13 2.06468 0.00302 0.00411 0.00000 0.00411 2.06878 R14 2.05423 0.00276 0.00406 0.00000 0.00406 2.05830 R15 2.05170 0.00292 0.00445 0.00000 0.00445 2.05614 R16 2.66731 0.00740 0.02224 0.00000 0.02224 2.68955 R17 1.81473 0.00384 0.01041 0.00000 0.01041 1.82514 R18 2.67283 0.00818 0.03221 0.00000 0.03221 2.70503 R19 1.80966 0.00706 0.00731 0.00000 0.00731 1.81698 A1 1.89534 -0.00021 0.00148 0.00000 0.00148 1.89681 A2 1.89942 -0.00028 0.00061 0.00000 0.00061 1.90003 A3 1.92650 0.00007 0.00054 0.00000 0.00054 1.92705 A4 1.89677 -0.00035 0.00005 0.00000 0.00005 1.89683 A5 1.92859 0.00027 0.00025 0.00000 0.00025 1.92884 A6 1.91662 0.00047 -0.00289 0.00000 -0.00289 1.91374 A7 1.92632 0.00136 0.00298 0.00000 0.00298 1.92930 A8 1.95879 0.00155 -0.00041 0.00000 -0.00040 1.95839 A9 1.96132 -0.00961 -0.00863 0.00000 -0.00863 1.95269 A10 1.87875 -0.00372 0.00541 0.00000 0.00541 1.88415 A11 1.77079 0.00225 -0.00019 0.00000 -0.00019 1.77060 A12 1.95706 0.00834 0.00159 0.00000 0.00159 1.95865 A13 1.91937 -0.00096 0.00776 0.00000 0.00778 1.92715 A14 1.95997 -0.00540 -0.00643 0.00000 -0.00644 1.95354 A15 1.94326 0.01386 0.01007 0.00000 0.01011 1.95337 A16 1.92142 0.00208 0.00262 0.00000 0.00262 1.92403 A17 1.86948 0.00106 0.00680 0.00000 0.00683 1.87631 A18 1.84715 -0.01055 -0.02143 0.00000 -0.02143 1.82572 A19 2.06106 -0.00019 -0.00049 0.00000 -0.00049 2.06056 A20 2.11568 0.00070 0.00287 0.00000 0.00287 2.11856 A21 2.08394 -0.00048 -0.00180 0.00000 -0.00180 2.08213 A22 1.93347 0.00059 0.00127 0.00000 0.00127 1.93475 A23 1.94325 0.00031 0.00158 0.00000 0.00158 1.94483 A24 1.94795 0.00028 -0.00254 0.00000 -0.00254 1.94542 A25 1.86444 -0.00047 0.00033 0.00000 0.00033 1.86478 A26 1.87063 -0.00045 -0.00007 0.00000 -0.00007 1.87056 A27 1.90069 -0.00034 -0.00055 0.00000 -0.00055 1.90014 A28 1.92588 -0.01581 -0.02549 0.00000 -0.02549 1.90039 A29 1.79069 -0.00367 -0.03731 0.00000 -0.03731 1.75338 A30 1.90644 0.03279 0.00300 0.00000 0.00300 1.90944 A31 1.77187 -0.00421 -0.02581 0.00000 -0.02581 1.74606 D1 -1.03461 0.00022 -0.01177 0.00000 -0.01177 -1.04638 D2 1.06099 -0.00253 -0.00311 0.00000 -0.00311 1.05788 D3 -2.99739 0.00215 -0.00838 0.00000 -0.00839 -3.00578 D4 -3.13139 0.00027 -0.01413 0.00000 -0.01413 3.13766 D5 -1.03579 -0.00249 -0.00547 0.00000 -0.00546 -1.04126 D6 1.18901 0.00220 -0.01074 0.00000 -0.01074 1.17827 D7 1.05957 0.00023 -0.01251 0.00000 -0.01251 1.04706 D8 -3.12801 -0.00252 -0.00385 0.00000 -0.00385 -3.13186 D9 -0.90321 0.00216 -0.00912 0.00000 -0.00912 -0.91233 D10 0.97450 -0.00159 0.05169 0.00000 0.05170 1.02620 D11 -1.17153 0.00020 0.04722 0.00000 0.04722 -1.12431 D12 3.04381 0.00780 0.07188 0.00000 0.07187 3.11568 D13 3.09753 -0.00144 0.05884 0.00000 0.05885 -3.12680 D14 0.95150 0.00035 0.05437 0.00000 0.05437 1.00588 D15 -1.11634 0.00795 0.07904 0.00000 0.07902 -1.03732 D16 -1.25258 0.00328 0.06244 0.00000 0.06244 -1.19014 D17 2.88458 0.00508 0.05796 0.00000 0.05797 2.94254 D18 0.81673 0.01267 0.08263 0.00000 0.08262 0.89935 D19 -1.10430 0.00780 0.02414 0.00000 0.02414 -1.08017 D20 3.12159 0.00922 0.02460 0.00000 0.02460 -3.13699 D21 1.12142 0.00889 0.01780 0.00000 0.01780 1.13922 D22 -0.52752 -0.00337 -0.00537 0.00000 -0.00536 -0.53288 D23 2.84184 -0.00343 -0.00803 0.00000 -0.00801 2.83382 D24 -2.67240 0.00014 -0.01275 0.00000 -0.01275 -2.68515 D25 0.69696 0.00008 -0.01540 0.00000 -0.01540 0.68156 D26 1.59615 0.00358 -0.01047 0.00000 -0.01048 1.58567 D27 -1.31767 0.00352 -0.01312 0.00000 -0.01313 -1.33081 D28 -1.29181 -0.00562 -0.05796 0.00000 -0.05795 -1.34976 D29 0.80719 0.00198 -0.03788 0.00000 -0.03789 0.76930 D30 2.85698 -0.00032 -0.04222 0.00000 -0.04223 2.81476 D31 1.45811 -0.00002 0.00873 0.00000 0.00873 1.46684 D32 -0.61405 -0.00002 0.00645 0.00000 0.00645 -0.60760 D33 -2.74207 0.00000 0.00783 0.00000 0.00783 -2.73424 D34 -1.45279 -0.00012 0.00587 0.00000 0.00587 -1.44692 D35 2.75824 -0.00012 0.00359 0.00000 0.00359 2.76183 D36 0.63022 -0.00010 0.00497 0.00000 0.00497 0.63519 D37 -1.81439 0.01091 0.25316 0.00000 0.25316 -1.56123 D38 1.78618 0.00278 -0.06072 0.00000 -0.06072 1.72546 Item Value Threshold Converged? Maximum Force 0.032791 0.000450 NO RMS Force 0.006191 0.000300 NO Maximum Displacement 0.386110 0.001800 NO RMS Displacement 0.076279 0.001200 NO Predicted change in Energy=-3.355341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.219423 2.715964 -0.107137 2 6 0 -0.698726 2.161261 0.073598 3 1 0 -0.855521 2.087775 1.146513 4 1 0 -1.530550 2.706958 -0.363067 5 6 0 -0.613281 0.783446 -0.545308 6 1 0 -0.459701 0.856794 -1.624022 7 6 0 0.530509 -0.040469 0.037535 8 1 0 0.408097 -0.152096 1.117618 9 6 0 1.850882 0.552416 -0.269364 10 1 0 1.957235 1.107992 -1.191035 11 6 0 3.060139 0.171504 0.488688 12 1 0 3.502547 -0.743761 0.082423 13 1 0 2.828276 -0.027154 1.534221 14 1 0 3.822183 0.946512 0.438337 15 8 0 -1.856461 0.096811 -0.483353 16 8 0 -2.217039 -0.080826 0.881957 17 1 0 -1.794225 -0.929452 1.066016 18 8 0 0.584965 -1.361733 -0.530842 19 8 0 -0.432689 -2.176218 0.060781 20 1 0 -1.108636 -2.121402 -0.620819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087822 0.000000 3 H 1.766851 1.086798 0.000000 4 H 1.768611 1.086459 1.765752 0.000000 5 C 2.149422 1.512852 2.149933 2.138807 0.000000 6 H 2.493724 2.154224 3.057425 2.481901 1.092058 7 C 2.777702 2.521891 2.771342 3.457861 1.525384 8 H 3.124322 2.768873 2.571885 3.758320 2.164202 9 C 2.714574 3.034223 3.418575 4.010600 2.490305 10 H 2.603920 3.124548 3.786252 3.925158 2.670177 11 C 3.859916 4.273231 4.408767 5.313045 3.864924 12 H 4.773315 5.107830 5.304964 6.118659 4.434686 13 H 4.126120 4.400264 4.265396 5.484016 4.101929 14 H 4.050726 4.695452 4.866715 5.691500 4.546151 15 O 3.363152 2.431563 2.760847 2.633164 1.421549 16 O 3.838839 2.825893 2.574208 3.129391 2.314323 17 H 4.326676 3.426006 3.160902 3.916029 2.631542 18 O 4.115915 3.797986 4.097270 4.588878 2.457192 19 O 4.938308 4.345649 4.420321 5.022983 3.026478 20 H 5.042591 4.357918 4.572166 4.853608 2.947749 6 7 8 9 10 6 H 0.000000 7 C 2.132222 0.000000 8 H 3.047543 1.092714 0.000000 9 C 2.695652 1.479556 2.121717 0.000000 10 H 2.468230 2.205424 3.052462 1.081412 0.000000 11 C 4.162024 2.578275 2.744739 1.477173 2.216952 12 H 4.601428 3.054446 3.316220 2.128809 2.727393 13 H 4.643991 2.742258 2.458950 2.131694 3.078033 14 H 4.753515 3.459753 3.650252 2.131239 2.481725 15 O 1.956946 2.446997 2.784472 3.741358 4.008438 16 O 3.201140 2.874665 2.636656 4.274870 4.809901 17 H 3.493985 2.693038 2.336059 4.155235 4.828966 18 O 2.684815 1.439360 2.052297 2.309737 2.901469 19 O 3.469647 2.343014 2.433289 3.573393 4.250273 20 H 3.208923 2.729562 3.033284 4.003945 4.489288 11 12 13 14 15 11 C 0.000000 12 H 1.094754 0.000000 13 H 1.089203 1.753820 0.000000 14 H 1.088065 1.756664 1.771112 0.000000 15 O 5.012325 5.453955 5.102228 5.815367 0.000000 16 O 5.297824 5.813123 5.087586 6.142021 1.423251 17 H 5.011014 5.390522 4.732957 5.954600 1.859471 18 O 3.084922 3.044712 3.328368 4.092296 2.844322 19 O 4.230219 4.187897 4.174134 5.291307 2.736763 20 H 4.885398 4.863687 4.952712 5.903126 2.344912 16 17 18 19 20 16 O 0.000000 17 H 0.965824 0.000000 18 O 3.389388 2.897821 0.000000 19 O 2.872090 2.102071 1.431441 0.000000 20 H 2.766016 2.176279 1.858353 0.961503 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 0.204619 2.715301 -0.121780 2 6 0 -0.711481 2.158793 0.063735 3 1 0 -0.867162 2.092559 1.137284 4 1 0 -1.545517 2.698463 -0.376188 5 6 0 -0.621820 0.776822 -0.545231 6 1 0 -0.469359 0.842865 -1.624576 7 6 0 0.525249 -0.038931 0.042626 8 1 0 0.404088 -0.143135 1.123590 9 6 0 1.843339 0.556217 -0.269659 10 1 0 1.947051 1.105451 -1.195424 11 6 0 3.054501 0.184948 0.490134 12 1 0 3.499711 -0.731725 0.090152 13 1 0 2.824159 -0.006908 1.537272 14 1 0 3.813849 0.962168 0.433532 15 8 0 -1.862594 0.086414 -0.477267 16 8 0 -2.221465 -0.082541 0.889593 17 1 0 -1.795604 -0.928361 1.079453 18 8 0 0.583768 -1.364091 -0.516197 19 8 0 -0.430618 -2.177732 0.082161 20 1 0 -1.107296 -2.130172 -0.599259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070226 1.2787784 0.9070667 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 511.8189676088 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 = 511.8069929760 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 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002196 0.000278 0.004621 Ang= -0.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.008395 -0.001179 -0.017629 Ang= 2.24 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) = -497.838468838 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0055 = 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 0.000669666 0.000848452 -0.000047104 2 6 -0.000025755 0.001212910 -0.000070125 3 1 -0.000098101 0.000319104 0.001148420 4 1 -0.000999541 0.001043188 -0.000252174 5 6 -0.000511757 0.000372527 -0.001078439 6 1 0.000187103 0.000070110 -0.001101415 7 6 0.001952632 -0.001495303 -0.001839074 8 1 -0.000091890 -0.000095311 0.001275662 9 6 0.000699784 0.001564296 0.000246715 10 1 0.000162216 0.000807937 -0.000929230 11 6 0.000381317 0.000200831 -0.000080728 12 1 0.000836462 -0.001278538 -0.000245600 13 1 -0.000038171 -0.000269319 0.001286349 14 1 0.001236506 0.000691921 0.000079697 15 8 -0.001411605 -0.000052872 -0.000310244 16 8 -0.001876549 0.000708462 -0.000600541 17 1 0.000669180 -0.002180028 0.002095897 18 8 -0.000037976 -0.000634445 0.001731395 19 8 0.001592335 -0.000523120 0.000320871 20 1 -0.003295854 -0.001310800 -0.001630332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295854 RMS 0.001069363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004159053 RMS 0.001340348 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 --- 0.00291 0.00406 0.00536 0.00867 0.00892 Eigenvalues --- 0.00938 0.00956 0.01884 0.03586 0.04361 Eigenvalues --- 0.04720 0.05089 0.05650 0.05742 0.06724 Eigenvalues --- 0.07169 0.07346 0.07613 0.08689 0.14110 Eigenvalues --- 0.15650 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16023 0.16764 0.17418 0.18799 Eigenvalues --- 0.20187 0.22054 0.22827 0.23406 0.29211 Eigenvalues --- 0.29723 0.32196 0.33318 0.33390 0.33780 Eigenvalues --- 0.33844 0.33983 0.34043 0.34168 0.34238 Eigenvalues --- 0.34316 0.34873 0.35108 0.35773 0.37983 Eigenvalues --- 0.39666 0.44096 0.51369 0.52736 RFO step: Lambda=-5.86709941D-04 EMin= 2.90787421D-03 Quartic linear search produced a step of 0.02491. Iteration 1 RMS(Cart)= 0.02316462 RMS(Int)= 0.00019632 Iteration 2 RMS(Cart)= 0.00022356 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 0.00100 -0.00003 0.00206 0.00203 2.05772 R2 2.05375 0.00113 -0.00002 0.00245 0.00243 2.05618 R3 2.05311 0.00139 -0.00002 0.00317 0.00314 2.05625 R4 2.85888 0.00347 -0.00001 0.01051 0.01050 2.86937 R5 2.06369 0.00112 -0.00002 0.00256 0.00254 2.06623 R6 2.88256 0.00388 -0.00003 0.01289 0.01286 2.89542 R7 2.68634 0.00308 -0.00003 0.00615 0.00612 2.69246 R8 2.06493 0.00128 -0.00001 0.00332 0.00331 2.06824 R9 2.79595 0.00355 -0.00001 0.00954 0.00953 2.80549 R10 2.72000 0.00204 -0.00009 0.00280 0.00271 2.72271 R11 2.04357 0.00122 -0.00002 0.00270 0.00267 2.04625 R12 2.79145 0.00268 -0.00003 0.00669 0.00666 2.79811 R13 2.06878 0.00150 -0.00002 0.00358 0.00356 2.07234 R14 2.05830 0.00129 -0.00002 0.00293 0.00290 2.06120 R15 2.05614 0.00136 -0.00003 0.00305 0.00303 2.05917 R16 2.68955 0.00192 -0.00013 0.00057 0.00044 2.69000 R17 1.82514 0.00261 -0.00006 0.00327 0.00321 1.82835 R18 2.70503 0.00171 -0.00019 0.00003 -0.00016 2.70487 R19 1.81698 0.00340 -0.00004 0.00456 0.00452 1.82150 A1 1.89681 -0.00040 -0.00001 -0.00260 -0.00261 1.89420 A2 1.90003 -0.00045 0.00000 -0.00260 -0.00261 1.89742 A3 1.92705 0.00037 0.00000 0.00205 0.00205 1.92910 A4 1.89683 -0.00044 0.00000 -0.00245 -0.00245 1.89437 A5 1.92884 0.00038 0.00000 0.00208 0.00208 1.93092 A6 1.91374 0.00050 0.00002 0.00332 0.00333 1.91707 A7 1.92930 -0.00035 -0.00002 -0.00442 -0.00442 1.92488 A8 1.95839 0.00109 0.00000 0.00582 0.00580 1.96419 A9 1.95269 -0.00021 0.00005 0.00278 0.00279 1.95549 A10 1.88415 -0.00042 -0.00003 -0.00511 -0.00513 1.87902 A11 1.77060 0.00015 0.00000 -0.00398 -0.00397 1.76663 A12 1.95865 -0.00039 -0.00001 0.00332 0.00328 1.96193 A13 1.92715 -0.00021 -0.00004 -0.00428 -0.00432 1.92283 A14 1.95354 0.00061 0.00004 0.00421 0.00421 1.95775 A15 1.95337 -0.00037 -0.00006 0.00218 0.00207 1.95544 A16 1.92403 -0.00045 -0.00002 -0.00576 -0.00576 1.91827 A17 1.87631 -0.00008 -0.00004 -0.00491 -0.00494 1.87137 A18 1.82572 0.00049 0.00012 0.00871 0.00881 1.83453 A19 2.06056 -0.00011 0.00000 -0.00049 -0.00049 2.06008 A20 2.11856 0.00038 -0.00002 0.00109 0.00107 2.11963 A21 2.08213 -0.00027 0.00001 -0.00117 -0.00116 2.08097 A22 1.93475 0.00039 -0.00001 0.00195 0.00194 1.93668 A23 1.94483 0.00016 -0.00001 0.00057 0.00056 1.94538 A24 1.94542 0.00045 0.00001 0.00312 0.00314 1.94855 A25 1.86478 -0.00034 0.00000 -0.00229 -0.00229 1.86248 A26 1.87056 -0.00041 0.00000 -0.00218 -0.00218 1.86838 A27 1.90014 -0.00031 0.00000 -0.00154 -0.00154 1.89860 A28 1.90039 0.00343 0.00015 0.01652 0.01666 1.91705 A29 1.75338 0.00304 0.00022 0.01919 0.01941 1.77278 A30 1.90944 0.00416 -0.00002 0.01428 0.01427 1.92371 A31 1.74606 0.00336 0.00015 0.02344 0.02359 1.76964 D1 -1.04638 0.00001 0.00007 0.00943 0.00950 -1.03688 D2 1.05788 -0.00004 0.00002 0.00379 0.00380 1.06168 D3 -3.00578 0.00015 0.00005 0.01529 0.01535 -2.99043 D4 3.13766 0.00002 0.00008 0.00999 0.01008 -3.13544 D5 -1.04126 -0.00002 0.00003 0.00435 0.00437 -1.03689 D6 1.17827 0.00017 0.00006 0.01585 0.01592 1.19419 D7 1.04706 0.00001 0.00007 0.00961 0.00968 1.05675 D8 -3.13186 -0.00003 0.00002 0.00396 0.00398 -3.12788 D9 -0.91233 0.00015 0.00005 0.01547 0.01553 -0.89680 D10 1.02620 0.00027 -0.00030 0.01851 0.01822 1.04441 D11 -1.12431 0.00057 -0.00027 0.02606 0.02579 -1.09852 D12 3.11568 -0.00021 -0.00042 0.01085 0.01044 3.12612 D13 -3.12680 0.00024 -0.00034 0.01318 0.01284 -3.11396 D14 1.00588 0.00054 -0.00031 0.02073 0.02042 1.02629 D15 -1.03732 -0.00024 -0.00046 0.00552 0.00506 -1.03226 D16 -1.19014 -0.00001 -0.00036 0.00724 0.00687 -1.18326 D17 2.94254 0.00029 -0.00034 0.01479 0.01445 2.95699 D18 0.89935 -0.00049 -0.00048 -0.00042 -0.00091 0.89844 D19 -1.08017 -0.00011 -0.00014 0.00311 0.00297 -1.07720 D20 -3.13699 0.00031 -0.00014 0.00926 0.00911 -3.12788 D21 1.13922 0.00087 -0.00010 0.01596 0.01586 1.15508 D22 -0.53288 -0.00004 0.00003 0.00478 0.00480 -0.52809 D23 2.83382 0.00001 0.00005 0.00779 0.00782 2.84165 D24 -2.68515 0.00013 0.00007 0.01149 0.01156 -2.67359 D25 0.68156 0.00017 0.00009 0.01450 0.01459 0.69615 D26 1.58567 0.00017 0.00006 0.01524 0.01532 1.60099 D27 -1.33081 0.00021 0.00008 0.01825 0.01835 -1.31246 D28 -1.34976 0.00080 0.00034 -0.00588 -0.00554 -1.35530 D29 0.76930 0.00027 0.00022 -0.01311 -0.01289 0.75641 D30 2.81476 -0.00004 0.00024 -0.01768 -0.01745 2.79731 D31 1.46684 -0.00011 -0.00005 -0.00911 -0.00916 1.45768 D32 -0.60760 -0.00004 -0.00004 -0.00788 -0.00791 -0.61551 D33 -2.73424 -0.00007 -0.00005 -0.00850 -0.00855 -2.74279 D34 -1.44692 -0.00009 -0.00003 -0.00615 -0.00618 -1.45310 D35 2.76183 -0.00002 -0.00002 -0.00492 -0.00494 2.75689 D36 0.63519 -0.00005 -0.00003 -0.00555 -0.00557 0.62961 D37 -1.56123 0.00020 -0.00147 -0.00002 -0.00148 -1.56271 D38 1.72546 0.00093 0.00035 0.02046 0.02081 1.74627 Item Value Threshold Converged? Maximum Force 0.004159 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.103189 0.001800 NO RMS Displacement 0.023193 0.001200 NO Predicted change in Energy=-2.959494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.213897 2.732495 -0.130115 2 6 0 -0.700211 2.174666 0.067200 3 1 0 -0.841616 2.112368 1.144256 4 1 0 -1.540078 2.717934 -0.361162 5 6 0 -0.619175 0.786625 -0.542992 6 1 0 -0.470886 0.855814 -1.624079 7 6 0 0.534460 -0.041440 0.032365 8 1 0 0.411048 -0.160580 1.113306 9 6 0 1.858525 0.562175 -0.261810 10 1 0 1.964933 1.135921 -1.173955 11 6 0 3.071696 0.167110 0.489589 12 1 0 3.513260 -0.744936 0.070297 13 1 0 2.842064 -0.047129 1.534139 14 1 0 3.838347 0.940468 0.450396 15 8 0 -1.865972 0.100158 -0.477541 16 8 0 -2.250275 -0.074922 0.881858 17 1 0 -1.838372 -0.924762 1.092102 18 8 0 0.588854 -1.362984 -0.538994 19 8 0 -0.412291 -2.198653 0.051047 20 1 0 -1.100780 -2.176008 -0.623164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088898 0.000000 3 H 1.767112 1.088084 0.000000 4 H 1.769187 1.088122 1.766591 0.000000 5 C 2.156591 1.518407 2.157285 2.147343 0.000000 6 H 2.494552 2.156939 3.062686 2.491109 1.093401 7 C 2.797119 2.537075 2.787251 3.474581 1.532188 8 H 3.155130 2.789733 2.595461 3.777141 2.168382 9 C 2.726250 3.042287 3.416267 4.025876 2.503685 10 H 2.589359 3.118084 3.768855 3.930458 2.682860 11 C 3.890019 4.293714 4.418894 5.338440 3.882338 12 H 4.797759 5.126151 5.318131 6.141160 4.449587 13 H 4.171728 4.431252 4.287765 5.517328 4.121867 14 H 4.084727 4.718961 4.874099 5.722366 4.569463 15 O 3.372796 2.441173 2.780021 2.640550 1.424788 16 O 3.870119 2.850791 2.614844 3.138395 2.330868 17 H 4.368198 3.457208 3.196936 3.933217 2.662484 18 O 4.132883 3.813677 4.117966 4.606286 2.465800 19 O 4.974048 4.382816 4.468146 5.061092 3.050831 20 H 5.105377 4.423282 4.645546 4.920599 3.002593 6 7 8 9 10 6 H 0.000000 7 C 2.135320 0.000000 8 H 3.050269 1.094466 0.000000 9 C 2.714435 1.484601 2.123325 0.000000 10 H 2.492847 2.210801 3.054019 1.082828 0.000000 11 C 4.182319 2.586526 2.752353 1.480696 2.220563 12 H 4.615921 3.060980 3.324614 2.134708 2.735526 13 H 4.665328 2.753251 2.469779 2.136359 3.082651 14 H 4.783315 3.471968 3.660345 2.137764 2.487248 15 O 1.957506 2.458074 2.789910 3.759239 4.029098 16 O 3.211264 2.911615 2.672741 4.312320 4.843603 17 H 3.523934 2.744746 2.375777 4.208457 4.883294 18 O 2.687661 1.440795 2.051216 2.322743 2.922549 19 O 3.484143 2.355898 2.441316 3.588406 4.274483 20 H 3.254311 2.767690 3.059886 4.047927 4.546520 11 12 13 14 15 11 C 0.000000 12 H 1.096637 0.000000 13 H 1.090740 1.755070 0.000000 14 H 1.089666 1.758050 1.772689 0.000000 15 O 5.031937 5.472700 5.121928 5.840072 0.000000 16 O 5.341894 5.858830 5.134019 6.187769 1.423485 17 H 5.065963 5.451275 4.782480 6.009659 1.874834 18 O 3.092519 3.050470 3.332613 4.104142 2.858450 19 O 4.234066 4.186122 4.173660 5.299196 2.770763 20 H 4.913042 4.880392 4.973137 5.938007 2.405755 16 17 18 19 20 16 O 0.000000 17 H 0.967520 0.000000 18 O 3.426161 2.957016 0.000000 19 O 2.928936 2.177224 1.431357 0.000000 20 H 2.828602 2.247620 1.876954 0.963894 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 0.183605 2.732517 -0.147723 2 6 0 -0.725269 2.167921 0.054462 3 1 0 -0.866217 2.113795 1.132020 4 1 0 -1.570129 2.699512 -0.378704 5 6 0 -0.631176 0.775376 -0.543472 6 1 0 -0.483409 0.836421 -1.625120 7 6 0 0.530084 -0.036757 0.039207 8 1 0 0.407660 -0.147518 1.121150 9 6 0 1.848481 0.576603 -0.260223 10 1 0 1.949628 1.143261 -1.177384 11 6 0 3.065202 0.199541 0.494677 12 1 0 3.515330 -0.711992 0.083456 13 1 0 2.837456 -0.007625 1.541065 14 1 0 3.824589 0.979662 0.448702 15 8 0 -1.871505 0.077878 -0.472024 16 8 0 -2.254320 -0.088805 0.888849 17 1 0 -1.834511 -0.932869 1.106590 18 8 0 0.596909 -1.362718 -0.520484 19 8 0 -0.396447 -2.202486 0.076858 20 1 0 -1.085035 -2.192224 -0.597553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0814631 1.2642642 0.8948611 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 509.2336405431 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 = 509.2216605093 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000059 0.000768 -0.003344 Ang= 0.39 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) = -497.838608966 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000238760 0.000086766 -0.000073661 2 6 -0.000120147 -0.000646067 0.000148862 3 1 -0.000036142 0.000042708 0.000463682 4 1 -0.000271250 -0.000049665 -0.000142155 5 6 0.000366848 0.000321013 -0.000078802 6 1 -0.000274941 -0.000062452 -0.000278947 7 6 -0.000716651 -0.000646608 0.000746517 8 1 -0.000244273 0.000148036 0.000553205 9 6 -0.000423687 -0.000255666 -0.000152432 10 1 0.000016158 0.000326965 -0.000090774 11 6 -0.000148831 -0.000154319 -0.000191376 12 1 0.000034190 -0.000281891 -0.000026125 13 1 -0.000052299 -0.000037353 0.000331071 14 1 0.000103871 0.000214783 -0.000081453 15 8 0.000311553 -0.001217457 -0.000527614 16 8 0.000414675 0.001113518 0.000420725 17 1 0.000822711 -0.000470094 -0.000654420 18 8 -0.000314195 -0.000365221 -0.000957311 19 8 0.000277377 0.001052923 0.001717488 20 1 0.000016275 0.000880081 -0.001126482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717488 RMS 0.000515446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004364286 RMS 0.000883847 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= -1.40D-04 DEPred=-2.96D-04 R= 4.73D-01 Trust test= 4.73D-01 RLast= 8.92D-02 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00401 0.00535 0.00793 0.00855 Eigenvalues --- 0.00889 0.00958 0.01901 0.03779 0.04352 Eigenvalues --- 0.04792 0.05126 0.05633 0.05711 0.06913 Eigenvalues --- 0.07146 0.07325 0.07648 0.08827 0.15637 Eigenvalues --- 0.15898 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16278 0.16534 0.17598 0.19240 Eigenvalues --- 0.20441 0.22024 0.22799 0.26195 0.29228 Eigenvalues --- 0.29472 0.32364 0.33268 0.33370 0.33742 Eigenvalues --- 0.33874 0.33960 0.34037 0.34153 0.34248 Eigenvalues --- 0.34317 0.34931 0.35736 0.37429 0.37981 Eigenvalues --- 0.44317 0.50191 0.51692 0.53391 RFO step: Lambda=-2.13651417D-04 EMin= 3.11038670D-03 Quartic linear search produced a step of -0.34322. Iteration 1 RMS(Cart)= 0.03661961 RMS(Int)= 0.00140262 Iteration 2 RMS(Cart)= 0.00138791 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 0.00026 -0.00070 0.00239 0.00169 2.05941 R2 2.05618 0.00046 -0.00083 0.00295 0.00212 2.05830 R3 2.05625 0.00024 -0.00108 0.00303 0.00195 2.05820 R4 2.86937 -0.00035 -0.00360 0.00659 0.00299 2.87236 R5 2.06623 0.00024 -0.00087 0.00255 0.00168 2.06791 R6 2.89542 -0.00130 -0.00441 0.00703 0.00261 2.89803 R7 2.69246 -0.00111 -0.00210 0.00271 0.00061 2.69307 R8 2.06824 0.00056 -0.00114 0.00346 0.00232 2.07056 R9 2.80549 -0.00045 -0.00327 0.00576 0.00249 2.80798 R10 2.72271 -0.00129 -0.00093 0.00193 0.00100 2.72371 R11 2.04625 0.00025 -0.00092 0.00269 0.00177 2.04802 R12 2.79811 0.00003 -0.00228 0.00517 0.00289 2.80100 R13 2.07234 0.00026 -0.00122 0.00336 0.00214 2.07448 R14 2.06120 0.00034 -0.00100 0.00303 0.00204 2.06324 R15 2.05917 0.00023 -0.00104 0.00297 0.00193 2.06110 R16 2.69000 -0.00064 -0.00015 0.00139 0.00124 2.69123 R17 1.82835 0.00062 -0.00110 0.00409 0.00299 1.83134 R18 2.70487 -0.00109 0.00005 0.00164 0.00170 2.70657 R19 1.82150 0.00079 -0.00155 0.00477 0.00322 1.82471 A1 1.89420 -0.00002 0.00090 -0.00148 -0.00059 1.89362 A2 1.89742 0.00015 0.00090 -0.00124 -0.00034 1.89708 A3 1.92910 -0.00005 -0.00070 0.00128 0.00058 1.92967 A4 1.89437 0.00004 0.00084 -0.00158 -0.00073 1.89364 A5 1.93092 0.00016 -0.00071 0.00200 0.00129 1.93220 A6 1.91707 -0.00028 -0.00114 0.00089 -0.00026 1.91681 A7 1.92488 -0.00026 0.00152 0.00163 0.00312 1.92800 A8 1.96419 0.00057 -0.00199 0.00405 0.00205 1.96623 A9 1.95549 0.00099 -0.00096 0.00051 -0.00044 1.95504 A10 1.87902 0.00062 0.00176 0.00315 0.00489 1.88392 A11 1.76663 0.00017 0.00136 -0.00162 -0.00025 1.76639 A12 1.96193 -0.00213 -0.00112 -0.00800 -0.00911 1.95282 A13 1.92283 -0.00017 0.00148 -0.00379 -0.00231 1.92051 A14 1.95775 0.00107 -0.00145 0.00520 0.00376 1.96152 A15 1.95544 -0.00180 -0.00071 -0.00330 -0.00401 1.95143 A16 1.91827 -0.00017 0.00198 -0.00096 0.00102 1.91929 A17 1.87137 0.00040 0.00170 -0.00251 -0.00083 1.87054 A18 1.83453 0.00069 -0.00302 0.00542 0.00241 1.83694 A19 2.06008 0.00020 0.00017 0.00016 0.00033 2.06040 A20 2.11963 -0.00034 -0.00037 0.00013 -0.00024 2.11939 A21 2.08097 0.00013 0.00040 -0.00069 -0.00029 2.08068 A22 1.93668 0.00003 -0.00067 0.00161 0.00094 1.93763 A23 1.94538 0.00003 -0.00019 0.00061 0.00042 1.94580 A24 1.94855 -0.00015 -0.00108 0.00133 0.00025 1.94881 A25 1.86248 -0.00003 0.00079 -0.00167 -0.00089 1.86160 A26 1.86838 0.00009 0.00075 -0.00108 -0.00033 1.86805 A27 1.89860 0.00004 0.00053 -0.00103 -0.00050 1.89810 A28 1.91705 -0.00351 -0.00572 -0.00129 -0.00700 1.91004 A29 1.77278 -0.00171 -0.00666 0.00148 -0.00518 1.76760 A30 1.92371 -0.00436 -0.00490 0.00128 -0.00362 1.92009 A31 1.76964 -0.00213 -0.00810 0.00496 -0.00313 1.76651 D1 -1.03688 -0.00009 -0.00326 0.00594 0.00268 -1.03420 D2 1.06168 0.00091 -0.00130 0.01380 0.01250 1.07418 D3 -2.99043 -0.00069 -0.00527 0.00668 0.00140 -2.98903 D4 -3.13544 -0.00013 -0.00346 0.00566 0.00219 -3.13325 D5 -1.03689 0.00086 -0.00150 0.01351 0.01202 -1.02487 D6 1.19419 -0.00074 -0.00547 0.00639 0.00092 1.19511 D7 1.05675 -0.00011 -0.00332 0.00578 0.00246 1.05920 D8 -3.12788 0.00089 -0.00137 0.01364 0.01228 -3.11560 D9 -0.89680 -0.00071 -0.00533 0.00651 0.00118 -0.89563 D10 1.04441 0.00005 -0.00625 -0.02300 -0.02926 1.01515 D11 -1.09852 -0.00034 -0.00885 -0.02267 -0.03153 -1.13005 D12 3.12612 -0.00072 -0.00358 -0.03084 -0.03442 3.09169 D13 -3.11396 0.00051 -0.00441 -0.01625 -0.02065 -3.13461 D14 1.02629 0.00011 -0.00701 -0.01592 -0.02292 1.00337 D15 -1.03226 -0.00027 -0.00174 -0.02409 -0.02581 -1.05807 D16 -1.18326 0.00001 -0.00236 -0.02038 -0.02274 -1.20601 D17 2.95699 -0.00039 -0.00496 -0.02004 -0.02501 2.93198 D18 0.89844 -0.00077 0.00031 -0.02822 -0.02790 0.87054 D19 -1.07720 -0.00038 -0.00102 -0.00972 -0.01075 -1.08795 D20 -3.12788 -0.00060 -0.00313 -0.01093 -0.01405 3.14126 D21 1.15508 -0.00054 -0.00544 -0.01043 -0.01587 1.13921 D22 -0.52809 0.00059 -0.00165 0.01036 0.00872 -0.51937 D23 2.84165 0.00060 -0.00269 0.01247 0.00979 2.85144 D24 -2.67359 0.00019 -0.00397 0.01230 0.00833 -2.66525 D25 0.69615 0.00021 -0.00501 0.01442 0.00941 0.70556 D26 1.60099 -0.00055 -0.00526 0.01281 0.00755 1.60854 D27 -1.31246 -0.00054 -0.00630 0.01493 0.00863 -1.30383 D28 -1.35530 0.00114 0.00190 0.02538 0.02727 -1.32803 D29 0.75641 0.00010 0.00442 0.01704 0.02147 0.77788 D30 2.79731 0.00042 0.00599 0.01742 0.02341 2.82072 D31 1.45768 -0.00007 0.00314 -0.00932 -0.00617 1.45151 D32 -0.61551 -0.00007 0.00272 -0.00867 -0.00595 -0.62147 D33 -2.74279 -0.00004 0.00293 -0.00872 -0.00579 -2.74858 D34 -1.45310 -0.00006 0.00212 -0.00729 -0.00517 -1.45827 D35 2.75689 -0.00006 0.00170 -0.00664 -0.00495 2.75194 D36 0.62961 -0.00003 0.00191 -0.00669 -0.00478 0.62483 D37 -1.56271 0.00048 0.00051 0.11067 0.11118 -1.45154 D38 1.74627 -0.00035 -0.00714 -0.03096 -0.03811 1.70816 Item Value Threshold Converged? Maximum Force 0.004364 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.223441 0.001800 NO RMS Displacement 0.036515 0.001200 NO Predicted change in Energy=-1.610251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.183306 2.746507 -0.116326 2 6 0 -0.723734 2.171889 0.070062 3 1 0 -0.872143 2.100049 1.146714 4 1 0 -1.569834 2.705712 -0.360526 5 6 0 -0.616606 0.788796 -0.551177 6 1 0 -0.459149 0.865673 -1.631349 7 6 0 0.535461 -0.035232 0.036669 8 1 0 0.407639 -0.139905 1.119837 9 6 0 1.865021 0.556993 -0.262486 10 1 0 1.975374 1.125210 -1.178725 11 6 0 3.077147 0.155287 0.490090 12 1 0 3.508433 -0.766631 0.078803 13 1 0 2.848376 -0.046652 1.538397 14 1 0 3.853038 0.920298 0.441576 15 8 0 -1.853885 0.083398 -0.501157 16 8 0 -2.231112 -0.116057 0.857553 17 1 0 -1.720132 -0.908401 1.081728 18 8 0 0.579580 -1.365176 -0.517151 19 8 0 -0.451373 -2.172328 0.063363 20 1 0 -1.137980 -2.115107 -0.613153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089793 0.000000 3 H 1.768375 1.089204 0.000000 4 H 1.770536 1.089154 1.767872 0.000000 5 C 2.159071 1.519988 2.160445 2.149316 0.000000 6 H 2.499115 2.161251 3.067879 2.496869 1.094292 7 C 2.808111 2.541273 2.788005 3.478907 1.533571 8 H 3.147983 2.779645 2.579914 3.768210 2.168836 9 C 2.764688 3.069224 3.443681 4.052756 2.509093 10 H 2.639848 3.152807 3.803463 3.966854 2.688001 11 C 3.931473 4.323171 4.450859 5.368672 3.889650 12 H 4.841144 5.152302 5.343008 6.167573 4.453332 13 H 4.200291 4.453976 4.313236 5.540938 4.131633 14 H 4.136813 4.759343 4.921012 5.765293 4.580455 15 O 3.374965 2.442402 2.783196 2.641399 1.425113 16 O 3.869383 2.850794 2.615633 3.143784 2.325921 17 H 4.291476 3.391823 3.126353 3.894162 2.600889 18 O 4.150136 3.815007 4.108982 4.606152 2.464064 19 O 4.962866 4.352752 4.427630 5.022540 3.028731 20 H 5.062403 4.360817 4.575516 4.846712 2.950987 6 7 8 9 10 6 H 0.000000 7 C 2.140832 0.000000 8 H 3.054756 1.095695 0.000000 9 C 2.714929 1.485919 2.126135 0.000000 10 H 2.489805 2.212952 3.056419 1.083763 0.000000 11 C 4.184560 2.588833 2.758622 1.482223 2.222520 12 H 4.618522 3.061909 3.330385 2.137582 2.740567 13 H 4.671119 2.757698 2.478122 2.138821 3.085150 14 H 4.784867 3.476105 3.668085 2.140071 2.488571 15 O 1.958208 2.452000 2.791411 3.756530 4.025878 16 O 3.209093 2.886920 2.651860 4.299510 4.835462 17 H 3.478248 2.634819 2.262620 4.099709 4.785602 18 O 2.701312 1.441324 2.051971 2.326360 2.930520 19 O 3.478730 2.354089 2.446381 3.594587 4.278510 20 H 3.222203 2.747464 3.048543 4.034985 4.529073 11 12 13 14 15 11 C 0.000000 12 H 1.097769 0.000000 13 H 1.091817 1.756263 0.000000 14 H 1.090689 1.759570 1.774079 0.000000 15 O 5.030191 5.460161 5.127178 5.844494 0.000000 16 O 5.327877 5.828556 5.125384 6.185785 1.424140 17 H 4.949279 5.325772 4.671448 5.900353 1.872720 18 O 3.092602 3.048212 3.333350 4.105859 2.832027 19 O 4.248570 4.201939 4.193157 5.313693 2.715515 20 H 4.913159 4.887366 4.979830 5.936025 2.314841 16 17 18 19 20 16 O 0.000000 17 H 0.969104 0.000000 18 O 3.368990 2.837910 0.000000 19 O 2.833100 2.060177 1.432255 0.000000 20 H 2.711847 2.160478 1.876599 0.965597 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 0.176150 2.750041 -0.112540 2 6 0 -0.728920 2.174333 0.079961 3 1 0 -0.870702 2.103455 1.157570 4 1 0 -1.578377 2.706478 -0.346070 5 6 0 -0.623573 0.790718 -0.540420 6 1 0 -0.472772 0.866643 -1.621609 7 6 0 0.533213 -0.031023 0.041326 8 1 0 0.412104 -0.134698 1.125361 9 6 0 1.860087 0.562772 -0.266518 10 1 0 1.964073 1.130148 -1.184023 11 6 0 3.077323 0.163617 0.479134 12 1 0 3.507432 -0.758132 0.066239 13 1 0 2.855196 -0.037506 1.529026 14 1 0 3.851808 0.929682 0.425093 15 8 0 -1.859514 0.083610 -0.482142 16 8 0 -2.228218 -0.114902 0.879043 17 1 0 -1.714755 -0.906271 1.100975 18 8 0 0.575884 -1.361506 -0.511313 19 8 0 -0.450376 -2.169495 0.076309 20 1 0 -1.141149 -2.113992 -0.596097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1051588 1.2683493 0.8998425 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 510.5176118978 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 = 510.5056924144 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003168 -0.001567 0.003802 Ang= -0.59 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) = -497.838484122 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000066971 -0.000293714 -0.000081546 2 6 0.000177752 -0.000727112 -0.000001042 3 1 0.000016502 -0.000064680 -0.000367732 4 1 0.000316532 -0.000436657 0.000055432 5 6 0.000071487 0.000882076 -0.000630867 6 1 0.000150737 0.000085049 0.000466472 7 6 -0.000036614 -0.000095600 0.000154909 8 1 0.000481815 0.000390608 0.000006505 9 6 -0.000539307 -0.000569301 -0.000020259 10 1 -0.000187077 0.000008677 0.000505475 11 6 -0.000188972 -0.000148561 -0.000107157 12 1 -0.000366897 0.000347847 0.000148761 13 1 0.000002992 0.000112952 -0.000329760 14 1 -0.000470675 -0.000229474 -0.000095670 15 8 0.000336540 -0.000355618 0.000785179 16 8 -0.000016116 0.001773719 0.000425300 17 1 -0.001284548 -0.001183438 -0.000534756 18 8 -0.000285767 -0.000184335 -0.000570288 19 8 0.001197472 0.000239922 0.000317908 20 1 0.000691115 0.000447639 -0.000126864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773719 RMS 0.000497404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266039 RMS 0.000859647 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= 1.25D-04 DEPred=-1.61D-04 R=-7.75D-01 Trust test=-7.75D-01 RLast= 1.56D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00346 0.00402 0.00573 0.00749 0.00888 Eigenvalues --- 0.00958 0.01741 0.02302 0.03790 0.04370 Eigenvalues --- 0.04669 0.05269 0.05626 0.05709 0.06871 Eigenvalues --- 0.07142 0.07309 0.07689 0.08865 0.14369 Eigenvalues --- 0.15637 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16158 0.16859 0.17952 0.19228 Eigenvalues --- 0.20364 0.21001 0.22291 0.28182 0.28469 Eigenvalues --- 0.30875 0.32755 0.33347 0.33504 0.33778 Eigenvalues --- 0.33935 0.34028 0.34105 0.34226 0.34303 Eigenvalues --- 0.34371 0.34887 0.35207 0.36806 0.38092 Eigenvalues --- 0.42269 0.50391 0.51871 0.53204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.49069066D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34936 0.65064 Iteration 1 RMS(Cart)= 0.02393340 RMS(Int)= 0.00103886 Iteration 2 RMS(Cart)= 0.00104840 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00020 -0.00110 0.00037 -0.00073 2.05868 R2 2.05830 -0.00036 -0.00138 0.00052 -0.00086 2.05744 R3 2.05820 -0.00048 -0.00127 0.00020 -0.00107 2.05714 R4 2.87236 -0.00158 -0.00194 -0.00119 -0.00314 2.86922 R5 2.06791 -0.00043 -0.00110 0.00019 -0.00090 2.06701 R6 2.89803 0.00000 -0.00170 -0.00096 -0.00266 2.89536 R7 2.69307 0.00075 -0.00040 -0.00077 -0.00117 2.69190 R8 2.07056 -0.00009 -0.00151 0.00072 -0.00079 2.06978 R9 2.80798 -0.00177 -0.00162 -0.00130 -0.00292 2.80506 R10 2.72371 -0.00027 -0.00065 -0.00058 -0.00123 2.72247 R11 2.04802 -0.00044 -0.00115 0.00022 -0.00093 2.04708 R12 2.80100 -0.00106 -0.00188 -0.00025 -0.00213 2.79887 R13 2.07448 -0.00049 -0.00139 0.00023 -0.00117 2.07332 R14 2.06324 -0.00034 -0.00132 0.00038 -0.00095 2.06229 R15 2.06110 -0.00049 -0.00126 0.00019 -0.00107 2.06004 R16 2.69123 0.00016 -0.00081 -0.00016 -0.00097 2.69026 R17 1.83134 0.00017 -0.00195 0.00079 -0.00116 1.83018 R18 2.70657 -0.00167 -0.00110 -0.00121 -0.00231 2.70426 R19 1.82471 -0.00038 -0.00209 0.00072 -0.00138 1.82333 A1 1.89362 0.00018 0.00038 0.00032 0.00070 1.89432 A2 1.89708 0.00026 0.00022 0.00052 0.00074 1.89782 A3 1.92967 -0.00027 -0.00037 -0.00036 -0.00074 1.92893 A4 1.89364 0.00016 0.00048 0.00019 0.00066 1.89430 A5 1.93220 -0.00001 -0.00084 0.00042 -0.00041 1.93179 A6 1.91681 -0.00030 0.00017 -0.00106 -0.00089 1.91592 A7 1.92800 0.00066 -0.00203 0.00193 -0.00009 1.92791 A8 1.96623 -0.00145 -0.00133 -0.00090 -0.00222 1.96402 A9 1.95504 -0.00128 0.00029 -0.00157 -0.00127 1.95377 A10 1.88392 -0.00040 -0.00318 0.00256 -0.00062 1.88329 A11 1.76639 -0.00030 0.00016 0.00098 0.00114 1.76752 A12 1.95282 0.00293 0.00593 -0.00251 0.00341 1.95623 A13 1.92051 0.00046 0.00151 0.00044 0.00195 1.92246 A14 1.96152 -0.00143 -0.00245 -0.00043 -0.00288 1.95864 A15 1.95143 0.00174 0.00261 -0.00115 0.00145 1.95288 A16 1.91929 0.00015 -0.00066 0.00049 -0.00017 1.91912 A17 1.87054 -0.00006 0.00054 0.00205 0.00260 1.87313 A18 1.83694 -0.00084 -0.00157 -0.00134 -0.00291 1.83403 A19 2.06040 0.00009 -0.00021 0.00043 0.00021 2.06062 A20 2.11939 -0.00037 0.00016 -0.00077 -0.00062 2.11878 A21 2.08068 0.00028 0.00019 0.00044 0.00063 2.08131 A22 1.93763 -0.00015 -0.00061 0.00001 -0.00061 1.93702 A23 1.94580 -0.00003 -0.00027 0.00004 -0.00023 1.94557 A24 1.94881 -0.00024 -0.00017 -0.00061 -0.00077 1.94803 A25 1.86160 0.00009 0.00058 -0.00003 0.00055 1.86214 A26 1.86805 0.00022 0.00021 0.00049 0.00070 1.86875 A27 1.89810 0.00014 0.00032 0.00015 0.00047 1.89858 A28 1.91004 0.00287 0.00456 -0.00499 -0.00043 1.90961 A29 1.76760 -0.00007 0.00337 -0.00542 -0.00205 1.76555 A30 1.92009 -0.00004 0.00236 -0.00458 -0.00222 1.91786 A31 1.76651 -0.00136 0.00204 -0.00733 -0.00530 1.76122 D1 -1.03420 0.00013 -0.00174 0.00156 -0.00019 -1.03439 D2 1.07418 -0.00090 -0.00813 0.00558 -0.00256 1.07162 D3 -2.98903 0.00083 -0.00091 0.00011 -0.00080 -2.98982 D4 -3.13325 0.00009 -0.00143 0.00112 -0.00031 -3.13356 D5 -1.02487 -0.00094 -0.00782 0.00514 -0.00268 -1.02755 D6 1.19511 0.00079 -0.00060 -0.00033 -0.00092 1.19419 D7 1.05920 0.00009 -0.00160 0.00129 -0.00030 1.05890 D8 -3.11560 -0.00094 -0.00799 0.00532 -0.00268 -3.11828 D9 -0.89563 0.00079 -0.00077 -0.00015 -0.00091 -0.89654 D10 1.01515 -0.00045 0.01904 0.00109 0.02014 1.03529 D11 -1.13005 0.00002 0.02052 0.00044 0.02096 -1.10909 D12 3.09169 0.00088 0.02240 0.00322 0.02562 3.11731 D13 -3.13461 -0.00083 0.01344 0.00473 0.01816 -3.11645 D14 1.00337 -0.00036 0.01491 0.00407 0.01898 1.02236 D15 -1.05807 0.00050 0.01679 0.00685 0.02364 -1.03443 D16 -1.20601 0.00005 0.01480 0.00606 0.02086 -1.18515 D17 2.93198 0.00053 0.01627 0.00540 0.02168 2.95366 D18 0.87054 0.00138 0.01816 0.00818 0.02634 0.89688 D19 -1.08795 0.00079 0.00700 0.00444 0.01144 -1.07651 D20 3.14126 0.00074 0.00914 0.00233 0.01147 -3.13046 D21 1.13921 0.00017 0.01033 -0.00013 0.01019 1.14940 D22 -0.51937 -0.00025 -0.00567 0.00687 0.00120 -0.51817 D23 2.85144 -0.00030 -0.00637 0.00635 -0.00003 2.85142 D24 -2.66525 0.00006 -0.00542 0.00625 0.00082 -2.66443 D25 0.70556 0.00000 -0.00612 0.00572 -0.00040 0.70516 D26 1.60854 0.00050 -0.00491 0.00433 -0.00058 1.60796 D27 -1.30383 0.00045 -0.00561 0.00381 -0.00180 -1.30564 D28 -1.32803 -0.00150 -0.01774 0.00792 -0.00983 -1.33785 D29 0.77788 0.00006 -0.01397 0.00911 -0.00486 0.77302 D30 2.82072 -0.00021 -0.01523 0.00997 -0.00527 2.81546 D31 1.45151 -0.00004 0.00402 -0.00335 0.00067 1.45218 D32 -0.62147 -0.00004 0.00387 -0.00334 0.00053 -0.62093 D33 -2.74858 -0.00002 0.00377 -0.00313 0.00063 -2.74794 D34 -1.45827 -0.00007 0.00336 -0.00387 -0.00051 -1.45878 D35 2.75194 -0.00007 0.00322 -0.00387 -0.00065 2.75129 D36 0.62483 -0.00005 0.00311 -0.00366 -0.00055 0.62428 D37 -1.45154 -0.00327 -0.07234 -0.03039 -0.10273 -1.55427 D38 1.70816 -0.00007 0.02479 -0.02315 0.00164 1.70980 Item Value Threshold Converged? Maximum Force 0.003266 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.156379 0.001800 NO RMS Displacement 0.024277 0.001200 NO Predicted change in Energy=-2.391681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.200019 2.736045 -0.134029 2 6 0 -0.709431 2.170058 0.064381 3 1 0 -0.849397 2.106598 1.142230 4 1 0 -1.555024 2.705752 -0.363440 5 6 0 -0.617328 0.783320 -0.547009 6 1 0 -0.468625 0.851376 -1.628529 7 6 0 0.535783 -0.039969 0.036126 8 1 0 0.409139 -0.153074 1.118163 9 6 0 1.860352 0.561605 -0.258815 10 1 0 1.967024 1.137476 -1.170116 11 6 0 3.073556 0.161741 0.490780 12 1 0 3.509750 -0.754008 0.072595 13 1 0 2.845379 -0.049116 1.536937 14 1 0 3.844040 0.931734 0.447920 15 8 0 -1.859022 0.088431 -0.479868 16 8 0 -2.231646 -0.083999 0.883265 17 1 0 -1.802884 -0.927561 1.089512 18 8 0 0.590778 -1.363601 -0.530007 19 8 0 -0.429237 -2.183436 0.049034 20 1 0 -1.115798 -2.125048 -0.626388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089408 0.000000 3 H 1.768139 1.088749 0.000000 4 H 1.770233 1.088589 1.767466 0.000000 5 C 2.156790 1.518328 2.158344 2.146792 0.000000 6 H 2.496516 2.159365 3.065563 2.493878 1.093814 7 C 2.801418 2.536844 2.783871 3.474207 1.532161 8 H 3.155744 2.785426 2.586621 3.771733 2.168702 9 C 2.738698 3.048830 3.419455 4.033994 2.504220 10 H 2.598308 3.123079 3.770725 3.938914 2.681896 11 C 3.908278 4.304201 4.426783 5.350274 3.884069 12 H 4.814300 5.133393 5.322532 6.149147 4.447479 13 H 4.188935 4.441828 4.295843 5.528497 4.126273 14 H 4.107686 4.734411 4.887813 5.740674 4.573370 15 O 3.371811 2.439453 2.779125 2.637487 1.424493 16 O 3.860120 2.840507 2.603149 3.129664 2.324640 17 H 4.350941 3.441188 3.180886 3.920901 2.647803 18 O 4.137220 3.811901 4.112513 4.603461 2.463551 19 O 4.962939 4.362528 4.447021 5.034053 3.031879 20 H 5.060041 4.369237 4.594105 4.857849 2.951844 6 7 8 9 10 6 H 0.000000 7 C 2.138786 0.000000 8 H 3.053475 1.095279 0.000000 9 C 2.717392 1.484374 2.124348 0.000000 10 H 2.494872 2.211300 3.054299 1.083271 0.000000 11 C 4.184987 2.586057 2.755328 1.481096 2.221496 12 H 4.615036 3.058703 3.326879 2.135693 2.738986 13 H 4.670513 2.754407 2.474155 2.137284 3.083447 14 H 4.787189 3.472513 3.663956 2.138103 2.486676 15 O 1.958241 2.453125 2.785064 3.755862 4.026855 16 O 3.208158 2.894520 2.652111 4.297162 4.830860 17 H 3.511782 2.714186 2.343864 4.177907 4.856182 18 O 2.689834 1.440671 2.053006 2.322022 2.925608 19 O 3.467831 2.350719 2.443006 3.587791 4.272804 20 H 3.206590 2.741204 3.042626 4.026250 4.521449 11 12 13 14 15 11 C 0.000000 12 H 1.097152 0.000000 13 H 1.091315 1.755722 0.000000 14 H 1.090125 1.759075 1.773513 0.000000 15 O 5.027708 5.462475 5.120333 5.839252 0.000000 16 O 5.325373 5.836928 5.119052 6.175370 1.423627 17 H 5.032368 5.411869 4.751653 5.979663 1.870386 18 O 3.087533 3.042225 3.329168 4.099831 2.848233 19 O 4.238461 4.190399 4.182378 5.303234 2.735946 20 H 4.901852 4.874836 4.967937 5.924360 2.339517 16 17 18 19 20 16 O 0.000000 17 H 0.968489 0.000000 18 O 3.405995 2.922772 0.000000 19 O 2.890027 2.132304 1.431031 0.000000 20 H 2.773095 2.202357 1.871227 0.964867 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 0.175221 2.737186 -0.147674 2 6 0 -0.729953 2.166314 0.056225 3 1 0 -0.867700 2.109427 1.134726 4 1 0 -1.579946 2.693132 -0.373893 5 6 0 -0.629236 0.776005 -0.545622 6 1 0 -0.482789 0.837522 -1.627841 7 6 0 0.530518 -0.035178 0.041294 8 1 0 0.406444 -0.141585 1.124307 9 6 0 1.850394 0.573480 -0.260085 10 1 0 1.951568 1.143687 -1.175565 11 6 0 3.067575 0.187283 0.490227 12 1 0 3.509425 -0.728326 0.077709 13 1 0 2.842590 -0.017827 1.538216 14 1 0 3.832627 0.962276 0.440685 15 8 0 -1.865966 0.073018 -0.471525 16 8 0 -2.235140 -0.092449 0.893409 17 1 0 -1.800197 -0.931558 1.104815 18 8 0 0.593765 -1.362325 -0.515674 19 8 0 -0.419583 -2.185135 0.070806 20 1 0 -1.107643 -2.136231 -0.603843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0959707 1.2678633 0.8993697 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 510.1886787852 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 = 510.1767163447 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002561 0.000826 -0.002658 Ang= 0.43 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) = -497.838705412 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000032202 -0.000047624 -0.000030687 2 6 0.000040301 -0.000185648 -0.000010699 3 1 0.000039728 -0.000006372 -0.000081331 4 1 0.000014221 -0.000088061 -0.000003742 5 6 0.000445045 0.000358882 0.000024718 6 1 0.000047409 0.000034254 0.000104670 7 6 0.000191900 -0.000154925 0.000023327 8 1 -0.000037673 0.000137221 -0.000015178 9 6 -0.000113111 -0.000041491 -0.000133555 10 1 -0.000005302 0.000145157 0.000186277 11 6 -0.000005852 -0.000088370 -0.000139165 12 1 -0.000109935 0.000010916 0.000080502 13 1 -0.000015094 0.000037017 -0.000010062 14 1 -0.000093046 -0.000045570 -0.000043671 15 8 -0.000250003 -0.000107139 -0.000163208 16 8 -0.000005316 -0.000114231 0.000126527 17 1 0.000020022 0.000019356 0.000005171 18 8 -0.000177592 0.000127467 0.000056599 19 8 0.000009929 0.000143299 0.000129303 20 1 0.000036571 -0.000134139 -0.000105797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445045 RMS 0.000120976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350519 RMS 0.000100335 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= -2.21D-04 DEPred=-2.39D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.0607D-01 3.7462D-01 Trust test= 9.25D-01 RLast= 1.25D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00390 0.00417 0.00630 0.00711 0.00888 Eigenvalues --- 0.00958 0.01716 0.02404 0.03795 0.04481 Eigenvalues --- 0.04774 0.05288 0.05630 0.05718 0.06966 Eigenvalues --- 0.07148 0.07318 0.07665 0.08868 0.15640 Eigenvalues --- 0.15923 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16016 0.16780 0.17003 0.18079 0.19364 Eigenvalues --- 0.20441 0.21813 0.23891 0.28220 0.28921 Eigenvalues --- 0.30653 0.33312 0.33410 0.33785 0.33905 Eigenvalues --- 0.33938 0.34035 0.34188 0.34211 0.34325 Eigenvalues --- 0.34722 0.35147 0.35680 0.36610 0.37847 Eigenvalues --- 0.44412 0.49402 0.51186 0.52553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.46464178D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88133 0.04002 0.07865 Iteration 1 RMS(Cart)= 0.01238805 RMS(Int)= 0.00025211 Iteration 2 RMS(Cart)= 0.00023927 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 -0.00005 -0.00005 0.00004 -0.00001 2.05868 R2 2.05744 -0.00008 -0.00006 0.00002 -0.00004 2.05739 R3 2.05714 -0.00005 -0.00003 -0.00005 -0.00008 2.05705 R4 2.86922 -0.00035 0.00014 -0.00160 -0.00146 2.86777 R5 2.06701 -0.00010 -0.00003 -0.00018 -0.00020 2.06681 R6 2.89536 -0.00031 0.00011 -0.00091 -0.00080 2.89456 R7 2.69190 0.00030 0.00009 0.00024 0.00033 2.69223 R8 2.06978 -0.00003 -0.00009 0.00033 0.00024 2.07002 R9 2.80506 -0.00028 0.00015 -0.00138 -0.00123 2.80383 R10 2.72247 -0.00016 0.00007 -0.00057 -0.00050 2.72197 R11 2.04708 -0.00008 -0.00003 -0.00011 -0.00014 2.04694 R12 2.79887 -0.00022 0.00003 -0.00070 -0.00068 2.79819 R13 2.07332 -0.00008 -0.00003 -0.00012 -0.00015 2.07317 R14 2.06229 -0.00002 -0.00005 0.00013 0.00008 2.06237 R15 2.06004 -0.00010 -0.00003 -0.00018 -0.00020 2.05984 R16 2.69026 0.00013 0.00002 -0.00020 -0.00019 2.69008 R17 1.83018 0.00000 -0.00010 0.00031 0.00021 1.83039 R18 2.70426 -0.00003 0.00014 -0.00098 -0.00084 2.70342 R19 1.82333 0.00004 -0.00009 0.00031 0.00022 1.82356 A1 1.89432 0.00002 -0.00004 0.00031 0.00027 1.89459 A2 1.89782 0.00006 -0.00006 0.00049 0.00043 1.89824 A3 1.92893 -0.00004 0.00004 -0.00039 -0.00035 1.92859 A4 1.89430 0.00004 -0.00002 0.00032 0.00030 1.89460 A5 1.93179 0.00001 -0.00005 0.00026 0.00021 1.93200 A6 1.91592 -0.00009 0.00013 -0.00096 -0.00083 1.91509 A7 1.92791 -0.00003 -0.00023 0.00051 0.00028 1.92819 A8 1.96402 -0.00002 0.00010 -0.00081 -0.00071 1.96331 A9 1.95377 0.00011 0.00019 -0.00052 -0.00034 1.95343 A10 1.88329 0.00005 -0.00031 0.00122 0.00091 1.88420 A11 1.76752 0.00000 -0.00012 0.00051 0.00039 1.76791 A12 1.95623 -0.00011 0.00031 -0.00065 -0.00034 1.95589 A13 1.92246 -0.00001 -0.00005 0.00026 0.00021 1.92267 A14 1.95864 -0.00007 0.00005 -0.00132 -0.00128 1.95736 A15 1.95288 0.00001 0.00014 0.00073 0.00087 1.95375 A16 1.91912 0.00003 -0.00006 -0.00006 -0.00012 1.91900 A17 1.87313 -0.00001 -0.00024 0.00135 0.00110 1.87424 A18 1.83403 0.00004 0.00016 -0.00089 -0.00073 1.83330 A19 2.06062 0.00016 -0.00005 0.00097 0.00092 2.06154 A20 2.11878 -0.00025 0.00009 -0.00138 -0.00129 2.11749 A21 2.08131 0.00008 -0.00005 0.00053 0.00048 2.08179 A22 1.93702 -0.00002 0.00000 -0.00006 -0.00006 1.93696 A23 1.94557 -0.00003 -0.00001 -0.00024 -0.00025 1.94533 A24 1.94803 -0.00006 0.00007 -0.00049 -0.00042 1.94761 A25 1.86214 0.00000 0.00000 -0.00017 -0.00016 1.86198 A26 1.86875 0.00007 -0.00006 0.00078 0.00072 1.86947 A27 1.89858 0.00004 -0.00002 0.00024 0.00022 1.89880 A28 1.90961 -0.00002 0.00060 -0.00225 -0.00165 1.90796 A29 1.76555 0.00000 0.00065 -0.00288 -0.00222 1.76333 A30 1.91786 0.00005 0.00055 -0.00100 -0.00045 1.91742 A31 1.76122 0.00000 0.00087 -0.00310 -0.00222 1.75899 D1 -1.03439 0.00003 -0.00019 0.00474 0.00455 -1.02984 D2 1.07162 0.00006 -0.00068 0.00610 0.00542 1.07705 D3 -2.98982 -0.00002 -0.00002 0.00412 0.00410 -2.98572 D4 -3.13356 0.00002 -0.00014 0.00443 0.00430 -3.12927 D5 -1.02755 0.00005 -0.00063 0.00580 0.00517 -1.02238 D6 1.19419 -0.00003 0.00004 0.00381 0.00385 1.19803 D7 1.05890 0.00002 -0.00016 0.00448 0.00433 1.06322 D8 -3.11828 0.00005 -0.00065 0.00585 0.00520 -3.11308 D9 -0.89654 -0.00003 0.00002 0.00386 0.00388 -0.89266 D10 1.03529 -0.00002 -0.00009 -0.01073 -0.01082 1.02447 D11 -1.10909 -0.00001 -0.00001 -0.00991 -0.00992 -1.11901 D12 3.11731 -0.00002 -0.00033 -0.00839 -0.00872 3.10859 D13 -3.11645 -0.00004 -0.00053 -0.00976 -0.01029 -3.12675 D14 1.02236 -0.00003 -0.00045 -0.00894 -0.00939 1.01296 D15 -1.03443 -0.00004 -0.00078 -0.00742 -0.00820 -1.04263 D16 -1.18515 -0.00006 -0.00069 -0.00881 -0.00949 -1.19464 D17 2.95366 -0.00005 -0.00061 -0.00799 -0.00860 2.94507 D18 0.89688 -0.00007 -0.00093 -0.00647 -0.00740 0.88948 D19 -1.07651 -0.00007 -0.00051 -0.00221 -0.00272 -1.07923 D20 -3.13046 -0.00008 -0.00026 -0.00286 -0.00312 -3.13358 D21 1.14940 -0.00009 0.00004 -0.00427 -0.00423 1.14517 D22 -0.51817 0.00006 -0.00083 0.01119 0.01037 -0.50781 D23 2.85142 0.00007 -0.00077 0.01052 0.00975 2.86117 D24 -2.66443 0.00009 -0.00075 0.01183 0.01107 -2.65336 D25 0.70516 0.00010 -0.00069 0.01115 0.01046 0.71562 D26 1.60796 0.00006 -0.00053 0.01076 0.01023 1.61819 D27 -1.30564 0.00007 -0.00046 0.01008 0.00962 -1.29602 D28 -1.33785 -0.00001 -0.00098 -0.00712 -0.00810 -1.34596 D29 0.77302 -0.00002 -0.00111 -0.00548 -0.00659 0.76643 D30 2.81546 0.00003 -0.00122 -0.00536 -0.00657 2.80888 D31 1.45218 -0.00007 0.00041 -0.00696 -0.00655 1.44563 D32 -0.62093 -0.00004 0.00041 -0.00655 -0.00614 -0.62707 D33 -2.74794 -0.00003 0.00038 -0.00634 -0.00596 -2.75390 D34 -1.45878 -0.00007 0.00047 -0.00769 -0.00722 -1.46600 D35 2.75129 -0.00005 0.00047 -0.00728 -0.00681 2.74448 D36 0.62428 -0.00004 0.00044 -0.00707 -0.00663 0.61765 D37 -1.55427 0.00005 0.00345 -0.00665 -0.00320 -1.55747 D38 1.70980 0.00031 0.00280 0.04838 0.05119 1.76099 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.068243 0.001800 NO RMS Displacement 0.012469 0.001200 NO Predicted change in Energy=-1.504297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.196025 2.742566 -0.129165 2 6 0 -0.712144 2.173849 0.067286 3 1 0 -0.852866 2.107240 1.144823 4 1 0 -1.558952 2.707767 -0.360244 5 6 0 -0.615926 0.789778 -0.547584 6 1 0 -0.462128 0.860965 -1.628081 7 6 0 0.534308 -0.033662 0.039892 8 1 0 0.407488 -0.140613 1.122662 9 6 0 1.859247 0.563999 -0.258062 10 1 0 1.965051 1.143623 -1.166993 11 6 0 3.072728 0.155730 0.485820 12 1 0 3.499604 -0.763850 0.066635 13 1 0 2.847795 -0.052376 1.533276 14 1 0 3.848395 0.920079 0.438377 15 8 0 -1.857505 0.093659 -0.487754 16 8 0 -2.232013 -0.085136 0.873940 17 1 0 -1.804730 -0.931029 1.074140 18 8 0 0.587894 -1.359618 -0.520227 19 8 0 -0.427247 -2.177486 0.068975 20 1 0 -1.097597 -2.161161 -0.624970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089405 0.000000 3 H 1.768292 1.088726 0.000000 4 H 1.770466 1.088546 1.767602 0.000000 5 C 2.155857 1.517556 2.157798 2.145478 0.000000 6 H 2.494060 2.158806 3.065106 2.494215 1.093707 7 C 2.801866 2.535251 2.780033 3.472359 1.531737 8 H 3.150318 2.779231 2.577174 3.765523 2.168577 9 C 2.743916 3.051150 3.421291 4.036119 2.502255 10 H 2.600607 3.122849 3.770107 3.939034 2.677745 11 C 3.917314 4.309667 4.433166 5.355481 3.882797 12 H 4.821507 5.135066 5.324438 6.150068 4.441690 13 H 4.196105 4.447288 4.302293 5.533825 4.127537 14 H 4.121088 4.744277 4.900027 5.750914 4.573758 15 O 3.370798 2.438671 2.780129 2.634190 1.424668 16 O 3.859726 2.839666 2.604215 3.126744 2.323347 17 H 4.352731 3.442059 3.184670 3.919018 2.646587 18 O 4.139373 3.810599 4.106981 4.601974 2.463704 19 O 4.963329 4.360653 4.438185 5.032960 3.036511 20 H 5.095667 4.406825 4.627236 4.897896 2.990993 6 7 8 9 10 6 H 0.000000 7 C 2.139013 0.000000 8 H 3.053847 1.095405 0.000000 9 C 2.711812 1.483725 2.123788 0.000000 10 H 2.486705 2.211244 3.052504 1.083196 0.000000 11 C 4.178654 2.584241 2.756246 1.480737 2.221412 12 H 4.605151 3.053993 3.326379 2.135271 2.741376 13 H 4.667330 2.753683 2.476184 2.136829 3.082386 14 H 4.780623 3.471539 3.665126 2.137412 2.484787 15 O 1.958618 2.452629 2.789000 3.753428 4.021906 16 O 3.207446 2.889778 2.651774 4.294323 4.826034 17 H 3.509391 2.710357 2.349686 4.175476 4.851610 18 O 2.694602 1.440405 2.053681 2.320641 2.929349 19 O 3.480432 2.349769 2.440470 3.584794 4.275567 20 H 3.247045 2.762500 3.066287 4.037827 4.538194 11 12 13 14 15 11 C 0.000000 12 H 1.097072 0.000000 13 H 1.091360 1.755587 0.000000 14 H 1.090018 1.759394 1.773605 0.000000 15 O 5.025824 5.453557 5.123060 5.839348 0.000000 16 O 5.324372 5.827849 5.122523 6.178311 1.423529 17 H 5.031577 5.401757 4.756977 5.982359 1.868765 18 O 3.079418 3.029422 3.321582 4.092286 2.844828 19 O 4.226995 4.173551 4.169672 5.292682 2.741111 20 H 4.898312 4.854385 4.967003 5.923478 2.383380 16 17 18 19 20 16 O 0.000000 17 H 0.968600 0.000000 18 O 3.394095 2.906949 0.000000 19 O 2.878034 2.112220 1.430587 0.000000 20 H 2.800627 2.213649 1.869311 0.964985 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 0.162539 2.742722 -0.130148 2 6 0 -0.739339 2.165161 0.069459 3 1 0 -0.876881 2.099117 1.147441 4 1 0 -1.592523 2.689646 -0.357068 5 6 0 -0.630465 0.781005 -0.543106 6 1 0 -0.479901 0.851756 -1.624088 7 6 0 0.529445 -0.029604 0.043186 8 1 0 0.406227 -0.135837 1.126443 9 6 0 1.847541 0.580951 -0.258948 10 1 0 1.945338 1.159940 -1.169180 11 6 0 3.066833 0.186423 0.482845 12 1 0 3.502072 -0.729542 0.064344 13 1 0 2.846454 -0.022024 1.531200 14 1 0 3.834569 0.958533 0.432196 15 8 0 -1.864754 0.072405 -0.479109 16 8 0 -2.234270 -0.107672 0.883779 17 1 0 -1.797940 -0.948803 1.084526 18 8 0 0.595225 -1.355980 -0.514635 19 8 0 -0.410174 -2.183041 0.078427 20 1 0 -1.082260 -2.174819 -0.613982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0990332 1.2698730 0.8998795 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 510.3566287542 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 = 510.3446674928 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001505 0.000021 -0.001447 Ang= -0.24 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) = -497.838714443 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000031430 0.000044458 0.000012018 2 6 0.000116873 0.000119194 0.000007957 3 1 0.000009106 0.000011105 -0.000071488 4 1 0.000034610 0.000008578 0.000014704 5 6 -0.000252943 -0.000311510 0.000014942 6 1 0.000065017 0.000009564 0.000049238 7 6 0.000034221 -0.000004591 -0.000170603 8 1 -0.000075311 -0.000002478 -0.000132177 9 6 0.000162709 0.000053334 -0.000138288 10 1 -0.000015275 0.000162076 0.000165938 11 6 0.000143355 -0.000010750 -0.000077025 12 1 -0.000059865 -0.000009854 0.000081895 13 1 0.000004400 0.000029234 -0.000000473 14 1 -0.000010665 -0.000061857 -0.000006392 15 8 0.000086218 0.000116311 -0.000150805 16 8 -0.000192219 -0.000201381 0.000135316 17 1 -0.000005827 0.000150297 0.000050857 18 8 0.000392287 0.000268694 0.000128290 19 8 -0.000479354 -0.000349332 -0.000348102 20 1 0.000074092 -0.000021091 0.000434198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479354 RMS 0.000156967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527931 RMS 0.000116753 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= -9.03D-06 DEPred=-1.50D-05 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 1.7838D-01 2.0561D-01 Trust test= 6.00D-01 RLast= 6.85D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00327 0.00432 0.00521 0.00887 0.00925 Eigenvalues --- 0.00987 0.01874 0.02628 0.03916 0.04538 Eigenvalues --- 0.04780 0.05316 0.05629 0.05724 0.06969 Eigenvalues --- 0.07151 0.07311 0.07669 0.08868 0.15628 Eigenvalues --- 0.15939 0.15978 0.16000 0.16000 0.16002 Eigenvalues --- 0.16044 0.16609 0.17126 0.18046 0.19412 Eigenvalues --- 0.20422 0.21704 0.23952 0.27985 0.29312 Eigenvalues --- 0.30905 0.33326 0.33432 0.33785 0.33931 Eigenvalues --- 0.33978 0.34099 0.34218 0.34272 0.34341 Eigenvalues --- 0.34769 0.35110 0.35824 0.37835 0.38655 Eigenvalues --- 0.44370 0.48905 0.51598 0.54822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.79669048D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71261 0.26063 0.01532 0.01144 Iteration 1 RMS(Cart)= 0.00640961 RMS(Int)= 0.00002709 Iteration 2 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 -0.00001 0.00000 0.00009 0.00009 2.05877 R2 2.05739 -0.00007 0.00001 0.00002 0.00003 2.05742 R3 2.05705 -0.00003 0.00003 0.00005 0.00008 2.05713 R4 2.86777 0.00015 0.00047 -0.00024 0.00023 2.86800 R5 2.06681 -0.00004 0.00006 -0.00009 -0.00003 2.06678 R6 2.89456 0.00006 0.00027 -0.00012 0.00015 2.89471 R7 2.69223 0.00007 -0.00007 0.00056 0.00049 2.69273 R8 2.07002 -0.00012 -0.00007 0.00023 0.00016 2.07017 R9 2.80383 0.00027 0.00040 0.00010 0.00050 2.80434 R10 2.72197 0.00001 0.00017 -0.00074 -0.00057 2.72140 R11 2.04694 -0.00005 0.00005 -0.00006 -0.00001 2.04693 R12 2.79819 0.00007 0.00022 -0.00003 0.00019 2.79837 R13 2.07317 -0.00005 0.00005 -0.00001 0.00004 2.07321 R14 2.06237 -0.00001 -0.00002 0.00023 0.00021 2.06258 R15 2.05984 -0.00005 0.00006 -0.00010 -0.00003 2.05980 R16 2.69008 0.00024 0.00006 -0.00003 0.00004 2.69012 R17 1.83039 -0.00012 -0.00006 0.00016 0.00010 1.83049 R18 2.70342 0.00053 0.00028 -0.00053 -0.00025 2.70317 R19 1.82356 -0.00036 -0.00006 0.00001 -0.00005 1.82351 A1 1.89459 -0.00003 -0.00009 -0.00004 -0.00013 1.89446 A2 1.89824 -0.00005 -0.00014 0.00001 -0.00012 1.89812 A3 1.92859 0.00008 0.00011 0.00018 0.00029 1.92888 A4 1.89460 -0.00001 -0.00009 -0.00003 -0.00012 1.89448 A5 1.93200 -0.00001 -0.00006 0.00032 0.00025 1.93225 A6 1.91509 0.00002 0.00027 -0.00045 -0.00018 1.91491 A7 1.92819 0.00001 -0.00011 -0.00025 -0.00036 1.92783 A8 1.96331 -0.00008 0.00024 -0.00025 -0.00001 1.96330 A9 1.95343 0.00000 0.00014 0.00057 0.00071 1.95414 A10 1.88420 -0.00006 -0.00030 -0.00027 -0.00057 1.88363 A11 1.76791 -0.00002 -0.00014 0.00029 0.00015 1.76807 A12 1.95589 0.00015 0.00011 -0.00009 0.00002 1.95592 A13 1.92267 0.00000 -0.00009 -0.00060 -0.00069 1.92199 A14 1.95736 -0.00001 0.00040 0.00004 0.00044 1.95780 A15 1.95375 0.00003 -0.00024 -0.00026 -0.00050 1.95325 A16 1.91900 0.00001 0.00003 -0.00018 -0.00015 1.91885 A17 1.87424 -0.00005 -0.00038 0.00000 -0.00038 1.87386 A18 1.83330 0.00003 0.00026 0.00107 0.00133 1.83462 A19 2.06154 0.00005 -0.00027 0.00108 0.00080 2.06234 A20 2.11749 -0.00005 0.00039 -0.00115 -0.00076 2.11673 A21 2.08179 0.00000 -0.00015 0.00048 0.00033 2.08212 A22 1.93696 0.00001 0.00002 0.00009 0.00012 1.93707 A23 1.94533 -0.00002 0.00007 -0.00031 -0.00024 1.94508 A24 1.94761 0.00004 0.00014 0.00010 0.00024 1.94785 A25 1.86198 -0.00002 0.00004 -0.00053 -0.00048 1.86149 A26 1.86947 0.00000 -0.00022 0.00061 0.00038 1.86986 A27 1.89880 -0.00001 -0.00007 0.00005 -0.00002 1.89878 A28 1.90796 0.00034 0.00056 0.00057 0.00114 1.90910 A29 1.76333 0.00010 0.00075 0.00024 0.00100 1.76433 A30 1.91742 0.00022 0.00023 -0.00022 0.00000 1.91742 A31 1.75899 0.00038 0.00082 0.00071 0.00153 1.76052 D1 -1.02984 0.00004 -0.00133 0.00512 0.00379 -1.02605 D2 1.07705 -0.00009 -0.00163 0.00444 0.00280 1.07985 D3 -2.98572 0.00006 -0.00117 0.00458 0.00341 -2.98231 D4 -3.12927 0.00003 -0.00125 0.00484 0.00359 -3.12568 D5 -1.02238 -0.00009 -0.00155 0.00416 0.00261 -1.01977 D6 1.19803 0.00005 -0.00109 0.00431 0.00321 1.20125 D7 1.06322 0.00004 -0.00126 0.00496 0.00370 1.06692 D8 -3.11308 -0.00008 -0.00156 0.00428 0.00272 -3.11036 D9 -0.89266 0.00006 -0.00110 0.00443 0.00332 -0.88934 D10 1.02447 0.00008 0.00290 -0.00093 0.00197 1.02644 D11 -1.11901 0.00009 0.00265 -0.00029 0.00236 -1.11665 D12 3.10859 0.00003 0.00221 -0.00150 0.00071 3.10930 D13 -3.12675 0.00000 0.00271 -0.00158 0.00112 -3.12562 D14 1.01296 0.00001 0.00245 -0.00095 0.00151 1.01447 D15 -1.04263 -0.00005 0.00202 -0.00215 -0.00014 -1.04276 D16 -1.19464 0.00002 0.00243 -0.00143 0.00100 -1.19364 D17 2.94507 0.00002 0.00218 -0.00079 0.00139 2.94645 D18 0.88948 -0.00003 0.00174 -0.00200 -0.00026 0.88922 D19 -1.07923 0.00008 0.00060 0.00298 0.00357 -1.07566 D20 -3.13358 0.00007 0.00075 0.00285 0.00360 -3.12998 D21 1.14517 0.00010 0.00113 0.00303 0.00416 1.14933 D22 -0.50781 0.00006 -0.00311 0.01564 0.01253 -0.49527 D23 2.86117 0.00004 -0.00291 0.01352 0.01060 2.87177 D24 -2.65336 0.00007 -0.00330 0.01652 0.01322 -2.64014 D25 0.71562 0.00005 -0.00310 0.01439 0.01129 0.72691 D26 1.61819 0.00011 -0.00301 0.01604 0.01303 1.63122 D27 -1.29602 0.00009 -0.00281 0.01392 0.01110 -1.28492 D28 -1.34596 -0.00004 0.00228 -0.00002 0.00226 -1.34369 D29 0.76643 -0.00006 0.00178 -0.00091 0.00086 0.76730 D30 2.80888 -0.00006 0.00176 -0.00060 0.00116 2.81004 D31 1.44563 -0.00006 0.00194 -0.00900 -0.00706 1.43857 D32 -0.62707 -0.00002 0.00182 -0.00819 -0.00637 -0.63344 D33 -2.75390 -0.00002 0.00176 -0.00810 -0.00634 -2.76024 D34 -1.46600 -0.00008 0.00215 -0.01122 -0.00907 -1.47507 D35 2.74448 -0.00004 0.00203 -0.01041 -0.00838 2.73610 D36 0.61765 -0.00005 0.00198 -0.01032 -0.00835 0.60931 D37 -1.55747 0.00015 0.00240 0.00070 0.00309 -1.55437 D38 1.76099 -0.00023 -0.01432 -0.00189 -0.01621 1.74478 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.027659 0.001800 NO RMS Displacement 0.006408 0.001200 NO Predicted change in Energy=-6.951531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.191367 2.743955 -0.134355 2 6 0 -0.714715 2.172670 0.064545 3 1 0 -0.853458 2.107669 1.142452 4 1 0 -1.563868 2.703350 -0.362469 5 6 0 -0.615637 0.787775 -0.548319 6 1 0 -0.460210 0.858080 -1.628626 7 6 0 0.535678 -0.032841 0.041189 8 1 0 0.406569 -0.139763 1.123774 9 6 0 1.860139 0.568063 -0.253679 10 1 0 1.964323 1.158260 -1.155961 11 6 0 3.074693 0.151975 0.484294 12 1 0 3.496629 -0.767513 0.059876 13 1 0 2.852201 -0.060254 1.531557 14 1 0 3.853033 0.913651 0.438062 15 8 0 -1.856049 0.088959 -0.489524 16 8 0 -2.235960 -0.085572 0.871246 17 1 0 -1.805502 -0.928276 1.078230 18 8 0 0.591981 -1.358764 -0.517966 19 8 0 -0.424194 -2.177057 0.068539 20 1 0 -1.099590 -2.150045 -0.620124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089455 0.000000 3 H 1.768263 1.088742 0.000000 4 H 1.770461 1.088587 1.767570 0.000000 5 C 2.156215 1.517680 2.158098 2.145486 0.000000 6 H 2.492774 2.158644 3.065124 2.495242 1.093692 7 C 2.803562 2.535411 2.779256 3.472430 1.531815 8 H 3.153574 2.779675 2.576620 3.764948 2.168209 9 C 2.744730 3.050558 3.418066 4.036720 2.502909 10 H 2.588722 3.113825 3.758187 3.932564 2.676319 11 C 3.926150 4.314975 4.437148 5.361228 3.884465 12 H 4.826271 5.136158 5.325589 6.150926 4.438419 13 H 4.209381 4.456564 4.310824 5.543149 4.131700 14 H 4.133458 4.752785 4.906414 5.760788 4.577969 15 O 3.371507 2.439567 2.782755 2.633734 1.424929 16 O 3.861265 2.839826 2.606755 3.122795 2.324510 17 H 4.352370 3.439948 3.182369 3.914423 2.646936 18 O 4.140042 3.810223 4.106390 4.601373 2.463106 19 O 4.963511 4.359420 4.438067 5.030209 3.034369 20 H 5.084661 4.393491 4.614692 4.882354 2.978280 6 7 8 9 10 6 H 0.000000 7 C 2.138648 0.000000 8 H 3.053310 1.095488 0.000000 9 C 2.712676 1.483991 2.123973 0.000000 10 H 2.488349 2.211993 3.051009 1.083190 0.000000 11 C 4.178343 2.584007 2.759154 1.480835 2.221704 12 H 4.598931 3.050791 3.327825 2.135458 2.744963 13 H 4.669278 2.754674 2.480670 2.136828 3.081535 14 H 4.783132 3.472491 3.668514 2.137653 2.483540 15 O 1.958945 2.452927 2.788277 3.754360 4.022783 16 O 3.208290 2.893744 2.655121 4.297758 4.826910 17 H 3.511117 2.712634 2.348847 4.177312 4.853537 18 O 2.693523 1.440103 2.053205 2.321796 2.936966 19 O 3.477603 2.349419 2.440134 3.585762 4.281209 20 H 3.236464 2.755720 3.057929 4.035144 4.540877 11 12 13 14 15 11 C 0.000000 12 H 1.097095 0.000000 13 H 1.091469 1.755377 0.000000 14 H 1.090001 1.759648 1.773665 0.000000 15 O 5.026381 5.448537 5.125881 5.842444 0.000000 16 O 5.330028 5.829747 5.130891 6.185623 1.423548 17 H 5.033488 5.401433 4.759534 5.985108 1.869539 18 O 3.074201 3.020010 3.315911 4.088070 2.844215 19 O 4.223677 4.166503 4.166058 5.289962 2.737968 20 H 4.893227 4.847580 4.961210 5.918992 2.366944 16 17 18 19 20 16 O 0.000000 17 H 0.968653 0.000000 18 O 3.398261 2.912230 0.000000 19 O 2.881171 2.118240 1.430456 0.000000 20 H 2.788830 2.208039 1.870287 0.964959 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 0.154077 2.744871 -0.132419 2 6 0 -0.744936 2.163536 0.069415 3 1 0 -0.880004 2.097879 1.147750 4 1 0 -1.601199 2.684210 -0.355712 5 6 0 -0.631853 0.779334 -0.542590 6 1 0 -0.480169 0.850482 -1.623373 7 6 0 0.530277 -0.027700 0.044443 8 1 0 0.405329 -0.135163 1.127463 9 6 0 1.847044 0.587906 -0.254525 10 1 0 1.942087 1.178482 -1.157568 11 6 0 3.068231 0.186214 0.480471 12 1 0 3.499395 -0.728797 0.055652 13 1 0 2.851004 -0.027635 1.528509 14 1 0 3.837770 0.956612 0.431497 15 8 0 -1.864110 0.066573 -0.479844 16 8 0 -2.238321 -0.111098 0.882099 17 1 0 -1.797789 -0.948701 1.088594 18 8 0 0.600066 -1.353373 -0.513785 19 8 0 -0.405183 -2.182620 0.076155 20 1 0 -1.082710 -2.163835 -0.610685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1020588 1.2686182 0.8993300 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 510.3414094543 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 = 510.3294443487 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 0.000124 -0.000836 Ang= -0.11 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) = -497.838723446 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000072151 -0.000020353 0.000007981 2 6 -0.000002289 0.000081630 0.000007627 3 1 0.000004388 0.000007958 -0.000079233 4 1 0.000053346 0.000008724 0.000024401 5 6 -0.000051206 -0.000187964 0.000060282 6 1 -0.000023530 -0.000022456 0.000030558 7 6 -0.000084248 0.000104136 -0.000057804 8 1 -0.000026192 -0.000008850 -0.000077236 9 6 0.000086277 -0.000065372 -0.000141103 10 1 -0.000030251 0.000110144 0.000168455 11 6 0.000118159 -0.000019597 -0.000051718 12 1 -0.000073788 0.000020219 0.000083082 13 1 0.000005531 0.000032128 -0.000028012 14 1 -0.000045563 -0.000067514 -0.000012051 15 8 0.000082691 0.000216838 -0.000212008 16 8 -0.000001891 -0.000182221 0.000159534 17 1 -0.000037821 0.000185805 0.000005334 18 8 0.000288038 0.000147794 -0.000011021 19 8 -0.000342082 -0.000300754 -0.000081369 20 1 0.000152581 -0.000040296 0.000204301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342082 RMS 0.000114342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379632 RMS 0.000094025 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= -9.00D-06 DEPred=-6.95D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 3.0000D-01 1.2237D-01 Trust test= 1.30D+00 RLast= 4.08D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00124 0.00420 0.00464 0.00887 0.00957 Eigenvalues --- 0.01108 0.01902 0.02599 0.03897 0.04580 Eigenvalues --- 0.04825 0.05309 0.05629 0.05725 0.07043 Eigenvalues --- 0.07150 0.07290 0.07671 0.09069 0.15631 Eigenvalues --- 0.15927 0.15987 0.16000 0.16006 0.16025 Eigenvalues --- 0.16062 0.16537 0.17197 0.18170 0.19577 Eigenvalues --- 0.20600 0.21706 0.23548 0.28100 0.29740 Eigenvalues --- 0.30934 0.33340 0.33446 0.33778 0.33961 Eigenvalues --- 0.33996 0.34142 0.34233 0.34308 0.34408 Eigenvalues --- 0.34850 0.35515 0.36387 0.37716 0.38613 Eigenvalues --- 0.46446 0.51229 0.53812 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.89125275D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38181 -0.86484 -0.59586 -0.00016 0.07905 Iteration 1 RMS(Cart)= 0.01932799 RMS(Int)= 0.00019916 Iteration 2 RMS(Cart)= 0.00031074 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 -0.00007 0.00005 -0.00023 -0.00018 2.05859 R2 2.05742 -0.00007 -0.00008 -0.00004 -0.00013 2.05730 R3 2.05713 -0.00005 -0.00001 -0.00001 -0.00002 2.05711 R4 2.86800 0.00006 -0.00042 0.00070 0.00028 2.86828 R5 2.06678 -0.00004 -0.00021 0.00003 -0.00018 2.06660 R6 2.89471 0.00007 -0.00021 0.00039 0.00018 2.89489 R7 2.69273 -0.00015 0.00090 -0.00087 0.00002 2.69275 R8 2.07017 -0.00007 0.00022 0.00022 0.00043 2.07061 R9 2.80434 0.00006 0.00009 0.00047 0.00056 2.80490 R10 2.72140 0.00014 -0.00103 -0.00008 -0.00111 2.72029 R11 2.04693 -0.00008 -0.00016 -0.00025 -0.00041 2.04652 R12 2.79837 0.00000 -0.00015 0.00035 0.00020 2.79857 R13 2.07321 -0.00008 -0.00009 -0.00017 -0.00026 2.07295 R14 2.06258 -0.00004 0.00024 0.00015 0.00039 2.06297 R15 2.05980 -0.00008 -0.00022 -0.00025 -0.00047 2.05933 R16 2.69012 0.00017 -0.00007 0.00048 0.00041 2.69053 R17 1.83049 -0.00017 0.00010 -0.00017 -0.00007 1.83042 R18 2.70317 0.00037 -0.00073 0.00084 0.00011 2.70328 R19 1.82351 -0.00025 -0.00010 -0.00037 -0.00047 1.82304 A1 1.89446 -0.00001 -0.00005 -0.00019 -0.00023 1.89423 A2 1.89812 -0.00004 0.00002 -0.00046 -0.00044 1.89768 A3 1.92888 0.00002 0.00024 0.00022 0.00046 1.92934 A4 1.89448 -0.00002 -0.00001 -0.00035 -0.00036 1.89412 A5 1.93225 -0.00001 0.00039 0.00033 0.00072 1.93297 A6 1.91491 0.00005 -0.00059 0.00041 -0.00018 1.91473 A7 1.92783 0.00002 -0.00059 0.00054 -0.00005 1.92778 A8 1.96330 -0.00002 -0.00037 0.00031 -0.00006 1.96325 A9 1.95414 -0.00010 0.00094 -0.00066 0.00027 1.95441 A10 1.88363 -0.00004 -0.00065 0.00092 0.00027 1.88390 A11 1.76807 -0.00001 0.00034 -0.00062 -0.00027 1.76779 A12 1.95592 0.00015 0.00031 -0.00048 -0.00018 1.95574 A13 1.92199 -0.00001 -0.00081 -0.00023 -0.00103 1.92095 A14 1.95780 -0.00005 -0.00012 0.00098 0.00085 1.95865 A15 1.95325 0.00025 -0.00004 0.00111 0.00107 1.95433 A16 1.91885 0.00003 -0.00034 -0.00045 -0.00079 1.91806 A17 1.87386 -0.00006 -0.00009 -0.00135 -0.00144 1.87242 A18 1.83462 -0.00015 0.00149 -0.00017 0.00132 1.83594 A19 2.06234 0.00004 0.00154 0.00109 0.00262 2.06496 A20 2.11673 -0.00007 -0.00165 -0.00095 -0.00261 2.11412 A21 2.08212 0.00003 0.00068 0.00084 0.00151 2.08363 A22 1.93707 0.00000 0.00010 0.00015 0.00025 1.93732 A23 1.94508 -0.00002 -0.00048 -0.00040 -0.00087 1.94421 A24 1.94785 0.00002 0.00016 0.00037 0.00053 1.94838 A25 1.86149 -0.00002 -0.00073 -0.00084 -0.00156 1.85993 A26 1.86986 0.00002 0.00087 0.00072 0.00159 1.87145 A27 1.89878 0.00000 0.00009 -0.00002 0.00007 1.89884 A28 1.90910 -0.00006 0.00131 -0.00125 0.00005 1.90915 A29 1.76433 0.00005 0.00080 0.00013 0.00093 1.76526 A30 1.91742 0.00038 0.00024 -0.00026 -0.00003 1.91739 A31 1.76052 0.00008 0.00162 -0.00063 0.00099 1.76151 D1 -1.02605 -0.00001 0.00739 0.00119 0.00857 -1.01748 D2 1.07985 -0.00005 0.00589 0.00295 0.00884 1.08869 D3 -2.98231 0.00005 0.00678 0.00200 0.00878 -2.97353 D4 -3.12568 -0.00001 0.00703 0.00106 0.00809 -3.11758 D5 -1.01977 -0.00005 0.00554 0.00282 0.00836 -1.01141 D6 1.20125 0.00005 0.00643 0.00187 0.00830 1.20955 D7 1.06692 -0.00001 0.00718 0.00102 0.00820 1.07512 D8 -3.11036 -0.00005 0.00568 0.00279 0.00847 -3.10189 D9 -0.88934 0.00005 0.00658 0.00183 0.00841 -0.88093 D10 1.02644 -0.00001 -0.00214 0.00331 0.00117 1.02761 D11 -1.11665 0.00000 -0.00103 0.00336 0.00233 -1.11432 D12 3.10930 0.00006 -0.00282 0.00217 -0.00065 3.10866 D13 -3.12562 -0.00002 -0.00357 0.00482 0.00125 -3.12437 D14 1.01447 -0.00001 -0.00246 0.00487 0.00242 1.01688 D15 -1.04276 0.00005 -0.00425 0.00369 -0.00056 -1.04332 D16 -1.19364 0.00002 -0.00337 0.00436 0.00099 -1.19265 D17 2.94645 0.00003 -0.00226 0.00441 0.00215 2.94860 D18 0.88922 0.00009 -0.00405 0.00322 -0.00083 0.88840 D19 -1.07566 0.00002 0.00348 -0.00194 0.00154 -1.07412 D20 -3.12998 0.00005 0.00357 -0.00193 0.00164 -3.12834 D21 1.14933 0.00004 0.00401 -0.00246 0.00155 1.15087 D22 -0.49527 -0.00001 0.02189 0.02066 0.04255 -0.45272 D23 2.87177 -0.00003 0.01892 0.01559 0.03452 2.90629 D24 -2.64014 0.00003 0.02326 0.02059 0.04386 -2.59629 D25 0.72691 0.00001 0.02030 0.01553 0.03582 0.76273 D26 1.63122 0.00017 0.02274 0.02246 0.04521 1.67643 D27 -1.28492 0.00015 0.01977 0.01740 0.03717 -1.24774 D28 -1.34369 -0.00011 -0.00244 -0.00259 -0.00503 -1.34872 D29 0.76730 -0.00002 -0.00353 -0.00308 -0.00661 0.76069 D30 2.81004 -0.00009 -0.00323 -0.00431 -0.00754 2.80251 D31 1.43857 -0.00005 -0.01271 -0.01157 -0.02427 1.41429 D32 -0.63344 -0.00002 -0.01155 -0.01035 -0.02190 -0.65534 D33 -2.76024 -0.00002 -0.01143 -0.01031 -0.02174 -2.78198 D34 -1.47507 -0.00007 -0.01581 -0.01671 -0.03253 -1.50760 D35 2.73610 -0.00004 -0.01466 -0.01550 -0.03015 2.70595 D36 0.60931 -0.00004 -0.01454 -0.01545 -0.02999 0.57931 D37 -1.55437 0.00011 0.00194 -0.00068 0.00126 -1.55311 D38 1.74478 0.00002 0.00695 0.00151 0.00847 1.75325 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.085913 0.001800 NO RMS Displacement 0.019303 0.001200 NO Predicted change in Energy=-1.094549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.178174 2.753054 -0.145531 2 6 0 -0.722773 2.175478 0.057960 3 1 0 -0.857922 2.113666 1.136444 4 1 0 -1.577012 2.698572 -0.368242 5 6 0 -0.615638 0.789264 -0.550921 6 1 0 -0.455675 0.857432 -1.630605 7 6 0 0.536030 -0.025516 0.046194 8 1 0 0.400594 -0.130547 1.128424 9 6 0 1.860238 0.580513 -0.240709 10 1 0 1.960096 1.203723 -1.120748 11 6 0 3.077103 0.136625 0.477196 12 1 0 3.478407 -0.785018 0.038063 13 1 0 2.863035 -0.085107 1.524463 14 1 0 3.866620 0.886372 0.431318 15 8 0 -1.853524 0.085625 -0.496261 16 8 0 -2.240354 -0.085297 0.863244 17 1 0 -1.807008 -0.924778 1.077024 18 8 0 0.600645 -1.352719 -0.507487 19 8 0 -0.410523 -2.175023 0.082202 20 1 0 -1.083087 -2.161998 -0.609285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089361 0.000000 3 H 1.767985 1.088675 0.000000 4 H 1.770098 1.088577 1.767282 0.000000 5 C 2.156606 1.517829 2.158691 2.145476 0.000000 6 H 2.490099 2.158666 3.065370 2.498150 1.093597 7 C 2.808073 2.535567 2.776302 3.472371 1.531912 8 H 3.160315 2.779496 2.573018 3.762293 2.167713 9 C 2.749242 3.050419 3.411085 4.039446 2.503951 10 H 2.554745 3.087304 3.723458 3.913051 2.670371 11 C 3.954400 4.332636 4.452833 5.379510 3.888354 12 H 4.841819 5.139538 5.330344 6.152865 4.425661 13 H 4.248825 4.485409 4.339434 5.571824 4.144021 14 H 4.173954 4.781601 4.932013 5.792796 4.589647 15 O 3.371348 2.439928 2.787455 2.630654 1.424941 16 O 3.863048 2.839478 2.611741 3.115526 2.324741 17 H 4.354542 3.438843 3.183777 3.907730 2.647170 18 O 4.143292 3.810425 4.104358 4.601580 2.463600 19 O 4.968336 4.361759 4.438969 5.031453 3.038077 20 H 5.095448 4.403265 4.623805 4.891544 2.988622 6 7 8 9 10 6 H 0.000000 7 C 2.138863 0.000000 8 H 3.053120 1.095717 0.000000 9 C 2.715133 1.484288 2.123839 0.000000 10 H 2.493154 2.213763 3.044847 1.082972 0.000000 11 C 4.176471 2.582461 2.767522 1.480941 2.222572 12 H 4.578111 3.038831 3.330188 2.135618 2.757391 13 H 4.675112 2.757495 2.494499 2.136466 3.077908 14 H 4.789008 3.474577 3.678779 2.137929 2.478800 15 O 1.958675 2.452872 2.787003 3.755296 4.022912 16 O 3.208287 2.894729 2.654614 4.298473 4.820951 17 H 3.511927 2.713137 2.346690 4.177441 4.853018 18 O 2.694805 1.439516 2.051811 2.322742 2.959661 19 O 3.483035 2.348965 2.435646 3.585192 4.299167 20 H 3.248646 2.759665 3.057407 4.039849 4.566250 11 12 13 14 15 11 C 0.000000 12 H 1.096955 0.000000 13 H 1.091676 1.754407 0.000000 14 H 1.089753 1.760371 1.773674 0.000000 15 O 5.026063 5.428906 5.134044 5.849927 0.000000 16 O 5.336069 5.820203 5.146046 6.198857 1.423765 17 H 5.033976 5.388376 4.765979 5.990597 1.870375 18 O 3.052964 2.983525 3.294552 4.069579 2.844628 19 O 4.202769 4.130113 4.142951 5.271429 2.743611 20 H 4.875582 4.808572 4.943505 5.905507 2.378688 16 17 18 19 20 16 O 0.000000 17 H 0.968617 0.000000 18 O 3.399491 2.913864 0.000000 19 O 2.885353 2.122017 1.430516 0.000000 20 H 2.796480 2.213236 1.870896 0.964711 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 0.116377 2.754631 -0.127118 2 6 0 -0.772314 2.158435 0.076564 3 1 0 -0.902007 2.088036 1.155192 4 1 0 -1.638269 2.667074 -0.343447 5 6 0 -0.640512 0.777966 -0.540473 6 1 0 -0.486139 0.855212 -1.620360 7 6 0 0.529179 -0.017428 0.047681 8 1 0 0.400059 -0.131064 1.129814 9 6 0 1.840164 0.615952 -0.240863 10 1 0 1.924385 1.245847 -1.117772 11 6 0 3.068269 0.191981 0.469908 12 1 0 3.485774 -0.719200 0.024096 13 1 0 2.862674 -0.039676 1.516724 14 1 0 3.842806 0.957263 0.425223 15 8 0 -1.864196 0.049967 -0.485043 16 8 0 -2.242288 -0.135992 0.874947 17 1 0 -1.791796 -0.968009 1.082371 18 8 0 0.617534 -1.340035 -0.513665 19 8 0 -0.375065 -2.185196 0.075255 20 1 0 -1.050458 -2.181504 -0.613583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1062269 1.2683109 0.8984057 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 510.3189691562 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 = 510.3069937059 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002159 0.000142 -0.004600 Ang= -0.58 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) = -497.838731541 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.000053181 -0.000011555 0.000023473 2 6 -0.000032588 0.000082719 -0.000020413 3 1 -0.000015704 -0.000035629 -0.000035082 4 1 0.000049864 -0.000006491 -0.000016415 5 6 -0.000050644 -0.000273718 0.000104695 6 1 -0.000009824 -0.000012468 -0.000021468 7 6 -0.000125193 0.000352690 0.000087955 8 1 0.000006110 0.000013454 -0.000020312 9 6 0.000043391 -0.000193381 -0.000112514 10 1 -0.000035046 0.000018756 0.000086707 11 6 0.000047834 -0.000005650 -0.000011749 12 1 -0.000042872 0.000024101 0.000053931 13 1 0.000000532 0.000026153 -0.000006976 14 1 -0.000045160 -0.000026335 -0.000010065 15 8 0.000219082 0.000037061 0.000003205 16 8 0.000020841 -0.000103484 0.000108543 17 1 -0.000027752 0.000187340 -0.000107259 18 8 0.000140813 -0.000044621 -0.000217835 19 8 -0.000124884 -0.000202283 0.000140155 20 1 0.000034381 0.000173340 -0.000028576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352690 RMS 0.000102022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258842 RMS 0.000076275 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= -8.10D-06 DEPred=-1.09D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.0000D-01 3.6678D-01 Trust test= 7.40D-01 RLast= 1.22D-01 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00112 0.00418 0.00463 0.00896 0.00951 Eigenvalues --- 0.01172 0.01883 0.02427 0.03910 0.04588 Eigenvalues --- 0.04865 0.05345 0.05625 0.05725 0.07148 Eigenvalues --- 0.07163 0.07290 0.07674 0.09037 0.15667 Eigenvalues --- 0.15981 0.15992 0.16002 0.16012 0.16031 Eigenvalues --- 0.16114 0.16784 0.17131 0.18276 0.19657 Eigenvalues --- 0.20583 0.21637 0.23283 0.28226 0.30060 Eigenvalues --- 0.31351 0.33346 0.33451 0.33781 0.33971 Eigenvalues --- 0.33989 0.34137 0.34226 0.34313 0.34573 Eigenvalues --- 0.34854 0.35768 0.35939 0.37750 0.38335 Eigenvalues --- 0.46384 0.51494 0.52982 0.53805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.24662756D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86397 0.53715 -0.43030 0.02717 0.00202 Iteration 1 RMS(Cart)= 0.00321807 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 -0.00006 0.00006 -0.00024 -0.00017 2.05842 R2 2.05730 -0.00003 0.00003 -0.00013 -0.00009 2.05720 R3 2.05711 -0.00004 0.00004 -0.00012 -0.00008 2.05703 R4 2.86828 0.00002 0.00010 -0.00009 0.00002 2.86830 R5 2.06660 0.00002 0.00002 0.00000 0.00002 2.06662 R6 2.89489 -0.00018 0.00006 -0.00044 -0.00038 2.89451 R7 2.69275 -0.00024 0.00019 -0.00041 -0.00022 2.69253 R8 2.07061 -0.00002 0.00000 0.00000 0.00000 2.07060 R9 2.80490 -0.00008 0.00017 -0.00039 -0.00022 2.80467 R10 2.72029 0.00012 -0.00006 0.00043 0.00037 2.72066 R11 2.04652 -0.00006 0.00006 -0.00025 -0.00020 2.04633 R12 2.79857 -0.00003 0.00007 -0.00016 -0.00009 2.79849 R13 2.07295 -0.00006 0.00006 -0.00024 -0.00018 2.07277 R14 2.06297 -0.00002 0.00003 -0.00002 0.00001 2.06298 R15 2.05933 -0.00005 0.00006 -0.00023 -0.00017 2.05916 R16 2.69053 -0.00001 -0.00003 0.00037 0.00033 2.69086 R17 1.83042 -0.00019 0.00005 -0.00029 -0.00024 1.83018 R18 2.70328 0.00012 -0.00009 0.00058 0.00049 2.70378 R19 1.82304 0.00000 0.00004 0.00006 0.00010 1.82313 A1 1.89423 0.00001 -0.00003 0.00011 0.00009 1.89431 A2 1.89768 -0.00002 0.00000 -0.00012 -0.00012 1.89756 A3 1.92934 0.00005 0.00007 0.00021 0.00028 1.92962 A4 1.89412 0.00003 -0.00001 0.00007 0.00006 1.89418 A5 1.93297 -0.00007 0.00000 -0.00027 -0.00027 1.93270 A6 1.91473 0.00000 -0.00002 0.00000 -0.00002 1.91470 A7 1.92778 -0.00002 -0.00014 0.00021 0.00006 1.92784 A8 1.96325 0.00014 0.00003 0.00057 0.00060 1.96385 A9 1.95441 -0.00005 0.00026 -0.00066 -0.00040 1.95401 A10 1.88390 -0.00004 -0.00029 0.00015 -0.00014 1.88376 A11 1.76779 0.00004 0.00009 -0.00010 -0.00002 1.76777 A12 1.95574 -0.00008 0.00004 -0.00020 -0.00017 1.95557 A13 1.92095 -0.00002 -0.00014 0.00028 0.00014 1.92109 A14 1.95865 0.00018 0.00010 0.00043 0.00053 1.95918 A15 1.95433 -0.00017 -0.00038 -0.00014 -0.00052 1.95381 A16 1.91806 -0.00004 0.00005 0.00003 0.00008 1.91814 A17 1.87242 0.00008 0.00001 0.00032 0.00032 1.87274 A18 1.83594 -0.00004 0.00038 -0.00097 -0.00059 1.83535 A19 2.06496 -0.00002 -0.00006 0.00042 0.00035 2.06531 A20 2.11412 0.00000 0.00009 -0.00030 -0.00022 2.11390 A21 2.08363 0.00003 -0.00009 0.00059 0.00050 2.08412 A22 1.93732 0.00001 0.00002 0.00011 0.00013 1.93745 A23 1.94421 -0.00001 0.00003 -0.00021 -0.00018 1.94403 A24 1.94838 -0.00003 0.00004 -0.00015 -0.00011 1.94827 A25 1.85993 0.00000 0.00002 -0.00022 -0.00019 1.85974 A26 1.87145 0.00002 -0.00009 0.00047 0.00038 1.87183 A27 1.89884 0.00001 -0.00003 0.00002 -0.00001 1.89884 A28 1.90915 -0.00011 0.00050 -0.00043 0.00006 1.90922 A29 1.76526 -0.00015 0.00034 -0.00057 -0.00023 1.76502 A30 1.91739 -0.00015 0.00002 0.00019 0.00021 1.91760 A31 1.76151 -0.00026 0.00055 -0.00162 -0.00107 1.76044 D1 -1.01748 -0.00002 0.00022 -0.00174 -0.00152 -1.01900 D2 1.08869 0.00001 -0.00023 -0.00101 -0.00125 1.08744 D3 -2.97353 -0.00003 0.00006 -0.00136 -0.00131 -2.97484 D4 -3.11758 -0.00003 0.00022 -0.00185 -0.00163 -3.11922 D5 -1.01141 0.00001 -0.00024 -0.00112 -0.00135 -1.01277 D6 1.20955 -0.00003 0.00005 -0.00147 -0.00142 1.20813 D7 1.07512 -0.00002 0.00024 -0.00176 -0.00152 1.07361 D8 -3.10189 0.00002 -0.00021 -0.00103 -0.00124 -3.10313 D9 -0.88093 -0.00002 0.00008 -0.00138 -0.00130 -0.88223 D10 1.02761 0.00000 0.00091 -0.00128 -0.00037 1.02723 D11 -1.11432 -0.00006 0.00088 -0.00182 -0.00095 -1.11527 D12 3.10866 -0.00001 0.00058 -0.00079 -0.00021 3.10845 D13 -3.12437 0.00004 0.00054 -0.00054 0.00000 -3.12437 D14 1.01688 -0.00002 0.00051 -0.00109 -0.00058 1.01631 D15 -1.04332 0.00003 0.00021 -0.00005 0.00016 -1.04316 D16 -1.19265 0.00003 0.00050 -0.00069 -0.00018 -1.19283 D17 2.94860 -0.00004 0.00047 -0.00123 -0.00076 2.94785 D18 0.88840 0.00001 0.00017 -0.00019 -0.00002 0.88838 D19 -1.07412 -0.00002 0.00128 0.00012 0.00140 -1.07272 D20 -3.12834 0.00000 0.00129 0.00022 0.00151 -3.12683 D21 1.15087 0.00006 0.00156 0.00019 0.00175 1.15262 D22 -0.45272 0.00008 -0.00107 0.00704 0.00597 -0.44675 D23 2.90629 0.00005 -0.00073 0.00331 0.00259 2.90887 D24 -2.59629 0.00000 -0.00099 0.00635 0.00536 -2.59092 D25 0.76273 -0.00003 -0.00065 0.00263 0.00198 0.76470 D26 1.67643 -0.00005 -0.00122 0.00648 0.00526 1.68169 D27 -1.24774 -0.00009 -0.00088 0.00276 0.00187 -1.24587 D28 -1.34872 0.00009 0.00185 0.00058 0.00242 -1.34630 D29 0.76069 0.00002 0.00145 0.00105 0.00250 0.76318 D30 2.80251 0.00000 0.00169 0.00076 0.00245 2.80496 D31 1.41429 -0.00001 0.00066 -0.00421 -0.00355 1.41074 D32 -0.65534 -0.00001 0.00060 -0.00388 -0.00328 -0.65862 D33 -2.78198 0.00000 0.00059 -0.00364 -0.00306 -2.78504 D34 -1.50760 -0.00004 0.00100 -0.00795 -0.00696 -1.51455 D35 2.70595 -0.00004 0.00094 -0.00762 -0.00668 2.69927 D36 0.57931 -0.00002 0.00093 -0.00739 -0.00646 0.57285 D37 -1.55311 0.00007 0.00137 -0.00001 0.00136 -1.55176 D38 1.75325 -0.00020 -0.00915 -0.00307 -0.01222 1.74103 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.019369 0.001800 NO RMS Displacement 0.003217 0.001200 NO Predicted change in Energy=-2.727819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.175903 2.753011 -0.144688 2 6 0 -0.724686 2.174480 0.057176 3 1 0 -0.861938 2.112736 1.135347 4 1 0 -1.578585 2.696515 -0.370895 5 6 0 -0.615056 0.788084 -0.550867 6 1 0 -0.454630 0.855824 -1.630519 7 6 0 0.536966 -0.025294 0.046961 8 1 0 0.401357 -0.130034 1.129196 9 6 0 1.861037 0.580724 -0.239982 10 1 0 1.960001 1.207767 -1.117267 11 6 0 3.078072 0.135247 0.476558 12 1 0 3.476740 -0.787812 0.038227 13 1 0 2.864982 -0.084742 1.524398 14 1 0 3.868819 0.883438 0.428680 15 8 0 -1.852081 0.083148 -0.496457 16 8 0 -2.240550 -0.085755 0.863017 17 1 0 -1.805422 -0.923589 1.079052 18 8 0 0.602512 -1.352649 -0.506756 19 8 0 -0.410521 -2.175029 0.080250 20 1 0 -1.085493 -2.151748 -0.608687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089269 0.000000 3 H 1.767924 1.088625 0.000000 4 H 1.769912 1.088534 1.767242 0.000000 5 C 2.156742 1.517837 2.158465 2.145434 0.000000 6 H 2.490901 2.158726 3.065248 2.497613 1.093606 7 C 2.808216 2.535917 2.777173 3.472521 1.531710 8 H 3.159994 2.779926 2.574096 3.762954 2.167637 9 C 2.750926 3.051938 3.413676 4.040384 2.504133 10 H 2.552782 3.085676 3.722443 3.910886 2.669805 11 C 3.957426 4.335357 4.457370 5.381702 3.888572 12 H 4.844214 5.140770 5.333008 6.153391 4.424169 13 H 4.250863 4.488045 4.343985 5.574299 4.144782 14 H 4.178718 4.785927 4.938686 5.796617 4.590614 15 O 3.371146 2.439508 2.786107 2.630637 1.424825 16 O 3.861775 2.838289 2.609233 3.114765 2.324842 17 H 4.352077 3.436605 3.180031 3.906271 2.646400 18 O 4.143613 3.810526 4.104876 4.601235 2.463159 19 O 4.967904 4.360901 4.438686 5.029895 3.036475 20 H 5.085576 4.392016 4.612750 4.879072 2.977796 6 7 8 9 10 6 H 0.000000 7 C 2.138591 0.000000 8 H 3.052975 1.095716 0.000000 9 C 2.715066 1.484169 2.123792 0.000000 10 H 2.493538 2.213796 3.043958 1.082869 0.000000 11 C 4.176001 2.582159 2.767872 1.480896 2.222759 12 H 4.576234 3.037068 3.328793 2.135600 2.760072 13 H 4.675253 2.757900 2.495533 2.136302 3.077006 14 H 4.788870 3.474586 3.679829 2.137740 2.477645 15 O 1.958569 2.452470 2.786786 3.755077 4.022703 16 O 3.208396 2.895548 2.655651 4.299281 4.820721 17 H 3.511798 2.712734 2.345659 4.176809 4.852309 18 O 2.694020 1.439711 2.052215 2.322279 2.961626 19 O 3.480624 2.349510 2.437506 3.585624 4.300783 20 H 3.238459 2.753917 3.052587 4.035392 4.562897 11 12 13 14 15 11 C 0.000000 12 H 1.096863 0.000000 13 H 1.091683 1.754211 0.000000 14 H 1.089662 1.760470 1.773601 0.000000 15 O 5.025523 5.425937 5.134464 5.850217 0.000000 16 O 5.337221 5.818983 5.148192 6.200998 1.423940 17 H 5.033155 5.385442 4.765991 5.990438 1.870274 18 O 3.051087 2.979468 3.294228 4.067417 2.843703 19 O 4.202941 4.127582 4.145332 5.271468 2.740447 20 H 4.872718 4.805496 4.942552 5.902008 2.365378 16 17 18 19 20 16 O 0.000000 17 H 0.968490 0.000000 18 O 3.400632 2.914966 0.000000 19 O 2.885618 2.123548 1.430777 0.000000 20 H 2.787184 2.207971 1.870378 0.964761 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 0.112635 2.755054 -0.126340 2 6 0 -0.775449 2.157590 0.075775 3 1 0 -0.907196 2.087256 1.154107 4 1 0 -1.641256 2.664816 -0.346134 5 6 0 -0.640622 0.776985 -0.540325 6 1 0 -0.485831 0.853783 -1.620193 7 6 0 0.529719 -0.016501 0.048589 8 1 0 0.400487 -0.129812 1.130741 9 6 0 1.840316 0.617350 -0.240075 10 1 0 1.923314 1.251006 -1.114258 11 6 0 3.068795 0.192337 0.469330 12 1 0 3.484041 -0.720190 0.024388 13 1 0 2.864259 -0.037556 1.516748 14 1 0 3.844288 0.956396 0.422553 15 8 0 -1.863136 0.047237 -0.485069 16 8 0 -2.242805 -0.136773 0.874931 17 1 0 -1.790228 -0.966927 1.084671 18 8 0 0.619509 -1.339252 -0.512691 19 8 0 -0.374622 -2.184851 0.073643 20 1 0 -1.052633 -2.171285 -0.612565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078848 1.2679821 0.8984171 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 510.3634406883 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 = 510.3514655319 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000055 -0.000289 Ang= -0.03 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) = -497.838733698 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000003652 0.000001553 0.000008849 2 6 -0.000012616 0.000038945 -0.000022933 3 1 -0.000011334 -0.000016252 -0.000010464 4 1 0.000021994 -0.000001093 -0.000020377 5 6 -0.000012372 -0.000096446 0.000050365 6 1 -0.000009563 -0.000009171 -0.000019051 7 6 -0.000044482 0.000183464 0.000023844 8 1 0.000001063 -0.000027362 0.000003939 9 6 0.000015132 -0.000084677 -0.000034766 10 1 -0.000018452 0.000013642 0.000028305 11 6 0.000023018 0.000019015 -0.000008963 12 1 -0.000020192 -0.000008690 0.000030477 13 1 0.000000328 0.000017217 0.000016204 14 1 -0.000006399 -0.000013523 -0.000007626 15 8 0.000007429 0.000059261 0.000049168 16 8 0.000039338 -0.000030586 -0.000028140 17 1 -0.000012115 0.000056077 -0.000019123 18 8 0.000021402 -0.000061781 -0.000052707 19 8 -0.000015874 0.000004627 0.000008136 20 1 0.000030044 -0.000044219 0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183464 RMS 0.000038633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115150 RMS 0.000030723 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= -2.16D-06 DEPred=-2.73D-06 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5348D-02 Trust test= 7.91D-01 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00103 0.00395 0.00465 0.00858 0.00939 Eigenvalues --- 0.01500 0.02137 0.02591 0.03908 0.04582 Eigenvalues --- 0.04762 0.05374 0.05628 0.05724 0.07141 Eigenvalues --- 0.07167 0.07288 0.07677 0.09034 0.15653 Eigenvalues --- 0.15794 0.15986 0.16000 0.16002 0.16017 Eigenvalues --- 0.16130 0.16844 0.17034 0.18505 0.19266 Eigenvalues --- 0.20454 0.21681 0.24214 0.28398 0.30104 Eigenvalues --- 0.31247 0.33324 0.33454 0.33784 0.33962 Eigenvalues --- 0.33980 0.34129 0.34230 0.34308 0.34470 Eigenvalues --- 0.34847 0.35464 0.35822 0.37967 0.38437 Eigenvalues --- 0.45386 0.51544 0.52955 0.54237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.10350394D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14428 0.00082 -0.44025 0.26494 0.03020 Iteration 1 RMS(Cart)= 0.00200448 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 0.00000 -0.00008 0.00007 0.00000 2.05842 R2 2.05720 0.00000 -0.00004 0.00003 -0.00001 2.05719 R3 2.05703 -0.00001 -0.00003 -0.00001 -0.00005 2.05699 R4 2.86830 0.00001 0.00002 0.00003 0.00005 2.86834 R5 2.06662 0.00001 -0.00001 0.00006 0.00005 2.06667 R6 2.89451 -0.00002 -0.00005 -0.00023 -0.00027 2.89424 R7 2.69253 -0.00007 -0.00018 0.00000 -0.00019 2.69234 R8 2.07060 0.00001 0.00001 0.00003 0.00004 2.07064 R9 2.80467 -0.00003 -0.00006 -0.00003 -0.00009 2.80458 R10 2.72066 0.00012 0.00008 0.00018 0.00025 2.72091 R11 2.04633 -0.00002 -0.00008 -0.00002 -0.00010 2.04623 R12 2.79849 0.00000 -0.00002 0.00003 0.00001 2.79850 R13 2.07277 -0.00001 -0.00007 0.00000 -0.00007 2.07270 R14 2.06298 0.00001 0.00000 0.00008 0.00008 2.06306 R15 2.05916 -0.00001 -0.00008 -0.00001 -0.00009 2.05908 R16 2.69086 -0.00006 0.00010 -0.00014 -0.00004 2.69082 R17 1.83018 -0.00005 -0.00008 -0.00004 -0.00012 1.83006 R18 2.70378 0.00001 0.00019 0.00003 0.00022 2.70400 R19 1.82313 -0.00002 -0.00005 -0.00001 -0.00006 1.82308 A1 1.89431 0.00001 0.00001 0.00003 0.00004 1.89436 A2 1.89756 -0.00001 -0.00006 0.00002 -0.00003 1.89753 A3 1.92962 0.00002 0.00003 0.00027 0.00030 1.92992 A4 1.89418 0.00001 -0.00002 0.00009 0.00008 1.89426 A5 1.93270 -0.00003 -0.00002 -0.00025 -0.00027 1.93243 A6 1.91470 0.00000 0.00005 -0.00017 -0.00012 1.91459 A7 1.92784 0.00001 0.00010 -0.00015 -0.00005 1.92779 A8 1.96385 0.00000 0.00010 -0.00007 0.00003 1.96388 A9 1.95401 -0.00004 -0.00022 0.00010 -0.00011 1.95390 A10 1.88376 -0.00001 0.00016 -0.00022 -0.00006 1.88370 A11 1.76777 0.00001 -0.00010 0.00017 0.00007 1.76784 A12 1.95557 0.00004 -0.00005 0.00017 0.00012 1.95569 A13 1.92109 -0.00001 0.00007 0.00007 0.00014 1.92123 A14 1.95918 0.00001 0.00011 0.00020 0.00031 1.95950 A15 1.95381 0.00008 0.00020 -0.00026 -0.00005 1.95376 A16 1.91814 0.00001 -0.00005 0.00019 0.00013 1.91828 A17 1.87274 -0.00001 -0.00008 0.00000 -0.00009 1.87265 A18 1.83535 -0.00008 -0.00026 -0.00022 -0.00048 1.83487 A19 2.06531 -0.00002 0.00017 0.00002 0.00018 2.06549 A20 2.11390 0.00001 -0.00015 0.00003 -0.00012 2.11378 A21 2.08412 0.00002 0.00018 0.00022 0.00039 2.08452 A22 1.93745 0.00000 0.00002 0.00007 0.00009 1.93754 A23 1.94403 0.00000 -0.00007 -0.00006 -0.00014 1.94389 A24 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A25 1.85974 -0.00001 -0.00011 -0.00009 -0.00020 1.85953 A26 1.87183 0.00001 0.00015 0.00013 0.00029 1.87212 A27 1.89884 0.00000 0.00001 -0.00004 -0.00003 1.89880 A28 1.90922 -0.00006 -0.00027 0.00018 -0.00009 1.90913 A29 1.76502 -0.00002 -0.00013 -0.00036 -0.00049 1.76453 A30 1.91760 0.00011 0.00004 -0.00014 -0.00010 1.91750 A31 1.76044 0.00001 -0.00039 0.00021 -0.00018 1.76026 D1 -1.01900 -0.00001 -0.00023 -0.00220 -0.00243 -1.02143 D2 1.08744 -0.00002 0.00011 -0.00263 -0.00252 1.08492 D3 -2.97484 0.00000 -0.00004 -0.00237 -0.00242 -2.97726 D4 -3.11922 -0.00001 -0.00025 -0.00225 -0.00250 -3.12172 D5 -1.01277 -0.00002 0.00009 -0.00269 -0.00259 -1.01536 D6 1.20813 0.00000 -0.00007 -0.00243 -0.00249 1.20564 D7 1.07361 -0.00001 -0.00025 -0.00210 -0.00236 1.07125 D8 -3.10313 -0.00002 0.00009 -0.00254 -0.00245 -3.10558 D9 -0.88223 0.00000 -0.00007 -0.00228 -0.00235 -0.88458 D10 1.02723 0.00000 -0.00014 0.00057 0.00043 1.02766 D11 -1.11527 -0.00002 -0.00020 0.00013 -0.00007 -1.11534 D12 3.10845 0.00003 -0.00007 0.00045 0.00037 3.10882 D13 -3.12437 0.00000 0.00016 0.00018 0.00034 -3.12403 D14 1.01631 -0.00002 0.00011 -0.00026 -0.00015 1.01615 D15 -1.04316 0.00003 0.00023 0.00006 0.00029 -1.04287 D16 -1.19283 0.00002 0.00011 0.00034 0.00045 -1.19238 D17 2.94785 0.00000 0.00005 -0.00009 -0.00004 2.94780 D18 0.88838 0.00005 0.00018 0.00022 0.00040 0.88878 D19 -1.07272 0.00000 -0.00055 -0.00032 -0.00087 -1.07359 D20 -3.12683 0.00000 -0.00051 -0.00029 -0.00080 -3.12763 D21 1.15262 -0.00001 -0.00062 -0.00020 -0.00082 1.15180 D22 -0.44675 -0.00001 0.00302 0.00076 0.00378 -0.44297 D23 2.90887 -0.00003 0.00196 -0.00068 0.00128 2.91016 D24 -2.59092 -0.00002 0.00290 0.00039 0.00329 -2.58763 D25 0.76470 -0.00003 0.00184 -0.00105 0.00079 0.76549 D26 1.68169 0.00003 0.00316 0.00042 0.00358 1.68528 D27 -1.24587 0.00002 0.00210 -0.00102 0.00108 -1.24479 D28 -1.34630 -0.00002 -0.00080 -0.00016 -0.00096 -1.34726 D29 0.76318 0.00001 -0.00065 -0.00023 -0.00088 0.76230 D30 2.80496 -0.00002 -0.00088 -0.00012 -0.00100 2.80396 D31 1.41074 -0.00002 -0.00175 -0.00229 -0.00404 1.40670 D32 -0.65862 -0.00001 -0.00158 -0.00218 -0.00376 -0.66238 D33 -2.78504 -0.00001 -0.00154 -0.00208 -0.00362 -2.78866 D34 -1.51455 -0.00003 -0.00283 -0.00372 -0.00655 -1.52110 D35 2.69927 -0.00002 -0.00266 -0.00360 -0.00626 2.69301 D36 0.57285 -0.00002 -0.00262 -0.00350 -0.00613 0.56673 D37 -1.55176 0.00002 -0.00044 0.00057 0.00013 -1.55162 D38 1.74103 0.00009 0.00270 0.00113 0.00383 1.74486 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006120 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-5.984726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.176298 2.752983 -0.142565 2 6 0 -0.725117 2.174970 0.057074 3 1 0 -0.864955 2.113055 1.134899 4 1 0 -1.577637 2.697593 -0.372958 5 6 0 -0.615278 0.788458 -0.550726 6 1 0 -0.454780 0.856083 -1.630401 7 6 0 0.536758 -0.024592 0.047151 8 1 0 0.401087 -0.129624 1.129371 9 6 0 1.860911 0.581143 -0.239758 10 1 0 1.959359 1.210886 -1.115102 11 6 0 3.077971 0.134378 0.475946 12 1 0 3.473760 -0.790651 0.039256 13 1 0 2.865763 -0.082867 1.524580 14 1 0 3.870290 0.880665 0.425441 15 8 0 -1.852209 0.083564 -0.496221 16 8 0 -2.240031 -0.086018 0.863331 17 1 0 -1.804570 -0.923876 1.078318 18 8 0 0.602719 -1.351971 -0.506806 19 8 0 -0.409509 -2.174988 0.080980 20 1 0 -1.083405 -2.154871 -0.609068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089267 0.000000 3 H 1.767945 1.088620 0.000000 4 H 1.769869 1.088510 1.767268 0.000000 5 C 2.156977 1.517861 2.158292 2.145352 0.000000 6 H 2.492017 2.158731 3.065144 2.496624 1.093632 7 C 2.807285 2.535843 2.778044 3.472384 1.531566 8 H 3.158762 2.780163 2.575364 3.763708 2.167625 9 C 2.750320 3.052202 3.415667 4.039891 2.504235 10 H 2.550137 3.083807 3.721983 3.907866 2.669405 11 C 3.957191 4.336237 4.460498 5.381952 3.888698 12 H 4.843930 5.140602 5.334453 6.152591 4.422883 13 H 4.249076 4.488409 4.346513 5.574533 4.145329 14 H 4.180166 4.788390 4.944154 5.798153 4.591484 15 O 3.371307 2.439355 2.784610 2.631298 1.424725 16 O 3.861399 2.838500 2.607777 3.116997 2.324669 17 H 4.351286 3.436715 3.179470 3.908036 2.645806 18 O 4.143085 3.810567 4.105564 4.601177 2.463104 19 O 4.967700 4.361458 4.439086 5.031166 3.037006 20 H 5.088370 4.395411 4.615661 4.883280 2.980894 6 7 8 9 10 6 H 0.000000 7 C 2.138438 0.000000 8 H 3.052945 1.095737 0.000000 9 C 2.715126 1.484120 2.123862 0.000000 10 H 2.493890 2.213827 3.043491 1.082818 0.000000 11 C 4.175870 2.582034 2.768099 1.480901 2.222970 12 H 4.575250 3.035274 3.326654 2.135638 2.762626 13 H 4.675633 2.758706 2.496599 2.136241 3.076245 14 H 4.788875 3.474914 3.681246 2.137711 2.476686 15 O 1.958559 2.452369 2.786636 3.755079 4.022675 16 O 3.208329 2.894906 2.654841 4.298795 4.819858 17 H 3.511032 2.711795 2.344859 4.175902 4.851336 18 O 2.693747 1.439845 2.052282 2.321915 2.962892 19 O 3.481130 2.349632 2.437151 3.585239 4.301894 20 H 3.241008 2.755656 3.054097 4.036230 4.565392 11 12 13 14 15 11 C 0.000000 12 H 1.096825 0.000000 13 H 1.091724 1.754083 0.000000 14 H 1.089616 1.760588 1.773577 0.000000 15 O 5.025372 5.423738 5.135231 5.850797 0.000000 16 O 5.336646 5.815756 5.148436 6.201794 1.423920 17 H 5.032093 5.381279 4.766388 5.990547 1.869861 18 O 3.049903 2.975927 3.295227 4.065805 2.843860 19 O 4.201391 4.122852 4.145885 5.269947 2.741460 20 H 4.871854 4.800955 4.943843 5.901167 2.369469 16 17 18 19 20 16 O 0.000000 17 H 0.968428 0.000000 18 O 3.400167 2.913918 0.000000 19 O 2.885599 2.122771 1.430893 0.000000 20 H 2.790322 2.209683 1.870326 0.964732 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 0.111349 2.754959 -0.123618 2 6 0 -0.777245 2.157434 0.076051 3 1 0 -0.911628 2.086526 1.154015 4 1 0 -1.641956 2.664884 -0.347770 5 6 0 -0.641339 0.776952 -0.540147 6 1 0 -0.486425 0.854003 -1.620006 7 6 0 0.529426 -0.015666 0.048718 8 1 0 0.400110 -0.129620 1.130814 9 6 0 1.839762 0.618750 -0.239637 10 1 0 1.921899 1.255354 -1.111694 11 6 0 3.068478 0.192998 0.468923 12 1 0 3.481468 -0.721209 0.025426 13 1 0 2.864814 -0.034524 1.517072 14 1 0 3.845125 0.955669 0.419765 15 8 0 -1.863333 0.046513 -0.485089 16 8 0 -2.242353 -0.138732 0.874903 17 1 0 -1.788974 -0.968684 1.083422 18 8 0 0.620459 -1.338236 -0.513132 19 8 0 -0.372404 -2.185193 0.073674 20 1 0 -1.049226 -2.174987 -0.613723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1077101 1.2681748 0.8984486 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 510.3665580006 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 = 510.3545827501 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-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000002 -0.000318 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) = -497.838734492 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000005943 -0.000007780 0.000001260 2 6 -0.000019465 0.000022772 -0.000014388 3 1 -0.000007389 -0.000003822 -0.000006154 4 1 0.000005656 0.000011161 -0.000012392 5 6 -0.000001292 -0.000019644 -0.000007361 6 1 -0.000008473 -0.000010409 -0.000004831 7 6 0.000016605 0.000052470 -0.000004313 8 1 0.000008787 -0.000022411 -0.000007127 9 6 0.000008839 -0.000008970 0.000012488 10 1 -0.000004074 0.000001544 0.000001857 11 6 0.000007093 0.000027210 -0.000007957 12 1 -0.000011951 -0.000018041 0.000019833 13 1 0.000001382 0.000015848 0.000016893 14 1 0.000001755 -0.000012727 -0.000006465 15 8 0.000004432 0.000049656 0.000025585 16 8 0.000025698 -0.000019420 -0.000050762 17 1 -0.000012701 -0.000002507 0.000035332 18 8 -0.000031402 -0.000060800 0.000018797 19 8 0.000016481 0.000020332 -0.000027984 20 1 -0.000005924 -0.000014461 0.000017687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060800 RMS 0.000019988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064008 RMS 0.000013602 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= -7.93D-07 DEPred=-5.98D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00101 0.00251 0.00462 0.00677 0.00989 Eigenvalues --- 0.01477 0.02093 0.02602 0.03928 0.04611 Eigenvalues --- 0.04788 0.05376 0.05633 0.05723 0.07138 Eigenvalues --- 0.07277 0.07312 0.07682 0.09038 0.15616 Eigenvalues --- 0.15928 0.15998 0.15999 0.16008 0.16028 Eigenvalues --- 0.16141 0.16952 0.18003 0.18499 0.20115 Eigenvalues --- 0.20537 0.21696 0.24248 0.28306 0.30352 Eigenvalues --- 0.31138 0.33357 0.33463 0.33770 0.33958 Eigenvalues --- 0.34009 0.34160 0.34241 0.34309 0.34496 Eigenvalues --- 0.34870 0.35365 0.36083 0.38046 0.38187 Eigenvalues --- 0.46431 0.52205 0.53276 0.54190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.72611734D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73396 -0.64956 -0.11183 0.04477 -0.01734 Iteration 1 RMS(Cart)= 0.00283770 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 0.00000 -0.00001 -0.00001 -0.00002 2.05840 R2 2.05719 0.00000 -0.00001 0.00001 0.00000 2.05719 R3 2.05699 0.00000 -0.00004 0.00002 -0.00002 2.05697 R4 2.86834 0.00002 0.00003 0.00006 0.00009 2.86843 R5 2.06667 0.00000 0.00004 -0.00001 0.00004 2.06670 R6 2.89424 0.00002 -0.00024 0.00007 -0.00016 2.89408 R7 2.69234 -0.00003 -0.00015 -0.00010 -0.00025 2.69209 R8 2.07064 -0.00001 0.00002 -0.00002 0.00000 2.07065 R9 2.80458 0.00000 -0.00009 0.00001 -0.00009 2.80450 R10 2.72091 0.00005 0.00024 0.00017 0.00041 2.72132 R11 2.04623 0.00000 -0.00008 0.00000 -0.00008 2.04615 R12 2.79850 0.00000 0.00000 -0.00001 -0.00002 2.79848 R13 2.07270 0.00000 -0.00006 0.00001 -0.00004 2.07265 R14 2.06306 0.00001 0.00005 0.00006 0.00011 2.06317 R15 2.05908 -0.00001 -0.00007 -0.00004 -0.00011 2.05897 R16 2.69082 -0.00002 -0.00001 -0.00006 -0.00007 2.69075 R17 1.83006 0.00001 -0.00010 0.00003 -0.00007 1.83000 R18 2.70400 -0.00002 0.00020 -0.00016 0.00004 2.70404 R19 1.82308 -0.00001 -0.00002 -0.00001 -0.00003 1.82305 A1 1.89436 0.00000 0.00004 -0.00001 0.00003 1.89439 A2 1.89753 0.00000 -0.00002 0.00004 0.00001 1.89754 A3 1.92992 0.00000 0.00024 -0.00005 0.00019 1.93010 A4 1.89426 0.00000 0.00007 0.00001 0.00008 1.89434 A5 1.93243 -0.00001 -0.00023 -0.00013 -0.00037 1.93206 A6 1.91459 0.00001 -0.00009 0.00015 0.00006 1.91465 A7 1.92779 0.00000 -0.00004 0.00009 0.00005 1.92784 A8 1.96388 0.00001 0.00007 0.00007 0.00015 1.96403 A9 1.95390 -0.00001 -0.00011 -0.00017 -0.00028 1.95362 A10 1.88370 0.00000 -0.00007 0.00004 -0.00003 1.88367 A11 1.76784 0.00000 0.00006 -0.00001 0.00005 1.76789 A12 1.95569 0.00000 0.00008 -0.00002 0.00006 1.95576 A13 1.92123 0.00001 0.00013 0.00007 0.00020 1.92143 A14 1.95950 0.00000 0.00026 0.00001 0.00027 1.95977 A15 1.95376 0.00000 -0.00012 0.00000 -0.00012 1.95363 A16 1.91828 0.00000 0.00012 0.00000 0.00012 1.91840 A17 1.87265 -0.00001 0.00000 -0.00020 -0.00020 1.87245 A18 1.83487 0.00001 -0.00042 0.00012 -0.00030 1.83457 A19 2.06549 -0.00001 0.00010 -0.00005 0.00006 2.06555 A20 2.11378 0.00001 -0.00005 -0.00003 -0.00008 2.11371 A21 2.08452 0.00001 0.00030 0.00011 0.00041 2.08492 A22 1.93754 0.00000 0.00007 0.00002 0.00009 1.93762 A23 1.94389 0.00000 -0.00010 -0.00005 -0.00015 1.94374 A24 1.94827 0.00001 -0.00002 0.00007 0.00005 1.94832 A25 1.85953 0.00000 -0.00013 -0.00011 -0.00024 1.85930 A26 1.87212 0.00000 0.00020 0.00012 0.00032 1.87244 A27 1.89880 0.00000 -0.00003 -0.00004 -0.00007 1.89873 A28 1.90913 0.00002 -0.00004 0.00006 0.00002 1.90914 A29 1.76453 0.00006 -0.00039 0.00060 0.00022 1.76475 A30 1.91750 0.00003 -0.00006 0.00017 0.00011 1.91762 A31 1.76026 0.00003 -0.00023 0.00020 -0.00003 1.76023 D1 -1.02143 -0.00001 -0.00208 -0.00215 -0.00423 -1.02566 D2 1.08492 -0.00001 -0.00215 -0.00199 -0.00414 1.08079 D3 -2.97726 -0.00001 -0.00207 -0.00209 -0.00416 -2.98142 D4 -3.12172 -0.00001 -0.00213 -0.00201 -0.00415 -3.12587 D5 -1.01536 0.00000 -0.00220 -0.00185 -0.00405 -1.01942 D6 1.20564 0.00000 -0.00212 -0.00196 -0.00408 1.20155 D7 1.07125 -0.00001 -0.00202 -0.00204 -0.00406 1.06719 D8 -3.10558 0.00000 -0.00209 -0.00188 -0.00396 -3.10954 D9 -0.88458 0.00000 -0.00201 -0.00199 -0.00399 -0.88857 D10 1.02766 0.00000 0.00028 -0.00003 0.00025 1.02791 D11 -1.11534 0.00000 -0.00015 -0.00009 -0.00024 -1.11558 D12 3.10882 -0.00001 0.00029 -0.00024 0.00004 3.10887 D13 -3.12403 0.00000 0.00023 0.00015 0.00039 -3.12365 D14 1.01615 0.00000 -0.00020 0.00010 -0.00010 1.01605 D15 -1.04287 -0.00001 0.00024 -0.00006 0.00018 -1.04269 D16 -1.19238 0.00000 0.00031 0.00015 0.00046 -1.19193 D17 2.94780 0.00000 -0.00013 0.00010 -0.00003 2.94777 D18 0.88878 0.00000 0.00031 -0.00006 0.00025 0.88903 D19 -1.07359 -0.00001 -0.00050 -0.00033 -0.00083 -1.07442 D20 -3.12763 -0.00001 -0.00044 -0.00035 -0.00080 -3.12843 D21 1.15180 -0.00001 -0.00042 -0.00039 -0.00081 1.15099 D22 -0.44297 -0.00001 0.00233 -0.00093 0.00140 -0.44157 D23 2.91016 -0.00001 0.00040 -0.00113 -0.00074 2.90942 D24 -2.58763 -0.00002 0.00189 -0.00102 0.00087 -2.58676 D25 0.76549 -0.00002 -0.00004 -0.00122 -0.00126 0.76423 D26 1.68528 -0.00001 0.00206 -0.00085 0.00121 1.68648 D27 -1.24479 -0.00001 0.00013 -0.00105 -0.00093 -1.24571 D28 -1.34726 0.00000 -0.00032 0.00004 -0.00028 -1.34754 D29 0.76230 0.00000 -0.00024 -0.00001 -0.00025 0.76205 D30 2.80396 0.00000 -0.00030 -0.00005 -0.00035 2.80361 D31 1.40670 -0.00002 -0.00273 -0.00379 -0.00651 1.40018 D32 -0.66238 -0.00002 -0.00255 -0.00363 -0.00618 -0.66856 D33 -2.78866 -0.00001 -0.00243 -0.00358 -0.00601 -2.79467 D34 -1.52110 -0.00002 -0.00466 -0.00397 -0.00863 -1.52973 D35 2.69301 -0.00002 -0.00448 -0.00381 -0.00829 2.68471 D36 0.56673 -0.00001 -0.00436 -0.00377 -0.00813 0.55860 D37 -1.55162 0.00000 0.00023 0.00006 0.00029 -1.55133 D38 1.74486 0.00001 0.00127 -0.00030 0.00097 1.74583 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012657 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-5.018446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.177456 2.752051 -0.138419 2 6 0 -0.725420 2.175096 0.057583 3 1 0 -0.869126 2.112442 1.134857 4 1 0 -1.575714 2.699160 -0.375075 5 6 0 -0.615409 0.788691 -0.550545 6 1 0 -0.455216 0.856517 -1.630272 7 6 0 0.536786 -0.024377 0.046782 8 1 0 0.401431 -0.130076 1.128979 9 6 0 1.860970 0.581085 -0.240328 10 1 0 1.959090 1.211976 -1.114830 11 6 0 3.077868 0.134525 0.475761 12 1 0 3.469882 -0.794322 0.043857 13 1 0 2.866637 -0.076169 1.525990 14 1 0 3.872353 0.878040 0.419896 15 8 0 -1.852235 0.083900 -0.495752 16 8 0 -2.239091 -0.086830 0.863893 17 1 0 -1.803402 -0.924725 1.078111 18 8 0 0.602651 -1.351728 -0.507815 19 8 0 -0.409127 -2.175252 0.080087 20 1 0 -1.082957 -2.155682 -0.610018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089257 0.000000 3 H 1.767956 1.088620 0.000000 4 H 1.769861 1.088501 1.767313 0.000000 5 C 2.157143 1.517907 2.158070 2.145429 0.000000 6 H 2.493782 2.158823 3.065062 2.495269 1.093651 7 C 2.805704 2.535934 2.779657 3.472502 1.531480 8 H 3.156441 2.780557 2.577447 3.765083 2.167694 9 C 2.749127 3.052710 3.419007 4.039207 2.504354 10 H 2.549397 3.083626 3.724343 3.905609 2.669388 11 C 3.954877 4.336335 4.463779 5.381180 3.888641 12 H 4.842526 5.139864 5.335406 6.151257 4.421408 13 H 4.242733 4.486345 4.347290 5.572341 4.145434 14 H 4.180418 4.790944 4.951418 5.799128 4.592357 15 O 3.371404 2.439056 2.782152 2.632605 1.424595 16 O 3.860515 2.838599 2.605191 3.120392 2.324546 17 H 4.349992 3.436919 3.178124 3.911027 2.645683 18 O 4.142252 3.810766 4.106699 4.601368 2.463106 19 O 4.966905 4.361889 4.439420 5.032691 3.037302 20 H 5.088900 4.396495 4.615972 4.885437 2.981857 6 7 8 9 10 6 H 0.000000 7 C 2.138352 0.000000 8 H 3.052978 1.095739 0.000000 9 C 2.715239 1.484075 2.123913 0.000000 10 H 2.494174 2.213788 3.043367 1.082776 0.000000 11 C 4.176042 2.581931 2.767674 1.480892 2.223184 12 H 4.575410 3.032471 3.321763 2.135675 2.765915 13 H 4.676174 2.760244 2.497552 2.136172 3.075206 14 H 4.788685 3.475568 3.683259 2.137695 2.475373 15 O 1.958503 2.452242 2.786494 3.755040 4.022687 16 O 3.208266 2.894316 2.654148 4.298362 4.819436 17 H 3.510807 2.711226 2.344215 4.175329 4.850858 18 O 2.693574 1.440062 2.052321 2.321784 2.963271 19 O 3.481245 2.349920 2.437196 3.585164 4.302277 20 H 3.241654 2.756341 3.054604 4.036493 4.566181 11 12 13 14 15 11 C 0.000000 12 H 1.096801 0.000000 13 H 1.091783 1.753957 0.000000 14 H 1.089560 1.760733 1.773534 0.000000 15 O 5.025168 5.421013 5.136226 5.851493 0.000000 16 O 5.335700 5.810799 5.148490 6.203052 1.423883 17 H 5.031067 5.375334 4.767590 5.991444 1.869961 18 O 3.050093 2.972551 3.299856 4.064906 2.843878 19 O 4.201281 4.117644 4.150592 5.269642 2.741882 20 H 4.872005 4.796791 4.948354 5.900787 2.370775 16 17 18 19 20 16 O 0.000000 17 H 0.968392 0.000000 18 O 3.399567 2.913175 0.000000 19 O 2.885243 2.122233 1.430914 0.000000 20 H 2.790916 2.209995 1.870311 0.964715 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 0.112494 2.753990 -0.120195 2 6 0 -0.777628 2.157581 0.075917 3 1 0 -0.916002 2.086188 1.153344 4 1 0 -1.640093 2.666409 -0.350794 5 6 0 -0.641485 0.777021 -0.540169 6 1 0 -0.486742 0.853936 -1.620082 7 6 0 0.529355 -0.015438 0.048536 8 1 0 0.400231 -0.129721 1.130622 9 6 0 1.839769 0.618607 -0.240049 10 1 0 1.921674 1.256081 -1.111441 11 6 0 3.068227 0.193261 0.469184 12 1 0 3.477588 -0.725006 0.030798 13 1 0 2.865277 -0.027378 1.519003 14 1 0 3.847089 0.953213 0.414509 15 8 0 -1.863389 0.046713 -0.484755 16 8 0 -2.241593 -0.139241 0.875328 17 1 0 -1.788023 -0.969161 1.083389 18 8 0 0.620350 -1.338151 -0.513538 19 8 0 -0.372134 -2.185419 0.073512 20 1 0 -1.048792 -2.175963 -0.614035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1072678 1.2683620 0.8985229 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 510.3703656810 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 = 510.3583911602 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-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000013 -0.000028 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) = -497.838735339 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.000012419 -0.000003961 -0.000010358 2 6 -0.000002258 -0.000004703 -0.000008630 3 1 0.000001498 0.000008419 -0.000007922 4 1 -0.000003821 0.000008324 -0.000004136 5 6 0.000022044 0.000070923 -0.000023699 6 1 0.000000788 -0.000006970 0.000007498 7 6 0.000050206 -0.000093723 -0.000015696 8 1 0.000008976 -0.000004601 -0.000011264 9 6 -0.000008294 0.000047665 0.000040395 10 1 0.000007900 -0.000008196 -0.000020663 11 6 0.000001940 0.000031418 -0.000002971 12 1 -0.000009930 -0.000024447 0.000009874 13 1 0.000003249 0.000013154 0.000016801 14 1 0.000005858 -0.000012665 -0.000004725 15 8 -0.000034939 -0.000036919 0.000017327 16 8 -0.000027648 0.000033268 -0.000025219 17 1 0.000008560 -0.000038276 0.000011316 18 8 -0.000044086 -0.000009155 0.000043049 19 8 0.000028638 0.000035676 -0.000024578 20 1 -0.000021101 -0.000005231 0.000013598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093723 RMS 0.000025780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070055 RMS 0.000018068 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= -8.47D-07 DEPred=-5.02D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00077 0.00166 0.00463 0.00621 0.01073 Eigenvalues --- 0.01449 0.02080 0.02553 0.03991 0.04631 Eigenvalues --- 0.04882 0.05394 0.05630 0.05726 0.07145 Eigenvalues --- 0.07218 0.07275 0.07686 0.09125 0.15631 Eigenvalues --- 0.15936 0.15995 0.16005 0.16011 0.16126 Eigenvalues --- 0.16218 0.17010 0.17517 0.18601 0.20323 Eigenvalues --- 0.20905 0.21674 0.24112 0.28312 0.30476 Eigenvalues --- 0.32002 0.33396 0.33491 0.33775 0.33942 Eigenvalues --- 0.34022 0.34162 0.34248 0.34322 0.34539 Eigenvalues --- 0.34880 0.35679 0.36072 0.37927 0.38560 Eigenvalues --- 0.48346 0.52318 0.53810 0.56333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.88297960D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80533 -0.87434 0.09334 -0.04775 0.02342 Iteration 1 RMS(Cart)= 0.00399520 RMS(Int)= 0.00001741 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00001 -0.00002 0.00002 0.00000 2.05840 R2 2.05719 0.00000 0.00000 -0.00001 -0.00001 2.05718 R3 2.05697 0.00001 -0.00001 0.00000 -0.00001 2.05696 R4 2.86843 0.00000 0.00006 0.00005 0.00011 2.86854 R5 2.06670 -0.00001 0.00003 -0.00001 0.00001 2.06672 R6 2.89408 0.00004 -0.00013 0.00010 -0.00003 2.89405 R7 2.69209 0.00007 -0.00019 0.00013 -0.00006 2.69203 R8 2.07065 -0.00001 -0.00001 -0.00002 -0.00003 2.07061 R9 2.80450 0.00002 -0.00008 0.00004 -0.00004 2.80446 R10 2.72132 -0.00003 0.00035 0.00001 0.00036 2.72168 R11 2.04615 0.00001 -0.00005 0.00001 -0.00004 2.04611 R12 2.79848 0.00000 -0.00002 0.00002 0.00000 2.79848 R13 2.07265 0.00001 -0.00003 0.00002 -0.00001 2.07265 R14 2.06317 0.00001 0.00008 0.00007 0.00014 2.06331 R15 2.05897 0.00000 -0.00007 -0.00005 -0.00013 2.05884 R16 2.69075 -0.00001 -0.00006 -0.00012 -0.00017 2.69058 R17 1.83000 0.00004 -0.00005 0.00002 -0.00003 1.82997 R18 2.70404 -0.00004 0.00003 -0.00010 -0.00007 2.70397 R19 1.82305 0.00001 -0.00001 0.00000 -0.00001 1.82304 A1 1.89439 0.00000 0.00003 -0.00002 0.00000 1.89439 A2 1.89754 0.00000 0.00002 0.00001 0.00003 1.89756 A3 1.93010 -0.00001 0.00013 -0.00001 0.00012 1.93022 A4 1.89434 -0.00001 0.00007 -0.00001 0.00006 1.89440 A5 1.93206 0.00001 -0.00030 -0.00007 -0.00037 1.93169 A6 1.91465 0.00001 0.00006 0.00010 0.00016 1.91481 A7 1.92784 0.00000 0.00005 -0.00006 -0.00001 1.92783 A8 1.96403 -0.00001 0.00013 0.00002 0.00016 1.96418 A9 1.95362 0.00002 -0.00023 0.00014 -0.00009 1.95352 A10 1.88367 0.00000 -0.00003 -0.00012 -0.00015 1.88352 A11 1.76789 -0.00001 0.00004 -0.00012 -0.00008 1.76781 A12 1.95576 0.00000 0.00004 0.00010 0.00015 1.95590 A13 1.92143 0.00001 0.00018 0.00000 0.00018 1.92160 A14 1.95977 -0.00003 0.00019 -0.00004 0.00015 1.95992 A15 1.95363 -0.00002 -0.00013 -0.00006 -0.00019 1.95344 A16 1.91840 0.00000 0.00011 0.00000 0.00011 1.91851 A17 1.87245 -0.00001 -0.00012 -0.00002 -0.00013 1.87232 A18 1.83457 0.00005 -0.00025 0.00011 -0.00015 1.83442 A19 2.06555 -0.00001 -0.00002 -0.00007 -0.00009 2.06546 A20 2.11371 0.00000 0.00000 -0.00008 -0.00008 2.11362 A21 2.08492 0.00000 0.00028 0.00007 0.00035 2.08527 A22 1.93762 -0.00001 0.00006 -0.00006 0.00000 1.93763 A23 1.94374 0.00000 -0.00010 -0.00003 -0.00012 1.94362 A24 1.94832 0.00001 0.00002 0.00012 0.00014 1.94846 A25 1.85930 0.00000 -0.00014 -0.00013 -0.00028 1.85902 A26 1.87244 0.00000 0.00021 0.00015 0.00036 1.87280 A27 1.89873 -0.00001 -0.00006 -0.00005 -0.00011 1.89862 A28 1.90914 0.00007 0.00002 0.00021 0.00023 1.90937 A29 1.76475 0.00001 0.00018 -0.00031 -0.00013 1.76462 A30 1.91762 -0.00003 0.00010 -0.00001 0.00009 1.91771 A31 1.76023 0.00003 -0.00006 0.00014 0.00008 1.76031 D1 -1.02566 0.00000 -0.00348 -0.00073 -0.00421 -1.02987 D2 1.08079 0.00000 -0.00339 -0.00091 -0.00431 1.07648 D3 -2.98142 0.00000 -0.00342 -0.00063 -0.00406 -2.98548 D4 -3.12587 0.00000 -0.00340 -0.00065 -0.00405 -3.12992 D5 -1.01942 0.00000 -0.00331 -0.00083 -0.00414 -1.02356 D6 1.20155 0.00000 -0.00334 -0.00055 -0.00390 1.19766 D7 1.06719 0.00000 -0.00334 -0.00066 -0.00400 1.06319 D8 -3.10954 0.00000 -0.00325 -0.00084 -0.00409 -3.11364 D9 -0.88857 0.00000 -0.00328 -0.00056 -0.00385 -0.89241 D10 1.02791 0.00000 0.00013 0.00003 0.00016 1.02807 D11 -1.11558 0.00001 -0.00027 0.00005 -0.00022 -1.11579 D12 3.10887 -0.00001 0.00002 -0.00002 -0.00001 3.10886 D13 -3.12365 0.00000 0.00026 -0.00011 0.00015 -3.12350 D14 1.01605 0.00001 -0.00014 -0.00009 -0.00024 1.01582 D15 -1.04269 -0.00002 0.00014 -0.00017 -0.00002 -1.04271 D16 -1.19193 -0.00001 0.00031 -0.00027 0.00004 -1.19188 D17 2.94777 0.00000 -0.00009 -0.00025 -0.00034 2.94743 D18 0.88903 -0.00003 0.00019 -0.00032 -0.00013 0.88890 D19 -1.07442 0.00000 -0.00061 0.00005 -0.00056 -1.07498 D20 -3.12843 -0.00001 -0.00059 0.00012 -0.00046 -3.12890 D21 1.15099 0.00000 -0.00059 0.00028 -0.00031 1.15068 D22 -0.44157 -0.00002 0.00002 -0.00130 -0.00129 -0.44286 D23 2.90942 -0.00001 -0.00143 -0.00088 -0.00230 2.90712 D24 -2.58676 -0.00001 -0.00042 -0.00128 -0.00171 -2.58846 D25 0.76423 0.00000 -0.00186 -0.00086 -0.00272 0.76151 D26 1.68648 -0.00003 -0.00020 -0.00132 -0.00153 1.68496 D27 -1.24571 -0.00002 -0.00165 -0.00090 -0.00254 -1.24826 D28 -1.34754 0.00000 0.00002 0.00024 0.00025 -1.34729 D29 0.76205 0.00000 0.00008 0.00019 0.00027 0.76232 D30 2.80361 0.00001 0.00003 0.00024 0.00027 2.80388 D31 1.40018 -0.00002 -0.00448 -0.00466 -0.00915 1.39104 D32 -0.66856 -0.00002 -0.00428 -0.00444 -0.00872 -0.67728 D33 -2.79467 -0.00002 -0.00416 -0.00444 -0.00860 -2.80327 D34 -1.52973 -0.00001 -0.00591 -0.00421 -0.01012 -1.53985 D35 2.68471 -0.00001 -0.00570 -0.00399 -0.00969 2.67502 D36 0.55860 -0.00001 -0.00558 -0.00399 -0.00957 0.54903 D37 -1.55133 -0.00002 0.00023 0.00012 0.00034 -1.55099 D38 1.74583 -0.00001 0.00002 0.00011 0.00013 1.74596 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021133 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-4.432097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.178992 2.750742 -0.133551 2 6 0 -0.725427 2.174968 0.058790 3 1 0 -0.872799 2.111285 1.135500 4 1 0 -1.573465 2.700789 -0.376139 5 6 0 -0.615505 0.788821 -0.550084 6 1 0 -0.455720 0.857205 -1.629844 7 6 0 0.537006 -0.024556 0.046171 8 1 0 0.402290 -0.131129 1.128344 9 6 0 1.861129 0.580772 -0.241404 10 1 0 1.959095 1.211008 -1.116368 11 6 0 3.077797 0.135612 0.475950 12 1 0 3.464887 -0.798788 0.051657 13 1 0 2.867889 -0.064986 1.528495 14 1 0 3.875135 0.875317 0.412032 15 8 0 -1.852323 0.084079 -0.495300 16 8 0 -2.238692 -0.088081 0.864207 17 1 0 -1.802675 -0.926063 1.077348 18 8 0 0.602407 -1.351704 -0.509454 19 8 0 -0.409275 -2.175506 0.078134 20 1 0 -1.083320 -2.155460 -0.611742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089259 0.000000 3 H 1.767954 1.088614 0.000000 4 H 1.769873 1.088494 1.767343 0.000000 5 C 2.157280 1.517963 2.157848 2.145592 0.000000 6 H 2.495443 2.158871 3.064931 2.493979 1.093659 7 C 2.804060 2.536099 2.781368 3.472742 1.531464 8 H 3.153954 2.780967 2.579598 3.766542 2.167795 9 C 2.747724 3.053170 3.422383 4.038448 2.504453 10 H 2.550583 3.084943 3.728410 3.904659 2.669735 11 C 3.951388 4.335610 4.466040 5.379631 3.888433 12 H 4.840514 5.138288 5.334676 6.149393 4.419524 13 H 4.233307 4.482114 4.345498 5.568013 4.145300 14 H 4.180473 4.793646 4.959225 5.800070 4.593365 15 O 3.371675 2.439001 2.780025 2.634223 1.424563 16 O 3.860005 2.839024 2.603166 3.123905 2.324632 17 H 4.348814 3.437197 3.177033 3.913978 2.645513 18 O 4.141334 3.810965 4.107846 4.601618 2.463089 19 O 4.965762 4.361989 4.439534 5.033881 3.037174 20 H 5.088508 4.396624 4.615440 4.886604 2.981852 6 7 8 9 10 6 H 0.000000 7 C 2.138232 0.000000 8 H 3.052963 1.095721 0.000000 9 C 2.715137 1.484056 2.123965 0.000000 10 H 2.494027 2.213697 3.043635 1.082755 0.000000 11 C 4.176220 2.581856 2.766787 1.480894 2.223387 12 H 4.576125 3.028523 3.314292 2.135675 2.769652 13 H 4.676743 2.762595 2.498735 2.136144 3.073983 14 H 4.788100 3.476598 3.686014 2.137746 2.473845 15 O 1.958420 2.452323 2.786721 3.755115 4.022760 16 O 3.208246 2.894429 2.654507 4.298636 4.819931 17 H 3.510445 2.711116 2.344438 4.175299 4.850813 18 O 2.693359 1.440250 2.052372 2.321787 2.962506 19 O 3.480902 2.350119 2.437428 3.585235 4.301685 20 H 3.241382 2.756639 3.054971 4.036569 4.565528 11 12 13 14 15 11 C 0.000000 12 H 1.096798 0.000000 13 H 1.091858 1.753832 0.000000 14 H 1.089494 1.760909 1.773473 0.000000 15 O 5.025144 5.417688 5.137934 5.852614 0.000000 16 O 5.335339 5.804839 5.149658 6.205762 1.423791 17 H 5.030691 5.368003 4.770656 5.993759 1.869780 18 O 3.051342 2.968898 3.307762 4.064420 2.843830 19 O 4.202285 4.111592 4.159044 5.270217 2.741704 20 H 4.873088 4.792374 4.956082 5.900848 2.370750 16 17 18 19 20 16 O 0.000000 17 H 0.968377 0.000000 18 O 3.399343 2.912650 0.000000 19 O 2.884791 2.121580 1.430877 0.000000 20 H 2.790585 2.209505 1.870337 0.964711 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 0.115754 2.752607 -0.117235 2 6 0 -0.776333 2.158060 0.075585 3 1 0 -0.918532 2.086503 1.152497 4 1 0 -1.636224 2.668888 -0.353905 5 6 0 -0.641050 0.777193 -0.540140 6 1 0 -0.486546 0.853712 -1.620123 7 6 0 0.529554 -0.015810 0.048262 8 1 0 0.400881 -0.130023 1.130391 9 6 0 1.840329 0.617078 -0.241126 10 1 0 1.922586 1.253160 -1.113474 11 6 0 3.068187 0.192935 0.469868 12 1 0 3.472259 -0.731610 0.039858 13 1 0 2.866102 -0.016644 1.522195 14 1 0 3.850416 0.948655 0.406610 15 8 0 -1.863397 0.047721 -0.484311 16 8 0 -2.241368 -0.138352 0.875725 17 1 0 -1.788002 -0.968459 1.083417 18 8 0 0.619343 -1.338822 -0.513784 19 8 0 -0.373628 -2.185299 0.073494 20 1 0 -1.050418 -2.175503 -0.613912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1068594 1.2683722 0.8985435 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 510.3652636461 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 = 510.3532902914 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-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 -0.000006 0.000261 Ang= 0.04 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) = -497.838736347 A.U. after 9 cycles NFock= 9 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 0.000014705 -0.000006961 -0.000023292 2 6 0.000005122 -0.000049897 0.000002609 3 1 0.000008376 0.000020793 -0.000001179 4 1 -0.000012211 -0.000000004 0.000000694 5 6 0.000035058 0.000137771 -0.000049155 6 1 0.000008638 -0.000002834 0.000010761 7 6 0.000036603 -0.000204071 -0.000012467 8 1 0.000006363 0.000007326 -0.000005403 9 6 -0.000017766 0.000078946 0.000045709 10 1 0.000013615 -0.000012930 -0.000030560 11 6 -0.000001226 0.000026629 0.000002056 12 1 -0.000012119 -0.000024464 0.000003593 13 1 0.000003134 0.000011677 0.000014723 14 1 0.000003132 -0.000010478 -0.000003480 15 8 -0.000047617 -0.000037071 -0.000051202 16 8 -0.000024801 0.000044345 0.000012073 17 1 0.000009794 -0.000055427 0.000033705 18 8 -0.000035301 0.000054764 0.000047345 19 8 0.000021645 0.000026436 -0.000002605 20 1 -0.000015144 -0.000004550 0.000006075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204071 RMS 0.000041474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086292 RMS 0.000022778 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= -1.01D-06 DEPred=-4.43D-07 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9311D-02 Trust test= 2.27D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00053 0.00138 0.00465 0.00609 0.01090 Eigenvalues --- 0.01389 0.02018 0.02542 0.04008 0.04654 Eigenvalues --- 0.04908 0.05400 0.05629 0.05736 0.07146 Eigenvalues --- 0.07266 0.07276 0.07688 0.09147 0.15650 Eigenvalues --- 0.15957 0.15994 0.16005 0.16023 0.16154 Eigenvalues --- 0.16268 0.17124 0.17868 0.18629 0.20268 Eigenvalues --- 0.20654 0.21713 0.24991 0.28663 0.30538 Eigenvalues --- 0.32059 0.33377 0.33480 0.33797 0.33934 Eigenvalues --- 0.34011 0.34160 0.34249 0.34322 0.34465 Eigenvalues --- 0.34873 0.35990 0.37157 0.38297 0.40261 Eigenvalues --- 0.47969 0.52133 0.53943 0.56127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01105757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84104 -0.51274 -0.69371 0.26507 0.10033 Iteration 1 RMS(Cart)= 0.00555946 RMS(Int)= 0.00003407 Iteration 2 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00001 0.00002 0.00000 0.00002 2.05842 R2 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R3 2.05696 0.00001 0.00001 -0.00002 -0.00001 2.05694 R4 2.86854 -0.00003 0.00010 -0.00009 0.00001 2.86855 R5 2.06672 -0.00001 0.00000 0.00001 0.00001 2.06673 R6 2.89405 0.00004 0.00006 -0.00002 0.00004 2.89409 R7 2.69203 0.00008 -0.00004 0.00004 0.00000 2.69203 R8 2.07061 -0.00001 -0.00004 -0.00001 -0.00005 2.07056 R9 2.80446 0.00002 0.00000 0.00001 0.00001 2.80447 R10 2.72168 -0.00009 0.00030 -0.00009 0.00022 2.72189 R11 2.04611 0.00002 -0.00001 0.00000 -0.00001 2.04610 R12 2.79848 0.00000 0.00000 0.00000 0.00000 2.79848 R13 2.07265 0.00002 0.00002 0.00000 0.00002 2.07267 R14 2.06331 0.00001 0.00013 0.00005 0.00018 2.06349 R15 2.05884 0.00000 -0.00009 -0.00008 -0.00017 2.05868 R16 2.69058 0.00005 -0.00019 0.00013 -0.00006 2.69051 R17 1.82997 0.00006 0.00002 0.00000 0.00002 1.82999 R18 2.70397 -0.00002 -0.00017 0.00009 -0.00009 2.70388 R19 1.82304 0.00001 -0.00001 0.00000 -0.00001 1.82303 A1 1.89439 0.00000 -0.00001 0.00001 0.00000 1.89439 A2 1.89756 0.00001 0.00005 0.00001 0.00006 1.89762 A3 1.93022 -0.00003 0.00003 -0.00006 -0.00003 1.93019 A4 1.89440 -0.00001 0.00005 0.00000 0.00005 1.89445 A5 1.93169 0.00003 -0.00031 0.00004 -0.00027 1.93142 A6 1.91481 0.00000 0.00020 0.00000 0.00020 1.91501 A7 1.92783 0.00000 0.00002 0.00005 0.00007 1.92790 A8 1.96418 -0.00003 0.00011 -0.00010 0.00001 1.96419 A9 1.95352 0.00003 -0.00009 0.00002 -0.00007 1.95345 A10 1.88352 0.00001 -0.00010 0.00003 -0.00007 1.88345 A11 1.76781 -0.00001 -0.00007 0.00007 0.00000 1.76781 A12 1.95590 0.00000 0.00011 -0.00005 0.00007 1.95597 A13 1.92160 0.00001 0.00015 0.00002 0.00017 1.92177 A14 1.95992 -0.00006 0.00005 -0.00013 -0.00008 1.95984 A15 1.95344 0.00000 -0.00013 -0.00001 -0.00014 1.95331 A16 1.91851 0.00001 0.00008 0.00002 0.00010 1.91861 A17 1.87232 -0.00001 -0.00018 0.00014 -0.00003 1.87228 A18 1.83442 0.00005 0.00001 -0.00004 -0.00003 1.83440 A19 2.06546 0.00000 -0.00016 -0.00005 -0.00021 2.06525 A20 2.11362 -0.00001 -0.00003 -0.00012 -0.00015 2.11348 A21 2.08527 0.00000 0.00023 0.00012 0.00035 2.08563 A22 1.93763 -0.00002 -0.00001 -0.00010 -0.00012 1.93751 A23 1.94362 0.00001 -0.00008 -0.00002 -0.00011 1.94351 A24 1.94846 0.00001 0.00015 0.00007 0.00022 1.94868 A25 1.85902 0.00000 -0.00022 -0.00011 -0.00033 1.85869 A26 1.87280 0.00001 0.00026 0.00020 0.00047 1.87327 A27 1.89862 -0.00001 -0.00010 -0.00004 -0.00014 1.89848 A28 1.90937 0.00002 0.00022 -0.00004 0.00018 1.90955 A29 1.76462 0.00004 0.00017 0.00005 0.00022 1.76484 A30 1.91771 -0.00003 0.00013 -0.00005 0.00008 1.91779 A31 1.76031 0.00002 0.00023 -0.00010 0.00014 1.76045 D1 -1.02987 0.00001 -0.00389 0.00044 -0.00345 -1.03332 D2 1.07648 0.00001 -0.00393 0.00045 -0.00348 1.07300 D3 -2.98548 0.00000 -0.00376 0.00032 -0.00344 -2.98893 D4 -3.12992 0.00001 -0.00369 0.00044 -0.00325 -3.13316 D5 -1.02356 0.00001 -0.00373 0.00045 -0.00328 -1.02685 D6 1.19766 0.00000 -0.00356 0.00032 -0.00325 1.19441 D7 1.06319 0.00001 -0.00368 0.00042 -0.00327 1.05993 D8 -3.11364 0.00001 -0.00373 0.00042 -0.00330 -3.11694 D9 -0.89241 0.00000 -0.00356 0.00029 -0.00326 -0.89568 D10 1.02807 0.00000 0.00010 -0.00011 -0.00001 1.02806 D11 -1.11579 0.00002 -0.00014 -0.00006 -0.00020 -1.11600 D12 3.10886 -0.00001 -0.00011 0.00008 -0.00003 3.10883 D13 -3.12350 -0.00001 0.00013 -0.00009 0.00003 -3.12347 D14 1.01582 0.00001 -0.00012 -0.00004 -0.00016 1.01565 D15 -1.04271 -0.00001 -0.00008 0.00010 0.00002 -1.04270 D16 -1.19188 -0.00001 0.00004 -0.00001 0.00003 -1.19186 D17 2.94743 0.00001 -0.00020 0.00003 -0.00017 2.94726 D18 0.88890 -0.00002 -0.00017 0.00018 0.00001 0.88891 D19 -1.07498 0.00001 -0.00057 0.00006 -0.00051 -1.07549 D20 -3.12890 0.00000 -0.00051 -0.00004 -0.00055 -3.12945 D21 1.15068 -0.00001 -0.00040 -0.00010 -0.00050 1.15019 D22 -0.44286 -0.00003 -0.00261 -0.00148 -0.00409 -0.44694 D23 2.90712 -0.00001 -0.00291 -0.00119 -0.00410 2.90302 D24 -2.58846 -0.00001 -0.00289 -0.00143 -0.00432 -2.59279 D25 0.76151 0.00001 -0.00319 -0.00115 -0.00434 0.75717 D26 1.68496 -0.00003 -0.00273 -0.00159 -0.00431 1.68064 D27 -1.24826 -0.00001 -0.00303 -0.00130 -0.00433 -1.25259 D28 -1.34729 -0.00002 0.00023 -0.00014 0.00009 -1.34720 D29 0.76232 -0.00001 0.00022 -0.00002 0.00020 0.76252 D30 2.80388 0.00002 0.00023 0.00005 0.00028 2.80416 D31 1.39104 -0.00002 -0.00800 -0.00456 -0.01256 1.37848 D32 -0.67728 -0.00002 -0.00766 -0.00434 -0.01200 -0.68928 D33 -2.80327 -0.00002 -0.00757 -0.00432 -0.01190 -2.81517 D34 -1.53985 -0.00001 -0.00825 -0.00425 -0.01251 -1.55235 D35 2.67502 0.00000 -0.00791 -0.00404 -0.01195 2.66307 D36 0.54903 -0.00001 -0.00783 -0.00401 -0.01184 0.53719 D37 -1.55099 -0.00002 0.00020 -0.00019 0.00001 -1.55098 D38 1.74596 0.00000 0.00025 0.00014 0.00039 1.74635 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.031123 0.001800 NO RMS Displacement 0.005560 0.001200 NO Predicted change in Energy=-4.416281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.180900 2.749206 -0.128577 2 6 0 -0.724920 2.174610 0.060722 3 1 0 -0.874937 2.109474 1.136980 4 1 0 -1.571088 2.702413 -0.375430 5 6 0 -0.615587 0.789076 -0.549669 6 1 0 -0.456426 0.858491 -1.629461 7 6 0 0.537184 -0.025122 0.045018 8 1 0 0.403296 -0.132899 1.127145 9 6 0 1.861194 0.580235 -0.243047 10 1 0 1.959332 1.208085 -1.119701 11 6 0 3.077374 0.137676 0.476739 12 1 0 3.457985 -0.804341 0.063546 13 1 0 2.869049 -0.048517 1.532339 14 1 0 3.878481 0.872112 0.401682 15 8 0 -1.852534 0.084565 -0.494851 16 8 0 -2.237972 -0.089611 0.864630 17 1 0 -1.802075 -0.928026 1.076357 18 8 0 0.601853 -1.351774 -0.512174 19 8 0 -0.409659 -2.175987 0.075017 20 1 0 -1.084023 -2.155343 -0.614524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089268 0.000000 3 H 1.767960 1.088613 0.000000 4 H 1.769911 1.088487 1.767367 0.000000 5 C 2.157271 1.517971 2.157661 2.145740 0.000000 6 H 2.496726 2.158930 3.064850 2.493013 1.093664 7 C 2.802493 2.536134 2.782619 3.472900 1.531488 8 H 3.151639 2.781138 2.581127 3.767615 2.167918 9 C 2.746074 3.053243 3.424830 4.037539 2.504411 10 H 2.553469 3.087520 3.733389 3.905230 2.670340 11 C 3.946651 4.333544 4.465945 5.377012 3.887904 12 H 4.837757 5.135255 5.330740 6.146673 4.416899 13 H 4.220432 4.474881 4.339432 5.560757 4.144757 14 H 4.180523 4.796255 4.966560 5.801009 4.594412 15 O 3.371842 2.438947 2.778277 2.635641 1.424562 16 O 3.859570 2.839417 2.601541 3.126961 2.324751 17 H 4.348113 3.437750 3.176424 3.916775 2.645780 18 O 4.140336 3.811026 4.108632 4.601826 2.463089 19 O 4.964648 4.362027 4.439530 5.034938 3.037143 20 H 5.088297 4.396976 4.615208 4.887964 2.982153 6 7 8 9 10 6 H 0.000000 7 C 2.138203 0.000000 8 H 3.053007 1.095692 0.000000 9 C 2.714945 1.484062 2.124018 0.000000 10 H 2.493583 2.213566 3.044307 1.082751 0.000000 11 C 4.176528 2.581753 2.765308 1.480893 2.223604 12 H 4.577542 3.023012 3.303513 2.135601 2.774147 13 H 4.677438 2.765911 2.500248 2.136141 3.072451 14 H 4.787186 3.478003 3.689615 2.137830 2.471967 15 O 1.958423 2.452396 2.786922 3.755112 4.022817 16 O 3.208317 2.894377 2.654635 4.298698 4.820679 17 H 3.510536 2.711278 2.344882 4.175550 4.851167 18 O 2.693242 1.440365 2.052425 2.321859 2.960526 19 O 3.480731 2.350241 2.437637 3.585345 4.300164 20 H 3.241476 2.757018 3.055455 4.036791 4.563974 11 12 13 14 15 11 C 0.000000 12 H 1.096809 0.000000 13 H 1.091952 1.753701 0.000000 14 H 1.089404 1.761149 1.773385 0.000000 15 O 5.025017 5.413277 5.140093 5.853934 0.000000 16 O 5.334325 5.796248 5.150650 6.208884 1.423759 17 H 5.030337 5.358107 4.775025 5.997033 1.869914 18 O 3.053623 2.964561 3.319442 4.064123 2.843833 19 O 4.204024 4.103682 4.171312 5.271220 2.741666 20 H 4.875040 4.786942 4.967345 5.901237 2.371101 16 17 18 19 20 16 O 0.000000 17 H 0.968387 0.000000 18 O 3.399008 2.912364 0.000000 19 O 2.884299 2.121063 1.430831 0.000000 20 H 2.790474 2.209295 1.870395 0.964707 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 0.120747 2.750899 -0.115427 2 6 0 -0.773441 2.158742 0.075050 3 1 0 -0.918446 2.087254 1.151592 4 1 0 -1.630902 2.671963 -0.356423 5 6 0 -0.640208 0.777526 -0.540359 6 1 0 -0.486152 0.853476 -1.620451 7 6 0 0.529740 -0.016790 0.047635 8 1 0 0.401684 -0.130628 1.129847 9 6 0 1.841119 0.614316 -0.242939 10 1 0 1.924370 1.246782 -1.117812 11 6 0 3.067912 0.192352 0.471182 12 1 0 3.464723 -0.740973 0.053527 13 1 0 2.866815 -0.001201 1.526860 14 1 0 3.854801 0.941973 0.395842 15 8 0 -1.863489 0.049690 -0.483661 16 8 0 -2.240832 -0.136179 0.876542 17 1 0 -1.788511 -0.966937 1.083957 18 8 0 0.617397 -1.340150 -0.514225 19 8 0 -0.376381 -2.185176 0.073664 20 1 0 -1.053418 -2.174955 -0.613486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060443 1.2685021 0.8986618 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 510.3601145003 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 = 510.3481419145 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000308 -0.000030 0.000500 Ang= 0.07 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) = -497.838737631 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 0.000012210 -0.000003358 -0.000031548 2 6 0.000017632 -0.000066396 0.000009467 3 1 0.000014137 0.000027614 0.000000613 4 1 -0.000018822 -0.000006304 0.000002645 5 6 0.000034620 0.000147970 -0.000025424 6 1 0.000011519 -0.000001194 0.000014927 7 6 0.000017682 -0.000253630 -0.000015060 8 1 0.000000374 0.000018639 -0.000004387 9 6 -0.000015104 0.000082942 0.000034671 10 1 0.000014956 -0.000014070 -0.000028539 11 6 -0.000000926 0.000014630 0.000003555 12 1 -0.000013093 -0.000019372 0.000001310 13 1 0.000001303 0.000010676 0.000012348 14 1 0.000001183 -0.000006092 -0.000000998 15 8 -0.000054304 -0.000065441 -0.000075358 16 8 -0.000035021 0.000070650 0.000040071 17 1 0.000022290 -0.000045424 0.000004193 18 8 -0.000014520 0.000100239 0.000037310 19 8 0.000009112 0.000006139 0.000022830 20 1 -0.000005228 0.000001783 -0.000002626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253630 RMS 0.000048807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117184 RMS 0.000024052 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= -1.28D-06 DEPred=-4.42D-07 R= 2.91D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 5.0454D-01 9.9194D-02 Trust test= 2.91D+00 RLast= 3.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00038 0.00127 0.00466 0.00610 0.01025 Eigenvalues --- 0.01340 0.01985 0.02543 0.04046 0.04648 Eigenvalues --- 0.04873 0.05403 0.05640 0.05737 0.07141 Eigenvalues --- 0.07272 0.07318 0.07689 0.09155 0.15658 Eigenvalues --- 0.15965 0.15993 0.16004 0.16028 0.16131 Eigenvalues --- 0.16211 0.17432 0.17867 0.18646 0.19815 Eigenvalues --- 0.20568 0.21742 0.25455 0.28797 0.30596 Eigenvalues --- 0.31762 0.33342 0.33483 0.33809 0.33932 Eigenvalues --- 0.34015 0.34168 0.34253 0.34316 0.34445 Eigenvalues --- 0.34886 0.35890 0.37695 0.38388 0.42021 Eigenvalues --- 0.47449 0.51851 0.53106 0.54060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.13839939D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.27417 -2.99592 -0.57146 1.84765 -0.55444 Iteration 1 RMS(Cart)= 0.00866265 RMS(Int)= 0.00008181 Iteration 2 RMS(Cart)= 0.00008616 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 0.00001 0.00006 -0.00002 0.00004 2.05846 R2 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R3 2.05694 0.00001 -0.00002 0.00003 0.00001 2.05696 R4 2.86855 -0.00005 -0.00013 0.00003 -0.00011 2.86844 R5 2.06673 -0.00002 -0.00001 -0.00003 -0.00004 2.06669 R6 2.89409 0.00004 0.00018 0.00001 0.00019 2.89428 R7 2.69203 0.00008 0.00025 -0.00011 0.00014 2.69217 R8 2.07056 -0.00001 -0.00008 -0.00003 -0.00011 2.07045 R9 2.80447 0.00002 0.00011 0.00007 0.00018 2.80465 R10 2.72189 -0.00012 -0.00015 -0.00007 -0.00022 2.72167 R11 2.04610 0.00002 0.00006 -0.00003 0.00003 2.04613 R12 2.79848 -0.00001 0.00002 -0.00002 0.00000 2.79848 R13 2.07267 0.00001 0.00007 -0.00002 0.00005 2.07272 R14 2.06349 0.00001 0.00020 0.00006 0.00026 2.06375 R15 2.05868 0.00000 -0.00020 -0.00004 -0.00025 2.05843 R16 2.69051 0.00004 0.00005 -0.00008 -0.00002 2.69049 R17 1.82999 0.00005 0.00009 -0.00002 0.00007 1.83005 R18 2.70388 -0.00001 -0.00008 0.00002 -0.00006 2.70382 R19 1.82303 0.00001 0.00000 -0.00001 -0.00001 1.82302 A1 1.89439 0.00000 -0.00002 0.00001 -0.00001 1.89437 A2 1.89762 0.00001 0.00008 -0.00001 0.00007 1.89769 A3 1.93019 -0.00003 -0.00023 -0.00004 -0.00027 1.92992 A4 1.89445 -0.00001 0.00000 -0.00003 -0.00003 1.89442 A5 1.93142 0.00004 -0.00002 0.00009 0.00007 1.93149 A6 1.91501 -0.00001 0.00020 -0.00002 0.00018 1.91519 A7 1.92790 0.00001 0.00006 0.00001 0.00007 1.92797 A8 1.96419 -0.00004 -0.00026 0.00010 -0.00016 1.96403 A9 1.95345 0.00003 0.00020 -0.00006 0.00014 1.95360 A10 1.88345 0.00001 -0.00004 0.00000 -0.00004 1.88340 A11 1.76781 -0.00001 0.00003 -0.00014 -0.00011 1.76771 A12 1.95597 0.00001 0.00003 0.00007 0.00010 1.95607 A13 1.92177 0.00001 0.00009 -0.00009 -0.00001 1.92177 A14 1.95984 -0.00006 -0.00046 0.00002 -0.00044 1.95940 A15 1.95331 0.00002 -0.00004 0.00011 0.00007 1.95337 A16 1.91861 0.00001 0.00005 -0.00003 0.00002 1.91863 A17 1.87228 -0.00001 0.00023 -0.00004 0.00019 1.87247 A18 1.83440 0.00003 0.00016 0.00004 0.00021 1.83460 A19 2.06525 0.00001 -0.00038 0.00004 -0.00034 2.06491 A20 2.11348 -0.00002 -0.00024 -0.00012 -0.00037 2.11311 A21 2.08563 0.00000 0.00024 0.00018 0.00042 2.08604 A22 1.93751 -0.00002 -0.00033 0.00000 -0.00033 1.93718 A23 1.94351 0.00000 -0.00003 -0.00010 -0.00014 1.94338 A24 1.94868 0.00001 0.00033 0.00004 0.00037 1.94905 A25 1.85869 0.00000 -0.00035 -0.00007 -0.00042 1.85827 A26 1.87327 0.00001 0.00055 0.00020 0.00075 1.87402 A27 1.89848 0.00000 -0.00018 -0.00006 -0.00024 1.89824 A28 1.90955 -0.00003 0.00017 -0.00026 -0.00009 1.90945 A29 1.76484 -0.00002 0.00003 -0.00007 -0.00004 1.76480 A30 1.91779 -0.00002 -0.00009 0.00007 -0.00002 1.91776 A31 1.76045 -0.00001 0.00019 -0.00008 0.00011 1.76056 D1 -1.03332 0.00002 -0.00068 0.00106 0.00038 -1.03294 D2 1.07300 0.00001 -0.00086 0.00113 0.00027 1.07327 D3 -2.98893 0.00001 -0.00086 0.00125 0.00039 -2.98854 D4 -3.13316 0.00002 -0.00049 0.00102 0.00053 -3.13263 D5 -1.02685 0.00001 -0.00067 0.00109 0.00042 -1.02643 D6 1.19441 0.00001 -0.00067 0.00121 0.00054 1.19495 D7 1.05993 0.00001 -0.00060 0.00101 0.00041 1.06034 D8 -3.11694 0.00001 -0.00078 0.00108 0.00029 -3.11664 D9 -0.89568 0.00001 -0.00079 0.00120 0.00041 -0.89527 D10 1.02806 -0.00001 -0.00023 -0.00014 -0.00037 1.02769 D11 -1.11600 0.00002 -0.00003 -0.00005 -0.00008 -1.11608 D12 3.10883 0.00001 0.00010 -0.00019 -0.00009 3.10874 D13 -3.12347 -0.00001 -0.00034 -0.00007 -0.00041 -3.12388 D14 1.01565 0.00001 -0.00015 0.00003 -0.00013 1.01553 D15 -1.04270 0.00000 -0.00002 -0.00012 -0.00014 -1.04283 D16 -1.19186 -0.00002 -0.00032 -0.00020 -0.00051 -1.19237 D17 2.94726 0.00001 -0.00012 -0.00010 -0.00023 2.94704 D18 0.88891 0.00000 0.00001 -0.00024 -0.00024 0.88868 D19 -1.07549 0.00002 -0.00015 0.00025 0.00010 -1.07538 D20 -3.12945 0.00001 -0.00033 0.00034 0.00001 -3.12944 D21 1.15019 0.00000 -0.00031 0.00039 0.00008 1.15027 D22 -0.44694 -0.00003 -0.00807 -0.00059 -0.00866 -0.45560 D23 2.90302 -0.00002 -0.00600 -0.00115 -0.00715 2.89586 D24 -2.59279 0.00000 -0.00790 -0.00046 -0.00836 -2.60115 D25 0.75717 0.00001 -0.00583 -0.00102 -0.00685 0.75032 D26 1.68064 -0.00002 -0.00828 -0.00042 -0.00870 1.67194 D27 -1.25259 0.00000 -0.00621 -0.00098 -0.00719 -1.25978 D28 -1.34720 -0.00002 -0.00014 -0.00001 -0.00015 -1.34734 D29 0.76252 -0.00001 0.00009 -0.00008 0.00001 0.76253 D30 2.80416 0.00002 0.00034 -0.00012 0.00022 2.80438 D31 1.37848 -0.00002 -0.01577 -0.00363 -0.01940 1.35908 D32 -0.68928 -0.00001 -0.01510 -0.00347 -0.01857 -0.70785 D33 -2.81517 -0.00002 -0.01508 -0.00335 -0.01843 -2.83359 D34 -1.55235 0.00000 -0.01360 -0.00418 -0.01779 -1.57014 D35 2.66307 0.00000 -0.01293 -0.00403 -0.01696 2.64612 D36 0.53719 0.00000 -0.01291 -0.00390 -0.01681 0.52037 D37 -1.55098 -0.00001 -0.00053 0.00017 -0.00036 -1.55134 D38 1.74635 0.00000 0.00166 -0.00046 0.00121 1.74755 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.049370 0.001800 NO RMS Displacement 0.008665 0.001200 NO Predicted change in Energy=-4.178749D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.182409 2.748123 -0.125282 2 6 0 -0.723587 2.173783 0.064084 3 1 0 -0.872212 2.106627 1.140418 4 1 0 -1.570007 2.703002 -0.369873 5 6 0 -0.615622 0.789483 -0.549205 6 1 0 -0.457319 0.860924 -1.628972 7 6 0 0.537378 -0.026440 0.042931 8 1 0 0.404590 -0.135918 1.124965 9 6 0 1.861207 0.579341 -0.245573 10 1 0 1.960094 1.202132 -1.125765 11 6 0 3.076385 0.141258 0.478631 12 1 0 3.447218 -0.812208 0.083118 13 1 0 2.870200 -0.022391 1.538522 14 1 0 3.883158 0.867332 0.386702 15 8 0 -1.852935 0.085427 -0.494888 16 8 0 -2.237356 -0.091204 0.864552 17 1 0 -1.801946 -0.930443 1.074167 18 8 0 0.600949 -1.351995 -0.516690 19 8 0 -0.410255 -2.176842 0.070060 20 1 0 -1.084923 -2.155670 -0.619160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089291 0.000000 3 H 1.767976 1.088621 0.000000 4 H 1.769978 1.088494 1.767360 0.000000 5 C 2.157043 1.517915 2.157669 2.145825 0.000000 6 H 2.496368 2.158920 3.064871 2.493322 1.093645 7 C 2.802231 2.536033 2.782337 3.472944 1.531590 8 H 3.151218 2.780822 2.580595 3.767366 2.167959 9 C 2.745259 3.052751 3.424201 4.037155 2.504204 10 H 2.559535 3.092246 3.738402 3.909680 2.671519 11 C 3.941517 4.329295 4.460051 5.373216 3.886845 12 H 4.835118 5.129533 5.319300 6.142837 4.412700 13 H 4.203358 4.462337 4.323986 5.548440 4.143514 14 H 4.182708 4.799270 4.971668 5.803370 4.595760 15 O 3.371822 2.439079 2.778722 2.635788 1.424636 16 O 3.859638 2.839438 2.601958 3.126779 2.324723 17 H 4.348355 3.437928 3.176884 3.916755 2.645912 18 O 4.139969 3.810880 4.108318 4.601914 2.463135 19 O 4.964342 4.361897 4.439277 5.035022 3.037227 20 H 5.088932 4.397903 4.616118 4.889187 2.983130 6 7 8 9 10 6 H 0.000000 7 C 2.138246 0.000000 8 H 3.052990 1.095635 0.000000 9 C 2.714525 1.484159 2.124077 0.000000 10 H 2.492694 2.213449 3.045612 1.082767 0.000000 11 C 4.176958 2.581572 2.762800 1.480894 2.223881 12 H 4.579960 3.014335 3.286396 2.135387 2.780378 13 H 4.678210 2.771077 2.502629 2.136151 3.070207 14 H 4.785679 3.480122 3.694858 2.137989 2.469377 15 O 1.958389 2.452623 2.787353 3.755125 4.022962 16 O 3.208230 2.894547 2.655126 4.298863 4.822101 17 H 3.510553 2.711662 2.345774 4.176105 4.851858 18 O 2.693346 1.440247 2.052421 2.322028 2.956655 19 O 3.480941 2.350101 2.437656 3.585486 4.297210 20 H 3.242445 2.757507 3.056145 4.037269 4.561098 11 12 13 14 15 11 C 0.000000 12 H 1.096834 0.000000 13 H 1.092091 1.753556 0.000000 14 H 1.089273 1.761551 1.773240 0.000000 15 O 5.024844 5.406613 5.143383 5.855881 0.000000 16 O 5.332806 5.783153 5.152291 6.213519 1.423746 17 H 5.030043 5.343209 4.782169 6.002084 1.869900 18 O 3.057492 2.958443 3.337850 4.063794 2.843977 19 O 4.206802 4.091760 4.190397 5.272633 2.741962 20 H 4.878270 4.778953 4.984925 5.901875 2.372299 16 17 18 19 20 16 O 0.000000 17 H 0.968423 0.000000 18 O 3.399029 2.912463 0.000000 19 O 2.884337 2.120978 1.430798 0.000000 20 H 2.791330 2.209675 1.870444 0.964702 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 0.127195 2.749460 -0.117601 2 6 0 -0.768204 2.159562 0.074323 3 1 0 -0.911876 2.088800 1.151099 4 1 0 -1.625046 2.674706 -0.356105 5 6 0 -0.638811 0.777922 -0.540814 6 1 0 -0.485547 0.853139 -1.621052 7 6 0 0.530009 -0.018814 0.046414 8 1 0 0.402914 -0.131628 1.128789 9 6 0 1.842294 0.609746 -0.246076 10 1 0 1.927451 1.235017 -1.125944 11 6 0 3.067305 0.191723 0.473404 12 1 0 3.452947 -0.754883 0.075581 13 1 0 2.867669 0.023515 1.533835 14 1 0 3.861252 0.931541 0.379426 15 8 0 -1.863740 0.052814 -0.482917 16 8 0 -2.240310 -0.131714 0.877670 17 1 0 -1.789920 -0.963616 1.084867 18 8 0 0.614204 -1.342528 -0.514838 19 8 0 -0.380720 -2.185090 0.074569 20 1 0 -1.058071 -2.174734 -0.612263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1047401 1.2687008 0.8988685 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 510.3499648092 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 = 510.3379916484 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000591 -0.000069 0.000831 Ang= 0.12 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) = -497.838739699 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.000003522 0.000000197 -0.000027822 2 6 0.000025764 -0.000043648 0.000013089 3 1 0.000012585 0.000023861 -0.000001991 4 1 -0.000013699 -0.000012830 -0.000002250 5 6 0.000003656 0.000066404 -0.000023486 6 1 0.000018577 0.000008598 0.000001183 7 6 -0.000018345 -0.000150481 0.000003301 8 1 -0.000002771 0.000016807 0.000004795 9 6 -0.000011326 0.000034889 0.000003240 10 1 0.000005025 -0.000008183 -0.000009725 11 6 -0.000001177 -0.000003826 0.000004336 12 1 -0.000007533 -0.000005334 0.000004735 13 1 -0.000001500 0.000007795 0.000008230 14 1 0.000000100 -0.000000882 0.000001842 15 8 -0.000007624 -0.000032560 -0.000065214 16 8 -0.000027642 0.000029369 0.000053343 17 1 0.000014137 -0.000010432 0.000000572 18 8 0.000019305 0.000082556 -0.000000502 19 8 -0.000012906 -0.000015827 0.000039623 20 1 0.000001854 0.000013525 -0.000007300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150481 RMS 0.000030195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081095 RMS 0.000016413 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= -2.07D-06 DEPred=-4.18D-08 R= 4.95D+01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 5.0454D-01 1.4463D-01 Trust test= 4.95D+01 RLast= 4.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00033 0.00126 0.00440 0.00482 0.00954 Eigenvalues --- 0.01318 0.01964 0.02571 0.04044 0.04608 Eigenvalues --- 0.04785 0.05391 0.05654 0.05726 0.07138 Eigenvalues --- 0.07271 0.07346 0.07691 0.09102 0.15652 Eigenvalues --- 0.15874 0.15986 0.16000 0.16007 0.16053 Eigenvalues --- 0.16183 0.17463 0.18039 0.18634 0.19447 Eigenvalues --- 0.20569 0.21750 0.24957 0.28536 0.30680 Eigenvalues --- 0.31189 0.33337 0.33493 0.33794 0.33933 Eigenvalues --- 0.34021 0.34182 0.34256 0.34309 0.34488 Eigenvalues --- 0.34905 0.35660 0.36688 0.38156 0.39222 Eigenvalues --- 0.47572 0.51865 0.52064 0.54155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.79399034D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78972 -0.78989 -0.51557 0.40236 0.11338 Iteration 1 RMS(Cart)= 0.00573108 RMS(Int)= 0.00003154 Iteration 2 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00001 0.00003 0.00000 0.00003 2.05849 R2 2.05719 0.00000 0.00002 -0.00001 0.00001 2.05720 R3 2.05696 0.00000 0.00002 0.00000 0.00002 2.05698 R4 2.86844 -0.00003 -0.00015 0.00003 -0.00012 2.86832 R5 2.06669 0.00000 -0.00004 0.00004 0.00000 2.06669 R6 2.89428 0.00000 0.00019 -0.00007 0.00012 2.89440 R7 2.69217 0.00003 0.00017 -0.00003 0.00014 2.69231 R8 2.07045 0.00000 -0.00007 0.00003 -0.00004 2.07041 R9 2.80465 0.00000 0.00017 -0.00003 0.00014 2.80480 R10 2.72167 -0.00008 -0.00041 -0.00001 -0.00042 2.72126 R11 2.04613 0.00001 0.00005 -0.00003 0.00002 2.04616 R12 2.79848 0.00000 0.00000 0.00002 0.00002 2.79850 R13 2.07272 0.00000 0.00005 -0.00002 0.00002 2.07274 R14 2.06375 0.00000 0.00012 0.00005 0.00017 2.06393 R15 2.05843 0.00000 -0.00012 -0.00003 -0.00015 2.05828 R16 2.69049 0.00005 0.00008 0.00009 0.00017 2.69066 R17 1.83005 0.00002 0.00007 -0.00002 0.00006 1.83011 R18 2.70382 0.00002 -0.00002 0.00008 0.00006 2.70388 R19 1.82302 0.00001 0.00000 0.00002 0.00002 1.82304 A1 1.89437 0.00000 -0.00002 0.00002 0.00001 1.89438 A2 1.89769 0.00001 0.00004 -0.00002 0.00002 1.89771 A3 1.92992 -0.00002 -0.00030 0.00002 -0.00028 1.92964 A4 1.89442 -0.00001 -0.00007 0.00000 -0.00007 1.89436 A5 1.93149 0.00004 0.00029 0.00010 0.00039 1.93189 A6 1.91519 -0.00002 0.00005 -0.00013 -0.00008 1.91511 A7 1.92797 -0.00001 0.00006 -0.00015 -0.00009 1.92788 A8 1.96403 -0.00002 -0.00023 -0.00001 -0.00024 1.96379 A9 1.95360 0.00002 0.00019 0.00008 0.00028 1.95387 A10 1.88340 0.00001 0.00005 0.00004 0.00009 1.88349 A11 1.76771 0.00000 -0.00005 0.00014 0.00009 1.76780 A12 1.95607 -0.00001 0.00000 -0.00010 -0.00010 1.95597 A13 1.92177 0.00000 -0.00012 0.00002 -0.00010 1.92167 A14 1.95940 -0.00003 -0.00046 0.00003 -0.00043 1.95897 A15 1.95337 0.00001 0.00017 -0.00004 0.00013 1.95350 A16 1.91863 0.00001 -0.00005 -0.00001 -0.00006 1.91857 A17 1.87247 0.00001 0.00024 0.00006 0.00030 1.87278 A18 1.83460 0.00001 0.00027 -0.00007 0.00020 1.83481 A19 2.06491 0.00001 -0.00023 0.00004 -0.00019 2.06472 A20 2.11311 -0.00002 -0.00024 -0.00008 -0.00031 2.11280 A21 2.08604 0.00001 0.00010 0.00020 0.00030 2.08635 A22 1.93718 -0.00001 -0.00027 0.00004 -0.00023 1.93695 A23 1.94338 0.00000 -0.00003 -0.00007 -0.00010 1.94327 A24 1.94905 0.00000 0.00021 0.00003 0.00024 1.94929 A25 1.85827 0.00000 -0.00016 -0.00007 -0.00023 1.85804 A26 1.87402 0.00000 0.00037 0.00013 0.00050 1.87452 A27 1.89824 0.00000 -0.00013 -0.00005 -0.00018 1.89807 A28 1.90945 -0.00004 -0.00019 0.00011 -0.00008 1.90937 A29 1.76480 -0.00001 0.00001 -0.00001 0.00000 1.76480 A30 1.91776 -0.00003 -0.00008 -0.00010 -0.00017 1.91759 A31 1.76056 -0.00003 0.00005 -0.00011 -0.00006 1.76050 D1 -1.03294 0.00002 0.00296 0.00114 0.00410 -1.02884 D2 1.07327 0.00002 0.00290 0.00109 0.00399 1.07726 D3 -2.98854 0.00001 0.00287 0.00102 0.00389 -2.98465 D4 -3.13263 0.00001 0.00298 0.00103 0.00401 -3.12862 D5 -1.02643 0.00001 0.00293 0.00098 0.00391 -1.02252 D6 1.19495 0.00000 0.00290 0.00091 0.00380 1.19875 D7 1.06034 0.00001 0.00285 0.00105 0.00390 1.06424 D8 -3.11664 0.00001 0.00279 0.00100 0.00379 -3.11285 D9 -0.89527 0.00000 0.00276 0.00093 0.00369 -0.89158 D10 1.02769 0.00000 -0.00041 0.00075 0.00035 1.02804 D11 -1.11608 0.00001 0.00007 0.00072 0.00080 -1.11528 D12 3.10874 0.00001 -0.00008 0.00082 0.00074 3.10949 D13 -3.12388 -0.00001 -0.00045 0.00059 0.00014 -3.12374 D14 1.01553 0.00000 0.00003 0.00056 0.00059 1.01612 D15 -1.04283 0.00000 -0.00012 0.00066 0.00054 -1.04229 D16 -1.19237 -0.00001 -0.00048 0.00073 0.00025 -1.19212 D17 2.94704 0.00001 0.00000 0.00070 0.00070 2.94774 D18 0.88868 0.00001 -0.00015 0.00080 0.00065 0.88932 D19 -1.07538 0.00002 0.00046 -0.00046 0.00000 -1.07538 D20 -3.12944 0.00001 0.00034 -0.00040 -0.00007 -3.12950 D21 1.15027 0.00000 0.00031 -0.00049 -0.00018 1.15009 D22 -0.45560 -0.00001 -0.00633 0.00041 -0.00593 -0.46153 D23 2.89586 -0.00001 -0.00438 -0.00050 -0.00488 2.89098 D24 -2.60115 0.00000 -0.00582 0.00036 -0.00546 -2.60660 D25 0.75032 0.00001 -0.00386 -0.00055 -0.00441 0.74591 D26 1.67194 -0.00001 -0.00622 0.00033 -0.00589 1.66605 D27 -1.25978 -0.00001 -0.00426 -0.00058 -0.00484 -1.26462 D28 -1.34734 -0.00001 -0.00021 0.00014 -0.00007 -1.34741 D29 0.76253 0.00000 -0.00010 0.00019 0.00009 0.76262 D30 2.80438 0.00001 0.00008 0.00017 0.00025 2.80464 D31 1.35908 -0.00001 -0.00987 -0.00235 -0.01222 1.34686 D32 -0.70785 -0.00001 -0.00947 -0.00224 -0.01171 -0.71956 D33 -2.83359 0.00000 -0.00944 -0.00215 -0.01158 -2.84518 D34 -1.57014 0.00000 -0.00785 -0.00325 -0.01110 -1.58124 D35 2.64612 0.00000 -0.00745 -0.00314 -0.01059 2.63552 D36 0.52037 0.00000 -0.00742 -0.00305 -0.01046 0.50991 D37 -1.55134 0.00001 -0.00049 0.00045 -0.00005 -1.55138 D38 1.74755 -0.00001 0.00078 -0.00134 -0.00056 1.74699 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.031198 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-2.863045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.182585 2.748228 -0.127172 2 6 0 -0.722169 2.173130 0.065892 3 1 0 -0.866011 2.105315 1.142839 4 1 0 -1.570903 2.701982 -0.364003 5 6 0 -0.615713 0.789530 -0.549077 6 1 0 -0.458155 0.862220 -1.628870 7 6 0 0.537332 -0.027664 0.041379 8 1 0 0.405026 -0.138415 1.123322 9 6 0 1.860993 0.578772 -0.246906 10 1 0 1.960533 1.198413 -1.129259 11 6 0 3.075349 0.143684 0.480496 12 1 0 3.440322 -0.816649 0.096274 13 1 0 2.870180 -0.005882 1.542757 14 1 0 3.885539 0.864469 0.378472 15 8 0 -1.853347 0.085899 -0.494599 16 8 0 -2.236643 -0.092195 0.865059 17 1 0 -1.801428 -0.931918 1.073276 18 8 0 0.600493 -1.352183 -0.520172 19 8 0 -0.410704 -2.177595 0.065874 20 1 0 -1.085851 -2.154820 -0.622839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089308 0.000000 3 H 1.767998 1.088625 0.000000 4 H 1.770014 1.088505 1.767330 0.000000 5 C 2.156799 1.517851 2.157898 2.145720 0.000000 6 H 2.494529 2.158798 3.064964 2.494559 1.093646 7 C 2.803539 2.535831 2.780681 3.472745 1.531652 8 H 3.153715 2.780641 2.578806 3.766203 2.167927 9 C 2.745528 3.051646 3.420274 4.037282 2.503957 10 H 2.562656 3.094406 3.738215 3.913742 2.672235 11 C 3.939669 4.325701 4.452080 5.370822 3.886010 12 H 4.834369 5.125040 5.308265 6.140439 4.409955 13 H 4.194872 4.453560 4.310013 5.539990 4.142451 14 H 4.185223 4.800132 4.970028 5.805212 4.596437 15 O 3.371649 2.439313 2.781021 2.634524 1.424711 16 O 3.860724 2.839718 2.604774 3.124296 2.324787 17 H 4.349811 3.438160 3.178778 3.914606 2.646003 18 O 4.140346 3.810608 4.107375 4.601695 2.463113 19 O 4.965177 4.361859 4.439648 5.033997 3.037107 20 H 5.088663 4.397472 4.616784 4.887821 2.982560 6 7 8 9 10 6 H 0.000000 7 C 2.138368 0.000000 8 H 3.053016 1.095614 0.000000 9 C 2.714519 1.484235 2.124081 0.000000 10 H 2.492527 2.213405 3.046446 1.082779 0.000000 11 C 4.177483 2.581417 2.761056 1.480904 2.224091 12 H 4.581795 3.008797 3.275340 2.135241 2.784274 13 H 4.678743 2.774309 2.504092 2.136158 3.068787 14 H 4.785091 3.481382 3.697911 2.138108 2.467877 15 O 1.958522 2.452655 2.787155 3.755077 4.023203 16 O 3.208366 2.894400 2.654666 4.298521 4.822786 17 H 3.510685 2.711510 2.345334 4.175930 4.851992 18 O 2.693237 1.440027 2.052440 2.322095 2.954021 19 O 3.480643 2.349803 2.437594 3.585526 4.295176 20 H 3.241701 2.756936 3.055761 4.037046 4.558628 11 12 13 14 15 11 C 0.000000 12 H 1.096846 0.000000 13 H 1.092182 1.753487 0.000000 14 H 1.089196 1.761820 1.773139 0.000000 15 O 5.024559 5.402467 5.144993 5.856896 0.000000 16 O 5.331115 5.774408 5.152317 6.215552 1.423834 17 H 5.029042 5.333269 4.785591 6.004278 1.869995 18 O 3.060043 2.954899 3.349579 4.063574 2.844304 19 O 4.208659 4.084544 4.202585 5.273478 2.742034 20 H 4.880169 4.774313 4.995790 5.901986 2.371986 16 17 18 19 20 16 O 0.000000 17 H 0.968453 0.000000 18 O 3.399378 2.912889 0.000000 19 O 2.884725 2.121481 1.430829 0.000000 20 H 2.791520 2.210055 1.870433 0.964710 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 0.130938 2.749338 -0.123540 2 6 0 -0.763934 2.160180 0.073153 3 1 0 -0.902800 2.090833 1.150656 4 1 0 -1.622447 2.675296 -0.353993 5 6 0 -0.637897 0.778014 -0.541342 6 1 0 -0.485404 0.852450 -1.621743 7 6 0 0.530013 -0.020502 0.045442 8 1 0 0.403376 -0.132594 1.127924 9 6 0 1.842898 0.606531 -0.248008 10 1 0 1.929471 1.227067 -1.131099 11 6 0 3.066581 0.191131 0.475261 12 1 0 3.445260 -0.763589 0.090314 13 1 0 2.867633 0.039066 1.538350 14 1 0 3.864933 0.924529 0.369859 15 8 0 -1.864079 0.054998 -0.481948 16 8 0 -2.239608 -0.128198 0.879198 17 1 0 -1.790459 -0.960815 1.086358 18 8 0 0.612021 -1.344240 -0.515515 19 8 0 -0.383914 -2.185094 0.074697 20 1 0 -1.061818 -2.173430 -0.611580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1036361 1.2689758 0.8991177 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 510.3498403455 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 = 510.3378652433 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000428 -0.000082 0.000615 Ang= 0.09 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) = -497.838740811 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 -0.000006617 0.000000313 -0.000012720 2 6 0.000006217 -0.000003881 0.000005840 3 1 0.000004074 0.000010552 -0.000001863 4 1 -0.000003756 -0.000007417 -0.000006795 5 6 -0.000007999 -0.000021311 0.000013162 6 1 0.000006680 -0.000002533 0.000000115 7 6 -0.000010209 0.000002875 -0.000000037 8 1 -0.000003277 0.000007209 -0.000002040 9 6 0.000006944 -0.000008212 -0.000009422 10 1 0.000001334 -0.000005854 0.000004586 11 6 -0.000002194 -0.000007062 0.000001397 12 1 -0.000000603 0.000003122 0.000007551 13 1 -0.000003084 0.000004784 0.000003274 14 1 -0.000000364 -0.000000654 0.000002659 15 8 0.000008441 -0.000002687 -0.000023844 16 8 0.000001660 0.000017895 0.000011885 17 1 0.000000159 0.000014887 -0.000009480 18 8 0.000013840 0.000016727 -0.000003863 19 8 -0.000016276 -0.000016510 0.000015235 20 1 0.000005031 -0.000002245 0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023844 RMS 0.000008781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046006 RMS 0.000008519 Search for a local minimum. Step number 19 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 19 DE= -1.11D-06 DEPred=-2.86D-07 R= 3.89D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.0454D-01 9.8310D-02 Trust test= 3.89D+00 RLast= 3.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00034 0.00142 0.00240 0.00500 0.00974 Eigenvalues --- 0.01321 0.01941 0.02556 0.04064 0.04618 Eigenvalues --- 0.04762 0.05398 0.05641 0.05716 0.07139 Eigenvalues --- 0.07231 0.07280 0.07689 0.09063 0.15640 Eigenvalues --- 0.15726 0.15997 0.16000 0.16008 0.16074 Eigenvalues --- 0.16182 0.17274 0.17983 0.18626 0.19855 Eigenvalues --- 0.20594 0.21728 0.24308 0.28348 0.30671 Eigenvalues --- 0.31459 0.33360 0.33507 0.33771 0.33932 Eigenvalues --- 0.34028 0.34195 0.34258 0.34309 0.34583 Eigenvalues --- 0.34732 0.34957 0.36350 0.38072 0.39093 Eigenvalues --- 0.48087 0.52292 0.52759 0.54402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.33484207D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95189 0.38720 -0.91978 0.58988 -0.00920 Iteration 1 RMS(Cart)= 0.00082322 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 -0.00001 0.00000 -0.00002 -0.00002 2.05848 R2 2.05720 0.00000 0.00000 0.00001 0.00001 2.05721 R3 2.05698 0.00000 0.00001 -0.00001 0.00000 2.05698 R4 2.86832 0.00000 -0.00004 0.00003 -0.00001 2.86831 R5 2.06669 0.00000 -0.00002 0.00001 0.00000 2.06669 R6 2.89440 -0.00001 0.00003 -0.00005 -0.00002 2.89439 R7 2.69231 -0.00002 0.00004 -0.00008 -0.00004 2.69228 R8 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R9 2.80480 0.00000 0.00005 -0.00002 0.00003 2.80482 R10 2.72126 0.00000 -0.00018 0.00006 -0.00012 2.72114 R11 2.04616 -0.00001 0.00001 -0.00002 -0.00001 2.04615 R12 2.79850 0.00000 0.00000 0.00000 0.00000 2.79850 R13 2.07274 0.00000 0.00000 -0.00002 -0.00001 2.07273 R14 2.06393 0.00000 -0.00002 0.00001 -0.00001 2.06392 R15 2.05828 0.00000 0.00002 -0.00001 0.00001 2.05829 R16 2.69066 0.00000 0.00002 0.00003 0.00005 2.69070 R17 1.83011 -0.00001 0.00001 -0.00002 -0.00001 1.83010 R18 2.70388 0.00002 0.00003 0.00005 0.00008 2.70396 R19 1.82304 0.00000 0.00000 -0.00001 -0.00001 1.82303 A1 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A2 1.89771 0.00000 -0.00001 -0.00001 -0.00002 1.89769 A3 1.92964 0.00000 -0.00006 0.00003 -0.00003 1.92961 A4 1.89436 0.00000 -0.00003 0.00000 -0.00004 1.89432 A5 1.93189 0.00001 0.00016 0.00004 0.00020 1.93209 A6 1.91511 -0.00001 -0.00005 -0.00008 -0.00013 1.91498 A7 1.92788 0.00000 -0.00001 0.00001 0.00000 1.92788 A8 1.96379 0.00000 -0.00005 0.00002 -0.00003 1.96376 A9 1.95387 -0.00002 0.00008 -0.00010 -0.00002 1.95385 A10 1.88349 -0.00001 0.00002 0.00001 0.00003 1.88353 A11 1.76780 0.00000 -0.00004 0.00006 0.00002 1.76782 A12 1.95597 0.00001 0.00000 0.00000 0.00000 1.95597 A13 1.92167 -0.00001 -0.00010 0.00002 -0.00008 1.92159 A14 1.95897 0.00001 -0.00008 0.00007 -0.00001 1.95895 A15 1.95350 0.00001 0.00009 -0.00003 0.00007 1.95357 A16 1.91857 0.00000 -0.00004 0.00002 -0.00003 1.91854 A17 1.87278 0.00000 0.00007 -0.00001 0.00005 1.87283 A18 1.83481 -0.00001 0.00007 -0.00007 0.00000 1.83481 A19 2.06472 0.00000 0.00001 0.00002 0.00003 2.06475 A20 2.11280 0.00000 -0.00002 0.00000 -0.00002 2.11277 A21 2.08635 0.00000 -0.00007 0.00007 0.00000 2.08634 A22 1.93695 0.00000 -0.00003 0.00004 0.00001 1.93696 A23 1.94327 0.00000 0.00002 -0.00003 -0.00001 1.94326 A24 1.94929 0.00000 -0.00001 0.00001 -0.00001 1.94929 A25 1.85804 0.00000 0.00006 -0.00001 0.00004 1.85808 A26 1.87452 0.00000 -0.00004 0.00002 -0.00002 1.87450 A27 1.89807 0.00000 0.00001 -0.00002 -0.00001 1.89806 A28 1.90937 -0.00005 -0.00013 -0.00004 -0.00017 1.90920 A29 1.76480 -0.00002 -0.00014 0.00008 -0.00006 1.76474 A30 1.91759 0.00002 -0.00004 0.00002 -0.00002 1.91757 A31 1.76050 -0.00001 -0.00004 0.00000 -0.00004 1.76047 D1 -1.02884 0.00001 0.00190 0.00042 0.00232 -1.02652 D2 1.07726 0.00000 0.00188 0.00046 0.00234 1.07960 D3 -2.98465 0.00001 0.00191 0.00040 0.00230 -2.98235 D4 -3.12862 0.00000 0.00184 0.00036 0.00219 -3.12642 D5 -1.02252 0.00000 0.00182 0.00039 0.00222 -1.02031 D6 1.19875 0.00001 0.00185 0.00033 0.00218 1.20093 D7 1.06424 0.00000 0.00181 0.00039 0.00220 1.06643 D8 -3.11285 0.00000 0.00180 0.00042 0.00222 -3.11063 D9 -0.89158 0.00001 0.00182 0.00036 0.00218 -0.88939 D10 1.02804 0.00000 -0.00013 -0.00028 -0.00042 1.02762 D11 -1.11528 -0.00001 0.00005 -0.00037 -0.00032 -1.11560 D12 3.10949 0.00000 -0.00005 -0.00031 -0.00036 3.10913 D13 -3.12374 0.00000 -0.00016 -0.00025 -0.00041 -3.12415 D14 1.01612 0.00000 0.00002 -0.00033 -0.00031 1.01581 D15 -1.04229 0.00000 -0.00008 -0.00027 -0.00035 -1.04265 D16 -1.19212 0.00000 -0.00020 -0.00017 -0.00037 -1.19250 D17 2.94774 0.00000 -0.00002 -0.00026 -0.00027 2.94747 D18 0.88932 0.00001 -0.00012 -0.00019 -0.00031 0.88901 D19 -1.07538 0.00001 0.00032 0.00031 0.00063 -1.07475 D20 -3.12950 0.00001 0.00032 0.00031 0.00063 -3.12887 D21 1.15009 0.00001 0.00032 0.00026 0.00058 1.15067 D22 -0.46153 0.00000 -0.00029 0.00019 -0.00010 -0.46164 D23 2.89098 0.00000 0.00017 -0.00027 -0.00010 2.89088 D24 -2.60660 0.00000 -0.00008 0.00010 0.00003 -2.60658 D25 0.74591 0.00000 0.00038 -0.00035 0.00003 0.74594 D26 1.66605 0.00000 -0.00018 0.00015 -0.00003 1.66603 D27 -1.26462 0.00000 0.00028 -0.00031 -0.00002 -1.26464 D28 -1.34741 0.00000 -0.00010 -0.00002 -0.00011 -1.34753 D29 0.76262 0.00000 -0.00011 -0.00002 -0.00013 0.76248 D30 2.80464 0.00000 -0.00010 -0.00004 -0.00014 2.80450 D31 1.34686 0.00000 0.00122 -0.00054 0.00067 1.34753 D32 -0.71956 0.00000 0.00116 -0.00053 0.00062 -0.71894 D33 -2.84518 0.00000 0.00114 -0.00049 0.00065 -2.84453 D34 -1.58124 0.00000 0.00167 -0.00100 0.00067 -1.58057 D35 2.63552 0.00000 0.00161 -0.00099 0.00062 2.63615 D36 0.50991 0.00000 0.00159 -0.00095 0.00064 0.51055 D37 -1.55138 0.00001 -0.00012 0.00005 -0.00007 -1.55145 D38 1.74699 0.00001 0.00021 -0.00002 0.00019 1.74718 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003727 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-5.063112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.181612 2.748969 -0.128761 2 6 0 -0.722209 2.173001 0.066026 3 1 0 -0.864039 2.105196 1.143246 4 1 0 -1.572246 2.700981 -0.362369 5 6 0 -0.615582 0.789546 -0.549230 6 1 0 -0.457828 0.862482 -1.628976 7 6 0 0.537372 -0.027706 0.041301 8 1 0 0.404992 -0.138281 1.123250 9 6 0 1.861094 0.578647 -0.246955 10 1 0 1.960760 1.198177 -1.129365 11 6 0 3.075354 0.143573 0.480615 12 1 0 3.440703 -0.816488 0.096092 13 1 0 2.869913 -0.006457 1.542753 14 1 0 3.885386 0.864617 0.379116 15 8 0 -1.853186 0.085877 -0.495110 16 8 0 -2.236927 -0.091671 0.864521 17 1 0 -1.801775 -0.931315 1.073160 18 8 0 0.600505 -1.352228 -0.520087 19 8 0 -0.410691 -2.177584 0.066141 20 1 0 -1.085784 -2.155014 -0.622625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.768002 1.088631 0.000000 4 H 1.769998 1.088508 1.767313 0.000000 5 C 2.156769 1.517846 2.158041 2.145626 0.000000 6 H 2.493664 2.158793 3.065055 2.495256 1.093644 7 C 2.804534 2.535797 2.779839 3.472632 1.531643 8 H 3.154939 2.780347 2.577601 3.765361 2.167861 9 C 2.746803 3.051782 3.418970 4.038000 2.503951 10 H 2.563500 3.094764 3.737237 3.915206 2.672279 11 C 3.941214 4.325731 4.450378 5.371326 3.885983 12 H 4.835775 5.125211 5.306936 6.141045 4.410128 13 H 4.196819 4.453549 4.308258 5.540080 4.142305 14 H 4.186486 4.799982 4.967894 5.805841 4.596322 15 O 3.371450 2.439276 2.782135 2.633500 1.424691 16 O 3.860722 2.839137 2.605520 3.121853 2.324649 17 H 4.350049 3.437522 3.178783 3.912417 2.645859 18 O 4.141065 3.810556 4.106744 4.601546 2.463110 19 O 4.965857 4.361724 4.439357 5.033213 3.037190 20 H 5.089130 4.397515 4.617019 4.887236 2.982770 6 7 8 9 10 6 H 0.000000 7 C 2.138383 0.000000 8 H 3.052987 1.095612 0.000000 9 C 2.714396 1.484249 2.124072 0.000000 10 H 2.492362 2.213432 3.046442 1.082774 0.000000 11 C 4.177389 2.581412 2.761024 1.480903 2.224083 12 H 4.581849 3.009072 3.275754 2.135240 2.784035 13 H 4.678545 2.774087 2.503837 2.136145 3.068863 14 H 4.784971 3.481316 3.697660 2.138107 2.467988 15 O 1.958518 2.452632 2.787239 3.755034 4.023142 16 O 3.208290 2.894566 2.654966 4.298660 4.822848 17 H 3.510761 2.711614 2.345470 4.176038 4.852064 18 O 2.693444 1.439965 2.052425 2.322060 2.953993 19 O 3.481041 2.349769 2.437534 3.585505 4.295204 20 H 3.242277 2.756968 3.055765 4.037093 4.558739 11 12 13 14 15 11 C 0.000000 12 H 1.096839 0.000000 13 H 1.092177 1.753505 0.000000 14 H 1.089201 1.761806 1.773134 0.000000 15 O 5.024527 5.402688 5.144810 5.856784 0.000000 16 O 5.331327 5.775060 5.152385 6.215530 1.423860 17 H 5.029202 5.333987 4.785451 6.004237 1.869972 18 O 3.060016 2.955236 3.349122 4.063669 2.844181 19 O 4.208571 4.084938 4.201969 5.273445 2.742088 20 H 4.880134 4.774651 4.995268 5.902050 2.372079 16 17 18 19 20 16 O 0.000000 17 H 0.968447 0.000000 18 O 3.399583 2.913169 0.000000 19 O 2.885062 2.121883 1.430872 0.000000 20 H 2.791795 2.210378 1.870442 0.964706 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 0.129504 2.750064 -0.125084 2 6 0 -0.764307 2.159914 0.073405 3 1 0 -0.901062 2.090594 1.151185 4 1 0 -1.624218 2.674003 -0.352169 5 6 0 -0.637938 0.777913 -0.541379 6 1 0 -0.485352 0.852615 -1.621747 7 6 0 0.530053 -0.020479 0.045389 8 1 0 0.403445 -0.132410 1.127889 9 6 0 1.842881 0.606673 -0.248142 10 1 0 1.929412 1.227109 -1.131301 11 6 0 3.066591 0.191480 0.475199 12 1 0 3.445758 -0.762905 0.089924 13 1 0 2.867487 0.038923 1.538183 14 1 0 3.864660 0.925258 0.370253 15 8 0 -1.863973 0.054668 -0.482240 16 8 0 -2.239817 -0.128039 0.878912 17 1 0 -1.790585 -0.960507 1.086463 18 8 0 0.612195 -1.344210 -0.515404 19 8 0 -0.383562 -2.185160 0.075077 20 1 0 -1.061466 -2.173810 -0.611199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1037719 1.2689291 0.8991086 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 510.3498638698 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 = 510.3378882680 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000001 -0.000060 Ang= 0.01 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) = -497.838740853 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 0.000000020 0.000001284 -0.000008125 2 6 0.000009379 0.000010022 -0.000003595 3 1 0.000001456 0.000004478 -0.000008647 4 1 0.000000501 -0.000001769 -0.000008967 5 6 -0.000012068 -0.000023399 0.000002273 6 1 0.000003478 -0.000000768 -0.000002032 7 6 -0.000002660 0.000026962 0.000004289 8 1 -0.000001594 0.000000296 0.000001324 9 6 0.000001093 -0.000009498 -0.000000096 10 1 -0.000000287 -0.000002874 0.000001919 11 6 -0.000002262 0.000000858 0.000002621 12 1 0.000000724 -0.000001070 0.000007425 13 1 -0.000001904 0.000002763 0.000003098 14 1 -0.000000165 -0.000001439 0.000001189 15 8 0.000007696 0.000003204 0.000002185 16 8 -0.000000244 -0.000001800 -0.000003279 17 1 -0.000001779 0.000007840 -0.000001766 18 8 0.000000621 -0.000015421 -0.000001739 19 8 -0.000002152 -0.000000434 0.000008817 20 1 0.000000147 0.000000767 0.000003105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026962 RMS 0.000006594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014171 RMS 0.000003068 Search for a local minimum. Step number 20 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 19 20 DE= -4.17D-08 DEPred=-5.06D-08 R= 8.23D-01 Trust test= 8.23D-01 RLast= 7.08D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00034 0.00139 0.00150 0.00601 0.00977 Eigenvalues --- 0.01350 0.01984 0.02599 0.04070 0.04687 Eigenvalues --- 0.04782 0.05411 0.05605 0.05717 0.07138 Eigenvalues --- 0.07214 0.07277 0.07696 0.09102 0.15651 Eigenvalues --- 0.15689 0.15988 0.16000 0.16010 0.16073 Eigenvalues --- 0.16156 0.17156 0.17984 0.18664 0.20094 Eigenvalues --- 0.20757 0.21750 0.24560 0.28472 0.30713 Eigenvalues --- 0.31681 0.33364 0.33500 0.33790 0.33933 Eigenvalues --- 0.34027 0.34196 0.34262 0.34315 0.34658 Eigenvalues --- 0.34938 0.35735 0.36508 0.38325 0.39054 Eigenvalues --- 0.48207 0.52256 0.53078 0.54507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.86405836D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92053 0.19209 -0.15984 0.00856 0.03867 Iteration 1 RMS(Cart)= 0.00028014 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R2 2.05721 0.00000 0.00000 -0.00001 -0.00001 2.05721 R3 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.86831 0.00001 -0.00001 0.00003 0.00002 2.86833 R5 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R6 2.89439 -0.00001 0.00000 -0.00002 -0.00002 2.89437 R7 2.69228 -0.00001 0.00001 -0.00003 -0.00002 2.69226 R8 2.07041 0.00000 0.00000 0.00000 0.00000 2.07040 R9 2.80482 0.00000 0.00000 -0.00001 -0.00001 2.80482 R10 2.72114 0.00001 -0.00004 0.00005 0.00002 2.72116 R11 2.04615 0.00000 0.00000 -0.00001 -0.00001 2.04614 R12 2.79850 0.00000 0.00000 -0.00001 0.00000 2.79850 R13 2.07273 0.00000 0.00000 0.00000 0.00000 2.07272 R14 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R15 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05829 R16 2.69070 0.00000 0.00002 -0.00002 0.00000 2.69070 R17 1.83010 0.00000 0.00000 -0.00001 0.00000 1.83010 R18 2.70396 0.00000 0.00001 0.00000 0.00001 2.70397 R19 1.82303 0.00000 0.00000 0.00000 0.00000 1.82303 A1 1.89439 0.00000 0.00000 0.00000 0.00001 1.89440 A2 1.89769 0.00000 0.00000 0.00000 -0.00001 1.89768 A3 1.92961 0.00000 -0.00001 0.00002 0.00001 1.92962 A4 1.89432 0.00000 0.00000 0.00000 0.00000 1.89431 A5 1.93209 0.00000 0.00004 0.00000 0.00004 1.93213 A6 1.91498 0.00000 -0.00001 -0.00002 -0.00004 1.91495 A7 1.92788 0.00000 -0.00002 -0.00005 -0.00006 1.92782 A8 1.96376 0.00000 -0.00002 0.00001 -0.00001 1.96376 A9 1.95385 0.00001 0.00003 0.00002 0.00005 1.95390 A10 1.88353 0.00000 0.00001 -0.00001 0.00000 1.88353 A11 1.76782 0.00000 0.00001 -0.00002 0.00000 1.76781 A12 1.95597 0.00000 -0.00002 0.00003 0.00001 1.95598 A13 1.92159 0.00000 -0.00001 0.00000 -0.00001 1.92158 A14 1.95895 0.00000 -0.00002 0.00003 0.00001 1.95896 A15 1.95357 0.00000 0.00001 -0.00001 0.00000 1.95357 A16 1.91854 0.00000 -0.00001 0.00001 0.00000 1.91854 A17 1.87283 0.00000 0.00002 -0.00003 -0.00001 1.87283 A18 1.83481 0.00000 0.00001 -0.00001 0.00000 1.83481 A19 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 A20 2.11277 0.00000 -0.00001 0.00001 0.00000 2.11277 A21 2.08634 0.00000 0.00000 0.00002 0.00003 2.08637 A22 1.93696 0.00000 -0.00001 0.00002 0.00001 1.93697 A23 1.94326 0.00000 0.00000 -0.00001 -0.00001 1.94325 A24 1.94929 0.00000 0.00000 0.00000 0.00000 1.94929 A25 1.85808 0.00000 0.00000 -0.00001 -0.00001 1.85807 A26 1.87450 0.00000 0.00000 0.00001 0.00001 1.87451 A27 1.89806 0.00000 0.00000 0.00000 0.00000 1.89805 A28 1.90920 0.00000 0.00000 0.00000 0.00000 1.90919 A29 1.76474 0.00000 0.00000 -0.00004 -0.00004 1.76470 A30 1.91757 0.00000 -0.00002 0.00001 -0.00001 1.91756 A31 1.76047 -0.00001 -0.00001 -0.00001 -0.00003 1.76044 D1 -1.02652 0.00000 0.00039 0.00017 0.00056 -1.02596 D2 1.07960 0.00000 0.00039 0.00013 0.00051 1.08011 D3 -2.98235 0.00000 0.00037 0.00020 0.00057 -2.98177 D4 -3.12642 0.00000 0.00038 0.00015 0.00052 -3.12590 D5 -1.02031 0.00000 0.00037 0.00011 0.00048 -1.01983 D6 1.20093 0.00000 0.00036 0.00018 0.00054 1.20147 D7 1.06643 0.00000 0.00037 0.00016 0.00053 1.06696 D8 -3.11063 0.00000 0.00036 0.00012 0.00048 -3.11015 D9 -0.88939 0.00000 0.00035 0.00019 0.00054 -0.88885 D10 1.02762 0.00001 0.00009 0.00012 0.00021 1.02783 D11 -1.11560 0.00000 0.00013 0.00009 0.00021 -1.11539 D12 3.10913 0.00000 0.00012 0.00008 0.00020 3.10933 D13 -3.12415 0.00000 0.00007 0.00007 0.00013 -3.12402 D14 1.01581 0.00000 0.00010 0.00003 0.00013 1.01594 D15 -1.04265 0.00000 0.00009 0.00003 0.00012 -1.04252 D16 -1.19250 0.00000 0.00008 0.00005 0.00014 -1.19236 D17 2.94747 0.00000 0.00012 0.00002 0.00014 2.94760 D18 0.88901 0.00000 0.00011 0.00002 0.00012 0.88914 D19 -1.07475 0.00000 -0.00004 -0.00013 -0.00017 -1.07492 D20 -3.12887 0.00000 -0.00004 -0.00008 -0.00012 -3.12899 D21 1.15067 0.00000 -0.00005 -0.00007 -0.00012 1.15055 D22 -0.46164 0.00000 -0.00009 0.00009 -0.00001 -0.46164 D23 2.89088 0.00000 -0.00005 -0.00011 -0.00015 2.89073 D24 -2.60658 0.00000 -0.00005 0.00005 0.00000 -2.60658 D25 0.74594 0.00000 -0.00001 -0.00014 -0.00015 0.74579 D26 1.66603 0.00000 -0.00008 0.00009 0.00000 1.66603 D27 -1.26464 0.00000 -0.00004 -0.00011 -0.00014 -1.26479 D28 -1.34753 0.00000 0.00000 0.00005 0.00006 -1.34747 D29 0.76248 0.00000 0.00001 0.00003 0.00004 0.76253 D30 2.80450 0.00000 0.00002 0.00003 0.00004 2.80454 D31 1.34753 0.00000 -0.00003 -0.00027 -0.00029 1.34723 D32 -0.71894 0.00000 -0.00003 -0.00026 -0.00028 -0.71922 D33 -2.84453 0.00000 -0.00003 -0.00025 -0.00027 -2.84480 D34 -1.58057 0.00000 0.00002 -0.00046 -0.00044 -1.58101 D35 2.63615 0.00000 0.00002 -0.00045 -0.00043 2.63571 D36 0.51055 0.00000 0.00002 -0.00044 -0.00042 0.51014 D37 -1.55145 0.00000 0.00002 -0.00002 -0.00001 -1.55146 D38 1.74718 0.00000 -0.00015 0.00013 -0.00002 1.74716 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-6.609809D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5316 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4247 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4842 -DE/DX = 0.0 ! ! R10 R(7,18) 1.44 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4809 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0968 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0922 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9684 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4309 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9647 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5405 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7297 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5585 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5364 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7004 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7206 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4594 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.5154 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.9475 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.9181 -DE/DX = 0.0 ! ! A11 A(6,5,15) 101.2884 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.0688 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.099 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2398 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.9311 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9243 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.3053 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.1268 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.3014 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0529 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5387 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.9795 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3407 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.686 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.4602 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4008 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7507 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.3889 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1122 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.8687 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.8674 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.8152 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.8564 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -170.8759 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.1309 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.4593 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 68.8085 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.1021 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.2262 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -50.9585 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.8783 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.9193 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 178.1399 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -179.0008 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.2017 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -59.7392 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -68.3249 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 168.8775 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 50.9367 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.5787 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -179.2711 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 65.9286 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -26.4498 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 165.6352 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -149.3459 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 42.7391 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 95.4563 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -72.4587 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -77.2077 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 43.6871 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 160.6858 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 77.2076 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -41.1923 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -162.9796 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -90.5601 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 151.04 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 29.2526 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -88.8917 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 100.1063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.181612 2.748969 -0.128761 2 6 0 -0.722209 2.173001 0.066026 3 1 0 -0.864039 2.105196 1.143246 4 1 0 -1.572246 2.700981 -0.362369 5 6 0 -0.615582 0.789546 -0.549230 6 1 0 -0.457828 0.862482 -1.628976 7 6 0 0.537372 -0.027706 0.041301 8 1 0 0.404992 -0.138281 1.123250 9 6 0 1.861094 0.578647 -0.246955 10 1 0 1.960760 1.198177 -1.129365 11 6 0 3.075354 0.143573 0.480615 12 1 0 3.440703 -0.816488 0.096092 13 1 0 2.869913 -0.006457 1.542753 14 1 0 3.885386 0.864617 0.379116 15 8 0 -1.853186 0.085877 -0.495110 16 8 0 -2.236927 -0.091671 0.864521 17 1 0 -1.801775 -0.931315 1.073160 18 8 0 0.600505 -1.352228 -0.520087 19 8 0 -0.410691 -2.177584 0.066141 20 1 0 -1.085784 -2.155014 -0.622625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.768002 1.088631 0.000000 4 H 1.769998 1.088508 1.767313 0.000000 5 C 2.156769 1.517846 2.158041 2.145626 0.000000 6 H 2.493664 2.158793 3.065055 2.495256 1.093644 7 C 2.804534 2.535797 2.779839 3.472632 1.531643 8 H 3.154939 2.780347 2.577601 3.765361 2.167861 9 C 2.746803 3.051782 3.418970 4.038000 2.503951 10 H 2.563500 3.094764 3.737237 3.915206 2.672279 11 C 3.941214 4.325731 4.450378 5.371326 3.885983 12 H 4.835775 5.125211 5.306936 6.141045 4.410128 13 H 4.196819 4.453549 4.308258 5.540080 4.142305 14 H 4.186486 4.799982 4.967894 5.805841 4.596322 15 O 3.371450 2.439276 2.782135 2.633500 1.424691 16 O 3.860722 2.839137 2.605520 3.121853 2.324649 17 H 4.350049 3.437522 3.178783 3.912417 2.645859 18 O 4.141065 3.810556 4.106744 4.601546 2.463110 19 O 4.965857 4.361724 4.439357 5.033213 3.037190 20 H 5.089130 4.397515 4.617019 4.887236 2.982770 6 7 8 9 10 6 H 0.000000 7 C 2.138383 0.000000 8 H 3.052987 1.095612 0.000000 9 C 2.714396 1.484249 2.124072 0.000000 10 H 2.492362 2.213432 3.046442 1.082774 0.000000 11 C 4.177389 2.581412 2.761024 1.480903 2.224083 12 H 4.581849 3.009072 3.275754 2.135240 2.784035 13 H 4.678545 2.774087 2.503837 2.136145 3.068863 14 H 4.784971 3.481316 3.697660 2.138107 2.467988 15 O 1.958518 2.452632 2.787239 3.755034 4.023142 16 O 3.208290 2.894566 2.654966 4.298660 4.822848 17 H 3.510761 2.711614 2.345470 4.176038 4.852064 18 O 2.693444 1.439965 2.052425 2.322060 2.953993 19 O 3.481041 2.349769 2.437534 3.585505 4.295204 20 H 3.242277 2.756968 3.055765 4.037093 4.558739 11 12 13 14 15 11 C 0.000000 12 H 1.096839 0.000000 13 H 1.092177 1.753505 0.000000 14 H 1.089201 1.761806 1.773134 0.000000 15 O 5.024527 5.402688 5.144810 5.856784 0.000000 16 O 5.331327 5.775060 5.152385 6.215530 1.423860 17 H 5.029202 5.333987 4.785451 6.004237 1.869972 18 O 3.060016 2.955236 3.349122 4.063669 2.844181 19 O 4.208571 4.084938 4.201969 5.273445 2.742088 20 H 4.880134 4.774651 4.995268 5.902050 2.372079 16 17 18 19 20 16 O 0.000000 17 H 0.968447 0.000000 18 O 3.399583 2.913169 0.000000 19 O 2.885062 2.121883 1.430872 0.000000 20 H 2.791795 2.210378 1.870442 0.964706 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 0.129504 2.750064 -0.125084 2 6 0 -0.764307 2.159914 0.073405 3 1 0 -0.901062 2.090594 1.151185 4 1 0 -1.624218 2.674003 -0.352169 5 6 0 -0.637938 0.777913 -0.541379 6 1 0 -0.485352 0.852615 -1.621747 7 6 0 0.530053 -0.020479 0.045389 8 1 0 0.403445 -0.132410 1.127889 9 6 0 1.842881 0.606673 -0.248142 10 1 0 1.929412 1.227109 -1.131301 11 6 0 3.066591 0.191480 0.475199 12 1 0 3.445758 -0.762905 0.089924 13 1 0 2.867487 0.038923 1.538183 14 1 0 3.864660 0.925258 0.370253 15 8 0 -1.863973 0.054668 -0.482240 16 8 0 -2.239817 -0.128039 0.878912 17 1 0 -1.790585 -0.960507 1.086463 18 8 0 0.612195 -1.344210 -0.515404 19 8 0 -0.383562 -2.185160 0.075077 20 1 0 -1.061466 -2.173810 -0.611199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1037719 1.2689291 0.8991086 ********************************************************************** 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 -- -19.32121 -19.31889 -19.31763 -19.30677 -10.35266 Alpha occ. eigenvalues -- -10.35092 -10.31668 -10.29057 -10.28157 -1.24806 Alpha occ. eigenvalues -- -1.23225 -1.03815 -1.01201 -0.90199 -0.85859 Alpha occ. eigenvalues -- -0.79151 -0.72157 -0.68552 -0.64636 -0.61827 Alpha occ. eigenvalues -- -0.59481 -0.58206 -0.56649 -0.53721 -0.51637 Alpha occ. eigenvalues -- -0.50991 -0.50425 -0.48881 -0.48089 -0.47558 Alpha occ. eigenvalues -- -0.44830 -0.43902 -0.40289 -0.39063 -0.38028 Alpha occ. eigenvalues -- -0.35107 -0.30063 Alpha virt. eigenvalues -- 0.02798 0.03479 0.03806 0.03969 0.05194 Alpha virt. eigenvalues -- 0.05441 0.05651 0.06168 0.06594 0.07818 Alpha virt. eigenvalues -- 0.08184 0.09265 0.10163 0.10602 0.11112 Alpha virt. eigenvalues -- 0.11439 0.11453 0.11845 0.11978 0.12336 Alpha virt. eigenvalues -- 0.13058 0.13949 0.14230 0.14764 0.15192 Alpha virt. eigenvalues -- 0.15496 0.15879 0.16263 0.17189 0.18252 Alpha virt. eigenvalues -- 0.18306 0.18534 0.19645 0.20108 0.20632 Alpha virt. eigenvalues -- 0.21196 0.21794 0.22188 0.22354 0.22895 Alpha virt. eigenvalues -- 0.23355 0.23851 0.24177 0.24602 0.25373 Alpha virt. eigenvalues -- 0.25917 0.26514 0.27230 0.27434 0.27933 Alpha virt. eigenvalues -- 0.28455 0.28623 0.29519 0.29705 0.30351 Alpha virt. eigenvalues -- 0.30897 0.31446 0.31673 0.32371 0.32860 Alpha virt. eigenvalues -- 0.33839 0.34025 0.34830 0.35323 0.35519 Alpha virt. eigenvalues -- 0.35667 0.36463 0.37195 0.37307 0.37798 Alpha virt. eigenvalues -- 0.38808 0.39271 0.39785 0.39807 0.40230 Alpha virt. eigenvalues -- 0.40627 0.40931 0.41645 0.42239 0.42896 Alpha virt. eigenvalues -- 0.43403 0.43470 0.44092 0.44255 0.44886 Alpha virt. eigenvalues -- 0.45654 0.46010 0.46253 0.46525 0.47161 Alpha virt. eigenvalues -- 0.47754 0.48297 0.48353 0.49068 0.49509 Alpha virt. eigenvalues -- 0.50402 0.50555 0.51565 0.51721 0.52343 Alpha virt. eigenvalues -- 0.52638 0.53540 0.54299 0.54627 0.54947 Alpha virt. eigenvalues -- 0.55583 0.55813 0.56869 0.57045 0.57688 Alpha virt. eigenvalues -- 0.58497 0.58753 0.60101 0.60441 0.60781 Alpha virt. eigenvalues -- 0.61335 0.62117 0.63054 0.64647 0.64804 Alpha virt. eigenvalues -- 0.65743 0.65993 0.66979 0.67571 0.68615 Alpha virt. eigenvalues -- 0.69558 0.69664 0.70749 0.72108 0.73367 Alpha virt. eigenvalues -- 0.73843 0.74237 0.74571 0.75176 0.76512 Alpha virt. eigenvalues -- 0.77120 0.77584 0.78155 0.78888 0.79467 Alpha virt. eigenvalues -- 0.80744 0.81167 0.82714 0.83070 0.83241 Alpha virt. eigenvalues -- 0.83630 0.84349 0.84925 0.85950 0.86656 Alpha virt. eigenvalues -- 0.87281 0.87560 0.88169 0.88481 0.89411 Alpha virt. eigenvalues -- 0.89544 0.90530 0.90941 0.91614 0.92703 Alpha virt. eigenvalues -- 0.93157 0.93809 0.94476 0.95341 0.95666 Alpha virt. eigenvalues -- 0.96605 0.96967 0.97202 0.97663 0.98249 Alpha virt. eigenvalues -- 0.99315 0.99867 1.00511 1.01197 1.01405 Alpha virt. eigenvalues -- 1.02378 1.03191 1.03628 1.04214 1.04914 Alpha virt. eigenvalues -- 1.05341 1.05919 1.05962 1.07177 1.08698 Alpha virt. eigenvalues -- 1.08751 1.09676 1.10050 1.10458 1.11223 Alpha virt. eigenvalues -- 1.11635 1.12347 1.12895 1.13834 1.14196 Alpha virt. eigenvalues -- 1.15094 1.15277 1.15714 1.16839 1.18240 Alpha virt. eigenvalues -- 1.18865 1.19388 1.20676 1.21364 1.21740 Alpha virt. eigenvalues -- 1.22361 1.22813 1.24037 1.25179 1.25364 Alpha virt. eigenvalues -- 1.26073 1.26585 1.27128 1.28688 1.29588 Alpha virt. eigenvalues -- 1.30067 1.30904 1.31886 1.32370 1.33367 Alpha virt. eigenvalues -- 1.33596 1.34460 1.34889 1.35659 1.36728 Alpha virt. eigenvalues -- 1.37405 1.37990 1.39437 1.40250 1.40373 Alpha virt. eigenvalues -- 1.41030 1.42612 1.44118 1.44311 1.44981 Alpha virt. eigenvalues -- 1.46196 1.46406 1.47176 1.48301 1.49492 Alpha virt. eigenvalues -- 1.49651 1.51175 1.51969 1.53173 1.54177 Alpha virt. eigenvalues -- 1.54426 1.54740 1.55724 1.56131 1.56522 Alpha virt. eigenvalues -- 1.56841 1.58953 1.59339 1.59883 1.60172 Alpha virt. eigenvalues -- 1.60514 1.60998 1.61807 1.62294 1.64319 Alpha virt. eigenvalues -- 1.64706 1.66045 1.66494 1.67162 1.68416 Alpha virt. eigenvalues -- 1.69218 1.69789 1.70494 1.71610 1.71706 Alpha virt. eigenvalues -- 1.72512 1.73755 1.74583 1.75226 1.76190 Alpha virt. eigenvalues -- 1.76382 1.76608 1.77726 1.78510 1.79246 Alpha virt. eigenvalues -- 1.80366 1.81322 1.82899 1.83214 1.84498 Alpha virt. eigenvalues -- 1.84964 1.85886 1.87328 1.89025 1.89778 Alpha virt. eigenvalues -- 1.90239 1.90367 1.91504 1.92411 1.94374 Alpha virt. eigenvalues -- 1.94758 1.95899 1.96163 1.97365 1.99013 Alpha virt. eigenvalues -- 2.00063 2.01678 2.02577 2.03860 2.05341 Alpha virt. eigenvalues -- 2.06319 2.08290 2.09344 2.09657 2.10719 Alpha virt. eigenvalues -- 2.10929 2.12125 2.12662 2.13819 2.15519 Alpha virt. eigenvalues -- 2.16497 2.17328 2.18712 2.19359 2.20534 Alpha virt. eigenvalues -- 2.21196 2.21659 2.23250 2.24206 2.25072 Alpha virt. eigenvalues -- 2.26734 2.28078 2.28573 2.29543 2.29963 Alpha virt. eigenvalues -- 2.31687 2.32575 2.33994 2.35612 2.35921 Alpha virt. eigenvalues -- 2.37018 2.40858 2.41137 2.43038 2.43371 Alpha virt. eigenvalues -- 2.44518 2.45928 2.48999 2.51600 2.52642 Alpha virt. eigenvalues -- 2.53359 2.56427 2.57944 2.58993 2.59940 Alpha virt. eigenvalues -- 2.61122 2.62631 2.63921 2.67767 2.68463 Alpha virt. eigenvalues -- 2.69657 2.71316 2.72689 2.74745 2.77422 Alpha virt. eigenvalues -- 2.77691 2.78883 2.82302 2.82410 2.86017 Alpha virt. eigenvalues -- 2.87186 2.88206 2.89537 2.90129 2.91321 Alpha virt. eigenvalues -- 2.94189 2.95656 2.99167 3.00170 3.01720 Alpha virt. eigenvalues -- 3.02807 3.04588 3.05479 3.08297 3.09630 Alpha virt. eigenvalues -- 3.13240 3.14569 3.15936 3.16608 3.18389 Alpha virt. eigenvalues -- 3.19573 3.20606 3.22579 3.22833 3.24938 Alpha virt. eigenvalues -- 3.25739 3.27911 3.28889 3.31367 3.33126 Alpha virt. eigenvalues -- 3.35169 3.37129 3.37990 3.38355 3.39970 Alpha virt. eigenvalues -- 3.41549 3.42796 3.44217 3.44720 3.46970 Alpha virt. eigenvalues -- 3.47078 3.49019 3.49947 3.50914 3.51442 Alpha virt. eigenvalues -- 3.53280 3.55525 3.56121 3.56356 3.58347 Alpha virt. eigenvalues -- 3.59914 3.61657 3.63629 3.64081 3.66933 Alpha virt. eigenvalues -- 3.67114 3.67840 3.69880 3.71412 3.73249 Alpha virt. eigenvalues -- 3.73552 3.75384 3.76181 3.76615 3.77829 Alpha virt. eigenvalues -- 3.81354 3.81834 3.83306 3.83407 3.85090 Alpha virt. eigenvalues -- 3.85508 3.87307 3.90426 3.91468 3.92882 Alpha virt. eigenvalues -- 3.94085 3.95043 3.95941 3.98221 4.00601 Alpha virt. eigenvalues -- 4.01041 4.02867 4.03865 4.04511 4.05535 Alpha virt. eigenvalues -- 4.07128 4.08643 4.09786 4.11030 4.12307 Alpha virt. eigenvalues -- 4.13249 4.14858 4.14969 4.16864 4.18588 Alpha virt. eigenvalues -- 4.19208 4.20154 4.21245 4.23836 4.24341 Alpha virt. eigenvalues -- 4.25564 4.27018 4.28505 4.31820 4.34217 Alpha virt. eigenvalues -- 4.34902 4.36330 4.36832 4.38794 4.40247 Alpha virt. eigenvalues -- 4.42665 4.43560 4.44853 4.47124 4.47500 Alpha virt. eigenvalues -- 4.49425 4.50281 4.51344 4.52527 4.54320 Alpha virt. eigenvalues -- 4.55540 4.56143 4.58826 4.60207 4.61129 Alpha virt. eigenvalues -- 4.61971 4.63993 4.66438 4.67371 4.69675 Alpha virt. eigenvalues -- 4.71130 4.72260 4.72973 4.74604 4.75396 Alpha virt. eigenvalues -- 4.77370 4.78929 4.80883 4.82093 4.85164 Alpha virt. eigenvalues -- 4.86280 4.88776 4.91077 4.93065 4.93428 Alpha virt. eigenvalues -- 4.94223 4.96434 4.97572 4.99663 5.00541 Alpha virt. eigenvalues -- 5.01455 5.02617 5.04137 5.06009 5.08840 Alpha virt. eigenvalues -- 5.10401 5.11857 5.13788 5.15060 5.15744 Alpha virt. eigenvalues -- 5.17871 5.18448 5.19463 5.21403 5.22790 Alpha virt. eigenvalues -- 5.25197 5.25713 5.27440 5.28466 5.31285 Alpha virt. eigenvalues -- 5.33425 5.36275 5.37961 5.40265 5.43997 Alpha virt. eigenvalues -- 5.45023 5.45461 5.50157 5.51995 5.53405 Alpha virt. eigenvalues -- 5.57501 5.60929 5.61879 5.63590 5.67119 Alpha virt. eigenvalues -- 5.72329 5.76611 5.78429 5.84642 5.87461 Alpha virt. eigenvalues -- 5.88015 5.90831 5.94832 5.97118 5.98573 Alpha virt. eigenvalues -- 5.99609 6.03078 6.04745 6.12865 6.15500 Alpha virt. eigenvalues -- 6.15757 6.27808 6.29244 6.33783 6.36918 Alpha virt. eigenvalues -- 6.40056 6.43812 6.46345 6.48376 6.51274 Alpha virt. eigenvalues -- 6.52717 6.53920 6.55073 6.56108 6.60688 Alpha virt. eigenvalues -- 6.61880 6.64692 6.65473 6.68337 6.72110 Alpha virt. eigenvalues -- 6.75472 6.77653 6.82327 6.82574 6.89775 Alpha virt. eigenvalues -- 6.92027 6.95312 6.96428 6.97423 6.99119 Alpha virt. eigenvalues -- 7.00937 7.03981 7.04708 7.05863 7.08803 Alpha virt. eigenvalues -- 7.10324 7.11421 7.14495 7.15845 7.20333 Alpha virt. eigenvalues -- 7.30112 7.31567 7.33120 7.43598 7.45703 Alpha virt. eigenvalues -- 7.46966 7.61747 7.68952 7.72980 7.75295 Alpha virt. eigenvalues -- 7.82543 7.84870 8.20057 8.24244 8.37202 Alpha virt. eigenvalues -- 8.40372 14.89788 15.35134 15.45933 15.86034 Alpha virt. eigenvalues -- 16.55565 17.08502 17.56114 18.56368 19.61056 Beta occ. eigenvalues -- -19.31984 -19.31834 -19.31764 -19.30675 -10.35342 Beta occ. eigenvalues -- -10.35086 -10.30567 -10.29123 -10.28144 -1.24664 Beta occ. eigenvalues -- -1.23099 -1.03512 -1.01063 -0.88777 -0.85261 Beta occ. eigenvalues -- -0.78908 -0.71461 -0.67283 -0.64176 -0.61667 Beta occ. eigenvalues -- -0.59194 -0.58025 -0.56108 -0.53343 -0.51432 Beta occ. eigenvalues -- -0.50341 -0.49488 -0.48460 -0.48004 -0.47169 Beta occ. eigenvalues -- -0.44284 -0.43825 -0.40061 -0.38965 -0.37972 Beta occ. eigenvalues -- -0.35008 Beta virt. eigenvalues -- -0.01181 0.02982 0.03650 0.03888 0.04141 Beta virt. eigenvalues -- 0.05369 0.05676 0.05940 0.06293 0.06660 Beta virt. eigenvalues -- 0.08003 0.08317 0.09389 0.10476 0.10750 Beta virt. eigenvalues -- 0.11348 0.11479 0.11849 0.11996 0.12266 Beta virt. eigenvalues -- 0.12395 0.13175 0.14044 0.14320 0.14932 Beta virt. eigenvalues -- 0.15380 0.15712 0.15994 0.16493 0.17586 Beta virt. eigenvalues -- 0.18396 0.18422 0.18720 0.19722 0.20202 Beta virt. eigenvalues -- 0.20683 0.21315 0.22011 0.22324 0.22460 Beta virt. eigenvalues -- 0.23171 0.23611 0.24047 0.24344 0.24754 Beta virt. eigenvalues -- 0.25435 0.26058 0.26600 0.27360 0.27641 Beta virt. eigenvalues -- 0.28119 0.28525 0.28714 0.29587 0.29907 Beta virt. eigenvalues -- 0.30491 0.31103 0.31611 0.31709 0.32582 Beta virt. eigenvalues -- 0.33031 0.33894 0.34306 0.34983 0.35490 Beta virt. eigenvalues -- 0.35747 0.36009 0.36583 0.37281 0.37366 Beta virt. eigenvalues -- 0.37942 0.38979 0.39466 0.39856 0.39941 Beta virt. eigenvalues -- 0.40377 0.40872 0.41041 0.41734 0.42700 Beta virt. eigenvalues -- 0.42941 0.43421 0.43626 0.44146 0.44346 Beta virt. eigenvalues -- 0.45038 0.45721 0.46155 0.46462 0.46560 Beta virt. eigenvalues -- 0.47336 0.47810 0.48397 0.48517 0.49198 Beta virt. eigenvalues -- 0.49597 0.50404 0.50637 0.51601 0.51683 Beta virt. eigenvalues -- 0.52388 0.52753 0.53663 0.54456 0.54733 Beta virt. eigenvalues -- 0.55057 0.55781 0.55846 0.56903 0.57140 Beta virt. eigenvalues -- 0.57902 0.58513 0.58788 0.60155 0.60567 Beta virt. eigenvalues -- 0.60902 0.61361 0.62149 0.63093 0.64654 Beta virt. eigenvalues -- 0.64771 0.65867 0.66188 0.67087 0.67598 Beta virt. eigenvalues -- 0.68684 0.69526 0.69878 0.70776 0.72284 Beta virt. eigenvalues -- 0.73499 0.73828 0.74355 0.74595 0.75255 Beta virt. eigenvalues -- 0.76705 0.77320 0.77678 0.78371 0.78881 Beta virt. eigenvalues -- 0.79509 0.80819 0.81160 0.82726 0.83041 Beta virt. eigenvalues -- 0.83412 0.83773 0.84419 0.84973 0.85953 Beta virt. eigenvalues -- 0.86706 0.87389 0.87637 0.88216 0.88529 Beta virt. eigenvalues -- 0.89472 0.89623 0.90615 0.91022 0.91690 Beta virt. eigenvalues -- 0.92647 0.93291 0.93824 0.94599 0.95399 Beta virt. eigenvalues -- 0.95970 0.96604 0.97045 0.97258 0.97695 Beta virt. eigenvalues -- 0.98357 0.99518 0.99913 1.00586 1.01255 Beta virt. eigenvalues -- 1.01451 1.02419 1.03257 1.03596 1.04267 Beta virt. eigenvalues -- 1.04945 1.05303 1.05948 1.06012 1.07084 Beta virt. eigenvalues -- 1.08727 1.08761 1.09940 1.10135 1.10535 Beta virt. eigenvalues -- 1.11246 1.11689 1.12313 1.12925 1.13899 Beta virt. eigenvalues -- 1.14367 1.15074 1.15318 1.15742 1.16801 Beta virt. eigenvalues -- 1.18246 1.18899 1.19624 1.20686 1.21422 Beta virt. eigenvalues -- 1.21714 1.22379 1.22829 1.24144 1.25231 Beta virt. eigenvalues -- 1.25399 1.26064 1.26596 1.27238 1.28711 Beta virt. eigenvalues -- 1.29594 1.30184 1.30991 1.31920 1.32381 Beta virt. eigenvalues -- 1.33388 1.33576 1.34468 1.34863 1.35661 Beta virt. eigenvalues -- 1.36765 1.37475 1.38075 1.39540 1.40368 Beta virt. eigenvalues -- 1.40538 1.41148 1.42588 1.44191 1.44423 Beta virt. eigenvalues -- 1.45087 1.46198 1.46478 1.47221 1.48568 Beta virt. eigenvalues -- 1.49556 1.49705 1.51329 1.52210 1.53196 Beta virt. eigenvalues -- 1.54277 1.54517 1.54935 1.55821 1.56133 Beta virt. eigenvalues -- 1.56568 1.56885 1.59102 1.59519 1.59907 Beta virt. eigenvalues -- 1.60182 1.60565 1.61135 1.62082 1.62380 Beta virt. eigenvalues -- 1.64392 1.64844 1.66133 1.66749 1.67321 Beta virt. eigenvalues -- 1.68613 1.69417 1.69840 1.70756 1.71762 Beta virt. eigenvalues -- 1.71951 1.72640 1.73773 1.74743 1.75302 Beta virt. eigenvalues -- 1.76225 1.76606 1.76739 1.77839 1.78812 Beta virt. eigenvalues -- 1.79318 1.80545 1.81729 1.83039 1.83390 Beta virt. eigenvalues -- 1.84608 1.85093 1.86047 1.87402 1.89160 Beta virt. eigenvalues -- 1.89932 1.90436 1.90562 1.91785 1.92646 Beta virt. eigenvalues -- 1.94478 1.94823 1.96090 1.96269 1.97425 Beta virt. eigenvalues -- 1.99105 2.00186 2.01975 2.02805 2.04055 Beta virt. eigenvalues -- 2.05486 2.06499 2.08605 2.09437 2.10100 Beta virt. eigenvalues -- 2.10979 2.11085 2.12194 2.12829 2.14016 Beta virt. eigenvalues -- 2.15651 2.16568 2.17388 2.18857 2.19503 Beta virt. eigenvalues -- 2.20759 2.21330 2.21860 2.23328 2.24352 Beta virt. eigenvalues -- 2.25269 2.26980 2.28120 2.28771 2.29680 Beta virt. eigenvalues -- 2.30072 2.31822 2.32607 2.34071 2.35737 Beta virt. eigenvalues -- 2.36073 2.37214 2.41018 2.41391 2.43313 Beta virt. eigenvalues -- 2.43583 2.44809 2.46297 2.49060 2.51727 Beta virt. eigenvalues -- 2.52677 2.53499 2.56615 2.58005 2.59104 Beta virt. eigenvalues -- 2.60007 2.61225 2.62746 2.64124 2.68106 Beta virt. eigenvalues -- 2.68510 2.69909 2.71415 2.72877 2.74843 Beta virt. eigenvalues -- 2.77573 2.77756 2.79040 2.82393 2.82592 Beta virt. eigenvalues -- 2.86349 2.87383 2.88270 2.89743 2.90343 Beta virt. eigenvalues -- 2.91536 2.94304 2.95889 2.99306 3.00861 Beta virt. eigenvalues -- 3.01843 3.03128 3.04935 3.06268 3.08545 Beta virt. eigenvalues -- 3.09849 3.13955 3.15023 3.16366 3.17048 Beta virt. eigenvalues -- 3.18756 3.20046 3.20871 3.23063 3.23279 Beta virt. eigenvalues -- 3.25074 3.26126 3.28246 3.29805 3.32117 Beta virt. eigenvalues -- 3.33713 3.35371 3.37518 3.38439 3.38960 Beta virt. eigenvalues -- 3.40623 3.41865 3.43162 3.44644 3.45096 Beta virt. eigenvalues -- 3.47169 3.47535 3.49303 3.50092 3.51072 Beta virt. eigenvalues -- 3.51993 3.53615 3.56084 3.56368 3.56924 Beta virt. eigenvalues -- 3.58902 3.60792 3.62300 3.63983 3.64570 Beta virt. eigenvalues -- 3.67220 3.67591 3.68312 3.70274 3.72094 Beta virt. eigenvalues -- 3.73969 3.74081 3.75823 3.76537 3.77375 Beta virt. eigenvalues -- 3.78223 3.81623 3.82285 3.83731 3.84229 Beta virt. eigenvalues -- 3.85776 3.86274 3.87854 3.90791 3.92162 Beta virt. eigenvalues -- 3.93183 3.94307 3.95639 3.96172 3.98438 Beta virt. eigenvalues -- 4.01151 4.01531 4.03287 4.04198 4.04818 Beta virt. eigenvalues -- 4.05783 4.07320 4.08830 4.10113 4.11280 Beta virt. eigenvalues -- 4.12499 4.13472 4.15175 4.15359 4.17213 Beta virt. eigenvalues -- 4.19246 4.19437 4.20684 4.21550 4.24028 Beta virt. eigenvalues -- 4.24583 4.25925 4.27372 4.28922 4.32167 Beta virt. eigenvalues -- 4.34506 4.35068 4.36719 4.37023 4.39192 Beta virt. eigenvalues -- 4.40662 4.42847 4.44109 4.45241 4.47424 Beta virt. eigenvalues -- 4.47658 4.49584 4.50656 4.51653 4.52707 Beta virt. eigenvalues -- 4.54616 4.55808 4.56421 4.59059 4.60430 Beta virt. eigenvalues -- 4.61621 4.62457 4.64244 4.66758 4.67493 Beta virt. eigenvalues -- 4.70063 4.71275 4.72434 4.73256 4.74855 Beta virt. eigenvalues -- 4.75694 4.77532 4.79166 4.81106 4.82260 Beta virt. eigenvalues -- 4.85452 4.86636 4.88983 4.91257 4.93269 Beta virt. eigenvalues -- 4.93661 4.94636 4.96712 4.97770 4.99834 Beta virt. eigenvalues -- 5.00916 5.01722 5.03080 5.04338 5.06164 Beta virt. eigenvalues -- 5.09610 5.10457 5.12056 5.14140 5.15238 Beta virt. eigenvalues -- 5.16157 5.17930 5.18545 5.19620 5.21648 Beta virt. eigenvalues -- 5.22923 5.25418 5.25946 5.27737 5.28695 Beta virt. eigenvalues -- 5.31465 5.33611 5.36502 5.38219 5.40433 Beta virt. eigenvalues -- 5.44187 5.45120 5.45689 5.50380 5.52534 Beta virt. eigenvalues -- 5.53487 5.57772 5.61096 5.61939 5.63828 Beta virt. eigenvalues -- 5.67206 5.72401 5.76858 5.78934 5.84901 Beta virt. eigenvalues -- 5.87534 5.88371 5.91091 5.94886 5.97308 Beta virt. eigenvalues -- 5.98874 5.99902 6.03475 6.04876 6.12953 Beta virt. eigenvalues -- 6.15527 6.15869 6.27998 6.29327 6.34053 Beta virt. eigenvalues -- 6.37077 6.40118 6.43853 6.46380 6.48599 Beta virt. eigenvalues -- 6.51373 6.52836 6.53960 6.55178 6.56243 Beta virt. eigenvalues -- 6.60731 6.61948 6.64736 6.65582 6.68463 Beta virt. eigenvalues -- 6.72178 6.75602 6.77717 6.82413 6.82614 Beta virt. eigenvalues -- 6.89840 6.92123 6.95384 6.96478 6.97479 Beta virt. eigenvalues -- 6.99159 7.00999 7.04062 7.04770 7.06076 Beta virt. eigenvalues -- 7.08924 7.10418 7.11470 7.14525 7.15911 Beta virt. eigenvalues -- 7.20486 7.30299 7.31628 7.33282 7.43738 Beta virt. eigenvalues -- 7.45843 7.46975 7.61884 7.68992 7.73005 Beta virt. eigenvalues -- 7.75402 7.82669 7.85014 8.20231 8.24251 Beta virt. eigenvalues -- 8.37285 8.40443 14.90085 15.35161 15.45955 Beta virt. eigenvalues -- 15.86241 16.56886 17.08528 17.56129 18.56478 Beta virt. eigenvalues -- 19.61390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378996 0.330983 0.001192 -0.028745 -0.007464 0.009476 2 C 0.330983 6.113445 0.389264 0.475376 -0.222973 -0.165030 3 H 0.001192 0.389264 0.384230 -0.008413 0.001736 0.005050 4 H -0.028745 0.475376 -0.008413 0.416383 -0.069356 -0.042510 5 C -0.007464 -0.222973 0.001736 -0.069356 6.032151 0.369093 6 H 0.009476 -0.165030 0.005050 -0.042510 0.369093 0.675689 7 C -0.018626 0.131051 -0.009625 0.024941 -0.152038 -0.163202 8 H 0.011742 -0.045137 -0.025175 -0.004509 -0.068383 -0.003632 9 C -0.022769 0.016863 -0.008537 0.015803 0.003153 -0.051545 10 H 0.000611 -0.003865 0.000933 0.000019 -0.034347 -0.025638 11 C 0.001659 0.001426 -0.000327 -0.002544 -0.046452 0.009053 12 H -0.000247 -0.000587 -0.000040 -0.000015 -0.001336 0.000316 13 H -0.000438 -0.000259 0.001041 -0.000323 0.002842 0.002824 14 H 0.000164 0.001557 0.000223 -0.000017 0.002652 -0.000454 15 O 0.002461 0.054024 0.000496 -0.001479 -0.241549 -0.048083 16 O 0.005518 0.024185 0.006802 -0.000493 -0.123333 0.002427 17 H -0.001570 0.001111 0.001977 -0.000438 0.055790 0.007093 18 O 0.001799 -0.001061 0.004195 -0.004324 0.109726 0.073735 19 O 0.000281 0.004973 0.000288 0.000831 -0.026064 -0.009757 20 H 0.000002 -0.003403 -0.000642 0.000157 0.024084 -0.001439 7 8 9 10 11 12 1 H -0.018626 0.011742 -0.022769 0.000611 0.001659 -0.000247 2 C 0.131051 -0.045137 0.016863 -0.003865 0.001426 -0.000587 3 H -0.009625 -0.025175 -0.008537 0.000933 -0.000327 -0.000040 4 H 0.024941 -0.004509 0.015803 0.000019 -0.002544 -0.000015 5 C -0.152038 -0.068383 0.003153 -0.034347 -0.046452 -0.001336 6 H -0.163202 -0.003632 -0.051545 -0.025638 0.009053 0.000316 7 C 5.697814 0.456944 -0.626507 0.006753 0.040002 -0.003598 8 H 0.456944 0.754860 -0.354599 0.028045 -0.003134 -0.008940 9 C -0.626507 -0.354599 7.690045 0.146319 -0.104234 -0.002736 10 H 0.006753 0.028045 0.146319 0.569678 -0.055398 -0.006537 11 C 0.040002 -0.003134 -0.104234 -0.055398 5.937082 0.375058 12 H -0.003598 -0.008940 -0.002736 -0.006537 0.375058 0.338465 13 H 0.005281 -0.008266 0.017246 0.000729 0.373723 0.012373 14 H -0.028708 -0.005654 -0.011114 -0.020526 0.420913 0.000520 15 O -0.015477 0.019057 0.014008 0.004193 0.004729 0.000500 16 O -0.001463 -0.016598 0.005970 -0.000282 0.000747 0.000101 17 H -0.019504 -0.012020 -0.005089 -0.000874 0.000931 -0.000025 18 O -0.247973 -0.073559 0.016823 -0.008938 0.022363 0.011084 19 O -0.051172 0.030063 -0.020754 0.001136 0.001002 -0.002112 20 H -0.035042 0.009118 0.005989 0.000076 -0.002125 -0.000258 13 14 15 16 17 18 1 H -0.000438 0.000164 0.002461 0.005518 -0.001570 0.001799 2 C -0.000259 0.001557 0.054024 0.024185 0.001111 -0.001061 3 H 0.001041 0.000223 0.000496 0.006802 0.001977 0.004195 4 H -0.000323 -0.000017 -0.001479 -0.000493 -0.000438 -0.004324 5 C 0.002842 0.002652 -0.241549 -0.123333 0.055790 0.109726 6 H 0.002824 -0.000454 -0.048083 0.002427 0.007093 0.073735 7 C 0.005281 -0.028708 -0.015477 -0.001463 -0.019504 -0.247973 8 H -0.008266 -0.005654 0.019057 -0.016598 -0.012020 -0.073559 9 C 0.017246 -0.011114 0.014008 0.005970 -0.005089 0.016823 10 H 0.000729 -0.020526 0.004193 -0.000282 -0.000874 -0.008938 11 C 0.373723 0.420913 0.004729 0.000747 0.000931 0.022363 12 H 0.012373 0.000520 0.000500 0.000101 -0.000025 0.011084 13 H 0.362205 -0.017124 -0.000158 0.000932 0.000754 -0.007078 14 H -0.017124 0.386633 -0.000482 0.000066 0.000059 0.003842 15 O -0.000158 -0.000482 8.917375 -0.210527 0.022036 -0.010443 16 O 0.000932 0.000066 -0.210527 8.566731 0.152668 0.004079 17 H 0.000754 0.000059 0.022036 0.152668 0.545434 0.007774 18 O -0.007078 0.003842 -0.010443 0.004079 0.007774 8.790028 19 O -0.000995 -0.000352 -0.013484 -0.006729 -0.011956 -0.213182 20 H -0.000586 0.000086 0.003940 0.001032 -0.003023 0.023610 19 20 1 H 0.000281 0.000002 2 C 0.004973 -0.003403 3 H 0.000288 -0.000642 4 H 0.000831 0.000157 5 C -0.026064 0.024084 6 H -0.009757 -0.001439 7 C -0.051172 -0.035042 8 H 0.030063 0.009118 9 C -0.020754 0.005989 10 H 0.001136 0.000076 11 C 0.001002 -0.002125 12 H -0.002112 -0.000258 13 H -0.000995 -0.000586 14 H -0.000352 0.000086 15 O -0.013484 0.003940 16 O -0.006729 0.001032 17 H -0.011956 -0.003023 18 O -0.213182 0.023610 19 O 8.504889 0.186853 20 H 0.186853 0.567875 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003803 0.007277 0.000017 -0.003964 0.000607 -0.002803 2 C 0.007277 0.021253 0.002003 -0.005650 -0.005972 -0.000398 3 H 0.000017 0.002003 -0.003076 0.000337 -0.000659 -0.001492 4 H -0.003964 -0.005650 0.000337 0.007187 -0.002968 0.002778 5 C 0.000607 -0.005972 -0.000659 -0.002968 0.013673 -0.001950 6 H -0.002803 -0.000398 -0.001492 0.002778 -0.001950 -0.003580 7 C 0.005121 0.011809 -0.000714 -0.001510 0.001585 -0.008464 8 H 0.001222 0.004815 -0.000259 -0.000871 0.002862 -0.000138 9 C -0.016158 -0.016381 0.001533 0.008287 -0.015992 0.009223 10 H -0.001717 -0.004963 -0.000136 0.000356 0.007514 0.002263 11 C 0.001610 0.001420 -0.000429 -0.000686 -0.003188 -0.002049 12 H -0.000294 -0.000048 0.000016 0.000023 -0.000512 0.000012 13 H -0.000115 -0.000632 -0.000065 -0.000009 0.000537 0.000082 14 H 0.000473 0.000407 -0.000028 -0.000064 -0.000308 -0.000195 15 O 0.000044 0.000265 0.000348 -0.000195 0.001788 0.001075 16 O -0.000156 -0.000273 -0.000008 0.000314 -0.000895 0.000340 17 H -0.000066 -0.000260 -0.000085 0.000039 0.000016 0.000143 18 O -0.000474 -0.000880 -0.000016 0.000009 0.006907 0.000503 19 O 0.000305 0.000671 0.000051 -0.000064 -0.001740 -0.000583 20 H 0.000017 -0.000032 0.000021 -0.000037 0.000623 0.000237 7 8 9 10 11 12 1 H 0.005121 0.001222 -0.016158 -0.001717 0.001610 -0.000294 2 C 0.011809 0.004815 -0.016381 -0.004963 0.001420 -0.000048 3 H -0.000714 -0.000259 0.001533 -0.000136 -0.000429 0.000016 4 H -0.001510 -0.000871 0.008287 0.000356 -0.000686 0.000023 5 C 0.001585 0.002862 -0.015992 0.007514 -0.003188 -0.000512 6 H -0.008464 -0.000138 0.009223 0.002263 -0.002049 0.000012 7 C -0.016600 0.033820 -0.053963 0.008531 0.027073 -0.002810 8 H 0.033820 0.036880 -0.039067 -0.000811 0.005542 -0.000519 9 C -0.053963 -0.039067 1.316981 -0.063862 -0.094279 -0.003721 10 H 0.008531 -0.000811 -0.063862 -0.076885 0.008635 0.001079 11 C 0.027073 0.005542 -0.094279 0.008635 -0.026499 0.016529 12 H -0.002810 -0.000519 -0.003721 0.001079 0.016529 0.038275 13 H 0.002824 0.001683 -0.012746 0.000859 0.003259 0.001102 14 H 0.002544 0.000199 0.001339 -0.000366 0.005986 -0.003516 15 O 0.000664 -0.001128 -0.001622 -0.000832 0.000536 0.000011 16 O -0.001099 -0.001564 0.001697 0.000152 -0.000106 0.000013 17 H -0.000669 -0.000153 -0.000319 0.000138 0.000081 0.000005 18 O -0.024671 -0.021203 0.011411 0.000285 0.001742 -0.000248 19 O 0.006004 0.005771 -0.001811 -0.000502 0.000394 -0.000312 20 H -0.001184 -0.000415 0.000063 -0.000008 0.000029 -0.000014 13 14 15 16 17 18 1 H -0.000115 0.000473 0.000044 -0.000156 -0.000066 -0.000474 2 C -0.000632 0.000407 0.000265 -0.000273 -0.000260 -0.000880 3 H -0.000065 -0.000028 0.000348 -0.000008 -0.000085 -0.000016 4 H -0.000009 -0.000064 -0.000195 0.000314 0.000039 0.000009 5 C 0.000537 -0.000308 0.001788 -0.000895 0.000016 0.006907 6 H 0.000082 -0.000195 0.001075 0.000340 0.000143 0.000503 7 C 0.002824 0.002544 0.000664 -0.001099 -0.000669 -0.024671 8 H 0.001683 0.000199 -0.001128 -0.001564 -0.000153 -0.021203 9 C -0.012746 0.001339 -0.001622 0.001697 -0.000319 0.011411 10 H 0.000859 -0.000366 -0.000832 0.000152 0.000138 0.000285 11 C 0.003259 0.005986 0.000536 -0.000106 0.000081 0.001742 12 H 0.001102 -0.003516 0.000011 0.000013 0.000005 -0.000248 13 H -0.001518 0.003352 -0.000033 0.000015 0.000003 0.001443 14 H 0.003352 0.005287 0.000044 -0.000016 -0.000001 -0.000172 15 O -0.000033 0.000044 -0.000944 0.000036 -0.000016 0.000725 16 O 0.000015 -0.000016 0.000036 0.001250 0.000332 0.000740 17 H 0.000003 -0.000001 -0.000016 0.000332 -0.000207 0.000498 18 O 0.001443 -0.000172 0.000725 0.000740 0.000498 0.069294 19 O -0.000267 0.000130 -0.000558 -0.000493 -0.000616 -0.009467 20 H 0.000008 0.000008 -0.000106 0.000034 0.000087 0.000278 19 20 1 H 0.000305 0.000017 2 C 0.000671 -0.000032 3 H 0.000051 0.000021 4 H -0.000064 -0.000037 5 C -0.001740 0.000623 6 H -0.000583 0.000237 7 C 0.006004 -0.001184 8 H 0.005771 -0.000415 9 C -0.001811 0.000063 10 H -0.000502 -0.000008 11 C 0.000394 0.000029 12 H -0.000312 -0.000014 13 H -0.000267 0.000008 14 H 0.000130 0.000008 15 O -0.000558 -0.000106 16 O -0.000493 0.000034 17 H -0.000616 0.000087 18 O -0.009467 0.000278 19 O 0.028608 0.001156 20 H 0.001156 -0.001141 Mulliken charges and spin densities: 1 2 1 H 0.334976 -0.005252 2 C -1.101944 0.014431 3 H 0.255334 -0.002641 4 H 0.229656 0.003312 5 C 0.392068 0.001930 6 H 0.356534 -0.004996 7 C 1.010149 -0.011711 8 H 0.319776 0.026667 9 C -0.724334 1.030611 10 H 0.397913 -0.120271 11 C -0.974474 -0.054401 12 H 0.288014 0.045070 13 H 0.255279 -0.000217 14 H 0.267714 0.015101 15 O -0.501135 0.000103 16 O -0.411832 0.000312 17 H 0.258873 -0.001052 18 O -0.502501 0.036704 19 O -0.373760 0.026676 20 H 0.223694 -0.000376 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.281978 0.009850 5 C 0.748602 -0.003066 7 C 1.329926 0.014956 9 C -0.326422 0.910340 11 C -0.163467 0.005553 15 O -0.501135 0.000103 16 O -0.152959 -0.000740 18 O -0.502501 0.036704 19 O -0.150067 0.026300 Electronic spatial extent (au): = 1348.7029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7612 Y= 1.2459 Z= -0.2025 Tot= 2.1668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3258 YY= -54.9271 ZZ= -53.2194 XY= 4.4706 XZ= 1.4276 YZ= -1.1821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1684 YY= 0.2303 ZZ= 1.9380 XY= 4.4706 XZ= 1.4276 YZ= -1.1821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7156 YYY= -8.5623 ZZZ= 0.8600 XYY= -16.1779 XXY= -8.4852 XXZ= -1.5302 XZZ= -5.6028 YZZ= -5.8943 YYZ= -4.9531 XYZ= -1.5673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.0808 YYYY= -580.1083 ZZZZ= -150.5010 XXXY= 15.4230 XXXZ= 1.3486 YYYX= 17.4250 YYYZ= 8.0665 ZZZX= -4.0423 ZZZY= -3.3602 XXYY= -236.9230 XXZZ= -194.0603 YYZZ= -116.3096 XXYZ= -4.7007 YYXZ= 0.9630 ZZXY= 6.7709 N-N= 5.103378882680D+02 E-N=-2.187860357587D+03 KE= 4.949961916877D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00129 5.77671 2.06127 1.92690 2 C(13) 0.00549 6.16823 2.20098 2.05750 3 H(1) -0.00003 -0.12626 -0.04505 -0.04211 4 H(1) 0.00085 3.80421 1.35744 1.26895 5 C(13) 0.00113 1.27406 0.45461 0.42498 6 H(1) -0.00012 -0.55362 -0.19755 -0.18467 7 C(13) -0.01629 -18.31719 -6.53603 -6.10996 8 H(1) 0.00762 34.03991 12.14629 11.35449 9 C(13) 0.03730 41.92766 14.96083 13.98556 10 H(1) -0.01299 -58.07227 -20.72163 -19.37082 11 C(13) -0.02614 -29.38165 -10.48410 -9.80066 12 H(1) 0.03023 135.13351 48.21900 45.07569 13 H(1) 0.00963 43.04050 15.35792 14.35677 14 H(1) 0.00528 23.58620 8.41614 7.86751 15 O(17) -0.00073 0.44299 0.15807 0.14777 16 O(17) 0.00062 -0.37517 -0.13387 -0.12514 17 H(1) -0.00001 -0.04580 -0.01634 -0.01528 18 O(17) 0.13303 -80.64420 -28.77586 -26.90001 19 O(17) 0.00261 -1.57930 -0.56354 -0.52680 20 H(1) -0.00022 -1.00243 -0.35769 -0.33437 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004431 0.004604 -0.009035 2 Atom 0.014622 -0.005809 -0.008814 3 Atom 0.003937 -0.002297 -0.001640 4 Atom 0.002815 -0.000615 -0.002199 5 Atom 0.012198 -0.008604 -0.003594 6 Atom 0.006516 -0.005369 -0.001147 7 Atom 0.010808 -0.002450 -0.008358 8 Atom 0.003875 -0.003343 -0.000532 9 Atom -0.504297 0.455495 0.048802 10 Atom -0.070000 0.022807 0.047194 11 Atom 0.000403 0.005286 -0.005688 12 Atom 0.005016 0.002889 -0.007905 13 Atom -0.002231 -0.005594 0.007825 14 Atom 0.015210 -0.009142 -0.006068 15 Atom 0.005469 -0.002391 -0.003079 16 Atom 0.005694 -0.002915 -0.002778 17 Atom 0.002656 -0.001022 -0.001633 18 Atom -0.083109 0.047473 0.035636 19 Atom -0.012946 0.055876 -0.042930 20 Atom 0.002080 -0.000985 -0.001095 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009145 0.000297 -0.000863 2 Atom -0.003514 -0.003754 -0.000071 3 Atom -0.003568 -0.003730 0.001436 4 Atom -0.003023 0.000707 -0.000608 5 Atom -0.000480 0.005032 0.000158 6 Atom -0.001723 0.007253 -0.000258 7 Atom 0.005811 -0.006707 -0.004597 8 Atom 0.008441 -0.012360 -0.004968 9 Atom -0.220157 -0.170812 0.774920 10 Atom -0.002021 -0.018354 -0.033607 11 Atom -0.012621 0.006293 0.008928 12 Atom -0.012121 0.003920 -0.000404 13 Atom -0.003050 0.010344 -0.007343 14 Atom 0.002788 0.005637 0.001040 15 Atom -0.001182 0.001028 0.000269 16 Atom 0.001335 -0.002240 -0.000387 17 Atom 0.001459 -0.001775 -0.000375 18 Atom -0.030072 -0.014002 0.112801 19 Atom 0.072244 -0.017573 -0.038042 20 Atom 0.004212 0.003606 -0.000750 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.855 -1.733 -1.620 0.0374 0.0876 0.9955 1 H(1) Bbb -0.0046 -2.451 -0.874 -0.817 0.7105 0.6982 -0.0881 Bcc 0.0137 7.306 2.607 2.437 -0.7027 0.7105 -0.0362 Baa -0.0095 -1.277 -0.456 -0.426 0.1774 0.1866 0.9663 2 C(13) Bbb -0.0062 -0.838 -0.299 -0.280 0.1254 0.9696 -0.2102 Bcc 0.0158 2.115 0.755 0.706 0.9761 -0.1585 -0.1486 Baa -0.0040 -2.133 -0.761 -0.712 0.5093 0.7993 0.3189 3 H(1) Bbb -0.0033 -1.779 -0.635 -0.594 0.2068 -0.4735 0.8562 Bcc 0.0073 3.913 1.396 1.305 0.8353 -0.3701 -0.4065 Baa -0.0025 -1.344 -0.480 -0.448 0.3121 0.7007 0.6416 4 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 -0.4142 -0.5074 0.7556 Bcc 0.0047 2.506 0.894 0.836 0.8550 -0.5016 0.1319 Baa -0.0086 -1.159 -0.413 -0.386 0.0402 0.9966 -0.0713 5 C(13) Bbb -0.0050 -0.676 -0.241 -0.226 -0.2773 0.0797 0.9575 Bcc 0.0137 1.835 0.655 0.612 0.9599 -0.0187 0.2796 Baa -0.0062 -3.302 -1.178 -1.101 0.4209 0.7060 -0.5695 6 H(1) Bbb -0.0049 -2.592 -0.925 -0.865 -0.3047 0.7014 0.6444 Bcc 0.0110 5.893 2.103 1.966 0.8544 -0.0977 0.5103 Baa -0.0115 -1.538 -0.549 -0.513 0.1856 0.3490 0.9186 7 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 -0.4427 0.8643 -0.2389 Bcc 0.0156 2.095 0.748 0.699 0.8773 0.3623 -0.3149 Baa -0.0115 -6.116 -2.182 -2.040 0.6961 -0.3354 0.6348 8 H(1) Bbb -0.0071 -3.763 -1.343 -1.255 -0.0664 0.8503 0.5220 Bcc 0.0185 9.879 3.525 3.295 0.7148 0.4055 -0.5697 Baa -0.5528 -74.180 -26.469 -24.744 0.9661 0.0128 0.2578 9 C(13) Bbb -0.5489 -73.651 -26.281 -24.567 -0.1934 -0.6256 0.7558 Bcc 1.1017 147.831 52.750 49.311 -0.1710 0.7801 0.6019 Baa -0.0734 -39.152 -13.971 -13.060 0.9818 0.0807 0.1719 10 H(1) Bbb 0.0013 0.670 0.239 0.224 -0.1624 0.8262 0.5395 Bcc 0.0721 38.482 13.731 12.836 -0.0985 -0.5576 0.8242 Baa -0.0187 -2.510 -0.896 -0.837 -0.5603 -0.5313 0.6355 11 C(13) Bbb 0.0025 0.340 0.121 0.113 0.5945 0.2762 0.7552 Bcc 0.0162 2.170 0.774 0.724 -0.5767 0.8009 0.1611 Baa -0.0106 -5.654 -2.018 -1.886 -0.5346 -0.4592 0.7095 12 H(1) Bbb -0.0059 -3.167 -1.130 -1.057 0.4092 0.5938 0.6927 Bcc 0.0165 8.822 3.148 2.943 0.7394 -0.6607 0.1295 Baa -0.0098 -5.211 -1.859 -1.738 -0.5385 0.6168 0.5741 13 H(1) Bbb -0.0073 -3.874 -1.382 -1.292 0.6878 0.7153 -0.1234 Bcc 0.0170 9.084 3.242 3.030 0.4868 -0.3284 0.8094 Baa -0.0095 -5.085 -1.815 -1.696 -0.0691 0.9809 -0.1820 14 H(1) Bbb -0.0074 -3.956 -1.412 -1.320 -0.2571 0.1588 0.9533 Bcc 0.0169 9.042 3.226 3.016 0.9639 0.1126 0.2412 Baa -0.0034 0.246 0.088 0.082 -0.1602 -0.4277 0.8896 15 O(17) Bbb -0.0024 0.171 0.061 0.057 0.0766 0.8931 0.4432 Bcc 0.0058 -0.416 -0.149 -0.139 0.9841 -0.1392 0.1103 Baa -0.0033 0.242 0.086 0.081 0.2024 0.2277 0.9525 16 O(17) Bbb -0.0031 0.225 0.080 0.075 -0.1940 0.9626 -0.1889 Bcc 0.0065 -0.467 -0.167 -0.156 0.9599 0.1466 -0.2390 Baa -0.0023 -1.225 -0.437 -0.409 0.3746 -0.1601 0.9133 17 H(1) Bbb -0.0015 -0.784 -0.280 -0.262 -0.2225 0.9407 0.2561 Bcc 0.0038 2.009 0.717 0.670 0.9001 0.2991 -0.3168 Baa -0.0924 6.687 2.386 2.230 0.8880 0.3888 -0.2455 18 O(17) Bbb -0.0662 4.791 1.709 1.598 0.4413 -0.5706 0.6926 Bcc 0.1586 -11.477 -4.095 -3.828 -0.1293 0.7234 0.6782 Baa -0.0620 4.489 1.602 1.497 0.6341 -0.5604 -0.5328 19 O(17) Bbb -0.0506 3.659 1.306 1.220 0.5823 -0.1072 0.8059 Bcc 0.1126 -8.147 -2.907 -2.718 0.5087 0.8212 -0.2584 Baa -0.0057 -3.052 -1.089 -1.018 -0.5792 0.6024 0.5493 20 H(1) Bbb -0.0003 -0.163 -0.058 -0.054 0.0275 -0.6590 0.7517 Bcc 0.0060 3.215 1.147 1.072 0.8147 0.4505 0.3651 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.18161222 68,2.7489690329,-0.128760622\C,-0.7222090109,2.1730007624,0.0660257248 \H,-0.8640388903,2.1051961355,1.1432461524\H,-1.5722460875,2.700981479 9,-0.3623688859\C,-0.6155815737,0.7895461378,-0.5492302556\H,-0.457827 6232,0.8624822261,-1.6289760949\C,0.5373718816,-0.0277059902,0.0413009 435\H,0.4049916377,-0.1382813107,1.1232497589\C,1.8610939962,0.5786471 555,-0.2469546377\H,1.9607601512,1.1981765897,-1.1293654998\C,3.075353 865,0.1435730697,0.4806151825\H,3.440703129,-0.8164880779,0.0960918412 \H,2.8699132325,-0.0064570575,1.5427528761\H,3.885386189,0.8646170717, 0.3791162428\O,-1.8531856386,0.0858766968,-0.49510997\O,-2.2369265422, -0.0916708701,0.86452081\H,-1.8017745612,-0.9313148972,1.0731603582\O, 0.6005053765,-1.3522275151,-0.5200874512\O,-0.4106911451,-2.1775841485 ,0.0661405471\H,-1.0857836127,-2.1550144908,-0.6226250204\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8387409\S2=0.754792\S2-1=0.\S2A=0.7500 18\RMSD=5.525e-09\RMSF=6.594e-06\Dipole=0.7009062,0.4791365,-0.0767931 \Quadrupole=-1.5135657,0.0660881,1.4474776,3.3531387,1.0384311,-0.8840 965\PG=C01 [X(C5H11O4)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 5 days 5 hours 5 minutes 8.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 14:08:50 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-ss-avtz-16ooh-15-p755.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.1816122268,2.7489690329,-0.128760622 C,0,-0.7222090109,2.1730007624,0.0660257248 H,0,-0.8640388903,2.1051961355,1.1432461524 H,0,-1.5722460875,2.7009814799,-0.3623688859 C,0,-0.6155815737,0.7895461378,-0.5492302556 H,0,-0.4578276232,0.8624822261,-1.6289760949 C,0,0.5373718816,-0.0277059902,0.0413009435 H,0,0.4049916377,-0.1382813107,1.1232497589 C,0,1.8610939962,0.5786471555,-0.2469546377 H,0,1.9607601512,1.1981765897,-1.1293654998 C,0,3.075353865,0.1435730697,0.4806151825 H,0,3.440703129,-0.8164880779,0.0960918412 H,0,2.8699132325,-0.0064570575,1.5427528761 H,0,3.885386189,0.8646170717,0.3791162428 O,0,-1.8531856386,0.0858766968,-0.49510997 O,0,-2.2369265422,-0.0916708701,0.86452081 H,0,-1.8017745612,-0.9313148972,1.0731603582 O,0,0.6005053765,-1.3522275151,-0.5200874512 O,0,-0.4106911451,-2.1775841485,0.0661405471 H,0,-1.0857836127,-2.1550144908,-0.6226250204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5316 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4247 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4842 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.44 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4809 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9684 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4309 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9647 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5405 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7297 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5585 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5364 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7004 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7206 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4594 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.5154 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 111.9475 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.9181 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 101.2884 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.0688 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.099 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.2398 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.9311 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9243 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.3053 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.1268 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.3014 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.0529 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.5387 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.9795 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3407 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.686 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.4602 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.4008 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7507 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.3889 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.1122 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.8687 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 100.8674 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.8152 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.8564 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -170.8759 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.1309 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.4593 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 68.8085 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.1021 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.2262 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -50.9585 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.8783 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -63.9193 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 178.1399 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -179.0008 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 58.2017 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -59.7392 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -68.3249 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 168.8775 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 50.9367 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.5787 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) -179.2711 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) 65.9286 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -26.4498 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 165.6352 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -149.3459 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 42.7391 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 95.4563 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -72.4587 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -77.2077 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 43.6871 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 160.6858 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 77.2076 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -41.1923 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -162.9796 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -90.5601 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 151.04 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 29.2526 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -88.8917 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 100.1063 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 0.181612 2.748969 -0.128761 2 6 0 -0.722209 2.173001 0.066026 3 1 0 -0.864039 2.105196 1.143246 4 1 0 -1.572246 2.700981 -0.362369 5 6 0 -0.615582 0.789546 -0.549230 6 1 0 -0.457828 0.862482 -1.628976 7 6 0 0.537372 -0.027706 0.041301 8 1 0 0.404992 -0.138281 1.123250 9 6 0 1.861094 0.578647 -0.246955 10 1 0 1.960760 1.198177 -1.129365 11 6 0 3.075354 0.143573 0.480615 12 1 0 3.440703 -0.816488 0.096092 13 1 0 2.869913 -0.006457 1.542753 14 1 0 3.885386 0.864617 0.379116 15 8 0 -1.853186 0.085877 -0.495110 16 8 0 -2.236927 -0.091671 0.864521 17 1 0 -1.801775 -0.931315 1.073160 18 8 0 0.600505 -1.352228 -0.520087 19 8 0 -0.410691 -2.177584 0.066141 20 1 0 -1.085784 -2.155014 -0.622625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.768002 1.088631 0.000000 4 H 1.769998 1.088508 1.767313 0.000000 5 C 2.156769 1.517846 2.158041 2.145626 0.000000 6 H 2.493664 2.158793 3.065055 2.495256 1.093644 7 C 2.804534 2.535797 2.779839 3.472632 1.531643 8 H 3.154939 2.780347 2.577601 3.765361 2.167861 9 C 2.746803 3.051782 3.418970 4.038000 2.503951 10 H 2.563500 3.094764 3.737237 3.915206 2.672279 11 C 3.941214 4.325731 4.450378 5.371326 3.885983 12 H 4.835775 5.125211 5.306936 6.141045 4.410128 13 H 4.196819 4.453549 4.308258 5.540080 4.142305 14 H 4.186486 4.799982 4.967894 5.805841 4.596322 15 O 3.371450 2.439276 2.782135 2.633500 1.424691 16 O 3.860722 2.839137 2.605520 3.121853 2.324649 17 H 4.350049 3.437522 3.178783 3.912417 2.645859 18 O 4.141065 3.810556 4.106744 4.601546 2.463110 19 O 4.965857 4.361724 4.439357 5.033213 3.037190 20 H 5.089130 4.397515 4.617019 4.887236 2.982770 6 7 8 9 10 6 H 0.000000 7 C 2.138383 0.000000 8 H 3.052987 1.095612 0.000000 9 C 2.714396 1.484249 2.124072 0.000000 10 H 2.492362 2.213432 3.046442 1.082774 0.000000 11 C 4.177389 2.581412 2.761024 1.480903 2.224083 12 H 4.581849 3.009072 3.275754 2.135240 2.784035 13 H 4.678545 2.774087 2.503837 2.136145 3.068863 14 H 4.784971 3.481316 3.697660 2.138107 2.467988 15 O 1.958518 2.452632 2.787239 3.755034 4.023142 16 O 3.208290 2.894566 2.654966 4.298660 4.822848 17 H 3.510761 2.711614 2.345470 4.176038 4.852064 18 O 2.693444 1.439965 2.052425 2.322060 2.953993 19 O 3.481041 2.349769 2.437534 3.585505 4.295204 20 H 3.242277 2.756968 3.055765 4.037093 4.558739 11 12 13 14 15 11 C 0.000000 12 H 1.096839 0.000000 13 H 1.092177 1.753505 0.000000 14 H 1.089201 1.761806 1.773134 0.000000 15 O 5.024527 5.402688 5.144810 5.856784 0.000000 16 O 5.331327 5.775060 5.152385 6.215530 1.423860 17 H 5.029202 5.333987 4.785451 6.004237 1.869972 18 O 3.060016 2.955236 3.349122 4.063669 2.844181 19 O 4.208571 4.084938 4.201969 5.273445 2.742088 20 H 4.880134 4.774651 4.995268 5.902050 2.372079 16 17 18 19 20 16 O 0.000000 17 H 0.968447 0.000000 18 O 3.399583 2.913169 0.000000 19 O 2.885062 2.121883 1.430872 0.000000 20 H 2.791795 2.210378 1.870442 0.964706 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 0.129504 2.750064 -0.125084 2 6 0 -0.764307 2.159914 0.073405 3 1 0 -0.901062 2.090594 1.151185 4 1 0 -1.624218 2.674003 -0.352169 5 6 0 -0.637938 0.777913 -0.541379 6 1 0 -0.485352 0.852615 -1.621747 7 6 0 0.530053 -0.020479 0.045389 8 1 0 0.403445 -0.132410 1.127889 9 6 0 1.842881 0.606673 -0.248142 10 1 0 1.929412 1.227109 -1.131301 11 6 0 3.066591 0.191480 0.475199 12 1 0 3.445758 -0.762905 0.089924 13 1 0 2.867487 0.038923 1.538183 14 1 0 3.864660 0.925258 0.370253 15 8 0 -1.863973 0.054668 -0.482240 16 8 0 -2.239817 -0.128039 0.878912 17 1 0 -1.790585 -0.960507 1.086463 18 8 0 0.612195 -1.344210 -0.515404 19 8 0 -0.383562 -2.185160 0.075077 20 1 0 -1.061466 -2.173810 -0.611199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1037719 1.2689291 0.8991086 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 510.3498638698 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 = 510.3378882680 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p755.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) = -497.838740853 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 0.90727426D+02 **** Warning!!: The largest beta MO coefficient is 0.85435596D+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= 6.26D+01 1.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.93D+00 3.18D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.98D-01 9.34D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-02 1.21D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-04 9.38D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-06 7.58D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-08 6.92D-06. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-10 6.63D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-12 9.09D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-14 1.07D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.68D-15 3.68D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-15 3.91D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.40D-15 6.29D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-15 3.61D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-15 4.98D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-15 3.14D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 7.66D-15 5.59D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.01D-15 4.81D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 6.55D-15 4.16D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 7.56D-15 5.56D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 8.68D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.51D-15 5.03D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 8.36D-15 5.97D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.09D-15 5.17D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 3.07D-15 3.34D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 4.07D-15 3.43D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 9.92D-15 4.88D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-15 3.68D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 7.14D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-15 2.94D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 6.70D-15 4.40D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 4.03D-15 3.45D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 3.75D-15 4.49D-09. 2 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 550 with 63 vectors. Isotropic polarizability for W= 0.000000 83.80 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 -- -19.32121 -19.31888 -19.31763 -19.30677 -10.35266 Alpha occ. eigenvalues -- -10.35092 -10.31668 -10.29057 -10.28157 -1.24806 Alpha occ. eigenvalues -- -1.23225 -1.03815 -1.01201 -0.90199 -0.85859 Alpha occ. eigenvalues -- -0.79151 -0.72157 -0.68552 -0.64636 -0.61827 Alpha occ. eigenvalues -- -0.59481 -0.58206 -0.56649 -0.53721 -0.51637 Alpha occ. eigenvalues -- -0.50991 -0.50425 -0.48881 -0.48089 -0.47558 Alpha occ. eigenvalues -- -0.44830 -0.43902 -0.40289 -0.39063 -0.38028 Alpha occ. eigenvalues -- -0.35107 -0.30063 Alpha virt. eigenvalues -- 0.02798 0.03479 0.03806 0.03969 0.05194 Alpha virt. eigenvalues -- 0.05441 0.05651 0.06168 0.06594 0.07818 Alpha virt. eigenvalues -- 0.08184 0.09265 0.10163 0.10602 0.11112 Alpha virt. eigenvalues -- 0.11439 0.11453 0.11845 0.11978 0.12336 Alpha virt. eigenvalues -- 0.13058 0.13949 0.14230 0.14764 0.15192 Alpha virt. eigenvalues -- 0.15496 0.15879 0.16263 0.17189 0.18252 Alpha virt. eigenvalues -- 0.18306 0.18534 0.19645 0.20108 0.20632 Alpha virt. eigenvalues -- 0.21196 0.21794 0.22188 0.22354 0.22895 Alpha virt. eigenvalues -- 0.23355 0.23851 0.24177 0.24602 0.25373 Alpha virt. eigenvalues -- 0.25917 0.26514 0.27230 0.27434 0.27933 Alpha virt. eigenvalues -- 0.28455 0.28623 0.29519 0.29705 0.30351 Alpha virt. eigenvalues -- 0.30897 0.31446 0.31673 0.32371 0.32860 Alpha virt. eigenvalues -- 0.33839 0.34025 0.34830 0.35323 0.35519 Alpha virt. eigenvalues -- 0.35667 0.36463 0.37195 0.37307 0.37798 Alpha virt. eigenvalues -- 0.38808 0.39271 0.39785 0.39807 0.40230 Alpha virt. eigenvalues -- 0.40627 0.40931 0.41645 0.42239 0.42896 Alpha virt. eigenvalues -- 0.43403 0.43470 0.44092 0.44255 0.44886 Alpha virt. eigenvalues -- 0.45654 0.46010 0.46253 0.46525 0.47161 Alpha virt. eigenvalues -- 0.47754 0.48297 0.48353 0.49068 0.49509 Alpha virt. eigenvalues -- 0.50402 0.50555 0.51565 0.51721 0.52343 Alpha virt. eigenvalues -- 0.52638 0.53540 0.54299 0.54627 0.54947 Alpha virt. eigenvalues -- 0.55583 0.55813 0.56869 0.57045 0.57688 Alpha virt. eigenvalues -- 0.58497 0.58753 0.60101 0.60441 0.60781 Alpha virt. eigenvalues -- 0.61335 0.62117 0.63054 0.64647 0.64804 Alpha virt. eigenvalues -- 0.65743 0.65993 0.66979 0.67571 0.68615 Alpha virt. eigenvalues -- 0.69558 0.69664 0.70749 0.72108 0.73367 Alpha virt. eigenvalues -- 0.73843 0.74237 0.74571 0.75176 0.76512 Alpha virt. eigenvalues -- 0.77120 0.77584 0.78155 0.78888 0.79467 Alpha virt. eigenvalues -- 0.80744 0.81167 0.82714 0.83070 0.83241 Alpha virt. eigenvalues -- 0.83630 0.84349 0.84925 0.85950 0.86656 Alpha virt. eigenvalues -- 0.87281 0.87560 0.88169 0.88481 0.89411 Alpha virt. eigenvalues -- 0.89544 0.90530 0.90941 0.91614 0.92703 Alpha virt. eigenvalues -- 0.93157 0.93809 0.94476 0.95341 0.95666 Alpha virt. eigenvalues -- 0.96605 0.96967 0.97202 0.97663 0.98249 Alpha virt. eigenvalues -- 0.99315 0.99867 1.00511 1.01197 1.01405 Alpha virt. eigenvalues -- 1.02378 1.03191 1.03628 1.04214 1.04914 Alpha virt. eigenvalues -- 1.05341 1.05919 1.05962 1.07177 1.08698 Alpha virt. eigenvalues -- 1.08751 1.09676 1.10050 1.10458 1.11223 Alpha virt. eigenvalues -- 1.11635 1.12347 1.12895 1.13834 1.14196 Alpha virt. eigenvalues -- 1.15094 1.15277 1.15714 1.16839 1.18240 Alpha virt. eigenvalues -- 1.18865 1.19388 1.20676 1.21364 1.21740 Alpha virt. eigenvalues -- 1.22361 1.22813 1.24037 1.25179 1.25364 Alpha virt. eigenvalues -- 1.26073 1.26585 1.27128 1.28688 1.29588 Alpha virt. eigenvalues -- 1.30067 1.30904 1.31886 1.32370 1.33367 Alpha virt. eigenvalues -- 1.33596 1.34460 1.34889 1.35659 1.36728 Alpha virt. eigenvalues -- 1.37405 1.37990 1.39437 1.40250 1.40373 Alpha virt. eigenvalues -- 1.41030 1.42612 1.44118 1.44311 1.44981 Alpha virt. eigenvalues -- 1.46196 1.46406 1.47176 1.48301 1.49492 Alpha virt. eigenvalues -- 1.49651 1.51175 1.51969 1.53173 1.54177 Alpha virt. eigenvalues -- 1.54426 1.54740 1.55724 1.56131 1.56522 Alpha virt. eigenvalues -- 1.56841 1.58953 1.59339 1.59883 1.60172 Alpha virt. eigenvalues -- 1.60514 1.60998 1.61807 1.62294 1.64319 Alpha virt. eigenvalues -- 1.64706 1.66045 1.66494 1.67162 1.68416 Alpha virt. eigenvalues -- 1.69218 1.69789 1.70494 1.71610 1.71706 Alpha virt. eigenvalues -- 1.72512 1.73755 1.74583 1.75226 1.76190 Alpha virt. eigenvalues -- 1.76382 1.76608 1.77726 1.78510 1.79246 Alpha virt. eigenvalues -- 1.80366 1.81322 1.82899 1.83214 1.84498 Alpha virt. eigenvalues -- 1.84964 1.85886 1.87328 1.89025 1.89778 Alpha virt. eigenvalues -- 1.90239 1.90367 1.91504 1.92411 1.94374 Alpha virt. eigenvalues -- 1.94758 1.95899 1.96163 1.97365 1.99013 Alpha virt. eigenvalues -- 2.00063 2.01678 2.02577 2.03860 2.05341 Alpha virt. eigenvalues -- 2.06319 2.08290 2.09344 2.09657 2.10719 Alpha virt. eigenvalues -- 2.10929 2.12125 2.12662 2.13819 2.15519 Alpha virt. eigenvalues -- 2.16497 2.17328 2.18712 2.19359 2.20534 Alpha virt. eigenvalues -- 2.21196 2.21659 2.23250 2.24206 2.25072 Alpha virt. eigenvalues -- 2.26734 2.28078 2.28573 2.29543 2.29963 Alpha virt. eigenvalues -- 2.31687 2.32575 2.33994 2.35612 2.35921 Alpha virt. eigenvalues -- 2.37018 2.40858 2.41137 2.43038 2.43371 Alpha virt. eigenvalues -- 2.44518 2.45928 2.48999 2.51600 2.52642 Alpha virt. eigenvalues -- 2.53359 2.56427 2.57944 2.58993 2.59940 Alpha virt. eigenvalues -- 2.61122 2.62631 2.63921 2.67767 2.68463 Alpha virt. eigenvalues -- 2.69657 2.71316 2.72689 2.74745 2.77422 Alpha virt. eigenvalues -- 2.77691 2.78883 2.82302 2.82410 2.86017 Alpha virt. eigenvalues -- 2.87186 2.88206 2.89537 2.90129 2.91321 Alpha virt. eigenvalues -- 2.94189 2.95656 2.99167 3.00170 3.01720 Alpha virt. eigenvalues -- 3.02807 3.04588 3.05479 3.08297 3.09630 Alpha virt. eigenvalues -- 3.13240 3.14569 3.15936 3.16608 3.18389 Alpha virt. eigenvalues -- 3.19573 3.20606 3.22579 3.22833 3.24938 Alpha virt. eigenvalues -- 3.25739 3.27911 3.28889 3.31367 3.33126 Alpha virt. eigenvalues -- 3.35169 3.37129 3.37990 3.38355 3.39970 Alpha virt. eigenvalues -- 3.41549 3.42796 3.44217 3.44720 3.46970 Alpha virt. eigenvalues -- 3.47078 3.49019 3.49947 3.50914 3.51442 Alpha virt. eigenvalues -- 3.53280 3.55525 3.56121 3.56356 3.58347 Alpha virt. eigenvalues -- 3.59914 3.61657 3.63629 3.64081 3.66933 Alpha virt. eigenvalues -- 3.67114 3.67840 3.69880 3.71412 3.73249 Alpha virt. eigenvalues -- 3.73552 3.75384 3.76181 3.76615 3.77829 Alpha virt. eigenvalues -- 3.81354 3.81834 3.83306 3.83407 3.85090 Alpha virt. eigenvalues -- 3.85508 3.87307 3.90426 3.91468 3.92882 Alpha virt. eigenvalues -- 3.94085 3.95043 3.95941 3.98221 4.00601 Alpha virt. eigenvalues -- 4.01041 4.02867 4.03865 4.04511 4.05535 Alpha virt. eigenvalues -- 4.07128 4.08643 4.09786 4.11030 4.12307 Alpha virt. eigenvalues -- 4.13249 4.14858 4.14969 4.16864 4.18588 Alpha virt. eigenvalues -- 4.19208 4.20154 4.21245 4.23836 4.24341 Alpha virt. eigenvalues -- 4.25564 4.27018 4.28505 4.31820 4.34217 Alpha virt. eigenvalues -- 4.34902 4.36330 4.36832 4.38794 4.40247 Alpha virt. eigenvalues -- 4.42665 4.43560 4.44853 4.47124 4.47500 Alpha virt. eigenvalues -- 4.49425 4.50281 4.51344 4.52527 4.54320 Alpha virt. eigenvalues -- 4.55540 4.56143 4.58826 4.60207 4.61129 Alpha virt. eigenvalues -- 4.61971 4.63993 4.66438 4.67371 4.69675 Alpha virt. eigenvalues -- 4.71130 4.72260 4.72973 4.74604 4.75396 Alpha virt. eigenvalues -- 4.77370 4.78929 4.80883 4.82093 4.85165 Alpha virt. eigenvalues -- 4.86280 4.88776 4.91077 4.93065 4.93428 Alpha virt. eigenvalues -- 4.94223 4.96434 4.97572 4.99663 5.00541 Alpha virt. eigenvalues -- 5.01455 5.02617 5.04137 5.06009 5.08840 Alpha virt. eigenvalues -- 5.10401 5.11857 5.13788 5.15060 5.15744 Alpha virt. eigenvalues -- 5.17871 5.18448 5.19463 5.21403 5.22790 Alpha virt. eigenvalues -- 5.25197 5.25713 5.27440 5.28466 5.31285 Alpha virt. eigenvalues -- 5.33425 5.36275 5.37961 5.40265 5.43997 Alpha virt. eigenvalues -- 5.45023 5.45461 5.50157 5.51995 5.53405 Alpha virt. eigenvalues -- 5.57501 5.60929 5.61879 5.63591 5.67119 Alpha virt. eigenvalues -- 5.72329 5.76611 5.78429 5.84642 5.87461 Alpha virt. eigenvalues -- 5.88015 5.90831 5.94832 5.97118 5.98573 Alpha virt. eigenvalues -- 5.99609 6.03078 6.04745 6.12865 6.15500 Alpha virt. eigenvalues -- 6.15757 6.27808 6.29244 6.33783 6.36918 Alpha virt. eigenvalues -- 6.40056 6.43812 6.46345 6.48376 6.51274 Alpha virt. eigenvalues -- 6.52717 6.53920 6.55073 6.56108 6.60688 Alpha virt. eigenvalues -- 6.61880 6.64692 6.65473 6.68337 6.72110 Alpha virt. eigenvalues -- 6.75472 6.77653 6.82327 6.82574 6.89775 Alpha virt. eigenvalues -- 6.92027 6.95312 6.96428 6.97423 6.99119 Alpha virt. eigenvalues -- 7.00937 7.03981 7.04708 7.05863 7.08803 Alpha virt. eigenvalues -- 7.10324 7.11421 7.14495 7.15845 7.20333 Alpha virt. eigenvalues -- 7.30112 7.31567 7.33120 7.43598 7.45703 Alpha virt. eigenvalues -- 7.46966 7.61747 7.68952 7.72980 7.75295 Alpha virt. eigenvalues -- 7.82543 7.84870 8.20057 8.24244 8.37202 Alpha virt. eigenvalues -- 8.40372 14.89788 15.35134 15.45933 15.86034 Alpha virt. eigenvalues -- 16.55565 17.08502 17.56114 18.56368 19.61056 Beta occ. eigenvalues -- -19.31984 -19.31834 -19.31764 -19.30675 -10.35342 Beta occ. eigenvalues -- -10.35086 -10.30567 -10.29123 -10.28144 -1.24664 Beta occ. eigenvalues -- -1.23099 -1.03512 -1.01063 -0.88777 -0.85261 Beta occ. eigenvalues -- -0.78908 -0.71461 -0.67283 -0.64176 -0.61667 Beta occ. eigenvalues -- -0.59194 -0.58025 -0.56108 -0.53343 -0.51432 Beta occ. eigenvalues -- -0.50341 -0.49488 -0.48460 -0.48004 -0.47169 Beta occ. eigenvalues -- -0.44284 -0.43825 -0.40061 -0.38965 -0.37972 Beta occ. eigenvalues -- -0.35008 Beta virt. eigenvalues -- -0.01181 0.02982 0.03650 0.03888 0.04141 Beta virt. eigenvalues -- 0.05369 0.05676 0.05940 0.06293 0.06660 Beta virt. eigenvalues -- 0.08003 0.08317 0.09389 0.10476 0.10750 Beta virt. eigenvalues -- 0.11348 0.11479 0.11849 0.11996 0.12266 Beta virt. eigenvalues -- 0.12395 0.13175 0.14044 0.14320 0.14932 Beta virt. eigenvalues -- 0.15380 0.15712 0.15994 0.16493 0.17586 Beta virt. eigenvalues -- 0.18396 0.18422 0.18720 0.19722 0.20202 Beta virt. eigenvalues -- 0.20683 0.21315 0.22011 0.22324 0.22460 Beta virt. eigenvalues -- 0.23171 0.23611 0.24047 0.24344 0.24754 Beta virt. eigenvalues -- 0.25435 0.26058 0.26600 0.27360 0.27641 Beta virt. eigenvalues -- 0.28119 0.28525 0.28714 0.29587 0.29907 Beta virt. eigenvalues -- 0.30491 0.31103 0.31611 0.31709 0.32582 Beta virt. eigenvalues -- 0.33031 0.33894 0.34306 0.34983 0.35490 Beta virt. eigenvalues -- 0.35747 0.36009 0.36583 0.37281 0.37366 Beta virt. eigenvalues -- 0.37942 0.38979 0.39466 0.39856 0.39941 Beta virt. eigenvalues -- 0.40377 0.40872 0.41041 0.41734 0.42700 Beta virt. eigenvalues -- 0.42941 0.43421 0.43626 0.44146 0.44346 Beta virt. eigenvalues -- 0.45038 0.45721 0.46155 0.46462 0.46560 Beta virt. eigenvalues -- 0.47336 0.47810 0.48397 0.48517 0.49198 Beta virt. eigenvalues -- 0.49597 0.50404 0.50637 0.51601 0.51683 Beta virt. eigenvalues -- 0.52388 0.52753 0.53663 0.54456 0.54733 Beta virt. eigenvalues -- 0.55057 0.55781 0.55846 0.56903 0.57140 Beta virt. eigenvalues -- 0.57902 0.58513 0.58788 0.60155 0.60567 Beta virt. eigenvalues -- 0.60902 0.61361 0.62149 0.63093 0.64654 Beta virt. eigenvalues -- 0.64771 0.65867 0.66188 0.67087 0.67598 Beta virt. eigenvalues -- 0.68684 0.69526 0.69878 0.70776 0.72284 Beta virt. eigenvalues -- 0.73499 0.73828 0.74355 0.74595 0.75255 Beta virt. eigenvalues -- 0.76705 0.77320 0.77678 0.78371 0.78881 Beta virt. eigenvalues -- 0.79509 0.80819 0.81160 0.82726 0.83041 Beta virt. eigenvalues -- 0.83412 0.83773 0.84419 0.84973 0.85953 Beta virt. eigenvalues -- 0.86706 0.87389 0.87637 0.88216 0.88529 Beta virt. eigenvalues -- 0.89472 0.89623 0.90615 0.91022 0.91690 Beta virt. eigenvalues -- 0.92647 0.93291 0.93824 0.94599 0.95399 Beta virt. eigenvalues -- 0.95970 0.96604 0.97045 0.97258 0.97695 Beta virt. eigenvalues -- 0.98357 0.99518 0.99913 1.00586 1.01255 Beta virt. eigenvalues -- 1.01451 1.02419 1.03257 1.03596 1.04267 Beta virt. eigenvalues -- 1.04945 1.05303 1.05948 1.06012 1.07084 Beta virt. eigenvalues -- 1.08727 1.08761 1.09940 1.10135 1.10535 Beta virt. eigenvalues -- 1.11246 1.11689 1.12313 1.12925 1.13899 Beta virt. eigenvalues -- 1.14367 1.15074 1.15318 1.15742 1.16801 Beta virt. eigenvalues -- 1.18246 1.18899 1.19624 1.20686 1.21422 Beta virt. eigenvalues -- 1.21714 1.22379 1.22829 1.24144 1.25231 Beta virt. eigenvalues -- 1.25399 1.26064 1.26596 1.27238 1.28711 Beta virt. eigenvalues -- 1.29594 1.30184 1.30991 1.31921 1.32381 Beta virt. eigenvalues -- 1.33388 1.33576 1.34468 1.34863 1.35661 Beta virt. eigenvalues -- 1.36765 1.37475 1.38075 1.39540 1.40368 Beta virt. eigenvalues -- 1.40538 1.41148 1.42588 1.44191 1.44423 Beta virt. eigenvalues -- 1.45087 1.46198 1.46478 1.47221 1.48568 Beta virt. eigenvalues -- 1.49556 1.49705 1.51329 1.52210 1.53196 Beta virt. eigenvalues -- 1.54277 1.54517 1.54935 1.55821 1.56133 Beta virt. eigenvalues -- 1.56568 1.56885 1.59102 1.59519 1.59907 Beta virt. eigenvalues -- 1.60182 1.60565 1.61135 1.62082 1.62380 Beta virt. eigenvalues -- 1.64392 1.64844 1.66133 1.66749 1.67321 Beta virt. eigenvalues -- 1.68613 1.69417 1.69840 1.70756 1.71762 Beta virt. eigenvalues -- 1.71951 1.72640 1.73773 1.74743 1.75302 Beta virt. eigenvalues -- 1.76225 1.76606 1.76739 1.77839 1.78812 Beta virt. eigenvalues -- 1.79318 1.80545 1.81729 1.83039 1.83390 Beta virt. eigenvalues -- 1.84608 1.85093 1.86047 1.87402 1.89160 Beta virt. eigenvalues -- 1.89932 1.90436 1.90562 1.91785 1.92646 Beta virt. eigenvalues -- 1.94478 1.94823 1.96090 1.96269 1.97425 Beta virt. eigenvalues -- 1.99105 2.00186 2.01975 2.02805 2.04055 Beta virt. eigenvalues -- 2.05486 2.06499 2.08605 2.09437 2.10100 Beta virt. eigenvalues -- 2.10979 2.11085 2.12194 2.12829 2.14016 Beta virt. eigenvalues -- 2.15651 2.16568 2.17388 2.18857 2.19503 Beta virt. eigenvalues -- 2.20759 2.21330 2.21861 2.23328 2.24352 Beta virt. eigenvalues -- 2.25269 2.26980 2.28120 2.28771 2.29680 Beta virt. eigenvalues -- 2.30072 2.31822 2.32607 2.34071 2.35737 Beta virt. eigenvalues -- 2.36073 2.37214 2.41018 2.41391 2.43313 Beta virt. eigenvalues -- 2.43583 2.44809 2.46297 2.49060 2.51727 Beta virt. eigenvalues -- 2.52677 2.53499 2.56615 2.58005 2.59104 Beta virt. eigenvalues -- 2.60007 2.61225 2.62746 2.64124 2.68106 Beta virt. eigenvalues -- 2.68510 2.69909 2.71415 2.72877 2.74843 Beta virt. eigenvalues -- 2.77573 2.77756 2.79040 2.82393 2.82592 Beta virt. eigenvalues -- 2.86349 2.87383 2.88270 2.89743 2.90343 Beta virt. eigenvalues -- 2.91536 2.94304 2.95889 2.99306 3.00861 Beta virt. eigenvalues -- 3.01843 3.03128 3.04935 3.06268 3.08545 Beta virt. eigenvalues -- 3.09849 3.13955 3.15023 3.16366 3.17048 Beta virt. eigenvalues -- 3.18756 3.20046 3.20871 3.23063 3.23279 Beta virt. eigenvalues -- 3.25074 3.26126 3.28246 3.29805 3.32117 Beta virt. eigenvalues -- 3.33713 3.35371 3.37518 3.38439 3.38960 Beta virt. eigenvalues -- 3.40623 3.41865 3.43162 3.44644 3.45096 Beta virt. eigenvalues -- 3.47169 3.47535 3.49303 3.50092 3.51072 Beta virt. eigenvalues -- 3.51993 3.53615 3.56084 3.56368 3.56924 Beta virt. eigenvalues -- 3.58902 3.60792 3.62300 3.63983 3.64570 Beta virt. eigenvalues -- 3.67220 3.67591 3.68312 3.70274 3.72094 Beta virt. eigenvalues -- 3.73969 3.74081 3.75823 3.76537 3.77375 Beta virt. eigenvalues -- 3.78223 3.81623 3.82285 3.83731 3.84229 Beta virt. eigenvalues -- 3.85776 3.86274 3.87854 3.90791 3.92162 Beta virt. eigenvalues -- 3.93183 3.94307 3.95639 3.96172 3.98438 Beta virt. eigenvalues -- 4.01151 4.01531 4.03287 4.04198 4.04818 Beta virt. eigenvalues -- 4.05783 4.07320 4.08830 4.10113 4.11280 Beta virt. eigenvalues -- 4.12499 4.13472 4.15175 4.15359 4.17213 Beta virt. eigenvalues -- 4.19246 4.19437 4.20684 4.21550 4.24028 Beta virt. eigenvalues -- 4.24583 4.25925 4.27372 4.28922 4.32167 Beta virt. eigenvalues -- 4.34506 4.35068 4.36719 4.37023 4.39192 Beta virt. eigenvalues -- 4.40662 4.42847 4.44109 4.45241 4.47424 Beta virt. eigenvalues -- 4.47658 4.49584 4.50656 4.51653 4.52707 Beta virt. eigenvalues -- 4.54616 4.55808 4.56421 4.59059 4.60430 Beta virt. eigenvalues -- 4.61621 4.62457 4.64244 4.66758 4.67493 Beta virt. eigenvalues -- 4.70063 4.71275 4.72434 4.73256 4.74855 Beta virt. eigenvalues -- 4.75694 4.77532 4.79166 4.81106 4.82260 Beta virt. eigenvalues -- 4.85452 4.86636 4.88983 4.91257 4.93269 Beta virt. eigenvalues -- 4.93661 4.94636 4.96712 4.97770 4.99834 Beta virt. eigenvalues -- 5.00916 5.01722 5.03080 5.04338 5.06164 Beta virt. eigenvalues -- 5.09610 5.10457 5.12056 5.14140 5.15238 Beta virt. eigenvalues -- 5.16157 5.17930 5.18545 5.19620 5.21648 Beta virt. eigenvalues -- 5.22923 5.25418 5.25946 5.27737 5.28695 Beta virt. eigenvalues -- 5.31465 5.33611 5.36502 5.38219 5.40433 Beta virt. eigenvalues -- 5.44187 5.45120 5.45689 5.50380 5.52534 Beta virt. eigenvalues -- 5.53487 5.57772 5.61096 5.61939 5.63828 Beta virt. eigenvalues -- 5.67206 5.72401 5.76858 5.78934 5.84901 Beta virt. eigenvalues -- 5.87534 5.88371 5.91091 5.94886 5.97308 Beta virt. eigenvalues -- 5.98874 5.99902 6.03475 6.04876 6.12953 Beta virt. eigenvalues -- 6.15527 6.15869 6.27998 6.29327 6.34053 Beta virt. eigenvalues -- 6.37077 6.40118 6.43853 6.46380 6.48599 Beta virt. eigenvalues -- 6.51373 6.52836 6.53960 6.55178 6.56243 Beta virt. eigenvalues -- 6.60731 6.61948 6.64736 6.65582 6.68463 Beta virt. eigenvalues -- 6.72178 6.75602 6.77717 6.82413 6.82614 Beta virt. eigenvalues -- 6.89840 6.92123 6.95384 6.96478 6.97479 Beta virt. eigenvalues -- 6.99159 7.00999 7.04062 7.04770 7.06076 Beta virt. eigenvalues -- 7.08924 7.10418 7.11470 7.14525 7.15911 Beta virt. eigenvalues -- 7.20486 7.30299 7.31628 7.33282 7.43738 Beta virt. eigenvalues -- 7.45843 7.46975 7.61884 7.68992 7.73005 Beta virt. eigenvalues -- 7.75402 7.82669 7.85014 8.20231 8.24251 Beta virt. eigenvalues -- 8.37285 8.40443 14.90085 15.35161 15.45955 Beta virt. eigenvalues -- 15.86241 16.56886 17.08528 17.56129 18.56478 Beta virt. eigenvalues -- 19.61390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378996 0.330984 0.001192 -0.028745 -0.007464 0.009476 2 C 0.330984 6.113445 0.389264 0.475376 -0.222973 -0.165030 3 H 0.001192 0.389264 0.384230 -0.008413 0.001736 0.005050 4 H -0.028745 0.475376 -0.008413 0.416383 -0.069356 -0.042510 5 C -0.007464 -0.222973 0.001736 -0.069356 6.032150 0.369093 6 H 0.009476 -0.165030 0.005050 -0.042510 0.369093 0.675689 7 C -0.018626 0.131051 -0.009625 0.024941 -0.152038 -0.163202 8 H 0.011742 -0.045137 -0.025175 -0.004509 -0.068383 -0.003632 9 C -0.022769 0.016863 -0.008537 0.015803 0.003153 -0.051545 10 H 0.000611 -0.003865 0.000933 0.000019 -0.034347 -0.025638 11 C 0.001659 0.001426 -0.000327 -0.002544 -0.046452 0.009053 12 H -0.000247 -0.000587 -0.000040 -0.000015 -0.001336 0.000316 13 H -0.000438 -0.000259 0.001041 -0.000323 0.002842 0.002824 14 H 0.000164 0.001557 0.000223 -0.000017 0.002652 -0.000454 15 O 0.002461 0.054023 0.000496 -0.001479 -0.241549 -0.048083 16 O 0.005518 0.024185 0.006802 -0.000493 -0.123333 0.002427 17 H -0.001570 0.001111 0.001977 -0.000438 0.055790 0.007093 18 O 0.001799 -0.001061 0.004195 -0.004324 0.109726 0.073735 19 O 0.000281 0.004973 0.000288 0.000831 -0.026064 -0.009757 20 H 0.000002 -0.003403 -0.000642 0.000157 0.024084 -0.001439 7 8 9 10 11 12 1 H -0.018626 0.011742 -0.022769 0.000611 0.001659 -0.000247 2 C 0.131051 -0.045137 0.016863 -0.003865 0.001426 -0.000587 3 H -0.009625 -0.025175 -0.008537 0.000933 -0.000327 -0.000040 4 H 0.024941 -0.004509 0.015803 0.000019 -0.002544 -0.000015 5 C -0.152038 -0.068383 0.003153 -0.034347 -0.046452 -0.001336 6 H -0.163202 -0.003632 -0.051545 -0.025638 0.009053 0.000316 7 C 5.697814 0.456944 -0.626507 0.006753 0.040002 -0.003598 8 H 0.456944 0.754860 -0.354599 0.028045 -0.003134 -0.008940 9 C -0.626507 -0.354599 7.690045 0.146319 -0.104234 -0.002736 10 H 0.006753 0.028045 0.146319 0.569678 -0.055398 -0.006537 11 C 0.040002 -0.003134 -0.104234 -0.055398 5.937082 0.375058 12 H -0.003598 -0.008940 -0.002736 -0.006537 0.375058 0.338465 13 H 0.005281 -0.008266 0.017246 0.000729 0.373723 0.012373 14 H -0.028708 -0.005654 -0.011114 -0.020526 0.420913 0.000520 15 O -0.015477 0.019057 0.014008 0.004193 0.004729 0.000500 16 O -0.001463 -0.016598 0.005970 -0.000282 0.000747 0.000101 17 H -0.019504 -0.012020 -0.005089 -0.000874 0.000931 -0.000025 18 O -0.247973 -0.073559 0.016823 -0.008938 0.022363 0.011084 19 O -0.051172 0.030063 -0.020755 0.001136 0.001002 -0.002112 20 H -0.035042 0.009118 0.005989 0.000076 -0.002125 -0.000258 13 14 15 16 17 18 1 H -0.000438 0.000164 0.002461 0.005518 -0.001570 0.001799 2 C -0.000259 0.001557 0.054023 0.024185 0.001111 -0.001061 3 H 0.001041 0.000223 0.000496 0.006802 0.001977 0.004195 4 H -0.000323 -0.000017 -0.001479 -0.000493 -0.000438 -0.004324 5 C 0.002842 0.002652 -0.241549 -0.123333 0.055790 0.109726 6 H 0.002824 -0.000454 -0.048083 0.002427 0.007093 0.073735 7 C 0.005281 -0.028708 -0.015477 -0.001463 -0.019504 -0.247973 8 H -0.008266 -0.005654 0.019057 -0.016598 -0.012020 -0.073559 9 C 0.017246 -0.011114 0.014008 0.005970 -0.005089 0.016823 10 H 0.000729 -0.020526 0.004193 -0.000282 -0.000874 -0.008938 11 C 0.373723 0.420913 0.004729 0.000747 0.000931 0.022363 12 H 0.012373 0.000520 0.000500 0.000101 -0.000025 0.011084 13 H 0.362205 -0.017124 -0.000158 0.000932 0.000754 -0.007078 14 H -0.017124 0.386633 -0.000482 0.000066 0.000059 0.003842 15 O -0.000158 -0.000482 8.917375 -0.210527 0.022036 -0.010443 16 O 0.000932 0.000066 -0.210527 8.566730 0.152668 0.004079 17 H 0.000754 0.000059 0.022036 0.152668 0.545434 0.007774 18 O -0.007078 0.003842 -0.010443 0.004079 0.007774 8.790028 19 O -0.000995 -0.000352 -0.013484 -0.006729 -0.011956 -0.213182 20 H -0.000586 0.000086 0.003940 0.001032 -0.003023 0.023610 19 20 1 H 0.000281 0.000002 2 C 0.004973 -0.003403 3 H 0.000288 -0.000642 4 H 0.000831 0.000157 5 C -0.026064 0.024084 6 H -0.009757 -0.001439 7 C -0.051172 -0.035042 8 H 0.030063 0.009118 9 C -0.020755 0.005989 10 H 0.001136 0.000076 11 C 0.001002 -0.002125 12 H -0.002112 -0.000258 13 H -0.000995 -0.000586 14 H -0.000352 0.000086 15 O -0.013484 0.003940 16 O -0.006729 0.001032 17 H -0.011956 -0.003023 18 O -0.213182 0.023610 19 O 8.504889 0.186853 20 H 0.186853 0.567876 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003803 0.007277 0.000017 -0.003964 0.000607 -0.002803 2 C 0.007277 0.021253 0.002003 -0.005650 -0.005972 -0.000398 3 H 0.000017 0.002003 -0.003076 0.000337 -0.000659 -0.001492 4 H -0.003964 -0.005650 0.000337 0.007187 -0.002968 0.002778 5 C 0.000607 -0.005972 -0.000659 -0.002968 0.013673 -0.001950 6 H -0.002803 -0.000398 -0.001492 0.002778 -0.001950 -0.003580 7 C 0.005121 0.011809 -0.000714 -0.001510 0.001585 -0.008464 8 H 0.001222 0.004815 -0.000259 -0.000871 0.002862 -0.000138 9 C -0.016158 -0.016381 0.001533 0.008287 -0.015992 0.009223 10 H -0.001717 -0.004963 -0.000136 0.000356 0.007514 0.002263 11 C 0.001610 0.001420 -0.000429 -0.000686 -0.003188 -0.002049 12 H -0.000294 -0.000048 0.000016 0.000023 -0.000512 0.000012 13 H -0.000115 -0.000632 -0.000065 -0.000009 0.000537 0.000082 14 H 0.000473 0.000407 -0.000028 -0.000064 -0.000308 -0.000195 15 O 0.000044 0.000265 0.000348 -0.000195 0.001788 0.001075 16 O -0.000156 -0.000273 -0.000008 0.000314 -0.000895 0.000340 17 H -0.000066 -0.000260 -0.000085 0.000039 0.000016 0.000143 18 O -0.000474 -0.000880 -0.000016 0.000009 0.006907 0.000503 19 O 0.000305 0.000671 0.000051 -0.000064 -0.001740 -0.000583 20 H 0.000017 -0.000032 0.000021 -0.000037 0.000623 0.000237 7 8 9 10 11 12 1 H 0.005121 0.001222 -0.016158 -0.001717 0.001610 -0.000294 2 C 0.011809 0.004815 -0.016381 -0.004963 0.001420 -0.000048 3 H -0.000714 -0.000259 0.001533 -0.000136 -0.000429 0.000016 4 H -0.001510 -0.000871 0.008287 0.000356 -0.000686 0.000023 5 C 0.001585 0.002862 -0.015992 0.007514 -0.003188 -0.000512 6 H -0.008464 -0.000138 0.009223 0.002263 -0.002049 0.000012 7 C -0.016600 0.033820 -0.053963 0.008531 0.027073 -0.002810 8 H 0.033820 0.036880 -0.039067 -0.000811 0.005542 -0.000519 9 C -0.053963 -0.039067 1.316981 -0.063862 -0.094279 -0.003721 10 H 0.008531 -0.000811 -0.063862 -0.076885 0.008635 0.001079 11 C 0.027073 0.005542 -0.094279 0.008635 -0.026499 0.016529 12 H -0.002810 -0.000519 -0.003721 0.001079 0.016529 0.038275 13 H 0.002824 0.001683 -0.012746 0.000859 0.003259 0.001102 14 H 0.002544 0.000199 0.001339 -0.000366 0.005986 -0.003516 15 O 0.000664 -0.001128 -0.001622 -0.000831 0.000536 0.000011 16 O -0.001099 -0.001564 0.001697 0.000152 -0.000106 0.000013 17 H -0.000669 -0.000153 -0.000319 0.000138 0.000081 0.000005 18 O -0.024671 -0.021203 0.011411 0.000285 0.001742 -0.000248 19 O 0.006004 0.005771 -0.001811 -0.000502 0.000394 -0.000312 20 H -0.001184 -0.000415 0.000063 -0.000008 0.000029 -0.000014 13 14 15 16 17 18 1 H -0.000115 0.000473 0.000044 -0.000156 -0.000066 -0.000474 2 C -0.000632 0.000407 0.000265 -0.000273 -0.000260 -0.000880 3 H -0.000065 -0.000028 0.000348 -0.000008 -0.000085 -0.000016 4 H -0.000009 -0.000064 -0.000195 0.000314 0.000039 0.000009 5 C 0.000537 -0.000308 0.001788 -0.000895 0.000016 0.006907 6 H 0.000082 -0.000195 0.001075 0.000340 0.000143 0.000503 7 C 0.002824 0.002544 0.000664 -0.001099 -0.000669 -0.024671 8 H 0.001683 0.000199 -0.001128 -0.001564 -0.000153 -0.021203 9 C -0.012746 0.001339 -0.001622 0.001697 -0.000319 0.011411 10 H 0.000859 -0.000366 -0.000831 0.000152 0.000138 0.000285 11 C 0.003259 0.005986 0.000536 -0.000106 0.000081 0.001742 12 H 0.001102 -0.003516 0.000011 0.000013 0.000005 -0.000248 13 H -0.001518 0.003352 -0.000033 0.000015 0.000003 0.001443 14 H 0.003352 0.005287 0.000044 -0.000016 -0.000001 -0.000172 15 O -0.000033 0.000044 -0.000944 0.000036 -0.000016 0.000725 16 O 0.000015 -0.000016 0.000036 0.001249 0.000332 0.000740 17 H 0.000003 -0.000001 -0.000016 0.000332 -0.000207 0.000498 18 O 0.001443 -0.000172 0.000725 0.000740 0.000498 0.069294 19 O -0.000267 0.000130 -0.000558 -0.000493 -0.000616 -0.009467 20 H 0.000008 0.000008 -0.000106 0.000034 0.000087 0.000278 19 20 1 H 0.000305 0.000017 2 C 0.000671 -0.000032 3 H 0.000051 0.000021 4 H -0.000064 -0.000037 5 C -0.001740 0.000623 6 H -0.000583 0.000237 7 C 0.006004 -0.001184 8 H 0.005771 -0.000415 9 C -0.001811 0.000063 10 H -0.000502 -0.000008 11 C 0.000394 0.000029 12 H -0.000312 -0.000014 13 H -0.000267 0.000008 14 H 0.000130 0.000008 15 O -0.000558 -0.000106 16 O -0.000493 0.000034 17 H -0.000616 0.000087 18 O -0.009467 0.000278 19 O 0.028608 0.001156 20 H 0.001156 -0.001141 Mulliken charges and spin densities: 1 2 1 H 0.334975 -0.005252 2 C -1.101943 0.014431 3 H 0.255334 -0.002641 4 H 0.229656 0.003312 5 C 0.392069 0.001930 6 H 0.356534 -0.004996 7 C 1.010149 -0.011710 8 H 0.319776 0.026667 9 C -0.724334 1.030611 10 H 0.397913 -0.120271 11 C -0.974473 -0.054401 12 H 0.288014 0.045070 13 H 0.255279 -0.000217 14 H 0.267714 0.015101 15 O -0.501135 0.000103 16 O -0.411832 0.000312 17 H 0.258873 -0.001052 18 O -0.502501 0.036704 19 O -0.373760 0.026676 20 H 0.223694 -0.000376 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.281978 0.009850 5 C 0.748602 -0.003066 7 C 1.329926 0.014956 9 C -0.326422 0.910340 11 C -0.163467 0.005553 15 O -0.501135 0.000103 16 O -0.152959 -0.000740 18 O -0.502501 0.036704 19 O -0.150066 0.026300 APT charges: 1 1 H 0.011036 2 C -0.023214 3 H 0.015955 4 H -0.001525 5 C 0.409571 6 H -0.029556 7 C 0.382723 8 H -0.028060 9 C -0.001522 10 H 0.001623 11 C 0.019831 12 H 0.009541 13 H -0.001588 14 H -0.005049 15 O -0.357395 16 O -0.303281 17 H 0.281795 18 O -0.259735 19 O -0.387204 20 H 0.266054 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.002251 5 C 0.380015 7 C 0.354663 9 C 0.000101 11 C 0.022735 15 O -0.357395 16 O -0.021486 18 O -0.259735 19 O -0.121149 Electronic spatial extent (au): = 1348.7029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7612 Y= 1.2459 Z= -0.2025 Tot= 2.1668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3258 YY= -54.9271 ZZ= -53.2194 XY= 4.4706 XZ= 1.4276 YZ= -1.1821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1684 YY= 0.2303 ZZ= 1.9380 XY= 4.4706 XZ= 1.4276 YZ= -1.1821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7156 YYY= -8.5623 ZZZ= 0.8600 XYY= -16.1779 XXY= -8.4852 XXZ= -1.5302 XZZ= -5.6028 YZZ= -5.8943 YYZ= -4.9531 XYZ= -1.5673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.0808 YYYY= -580.1084 ZZZZ= -150.5010 XXXY= 15.4230 XXXZ= 1.3487 YYYX= 17.4250 YYYZ= 8.0665 ZZZX= -4.0423 ZZZY= -3.3602 XXYY= -236.9230 XXZZ= -194.0603 YYZZ= -116.3096 XXYZ= -4.7008 YYXZ= 0.9630 ZZXY= 6.7709 N-N= 5.103378882680D+02 E-N=-2.187860348215D+03 KE= 4.949961876565D+02 Exact polarizability: 93.377 4.486 85.215 -1.156 -2.641 72.799 Approx polarizability: 89.964 5.683 87.797 -3.452 -3.868 87.536 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00129 5.77676 2.06129 1.92692 2 C(13) 0.00549 6.16818 2.20096 2.05748 3 H(1) -0.00003 -0.12623 -0.04504 -0.04211 4 H(1) 0.00085 3.80426 1.35745 1.26896 5 C(13) 0.00113 1.27404 0.45461 0.42497 6 H(1) -0.00012 -0.55361 -0.19754 -0.18466 7 C(13) -0.01629 -18.31713 -6.53601 -6.10994 8 H(1) 0.00762 34.03984 12.14626 11.35447 9 C(13) 0.03730 41.92765 14.96083 13.98556 10 H(1) -0.01299 -58.07229 -20.72164 -19.37083 11 C(13) -0.02614 -29.38164 -10.48410 -9.80066 12 H(1) 0.03023 135.13358 48.21902 45.07571 13 H(1) 0.00963 43.04020 15.35781 14.35667 14 H(1) 0.00528 23.58643 8.41623 7.86759 15 O(17) -0.00073 0.44299 0.15807 0.14777 16 O(17) 0.00062 -0.37518 -0.13387 -0.12515 17 H(1) -0.00001 -0.04580 -0.01634 -0.01528 18 O(17) 0.13303 -80.64436 -28.77591 -26.90006 19 O(17) 0.00261 -1.57929 -0.56353 -0.52679 20 H(1) -0.00022 -1.00246 -0.35770 -0.33438 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004431 0.004604 -0.009035 2 Atom 0.014622 -0.005809 -0.008814 3 Atom 0.003937 -0.002297 -0.001640 4 Atom 0.002815 -0.000615 -0.002199 5 Atom 0.012198 -0.008604 -0.003594 6 Atom 0.006516 -0.005369 -0.001147 7 Atom 0.010808 -0.002450 -0.008358 8 Atom 0.003875 -0.003343 -0.000532 9 Atom -0.504297 0.455496 0.048801 10 Atom -0.070000 0.022806 0.047194 11 Atom 0.000403 0.005286 -0.005688 12 Atom 0.005016 0.002889 -0.007905 13 Atom -0.002231 -0.005594 0.007826 14 Atom 0.015210 -0.009142 -0.006068 15 Atom 0.005469 -0.002391 -0.003078 16 Atom 0.005694 -0.002915 -0.002778 17 Atom 0.002656 -0.001022 -0.001633 18 Atom -0.083110 0.047473 0.035636 19 Atom -0.012946 0.055875 -0.042930 20 Atom 0.002080 -0.000985 -0.001095 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009145 0.000297 -0.000863 2 Atom -0.003514 -0.003754 -0.000071 3 Atom -0.003568 -0.003730 0.001436 4 Atom -0.003023 0.000707 -0.000608 5 Atom -0.000480 0.005032 0.000158 6 Atom -0.001723 0.007253 -0.000258 7 Atom 0.005811 -0.006707 -0.004597 8 Atom 0.008441 -0.012361 -0.004968 9 Atom -0.220157 -0.170811 0.774920 10 Atom -0.002021 -0.018354 -0.033607 11 Atom -0.012621 0.006293 0.008928 12 Atom -0.012121 0.003920 -0.000404 13 Atom -0.003050 0.010344 -0.007343 14 Atom 0.002788 0.005637 0.001040 15 Atom -0.001181 0.001028 0.000269 16 Atom 0.001335 -0.002240 -0.000387 17 Atom 0.001459 -0.001775 -0.000375 18 Atom -0.030073 -0.014001 0.112801 19 Atom 0.072244 -0.017573 -0.038043 20 Atom 0.004212 0.003606 -0.000750 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.855 -1.733 -1.620 0.0374 0.0876 0.9955 1 H(1) Bbb -0.0046 -2.451 -0.874 -0.817 0.7105 0.6982 -0.0881 Bcc 0.0137 7.306 2.607 2.437 -0.7027 0.7105 -0.0362 Baa -0.0095 -1.277 -0.456 -0.426 0.1774 0.1866 0.9663 2 C(13) Bbb -0.0062 -0.838 -0.299 -0.280 0.1254 0.9696 -0.2102 Bcc 0.0158 2.115 0.755 0.706 0.9761 -0.1585 -0.1486 Baa -0.0040 -2.133 -0.761 -0.712 0.5093 0.7993 0.3189 3 H(1) Bbb -0.0033 -1.779 -0.635 -0.594 0.2068 -0.4735 0.8562 Bcc 0.0073 3.913 1.396 1.305 0.8353 -0.3701 -0.4065 Baa -0.0025 -1.344 -0.480 -0.448 0.3121 0.7007 0.6416 4 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 -0.4142 -0.5074 0.7556 Bcc 0.0047 2.506 0.894 0.836 0.8550 -0.5016 0.1319 Baa -0.0086 -1.159 -0.413 -0.386 0.0402 0.9966 -0.0713 5 C(13) Bbb -0.0050 -0.676 -0.241 -0.226 -0.2773 0.0797 0.9575 Bcc 0.0137 1.835 0.655 0.612 0.9599 -0.0187 0.2796 Baa -0.0062 -3.302 -1.178 -1.101 0.4209 0.7060 -0.5695 6 H(1) Bbb -0.0049 -2.592 -0.925 -0.865 -0.3047 0.7014 0.6444 Bcc 0.0110 5.893 2.103 1.966 0.8544 -0.0977 0.5103 Baa -0.0115 -1.538 -0.549 -0.513 0.1856 0.3490 0.9186 7 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 -0.4427 0.8643 -0.2389 Bcc 0.0156 2.095 0.748 0.699 0.8773 0.3623 -0.3149 Baa -0.0115 -6.116 -2.182 -2.040 0.6961 -0.3354 0.6348 8 H(1) Bbb -0.0071 -3.763 -1.343 -1.255 -0.0664 0.8503 0.5220 Bcc 0.0185 9.879 3.525 3.295 0.7148 0.4055 -0.5697 Baa -0.5528 -74.180 -26.469 -24.744 0.9661 0.0128 0.2578 9 C(13) Bbb -0.5489 -73.651 -26.281 -24.567 -0.1934 -0.6256 0.7558 Bcc 1.1017 147.831 52.750 49.311 -0.1710 0.7801 0.6019 Baa -0.0734 -39.152 -13.971 -13.060 0.9818 0.0807 0.1719 10 H(1) Bbb 0.0013 0.670 0.239 0.224 -0.1624 0.8262 0.5395 Bcc 0.0721 38.482 13.731 12.836 -0.0985 -0.5576 0.8242 Baa -0.0187 -2.510 -0.896 -0.837 -0.5603 -0.5313 0.6354 11 C(13) Bbb 0.0025 0.340 0.121 0.113 0.5945 0.2762 0.7552 Bcc 0.0162 2.170 0.774 0.724 -0.5767 0.8009 0.1611 Baa -0.0106 -5.654 -2.018 -1.886 -0.5346 -0.4592 0.7095 12 H(1) Bbb -0.0059 -3.167 -1.130 -1.057 0.4092 0.5938 0.6927 Bcc 0.0165 8.822 3.148 2.943 0.7394 -0.6607 0.1295 Baa -0.0098 -5.211 -1.859 -1.738 -0.5385 0.6168 0.5741 13 H(1) Bbb -0.0073 -3.874 -1.382 -1.292 0.6878 0.7153 -0.1234 Bcc 0.0170 9.084 3.242 3.030 0.4868 -0.3284 0.8094 Baa -0.0095 -5.085 -1.815 -1.696 -0.0691 0.9809 -0.1820 14 H(1) Bbb -0.0074 -3.956 -1.412 -1.320 -0.2571 0.1588 0.9533 Bcc 0.0169 9.042 3.226 3.016 0.9639 0.1126 0.2412 Baa -0.0034 0.246 0.088 0.082 -0.1602 -0.4277 0.8896 15 O(17) Bbb -0.0024 0.171 0.061 0.057 0.0766 0.8931 0.4432 Bcc 0.0058 -0.416 -0.149 -0.139 0.9841 -0.1391 0.1103 Baa -0.0033 0.242 0.086 0.081 0.2024 0.2276 0.9525 16 O(17) Bbb -0.0031 0.225 0.080 0.075 -0.1940 0.9627 -0.1888 Bcc 0.0065 -0.467 -0.167 -0.156 0.9599 0.1466 -0.2390 Baa -0.0023 -1.225 -0.437 -0.409 0.3746 -0.1601 0.9133 17 H(1) Bbb -0.0015 -0.784 -0.280 -0.262 -0.2225 0.9407 0.2561 Bcc 0.0038 2.009 0.717 0.670 0.9001 0.2991 -0.3168 Baa -0.0924 6.687 2.386 2.230 0.8880 0.3888 -0.2455 18 O(17) Bbb -0.0662 4.790 1.709 1.598 0.4413 -0.5705 0.6926 Bcc 0.1586 -11.477 -4.095 -3.828 -0.1293 0.7234 0.6782 Baa -0.0620 4.489 1.602 1.497 0.6341 -0.5604 -0.5328 19 O(17) Bbb -0.0506 3.659 1.306 1.221 0.5823 -0.1072 0.8059 Bcc 0.1126 -8.148 -2.907 -2.718 0.5087 0.8212 -0.2584 Baa -0.0057 -3.052 -1.089 -1.018 -0.5792 0.6024 0.5493 20 H(1) Bbb -0.0003 -0.163 -0.058 -0.054 0.0275 -0.6590 0.7517 Bcc 0.0060 3.215 1.147 1.072 0.8147 0.4505 0.3651 --------------------------------------------------------------------------------- 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 --- -7.5068 -0.0010 -0.0007 -0.0007 10.1120 18.1495 Low frequencies --- 45.8412 83.4734 95.1999 Diagonal vibrational polarizability: 22.8537218 31.1544636 16.9742008 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 -- 45.7641 83.4444 95.1856 Red. masses -- 1.8105 2.0389 1.8902 Frc consts -- 0.0022 0.0084 0.0101 IR Inten -- 0.0412 0.6388 1.4848 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.04 -0.02 -0.02 0.00 0.24 0.08 -0.06 0.16 2 6 0.06 -0.01 0.01 -0.03 -0.02 0.13 0.05 -0.03 0.10 3 1 0.10 -0.01 0.02 -0.11 -0.11 0.12 0.02 -0.10 0.09 4 1 0.06 0.01 0.04 0.00 0.01 0.11 0.09 0.02 0.11 5 6 0.01 -0.01 0.00 0.02 0.03 0.03 0.03 0.00 0.02 6 1 -0.02 -0.01 0.00 0.06 0.11 0.05 0.05 0.05 0.03 7 6 0.01 -0.04 -0.04 0.02 0.02 0.03 0.02 -0.04 0.00 8 1 0.03 -0.05 -0.04 0.05 0.04 0.03 0.06 0.00 0.01 9 6 0.01 -0.05 -0.07 0.02 0.00 -0.04 0.01 -0.05 -0.08 10 1 0.04 -0.25 -0.20 -0.03 0.01 -0.04 -0.01 -0.22 -0.20 11 6 -0.03 0.15 0.11 0.04 -0.02 -0.10 0.04 0.15 -0.02 12 1 -0.13 -0.06 0.54 -0.27 -0.27 0.20 0.42 0.39 -0.25 13 1 -0.05 0.64 0.18 0.19 0.43 -0.01 -0.04 -0.21 -0.10 14 1 0.04 0.02 -0.20 0.20 -0.26 -0.51 -0.18 0.44 0.27 15 8 -0.01 0.02 0.03 0.03 0.00 -0.08 0.01 0.02 -0.04 16 8 0.03 0.01 0.05 -0.08 -0.04 -0.12 -0.05 0.00 -0.07 17 1 0.01 -0.01 0.01 -0.03 0.00 -0.08 -0.04 0.01 -0.05 18 8 -0.03 -0.04 -0.06 0.00 0.01 0.06 -0.03 -0.05 0.04 19 8 -0.04 -0.03 -0.06 0.00 0.03 0.09 -0.07 0.00 0.05 20 1 -0.05 0.00 -0.04 0.02 -0.03 0.07 -0.04 -0.01 0.02 4 5 6 A A A Frequencies -- 158.5588 170.5886 193.4847 Red. masses -- 3.4671 2.4451 1.5197 Frc consts -- 0.0514 0.0419 0.0335 IR Inten -- 3.3617 7.8772 4.6129 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.10 -0.12 0.13 -0.07 0.39 -0.24 0.21 -0.46 2 6 -0.01 -0.02 0.10 -0.04 0.06 -0.01 -0.01 0.01 0.01 3 1 0.30 -0.10 0.14 -0.50 0.00 -0.08 0.53 0.03 0.08 4 1 -0.19 -0.08 0.39 0.21 0.22 -0.34 -0.34 -0.21 0.40 5 6 -0.02 0.04 -0.04 -0.01 0.07 -0.03 0.00 0.02 -0.02 6 1 -0.08 0.14 -0.04 -0.01 0.08 -0.03 0.00 0.04 -0.02 7 6 0.00 0.01 -0.13 -0.01 0.06 -0.03 0.00 0.03 0.00 8 1 0.01 -0.06 -0.14 0.01 0.10 -0.03 -0.01 0.08 0.00 9 6 0.02 -0.02 -0.05 0.02 -0.04 -0.06 0.01 0.00 -0.01 10 1 0.13 -0.02 -0.04 0.10 -0.15 -0.13 0.03 -0.02 -0.02 11 6 -0.08 -0.06 0.10 -0.04 -0.05 0.05 -0.01 -0.01 0.01 12 1 0.00 -0.02 0.08 0.02 -0.02 0.05 -0.01 -0.02 0.02 13 1 -0.26 -0.16 0.06 -0.15 -0.09 0.02 -0.03 -0.01 0.01 14 1 -0.07 -0.04 0.30 -0.04 -0.03 0.16 0.00 -0.02 0.03 15 8 0.01 -0.02 -0.03 0.02 0.03 -0.01 0.02 -0.01 -0.02 16 8 -0.02 0.07 -0.03 0.16 -0.17 0.00 0.08 -0.09 -0.02 17 1 0.04 0.12 0.07 0.27 -0.16 -0.15 0.13 -0.08 -0.09 18 8 -0.09 0.03 -0.19 -0.08 0.04 0.00 -0.01 0.00 0.06 19 8 0.18 -0.02 0.19 -0.05 0.05 0.08 -0.10 0.06 0.00 20 1 0.02 -0.23 0.35 0.00 -0.10 0.03 -0.02 0.05 -0.07 7 8 9 A A A Frequencies -- 230.9189 258.5941 275.7488 Red. masses -- 3.3154 2.9995 2.8723 Frc consts -- 0.1042 0.1182 0.1287 IR Inten -- 9.8335 3.7051 1.6853 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.08 -0.12 -0.06 0.07 -0.07 -0.09 0.18 -0.35 2 6 0.23 0.05 -0.01 -0.02 0.02 -0.05 -0.02 0.16 -0.10 3 1 0.36 0.06 0.01 -0.04 0.08 -0.05 0.12 0.39 -0.06 4 1 0.25 0.17 0.10 -0.05 -0.07 -0.10 -0.11 0.00 -0.11 5 6 -0.02 0.02 -0.02 0.06 -0.01 0.02 0.01 0.06 0.12 6 1 -0.01 0.01 -0.02 0.12 -0.03 0.03 0.05 -0.03 0.12 7 6 -0.09 -0.03 0.01 0.00 -0.07 0.03 0.00 0.02 0.11 8 1 -0.14 -0.03 0.01 -0.04 -0.22 0.01 0.05 -0.04 0.11 9 6 -0.13 0.07 0.06 -0.01 0.03 0.16 0.05 -0.11 -0.01 10 1 -0.21 0.26 0.19 -0.16 0.47 0.46 0.09 -0.52 -0.30 11 6 -0.08 0.04 -0.06 0.12 0.10 -0.02 0.08 -0.01 0.00 12 1 -0.15 0.03 -0.09 0.11 0.10 -0.05 0.15 0.01 -0.01 13 1 0.01 0.04 -0.04 0.33 0.13 0.02 0.13 0.00 0.00 14 1 -0.08 0.02 -0.13 0.06 0.14 -0.20 0.03 0.04 -0.05 15 8 -0.10 0.16 -0.04 0.08 -0.03 -0.02 0.01 0.04 0.04 16 8 0.04 -0.11 -0.03 0.07 -0.01 -0.02 -0.14 -0.11 -0.02 17 1 0.03 -0.17 -0.25 0.09 0.01 0.01 -0.12 -0.11 -0.05 18 8 0.01 -0.04 0.04 -0.19 -0.03 -0.14 -0.07 0.08 -0.04 19 8 0.09 -0.12 0.06 -0.08 -0.02 0.06 0.08 -0.08 -0.02 20 1 0.18 -0.36 -0.03 -0.18 -0.07 0.16 0.04 -0.13 0.02 10 11 12 A A A Frequencies -- 294.5068 371.8069 423.9630 Red. masses -- 4.8948 3.7708 2.2570 Frc consts -- 0.2501 0.3071 0.2390 IR Inten -- 5.7314 10.3709 30.7840 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.25 0.13 0.23 -0.14 -0.04 -0.07 0.17 -0.02 2 6 -0.21 0.04 0.07 0.14 0.02 0.01 -0.02 0.11 0.00 3 1 -0.25 -0.04 0.06 0.17 0.10 0.02 -0.08 0.21 -0.01 4 1 -0.31 -0.13 0.06 0.22 0.14 0.00 -0.04 0.00 -0.11 5 6 0.02 0.08 -0.01 0.05 -0.01 0.06 0.06 0.06 0.07 6 1 0.15 0.16 0.01 0.14 -0.03 0.07 0.01 0.08 0.06 7 6 -0.08 -0.01 0.09 -0.05 0.05 0.11 0.07 -0.01 -0.05 8 1 -0.11 0.03 0.08 -0.01 0.03 0.11 0.17 0.04 -0.03 9 6 -0.07 -0.09 0.00 -0.14 0.09 0.00 0.02 0.01 -0.15 10 1 -0.10 -0.28 -0.14 -0.12 -0.35 -0.31 -0.11 0.68 0.32 11 6 -0.03 0.01 -0.04 -0.19 0.00 -0.05 -0.09 0.00 0.00 12 1 0.02 0.03 -0.04 -0.28 0.00 -0.14 -0.05 -0.03 0.13 13 1 0.04 0.03 -0.03 -0.21 -0.07 -0.07 -0.33 0.02 -0.04 14 1 -0.08 0.06 -0.11 -0.12 -0.07 0.00 -0.05 -0.02 0.18 15 8 0.06 0.08 -0.08 0.20 -0.21 -0.02 0.10 0.01 0.05 16 8 0.23 0.20 -0.02 0.03 0.03 -0.04 -0.07 -0.03 0.00 17 1 -0.04 0.03 -0.12 0.07 0.11 0.21 0.00 0.02 0.07 18 8 -0.02 -0.04 0.10 -0.08 0.10 0.00 0.02 -0.09 0.04 19 8 0.06 -0.26 -0.06 0.00 -0.02 -0.04 -0.03 -0.09 -0.02 20 1 0.12 -0.30 -0.12 -0.16 0.25 0.12 -0.06 0.07 0.02 13 14 15 A A A Frequencies -- 459.6463 471.3115 532.6037 Red. masses -- 3.3326 1.1752 2.9369 Frc consts -- 0.4148 0.1538 0.4909 IR Inten -- 24.6756 129.2611 8.4513 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.15 0.06 0.02 -0.03 -0.01 -0.04 0.09 0.06 2 6 0.06 0.04 0.03 0.01 -0.02 0.00 -0.01 0.04 0.01 3 1 0.17 -0.10 0.04 0.02 -0.01 0.00 -0.05 -0.03 0.00 4 1 0.16 0.34 0.20 0.02 -0.01 0.00 -0.04 0.01 0.01 5 6 -0.12 0.09 -0.13 0.01 -0.02 0.01 0.03 0.05 -0.05 6 1 -0.25 0.13 -0.14 0.00 -0.02 0.01 -0.10 0.08 -0.06 7 6 -0.07 0.15 -0.08 0.01 0.02 0.00 0.06 0.03 -0.11 8 1 -0.19 0.32 -0.07 0.01 0.03 0.00 0.00 0.04 -0.13 9 6 0.10 -0.05 0.00 0.01 0.00 -0.03 0.05 0.28 0.10 10 1 0.13 0.26 0.22 0.00 0.09 0.04 0.27 -0.49 -0.43 11 6 0.15 0.00 0.03 -0.01 0.00 0.00 0.02 0.02 0.01 12 1 0.23 0.01 0.09 0.00 -0.01 0.02 -0.28 -0.02 -0.22 13 1 0.19 0.06 0.05 -0.05 0.00 -0.01 0.09 -0.13 0.00 14 1 0.07 0.07 -0.03 0.00 -0.01 0.03 0.21 -0.18 0.04 15 8 -0.01 -0.15 0.00 0.04 -0.04 0.02 0.04 0.01 0.04 16 8 -0.03 0.00 0.02 0.00 0.03 0.02 -0.05 -0.02 0.02 17 1 -0.03 0.03 0.13 -0.52 -0.29 -0.18 -0.17 -0.09 -0.02 18 8 -0.08 0.06 0.10 -0.02 0.04 -0.01 -0.01 -0.14 -0.01 19 8 -0.01 -0.15 -0.05 -0.03 0.04 0.01 -0.08 -0.11 0.02 20 1 -0.08 0.05 0.02 0.33 -0.60 -0.35 -0.04 -0.11 -0.02 16 17 18 A A A Frequencies -- 563.8147 596.6882 635.8302 Red. masses -- 2.8056 1.2142 3.0619 Frc consts -- 0.5255 0.2547 0.7293 IR Inten -- 5.3381 92.4887 4.1995 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.05 -0.04 0.01 -0.06 -0.03 0.14 -0.25 -0.24 2 6 -0.01 0.18 0.05 0.00 -0.04 -0.01 -0.02 0.07 0.04 3 1 0.00 0.32 0.06 0.01 -0.01 -0.01 0.09 0.46 0.08 4 1 0.06 0.27 0.00 0.01 -0.05 -0.01 0.13 0.22 -0.08 5 6 -0.09 0.08 0.02 -0.01 -0.04 0.03 -0.16 -0.06 0.16 6 1 -0.14 0.22 0.02 0.04 -0.07 0.03 0.00 0.06 0.19 7 6 -0.06 -0.08 -0.08 0.03 0.02 0.03 0.07 -0.02 0.06 8 1 -0.13 -0.17 -0.10 0.14 0.05 0.05 0.31 -0.10 0.08 9 6 -0.07 -0.08 0.08 0.04 0.05 -0.02 0.08 0.10 -0.06 10 1 -0.04 -0.18 0.01 0.03 0.04 -0.03 0.08 0.11 -0.06 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.02 12 1 0.05 0.03 -0.04 -0.03 -0.02 0.01 -0.05 -0.04 0.03 13 1 0.17 0.02 0.03 -0.05 -0.02 -0.01 -0.12 -0.04 -0.01 14 1 -0.09 0.08 -0.15 0.06 -0.05 0.07 0.16 -0.11 0.17 15 8 0.04 -0.11 -0.01 -0.03 0.01 0.00 -0.15 -0.08 -0.12 16 8 0.00 0.02 -0.01 -0.02 0.01 -0.02 0.12 0.06 -0.05 17 1 0.31 0.23 0.18 0.64 0.41 0.20 -0.20 -0.14 -0.17 18 8 0.13 -0.11 -0.03 -0.04 0.03 0.01 0.00 -0.04 -0.02 19 8 -0.02 0.10 0.02 -0.03 -0.03 -0.02 -0.02 -0.03 0.01 20 1 0.25 -0.35 -0.25 0.20 -0.47 -0.24 -0.11 0.17 0.11 19 20 21 A A A Frequencies -- 856.7449 920.4103 945.5844 Red. masses -- 2.3646 2.6231 3.0271 Frc consts -- 1.0226 1.3093 1.5947 IR Inten -- 7.5553 7.2779 48.3228 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.39 0.35 0.15 -0.35 0.03 0.00 -0.01 -0.06 2 6 0.02 0.16 -0.01 -0.09 -0.02 -0.08 0.02 -0.03 0.01 3 1 0.02 -0.37 -0.04 0.22 -0.39 -0.05 -0.01 0.08 0.01 4 1 -0.10 0.23 0.32 0.01 0.49 0.35 0.02 -0.10 -0.08 5 6 0.08 0.02 -0.13 -0.14 0.02 -0.02 0.06 0.02 0.02 6 1 0.24 -0.28 -0.13 -0.11 -0.28 -0.04 0.17 0.10 0.04 7 6 0.07 -0.05 0.15 0.03 0.10 0.14 0.10 0.18 0.01 8 1 0.06 -0.12 0.13 0.06 -0.12 0.11 0.21 0.12 0.01 9 6 0.02 0.01 -0.02 0.00 -0.02 0.00 0.02 -0.08 0.05 10 1 -0.15 0.01 -0.03 -0.10 0.01 0.01 0.30 0.01 0.15 11 6 0.00 0.02 -0.02 0.00 -0.01 -0.02 -0.15 -0.02 0.01 12 1 -0.07 -0.04 0.04 0.05 -0.02 0.07 0.05 0.13 -0.18 13 1 -0.19 -0.01 -0.06 -0.11 0.04 -0.03 0.34 0.03 0.10 14 1 0.09 -0.07 0.13 -0.01 0.01 0.05 -0.42 0.22 -0.45 15 8 -0.11 -0.08 -0.07 0.10 0.06 0.11 -0.06 -0.03 -0.09 16 8 -0.02 -0.01 0.08 0.01 0.01 -0.09 -0.02 0.00 0.08 17 1 0.00 -0.01 0.03 -0.01 0.01 -0.05 0.02 -0.01 -0.02 18 8 0.00 -0.02 -0.03 0.09 -0.05 -0.10 0.12 0.04 -0.10 19 8 0.00 0.01 0.00 -0.06 -0.03 0.04 -0.12 -0.10 0.07 20 1 0.02 -0.07 -0.02 -0.05 0.02 0.03 -0.03 0.00 -0.02 22 23 24 A A A Frequencies -- 969.3083 980.2757 998.9351 Red. masses -- 2.0173 3.4007 1.9413 Frc consts -- 1.1167 1.9254 1.1414 IR Inten -- 6.1351 1.1864 0.6613 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.08 -0.16 0.56 0.26 -0.01 0.00 -0.01 2 6 0.02 -0.04 0.02 0.10 0.10 0.03 0.00 0.00 0.00 3 1 -0.05 0.12 0.01 -0.20 -0.03 -0.01 -0.01 0.02 0.00 4 1 0.02 -0.18 -0.15 -0.11 -0.28 -0.03 0.00 -0.02 -0.02 5 6 0.02 0.03 0.00 0.03 -0.11 0.02 -0.01 0.01 -0.01 6 1 0.07 0.19 0.02 -0.18 -0.35 -0.02 -0.02 0.03 -0.01 7 6 -0.10 0.01 0.03 -0.03 -0.02 -0.06 -0.05 -0.08 -0.01 8 1 -0.30 -0.09 -0.01 0.01 0.03 -0.05 -0.10 -0.09 -0.02 9 6 -0.03 0.07 -0.01 -0.01 0.04 0.01 0.00 -0.08 -0.07 10 1 -0.25 -0.04 -0.11 0.06 -0.02 -0.03 -0.13 0.06 0.02 11 6 0.11 -0.06 -0.06 0.01 -0.05 -0.01 0.03 0.12 0.08 12 1 0.33 -0.14 0.40 0.24 -0.01 0.13 -0.56 0.04 -0.36 13 1 -0.41 0.21 -0.11 0.02 0.12 0.02 0.16 -0.35 0.03 14 1 0.07 0.04 0.32 -0.15 0.12 -0.05 0.43 -0.32 0.08 15 8 0.02 0.00 -0.06 -0.09 -0.06 0.19 0.02 0.01 0.00 16 8 -0.02 -0.01 0.07 0.07 0.03 -0.22 0.00 0.00 0.01 17 1 0.03 0.00 0.02 -0.04 0.03 0.01 0.01 0.00 0.01 18 8 0.10 0.05 -0.07 0.07 0.11 -0.02 0.09 0.12 -0.03 19 8 -0.08 -0.05 0.05 -0.07 -0.07 0.05 -0.07 -0.06 0.05 20 1 -0.02 0.02 0.00 -0.02 0.05 -0.01 0.00 0.05 -0.02 25 26 27 A A A Frequencies -- 1025.2466 1065.6724 1131.8688 Red. masses -- 3.5279 2.8071 2.6524 Frc consts -- 2.1848 1.8783 2.0021 IR Inten -- 31.3328 7.5262 5.5576 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.23 -0.01 0.03 -0.24 -0.23 0.02 0.02 0.10 2 6 0.10 -0.05 0.03 -0.03 -0.08 0.02 0.05 -0.08 -0.14 3 1 -0.16 0.11 0.00 0.05 0.20 0.04 0.02 -0.53 -0.17 4 1 -0.01 -0.45 -0.24 0.09 -0.02 -0.16 -0.08 -0.15 0.05 5 6 0.04 0.04 0.01 0.08 0.15 -0.09 0.01 0.26 0.11 6 1 0.02 0.10 0.02 -0.18 0.49 -0.09 0.09 0.38 0.14 7 6 -0.10 0.28 0.13 0.15 -0.05 0.03 -0.02 -0.07 0.00 8 1 -0.37 0.14 0.07 -0.12 -0.05 0.01 0.36 -0.19 0.03 9 6 -0.01 -0.06 -0.06 0.07 -0.08 0.12 -0.08 0.06 -0.07 10 1 -0.12 0.07 0.02 -0.15 -0.12 0.08 -0.09 0.06 -0.09 11 6 0.05 0.06 0.04 -0.06 0.07 -0.11 0.03 -0.06 0.07 12 1 -0.26 0.00 -0.14 -0.18 -0.06 0.07 0.15 0.03 -0.02 13 1 0.04 -0.17 0.00 -0.46 0.04 -0.19 0.28 0.00 0.13 14 1 0.27 -0.18 0.10 0.04 -0.02 0.14 -0.05 0.02 -0.07 15 8 -0.07 -0.05 0.05 -0.10 -0.05 0.11 -0.06 -0.07 0.02 16 8 0.02 0.01 -0.06 0.02 0.00 -0.08 0.02 0.01 -0.03 17 1 0.00 0.02 0.02 -0.03 0.01 0.04 -0.05 -0.01 0.04 18 8 0.00 -0.21 -0.07 -0.01 0.04 0.01 0.01 0.00 0.02 19 8 0.04 0.06 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.05 -0.08 0.07 0.03 -0.02 -0.04 0.04 0.02 -0.04 28 29 30 A A A Frequencies -- 1149.7904 1174.7345 1189.4804 Red. masses -- 2.2619 1.7590 2.6144 Frc consts -- 1.7618 1.4302 2.1794 IR Inten -- 8.9427 0.2175 7.5541 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.37 -0.21 0.06 -0.14 0.02 -0.10 0.15 -0.11 2 6 -0.12 0.00 0.07 -0.04 0.00 -0.03 0.06 -0.02 0.06 3 1 0.20 0.35 0.13 0.10 -0.11 -0.02 -0.17 0.21 0.04 4 1 0.14 0.34 -0.03 -0.01 0.13 0.08 0.03 -0.24 -0.18 5 6 0.18 -0.02 -0.10 0.07 0.03 0.07 -0.12 0.03 -0.16 6 1 0.35 -0.01 -0.07 0.36 -0.11 0.10 -0.36 0.27 -0.18 7 6 -0.02 -0.01 0.02 -0.16 -0.03 0.00 -0.01 -0.13 0.20 8 1 -0.08 0.09 0.01 -0.43 -0.25 -0.06 -0.12 -0.19 0.18 9 6 -0.09 0.07 -0.11 0.14 0.02 -0.01 0.10 0.09 -0.10 10 1 -0.19 0.08 -0.12 0.65 0.09 0.08 0.32 0.15 -0.04 11 6 0.04 -0.07 0.09 -0.06 0.03 -0.05 -0.07 -0.04 0.04 12 1 0.17 0.05 -0.04 -0.04 0.02 -0.03 0.14 0.10 -0.11 13 1 0.34 -0.01 0.15 -0.11 0.03 -0.06 0.24 0.05 0.10 14 1 -0.05 0.01 -0.09 -0.05 0.03 -0.06 -0.19 0.07 -0.22 15 8 -0.05 -0.01 0.07 -0.03 -0.01 0.02 0.06 0.02 0.02 16 8 0.00 -0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.01 0.01 17 1 -0.02 0.01 0.05 0.01 0.02 0.06 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1283.4499 1320.7490 1359.0428 Red. masses -- 1.3430 1.2345 1.3292 Frc consts -- 1.3034 1.2688 1.4465 IR Inten -- 4.3151 7.3890 0.0925 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.01 -0.15 0.03 0.01 0.12 -0.02 0.12 0.13 2 6 0.01 -0.02 0.05 -0.01 0.02 -0.05 0.00 0.01 -0.04 3 1 -0.06 0.11 0.05 0.04 -0.06 -0.04 0.02 0.03 -0.03 4 1 0.05 -0.10 -0.13 -0.05 0.10 0.12 -0.01 0.13 0.12 5 6 -0.04 0.06 -0.08 0.04 -0.06 0.02 0.00 -0.13 -0.04 6 1 0.38 -0.23 -0.05 -0.12 0.46 0.04 0.16 0.69 0.04 7 6 -0.07 -0.01 0.00 -0.04 -0.06 0.04 -0.01 0.07 0.00 8 1 0.69 0.05 0.09 0.09 0.76 0.15 0.20 -0.57 -0.05 9 6 -0.06 -0.02 0.03 -0.02 0.00 0.01 -0.03 -0.01 0.00 10 1 0.39 0.00 0.09 0.25 0.02 0.05 0.12 0.00 0.02 11 6 0.03 0.03 -0.04 0.01 0.01 -0.02 0.01 0.01 -0.01 12 1 -0.04 -0.06 0.11 0.00 -0.03 0.07 -0.01 -0.02 0.03 13 1 -0.07 -0.03 -0.06 0.00 -0.03 -0.02 0.00 -0.01 -0.01 14 1 0.10 -0.03 0.14 0.05 -0.02 0.07 0.03 -0.01 0.05 15 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 -0.02 -0.01 -0.02 0.00 0.03 0.00 0.00 0.01 18 8 0.01 -0.01 0.00 0.02 -0.01 -0.04 -0.01 0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 -0.06 -0.06 0.05 0.03 0.04 -0.03 34 35 36 A A A Frequencies -- 1386.2870 1404.0372 1408.7550 Red. masses -- 1.2777 1.1298 1.2138 Frc consts -- 1.4467 1.3122 1.4193 IR Inten -- 13.7135 29.5196 13.0503 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.14 0.00 -0.05 0.08 0.03 0.10 -0.15 -0.06 2 6 0.03 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.04 0.01 3 1 -0.12 0.07 -0.02 -0.04 0.08 -0.01 0.04 -0.15 0.01 4 1 0.01 0.04 0.10 0.02 0.06 0.06 -0.05 -0.12 -0.09 5 6 -0.11 0.00 -0.02 -0.03 0.01 0.00 0.03 -0.02 -0.01 6 1 0.72 0.15 0.11 0.16 -0.01 0.03 -0.17 0.04 -0.03 7 6 0.01 -0.03 -0.02 0.03 -0.01 0.00 -0.04 0.00 0.01 8 1 -0.10 0.27 0.00 -0.16 0.12 -0.01 0.15 0.01 0.04 9 6 0.08 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 10 1 -0.36 -0.03 -0.06 0.06 0.00 0.01 0.02 0.02 0.01 11 6 0.00 -0.02 0.03 -0.02 0.01 -0.02 0.09 -0.04 0.04 12 1 -0.11 0.04 -0.21 0.12 0.01 0.13 -0.39 -0.04 -0.38 13 1 -0.15 0.11 0.01 0.12 -0.09 0.00 -0.35 0.27 -0.01 14 1 -0.14 0.11 -0.14 0.09 -0.10 0.05 -0.27 0.32 -0.08 15 8 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.01 0.03 0.06 0.02 -0.09 0.03 0.01 -0.05 18 8 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 19 8 0.00 0.00 -0.01 0.01 -0.02 0.05 0.00 -0.01 0.02 20 1 -0.07 -0.06 0.06 0.54 0.54 -0.46 0.25 0.25 -0.21 37 38 39 A A A Frequencies -- 1416.9246 1444.1561 1448.2731 Red. masses -- 1.2865 1.7213 1.1341 Frc consts -- 1.5218 2.1151 1.4016 IR Inten -- 20.3643 20.9241 46.0986 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.40 0.25 -0.03 0.05 0.12 0.01 -0.01 -0.01 2 6 0.00 -0.13 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 1 0.04 0.50 0.01 0.16 0.08 0.02 0.00 -0.02 0.00 4 1 0.19 0.41 0.22 0.05 0.07 -0.04 -0.01 -0.01 -0.01 5 6 0.03 0.04 0.02 0.06 -0.01 0.00 0.00 0.00 0.00 6 1 -0.20 -0.15 -0.03 -0.21 0.02 -0.04 0.07 0.02 0.02 7 6 -0.01 0.00 0.00 -0.16 0.01 -0.01 0.03 -0.01 0.00 8 1 0.04 -0.03 0.01 0.50 0.01 0.06 -0.13 0.01 -0.02 9 6 -0.03 0.00 -0.01 0.16 0.01 0.04 -0.04 0.00 -0.01 10 1 0.12 0.01 0.02 -0.53 -0.05 -0.06 0.13 0.01 0.01 11 6 0.04 -0.01 0.01 -0.08 0.01 0.00 0.02 0.00 0.00 12 1 -0.16 -0.03 -0.12 0.24 0.14 -0.03 -0.05 -0.03 0.00 13 1 -0.12 0.09 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 14 1 -0.09 0.13 0.01 0.09 -0.19 -0.18 -0.02 0.04 0.04 15 8 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.04 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.04 0.02 17 1 0.00 0.00 0.00 0.11 0.00 -0.33 0.34 0.01 -0.89 18 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 20 1 -0.02 -0.03 0.02 0.07 0.10 -0.05 -0.12 -0.05 0.11 40 41 42 A A A Frequencies -- 1480.0451 1486.7377 1489.2467 Red. masses -- 1.0863 1.0660 1.0487 Frc consts -- 1.4020 1.3882 1.3704 IR Inten -- 7.1212 8.4446 6.8468 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.01 -0.03 0.01 -0.09 0.30 -0.26 0.55 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.04 3 1 0.00 -0.01 0.00 -0.08 -0.04 -0.01 0.19 0.43 0.03 4 1 0.01 0.01 0.00 0.02 0.04 0.03 -0.33 -0.39 0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.07 -0.02 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 1 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 9 6 0.03 -0.02 0.01 -0.05 -0.01 0.01 -0.01 0.00 0.00 10 1 -0.06 -0.01 0.01 0.17 0.01 0.05 0.03 0.00 0.01 11 6 -0.05 -0.03 -0.05 -0.01 -0.02 0.03 0.00 0.00 0.00 12 1 -0.09 0.04 -0.23 0.38 0.32 -0.41 0.04 0.03 -0.05 13 1 0.42 0.55 0.13 -0.34 0.35 0.00 -0.02 0.06 0.01 14 1 0.04 -0.01 0.66 0.33 -0.38 -0.16 0.03 -0.04 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 0.01 -0.01 0.00 0.01 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 -0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.8688 3004.1425 3029.9148 Red. masses -- 1.0619 1.0486 1.0823 Frc consts -- 1.4187 5.5758 5.8540 IR Inten -- 2.1976 12.1571 9.7436 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.21 0.29 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.66 -0.16 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.23 -0.04 -0.56 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.09 0.03 0.02 0.00 0.00 0.00 0.03 0.01 -0.16 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.08 8 1 -0.07 0.04 0.00 0.00 0.00 0.03 -0.12 -0.11 0.97 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 11 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 12 1 0.02 0.02 -0.03 -0.30 0.78 0.32 0.01 -0.03 -0.01 13 1 -0.02 0.03 0.00 0.07 0.03 -0.33 0.00 0.00 0.00 14 1 0.02 -0.02 0.00 -0.19 -0.20 0.02 0.01 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 -0.01 0.00 0.03 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 46 47 48 A A A Frequencies -- 3064.7396 3066.7362 3071.5932 Red. masses -- 1.0504 1.0689 1.0845 Frc consts -- 5.8132 5.9228 6.0285 IR Inten -- 15.1750 10.9508 15.0042 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 0.28 -0.10 -0.26 -0.17 0.06 0.01 0.01 0.00 2 6 0.00 -0.04 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 3 1 -0.05 -0.03 0.41 0.05 0.03 -0.39 0.00 0.00 0.01 4 1 -0.39 0.22 -0.19 0.23 -0.14 0.12 -0.01 0.00 0.00 5 6 0.01 0.00 -0.04 0.01 0.00 -0.07 0.00 0.00 0.00 6 1 -0.08 -0.04 0.54 -0.11 -0.06 0.79 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.10 -0.01 -0.01 0.12 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.14 0.36 0.13 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.15 -0.12 0.79 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.26 -0.05 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 -- 3125.0709 3143.2519 3150.5697 Red. masses -- 1.1000 1.1019 1.1032 Frc consts -- 6.3296 6.4142 6.4516 IR Inten -- 16.5306 15.4159 13.2119 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.64 0.43 -0.14 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 -0.09 -0.02 0.03 -0.03 0.03 -0.08 3 1 0.00 0.00 0.00 0.03 0.02 -0.39 -0.10 -0.05 0.72 4 1 0.00 0.00 0.00 0.36 -0.23 0.19 0.54 -0.32 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.07 0.10 0.00 -0.02 0.03 0.00 0.01 -0.01 11 6 -0.06 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.05 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.63 0.59 -0.08 -0.01 -0.01 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 -- 3185.5180 3733.8322 3803.8552 Red. masses -- 1.0883 1.0671 1.0674 Frc consts -- 6.5070 8.7656 9.1000 IR Inten -- 14.6137 71.3861 54.2814 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 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 0.00 0.00 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 0.01 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.57 0.80 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 -0.07 0.01 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 0.03 -0.05 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.45 0.86 -0.22 -0.04 0.07 -0.01 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 0.04 0.00 0.04 20 1 0.00 0.00 0.00 0.06 0.00 0.05 -0.69 0.01 -0.72 ------------------- - 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 -- 857.859751422.255332007.25605 X 0.99990 0.00918 0.01076 Y -0.00911 0.99994 -0.00660 Z -0.01082 0.00650 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10097 0.06090 0.04315 Rotational constants (GHZ): 2.10377 1.26893 0.89911 Zero-point vibrational energy 431153.9 (Joules/Mol) 103.04826 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.84 120.06 136.95 228.13 245.44 (Kelvin) 278.38 332.24 372.06 396.74 423.73 534.95 609.99 661.33 678.11 766.30 811.20 858.50 914.82 1232.66 1324.26 1360.48 1394.62 1410.40 1437.24 1475.10 1533.26 1628.50 1654.29 1690.18 1711.39 1846.60 1900.26 1955.36 1994.56 2020.09 2026.88 2038.64 2077.82 2083.74 2129.45 2139.08 2142.69 2166.61 4322.29 4359.37 4409.47 4412.34 4419.33 4496.27 4522.43 4532.96 4583.24 5372.15 5472.89 Zero-point correction= 0.164218 (Hartree/Particle) Thermal correction to Energy= 0.175402 Thermal correction to Enthalpy= 0.176346 Thermal correction to Gibbs Free Energy= 0.126908 Sum of electronic and zero-point Energies= -497.674523 Sum of electronic and thermal Energies= -497.663339 Sum of electronic and thermal Enthalpies= -497.662395 Sum of electronic and thermal Free Energies= -497.711833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.066 39.883 104.052 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.284 Vibrational 108.289 33.921 32.777 Vibration 1 0.595 1.979 4.993 Vibration 2 0.600 1.961 3.808 Vibration 3 0.603 1.953 3.551 Vibration 4 0.621 1.893 2.567 Vibration 5 0.626 1.879 2.429 Vibration 6 0.635 1.849 2.194 Vibration 7 0.653 1.794 1.872 Vibration 8 0.667 1.748 1.671 Vibration 9 0.677 1.718 1.560 Vibration 10 0.689 1.684 1.448 Vibration 11 0.744 1.530 1.072 Vibration 12 0.786 1.418 0.879 Vibration 13 0.818 1.340 0.767 Vibration 14 0.828 1.314 0.734 Vibration 15 0.888 1.178 0.581 Vibration 16 0.920 1.110 0.516 Vibration 17 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.423370D-58 -58.373280 -134.409445 Total V=0 0.145054D+18 17.161531 39.515885 Vib (Bot) 0.612452D-72 -72.212928 -166.276411 Vib (Bot) 1 0.451892D+01 0.655035 1.508273 Vib (Bot) 2 0.246669D+01 0.392115 0.902877 Vib (Bot) 3 0.215804D+01 0.334059 0.769200 Vib (Bot) 4 0.127558D+01 0.105708 0.243403 Vib (Bot) 5 0.118113D+01 0.072298 0.166471 Vib (Bot) 6 0.103308D+01 0.014133 0.032542 Vib (Bot) 7 0.852590D+00 -0.069260 -0.159477 Vib (Bot) 8 0.751625D+00 -0.123999 -0.285518 Vib (Bot) 9 0.698790D+00 -0.155654 -0.358405 Vib (Bot) 10 0.647729D+00 -0.188607 -0.434283 Vib (Bot) 11 0.489055D+00 -0.310642 -0.715280 Vib (Bot) 12 0.412904D+00 -0.384150 -0.884539 Vib (Bot) 13 0.370149D+00 -0.431623 -0.993848 Vib (Bot) 14 0.357487D+00 -0.446740 -1.028656 Vib (Bot) 15 0.299549D+00 -0.523532 -1.205478 Vib (Bot) 16 0.274637D+00 -0.561241 -1.292304 Vib (Bot) 17 0.251100D+00 -0.600154 -1.381906 Vib (V=0) 0.209837D+04 3.321883 7.648918 Vib (V=0) 1 0.504650D+01 0.702990 1.618694 Vib (V=0) 2 0.301686D+01 0.479554 1.104215 Vib (V=0) 3 0.271521D+01 0.433803 0.998868 Vib (V=0) 4 0.187008D+01 0.271859 0.625979 Vib (V=0) 5 0.178260D+01 0.251054 0.578074 Vib (V=0) 6 0.164771D+01 0.216882 0.499389 Vib (V=0) 7 0.148839D+01 0.172716 0.397693 Vib (V=0) 8 0.140274D+01 0.146977 0.338428 Vib (V=0) 9 0.135925D+01 0.133299 0.306932 Vib (V=0) 10 0.131826D+01 0.120002 0.276314 Vib (V=0) 11 0.119941D+01 0.078968 0.181830 Vib (V=0) 12 0.114845D+01 0.060113 0.138415 Vib (V=0) 13 0.112210D+01 0.050032 0.115204 Vib (V=0) 14 0.111465D+01 0.047139 0.108542 Vib (V=0) 15 0.108286D+01 0.034574 0.079609 Vib (V=0) 16 0.107046D+01 0.029571 0.068089 Vib (V=0) 17 0.105951D+01 0.025105 0.057806 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.560202D+06 5.748345 13.236053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000026 0.000001291 -0.000008119 2 6 0.000009362 0.000009987 -0.000003575 3 1 0.000001453 0.000004478 -0.000008681 4 1 0.000000519 -0.000001775 -0.000008963 5 6 -0.000012079 -0.000023460 0.000002298 6 1 0.000003504 -0.000000775 -0.000002016 7 6 -0.000002800 0.000027074 0.000004374 8 1 -0.000001581 0.000000284 0.000001251 9 6 0.000001093 -0.000009504 -0.000000090 10 1 -0.000000278 -0.000002880 0.000001859 11 6 -0.000002230 0.000000850 0.000002659 12 1 0.000000736 -0.000001080 0.000007411 13 1 -0.000001904 0.000002759 0.000003103 14 1 -0.000000158 -0.000001431 0.000001185 15 8 0.000007739 0.000003204 0.000002181 16 8 -0.000000246 -0.000001787 -0.000003273 17 1 -0.000001782 0.000007885 -0.000001797 18 8 0.000000544 -0.000015432 -0.000001763 19 8 -0.000002125 -0.000000510 0.000008842 20 1 0.000000209 0.000000822 0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027074 RMS 0.000006609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014201 RMS 0.000003069 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 --- 0.00038 0.00117 0.00162 0.00616 0.00730 Eigenvalues --- 0.01303 0.02066 0.02608 0.03991 0.04362 Eigenvalues --- 0.04467 0.04600 0.04810 0.05479 0.05605 Eigenvalues --- 0.05662 0.06499 0.07422 0.07801 0.11143 Eigenvalues --- 0.12048 0.12379 0.13042 0.13386 0.13966 Eigenvalues --- 0.14760 0.16039 0.17319 0.18630 0.19146 Eigenvalues --- 0.19868 0.21018 0.22856 0.25701 0.28432 Eigenvalues --- 0.29104 0.31390 0.31790 0.32399 0.33242 Eigenvalues --- 0.33377 0.33993 0.34355 0.34466 0.34518 Eigenvalues --- 0.35017 0.35220 0.35857 0.36250 0.37099 Eigenvalues --- 0.46416 0.50186 0.51989 0.57196 Angle between quadratic step and forces= 77.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029841 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 0.00000 -0.00001 -0.00001 2.05847 R2 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R3 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.86831 0.00001 0.00000 0.00005 0.00005 2.86836 R5 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R6 2.89439 -0.00001 0.00000 -0.00004 -0.00004 2.89435 R7 2.69228 -0.00001 0.00000 -0.00005 -0.00005 2.69222 R8 2.07041 0.00000 0.00000 0.00000 0.00000 2.07040 R9 2.80482 0.00000 0.00000 -0.00003 -0.00003 2.80480 R10 2.72114 0.00001 0.00000 0.00008 0.00008 2.72122 R11 2.04615 0.00000 0.00000 -0.00001 -0.00001 2.04614 R12 2.79850 0.00000 0.00000 -0.00001 -0.00001 2.79849 R13 2.07273 0.00000 0.00000 0.00000 0.00000 2.07272 R14 2.06392 0.00000 0.00000 0.00001 0.00001 2.06392 R15 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05829 R16 2.69070 0.00000 0.00000 -0.00001 -0.00001 2.69069 R17 1.83010 0.00000 0.00000 -0.00001 -0.00001 1.83009 R18 2.70396 0.00000 0.00000 0.00000 0.00000 2.70396 R19 1.82303 0.00000 0.00000 0.00000 0.00000 1.82303 A1 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A2 1.89769 0.00000 0.00000 -0.00001 -0.00001 1.89768 A3 1.92961 0.00000 0.00000 0.00002 0.00002 1.92963 A4 1.89432 0.00000 0.00000 0.00000 0.00000 1.89431 A5 1.93209 0.00000 0.00000 0.00004 0.00004 1.93213 A6 1.91498 0.00000 0.00000 -0.00006 -0.00006 1.91493 A7 1.92788 0.00000 0.00000 -0.00007 -0.00007 1.92781 A8 1.96376 0.00000 0.00000 -0.00001 -0.00001 1.96375 A9 1.95385 0.00001 0.00000 0.00004 0.00004 1.95389 A10 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A11 1.76782 0.00000 0.00000 0.00002 0.00002 1.76783 A12 1.95597 0.00000 0.00000 0.00002 0.00002 1.95599 A13 1.92159 0.00000 0.00000 0.00001 0.00001 1.92160 A14 1.95895 0.00000 0.00000 0.00004 0.00004 1.95899 A15 1.95357 0.00000 0.00000 -0.00002 -0.00002 1.95355 A16 1.91854 0.00000 0.00000 0.00002 0.00002 1.91856 A17 1.87283 0.00000 0.00000 -0.00004 -0.00004 1.87279 A18 1.83481 0.00000 0.00000 -0.00001 -0.00001 1.83480 A19 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 A20 2.11277 0.00000 0.00000 0.00002 0.00002 2.11279 A21 2.08634 0.00000 0.00000 0.00003 0.00003 2.08638 A22 1.93696 0.00000 0.00000 0.00003 0.00003 1.93698 A23 1.94326 0.00000 0.00000 -0.00001 -0.00001 1.94325 A24 1.94929 0.00000 0.00000 0.00000 0.00000 1.94929 A25 1.85808 0.00000 0.00000 -0.00002 -0.00002 1.85806 A26 1.87450 0.00000 0.00000 0.00001 0.00001 1.87450 A27 1.89806 0.00000 0.00000 0.00000 0.00000 1.89805 A28 1.90920 0.00000 0.00000 0.00001 0.00001 1.90920 A29 1.76474 -0.00001 0.00000 -0.00002 -0.00002 1.76472 A30 1.91757 0.00000 0.00000 -0.00001 -0.00001 1.91756 A31 1.76047 -0.00001 0.00000 -0.00001 -0.00001 1.76045 D1 -1.02652 0.00000 0.00000 0.00064 0.00064 -1.02588 D2 1.07960 0.00000 0.00000 0.00058 0.00058 1.08018 D3 -2.98235 0.00000 0.00000 0.00064 0.00064 -2.98171 D4 -3.12642 0.00000 0.00000 0.00059 0.00059 -3.12583 D5 -1.02031 0.00000 0.00000 0.00053 0.00053 -1.01977 D6 1.20093 0.00000 0.00000 0.00059 0.00059 1.20152 D7 1.06643 0.00000 0.00000 0.00061 0.00061 1.06704 D8 -3.11063 0.00000 0.00000 0.00055 0.00055 -3.11009 D9 -0.88939 0.00000 0.00000 0.00060 0.00060 -0.88879 D10 1.02762 0.00001 0.00000 0.00024 0.00024 1.02786 D11 -1.11560 0.00000 0.00000 0.00018 0.00018 -1.11542 D12 3.10913 0.00000 0.00000 0.00018 0.00018 3.10931 D13 -3.12415 0.00000 0.00000 0.00014 0.00014 -3.12401 D14 1.01581 0.00000 0.00000 0.00008 0.00008 1.01589 D15 -1.04265 0.00000 0.00000 0.00008 0.00008 -1.04256 D16 -1.19250 0.00000 0.00000 0.00017 0.00017 -1.19232 D17 2.94747 0.00000 0.00000 0.00012 0.00012 2.94759 D18 0.88901 0.00000 0.00000 0.00012 0.00012 0.88913 D19 -1.07475 0.00000 0.00000 -0.00015 -0.00015 -1.07490 D20 -3.12887 0.00000 0.00000 -0.00009 -0.00009 -3.12896 D21 1.15067 0.00000 0.00000 -0.00011 -0.00011 1.15056 D22 -0.46164 0.00000 0.00000 0.00016 0.00016 -0.46147 D23 2.89088 0.00000 0.00000 -0.00014 -0.00014 2.89074 D24 -2.60658 0.00000 0.00000 0.00011 0.00011 -2.60647 D25 0.74594 0.00000 0.00000 -0.00019 -0.00019 0.74575 D26 1.66603 0.00000 0.00000 0.00016 0.00016 1.66618 D27 -1.26464 0.00000 0.00000 -0.00014 -0.00014 -1.26479 D28 -1.34753 0.00000 0.00000 0.00005 0.00005 -1.34748 D29 0.76248 0.00000 0.00000 0.00002 0.00002 0.76250 D30 2.80450 0.00000 0.00000 0.00001 0.00001 2.80451 D31 1.34753 0.00000 0.00000 -0.00034 -0.00034 1.34719 D32 -0.71894 0.00000 0.00000 -0.00032 -0.00032 -0.71926 D33 -2.84453 0.00000 0.00000 -0.00031 -0.00031 -2.84484 D34 -1.58057 0.00000 0.00000 -0.00063 -0.00063 -1.58121 D35 2.63615 0.00000 0.00000 -0.00062 -0.00062 2.63552 D36 0.51055 0.00000 0.00000 -0.00061 -0.00061 0.50995 D37 -1.55145 0.00000 0.00000 0.00000 0.00000 -1.55145 D38 1.74718 0.00000 0.00000 -0.00005 -0.00005 1.74714 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001434 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-7.112876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5316 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4247 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4842 -DE/DX = 0.0 ! ! R10 R(7,18) 1.44 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4809 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0968 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0922 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9684 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4309 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9647 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5405 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7297 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5585 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5364 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7004 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7206 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4594 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.5154 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.9475 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.9181 -DE/DX = 0.0 ! ! A11 A(6,5,15) 101.2884 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.0688 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.099 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2398 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.9311 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9243 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.3053 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.1268 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.3014 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0529 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5387 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.9795 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3407 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.686 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.4602 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4008 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7507 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.3889 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1122 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.8687 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.8674 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.8152 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.8564 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -170.8759 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.1309 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.4593 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 68.8085 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.1021 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.2262 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -50.9585 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.8783 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.9193 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 178.1399 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -179.0008 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.2017 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -59.7392 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -68.3249 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 168.8775 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 50.9367 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.5787 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -179.2711 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 65.9286 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -26.4498 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 165.6352 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -149.3459 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 42.7391 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 95.4563 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -72.4587 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -77.2077 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 43.6871 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 160.6858 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 77.2076 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -41.1923 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -162.9796 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -90.5601 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 151.04 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 29.2526 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -88.8917 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 1 hours 47 minutes 28.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 23:21:59 2017.