Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204122/Gau-17604.inp" -scrdir="/scratch/8204122/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17609. 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-p290.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 0.06934 -2.77385 -0.23485 6 0.90716 -2.11402 0.0123 1 1.00985 -2.08858 1.10135 1 1.81817 -2.54407 -0.41962 6 0.66642 -0.71778 -0.5537 1 0.53088 -0.76329 -1.64311 6 -0.5535 0.00949 0.04089 1 -0.40835 0.18995 1.11346 6 -1.83587 -0.70944 -0.21344 1 -1.92038 -1.3075 -1.11992 6 -3.08067 -0.35392 0.5266 1 -3.56222 0.53775 0.09021 1 -2.87238 -0.11318 1.57686 1 -3.81594 -1.16662 0.49277 8 1.84963 0.1097 -0.4868 8 2.27048 0.22308 0.91145 1 3.14771 -0.19723 0.85853 8 -0.69992 1.31376 -0.59104 8 0.12582 2.28873 0.10876 1 1.01409 2.05846 -0.23053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0942 estimate D2E/DX2 ! ! R3 R(2,4) 1.0961 estimate D2E/DX2 ! ! R4 R(2,5) 1.5257 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5397 estimate D2E/DX2 ! ! R7 R(5,15) 1.4454 estimate D2E/DX2 ! ! R8 R(7,8) 1.0973 estimate D2E/DX2 ! ! R9 R(7,9) 1.492 estimate D2E/DX2 ! ! R10 R(7,18) 1.4567 estimate D2E/DX2 ! ! R11 R(9,10) 1.0893 estimate D2E/DX2 ! ! R12 R(9,11) 1.4912 estimate D2E/DX2 ! ! R13 R(11,12) 1.1034 estimate D2E/DX2 ! ! R14 R(11,13) 1.0974 estimate D2E/DX2 ! ! R15 R(11,14) 1.0965 estimate D2E/DX2 ! ! R16 R(15,16) 1.4646 estimate D2E/DX2 ! ! R17 R(16,17) 0.9742 estimate D2E/DX2 ! ! R18 R(18,19) 1.4567 estimate D2E/DX2 ! ! R19 R(19,20) 0.9784 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0927 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0982 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3086 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8643 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2702 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1213 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.4492 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4578 estimate D2E/DX2 ! ! A9 A(2,5,15) 112.1835 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.7414 estimate D2E/DX2 ! ! A11 A(6,5,15) 99.8215 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.1187 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.5085 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.8029 estimate D2E/DX2 ! ! A15 A(5,7,18) 109.5749 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.0736 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.8635 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.73 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.2364 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.1994 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6287 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.1445 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.642 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5778 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.5031 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.1045 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.6259 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.8883 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.9911 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.5048 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.9836 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.0904 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.704 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -168.4949 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.0516 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.2572 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 71.5439 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.1421 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.0635 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -49.2624 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 63.6781 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -61.3309 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -178.823 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -173.0575 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 61.9334 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -55.5587 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -64.6626 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 170.3284 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 52.8362 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.0258 estimate D2E/DX2 ! ! D20 D(6,5,15,16) -175.9947 estimate D2E/DX2 ! ! D21 D(7,5,15,16) 70.5281 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -30.1051 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 165.9445 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -154.8061 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 41.2436 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 89.6304 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -74.3199 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -86.1694 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 33.5884 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 151.9944 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 80.3506 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -38.4086 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -160.1727 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -83.5385 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 157.7023 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 35.9382 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 117.5839 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 76.5539 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 0.069342 -2.773849 -0.234850 2 6 0 0.907158 -2.114021 0.012304 3 1 0 1.009848 -2.088579 1.101346 4 1 0 1.818171 -2.544071 -0.419622 5 6 0 0.666417 -0.717779 -0.553697 6 1 0 0.530884 -0.763292 -1.643110 7 6 0 -0.553502 0.009492 0.040890 8 1 0 -0.408353 0.189945 1.113458 9 6 0 -1.835870 -0.709435 -0.213443 10 1 0 -1.920384 -1.307499 -1.119917 11 6 0 -3.080670 -0.353916 0.526598 12 1 0 -3.562224 0.537752 0.090205 13 1 0 -2.872380 -0.113178 1.576855 14 1 0 -3.815944 -1.166617 0.492771 15 8 0 1.849627 0.109701 -0.486800 16 8 0 2.270475 0.223077 0.911449 17 1 0 3.147710 -0.197230 0.858531 18 8 0 -0.699916 1.313758 -0.591036 19 8 0 0.125820 2.288728 0.108756 20 1 0 1.014095 2.058456 -0.230530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094712 0.000000 3 H 1.771882 1.094169 0.000000 4 H 1.773511 1.096106 1.781629 0.000000 5 C 2.164621 1.525715 2.176282 2.163297 0.000000 6 H 2.497710 2.169435 3.085098 2.514996 1.098754 7 C 2.865476 2.577528 2.823213 3.515336 1.539695 8 H 3.290927 2.872520 2.683861 3.844813 2.181398 9 C 2.809287 3.089988 3.424736 4.093949 2.525328 10 H 2.625364 3.150777 3.759036 3.999540 2.712916 11 C 4.044559 4.389219 4.480148 5.448922 3.916643 12 H 4.925508 5.197436 5.368786 6.221431 4.457844 13 H 4.360639 4.553691 4.381782 5.647692 4.174671 14 H 4.267092 4.841086 4.950621 5.871379 4.624728 15 O 3.398199 2.466230 2.838991 2.654809 1.445401 16 O 3.891086 2.851162 2.639885 3.103778 2.367460 17 H 4.160625 3.067615 2.864719 2.984797 2.902098 18 O 4.174585 3.833585 4.166935 4.610096 2.448551 19 O 5.074538 4.472582 4.574665 5.147736 3.125728 20 H 4.923794 4.180905 4.355664 4.676061 2.816522 6 7 8 9 10 6 H 0.000000 7 C 2.146845 0.000000 8 H 3.064228 1.097285 0.000000 9 C 2.765569 1.491982 2.146475 0.000000 10 H 2.564880 2.224928 3.084889 1.089274 0.000000 11 C 4.233030 2.598953 2.789528 1.491168 2.228586 12 H 4.631482 3.055143 3.333904 2.151273 2.750452 13 H 4.730014 2.784139 2.525480 2.152915 3.099238 14 H 4.859997 3.497278 3.719837 2.151382 2.492741 15 O 1.959146 2.462423 2.768707 3.785313 4.077043 16 O 3.244206 2.962826 2.686638 4.358558 4.902286 17 H 3.664207 3.796082 3.586151 5.123236 5.552705 18 O 2.633603 1.456667 2.062344 2.350804 2.939429 19 O 3.542307 2.379286 2.387395 3.597363 4.316183 20 H 3.192356 2.594086 2.705734 3.972885 4.553222 11 12 13 14 15 11 C 0.000000 12 H 1.103361 0.000000 13 H 1.097442 1.763441 0.000000 14 H 1.096474 1.769550 1.781933 0.000000 15 O 5.054676 5.459331 5.158071 5.889588 0.000000 16 O 5.395904 5.898630 5.196613 6.257079 1.464605 17 H 6.239186 6.793654 6.063377 7.040310 1.894503 18 O 3.114198 3.042874 3.384597 4.127533 2.821487 19 O 4.176091 4.082638 4.112623 5.255890 2.841541 20 H 4.812471 4.833023 4.804927 5.852652 2.135751 16 17 18 19 20 16 O 0.000000 17 H 0.974166 0.000000 18 O 3.502894 4.380474 0.000000 19 O 3.083954 3.984215 1.456748 0.000000 20 H 2.500245 3.290363 1.903253 0.978352 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 0.069341 -2.773849 -0.234850 2 6 0 0.907158 -2.114021 0.012304 3 1 0 1.009848 -2.088579 1.101346 4 1 0 1.818170 -2.544071 -0.419622 5 6 0 0.666417 -0.717779 -0.553697 6 1 0 0.530884 -0.763292 -1.643110 7 6 0 -0.553502 0.009492 0.040890 8 1 0 -0.408353 0.189945 1.113458 9 6 0 -1.835870 -0.709435 -0.213443 10 1 0 -1.920384 -1.307499 -1.119917 11 6 0 -3.080670 -0.353915 0.526598 12 1 0 -3.562224 0.537753 0.090205 13 1 0 -2.872380 -0.113178 1.576855 14 1 0 -3.815944 -1.166616 0.492771 15 8 0 1.849627 0.109701 -0.486800 16 8 0 2.270475 0.223077 0.911449 17 1 0 3.147710 -0.197230 0.858531 18 8 0 -0.699916 1.313758 -0.591036 19 8 0 0.125820 2.288728 0.108756 20 1 0 1.014095 2.058456 -0.230530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0470240 1.2198889 0.8714591 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 502.5454092945 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 = 502.5339003248 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 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) = -497.833564907 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -- -19.33067 -19.32424 -19.30353 -19.29124 -10.35834 Alpha occ. eigenvalues -- -10.34690 -10.31302 -10.29288 -10.28767 -1.23346 Alpha occ. eigenvalues -- -1.20301 -1.03505 -1.00273 -0.89184 -0.85803 Alpha occ. eigenvalues -- -0.78661 -0.71678 -0.68223 -0.62308 -0.61976 Alpha occ. eigenvalues -- -0.58485 -0.56423 -0.55314 -0.53681 -0.52220 Alpha occ. eigenvalues -- -0.49987 -0.49215 -0.48341 -0.47809 -0.46962 Alpha occ. eigenvalues -- -0.44949 -0.43455 -0.41490 -0.38576 -0.36835 Alpha occ. eigenvalues -- -0.34743 -0.29440 Alpha virt. eigenvalues -- 0.02444 0.03182 0.03620 0.04286 0.05017 Alpha virt. eigenvalues -- 0.05301 0.05734 0.06213 0.06678 0.07438 Alpha virt. eigenvalues -- 0.07656 0.08478 0.09919 0.10231 0.11176 Alpha virt. eigenvalues -- 0.11530 0.11684 0.11926 0.12118 0.12454 Alpha virt. eigenvalues -- 0.12817 0.13844 0.14152 0.14385 0.15042 Alpha virt. eigenvalues -- 0.15215 0.16024 0.16454 0.16587 0.17411 Alpha virt. eigenvalues -- 0.18412 0.18559 0.19700 0.20235 0.20769 Alpha virt. eigenvalues -- 0.21324 0.21756 0.21893 0.22563 0.23000 Alpha virt. eigenvalues -- 0.23124 0.23674 0.24013 0.24637 0.24994 Alpha virt. eigenvalues -- 0.25633 0.26417 0.26866 0.27167 0.28287 Alpha virt. eigenvalues -- 0.28370 0.28692 0.28788 0.30079 0.30681 Alpha virt. eigenvalues -- 0.31175 0.31556 0.31945 0.32390 0.32724 Alpha virt. eigenvalues -- 0.33388 0.33803 0.34565 0.34876 0.35335 Alpha virt. eigenvalues -- 0.36121 0.36637 0.37051 0.37591 0.38069 Alpha virt. eigenvalues -- 0.38310 0.38862 0.39402 0.39774 0.39898 Alpha virt. eigenvalues -- 0.40460 0.40672 0.40921 0.41606 0.41751 Alpha virt. eigenvalues -- 0.42947 0.43592 0.43750 0.44028 0.44780 Alpha virt. eigenvalues -- 0.44949 0.45266 0.45391 0.45695 0.46609 Alpha virt. eigenvalues -- 0.47612 0.47836 0.48508 0.48874 0.49326 Alpha virt. eigenvalues -- 0.50273 0.50456 0.50929 0.51693 0.52253 Alpha virt. eigenvalues -- 0.52692 0.53477 0.54051 0.54613 0.54991 Alpha virt. eigenvalues -- 0.55721 0.56269 0.56662 0.57008 0.57600 Alpha virt. eigenvalues -- 0.57959 0.58448 0.58949 0.60313 0.60750 Alpha virt. eigenvalues -- 0.61411 0.63345 0.63628 0.64704 0.64938 Alpha virt. eigenvalues -- 0.65138 0.66432 0.66728 0.67773 0.68697 Alpha virt. eigenvalues -- 0.69386 0.70020 0.71201 0.71629 0.73620 Alpha virt. eigenvalues -- 0.73924 0.74201 0.74580 0.75276 0.76524 Alpha virt. eigenvalues -- 0.77077 0.77374 0.78013 0.78603 0.79153 Alpha virt. eigenvalues -- 0.79245 0.80855 0.81176 0.82696 0.83054 Alpha virt. eigenvalues -- 0.83592 0.84040 0.84215 0.85438 0.86234 Alpha virt. eigenvalues -- 0.86589 0.87433 0.87914 0.88598 0.89455 Alpha virt. eigenvalues -- 0.89739 0.90330 0.90652 0.91772 0.92218 Alpha virt. eigenvalues -- 0.92447 0.92883 0.93388 0.94173 0.94505 Alpha virt. eigenvalues -- 0.95918 0.96652 0.96813 0.96964 0.97757 Alpha virt. eigenvalues -- 0.98131 0.99407 0.99858 1.00044 1.00604 Alpha virt. eigenvalues -- 1.01560 1.01736 1.02626 1.04188 1.04541 Alpha virt. eigenvalues -- 1.04610 1.05119 1.06190 1.06625 1.07494 Alpha virt. eigenvalues -- 1.08554 1.08695 1.09457 1.09845 1.10446 Alpha virt. eigenvalues -- 1.10651 1.11538 1.12450 1.13113 1.13469 Alpha virt. eigenvalues -- 1.14216 1.15494 1.15788 1.16949 1.17104 Alpha virt. eigenvalues -- 1.17908 1.19278 1.19597 1.20212 1.20700 Alpha virt. eigenvalues -- 1.21203 1.22416 1.22941 1.23732 1.24161 Alpha virt. eigenvalues -- 1.25012 1.25716 1.26010 1.27733 1.28216 Alpha virt. eigenvalues -- 1.28729 1.28855 1.29664 1.31184 1.32466 Alpha virt. eigenvalues -- 1.33338 1.33604 1.34754 1.35025 1.36453 Alpha virt. eigenvalues -- 1.37582 1.38061 1.38486 1.39029 1.40025 Alpha virt. eigenvalues -- 1.41339 1.42363 1.42607 1.43677 1.43778 Alpha virt. eigenvalues -- 1.44905 1.46130 1.46790 1.47643 1.49262 Alpha virt. eigenvalues -- 1.49682 1.50194 1.51522 1.52232 1.52730 Alpha virt. eigenvalues -- 1.54327 1.54555 1.55331 1.55706 1.56192 Alpha virt. eigenvalues -- 1.57564 1.58483 1.58988 1.59030 1.59508 Alpha virt. eigenvalues -- 1.60430 1.60965 1.61247 1.61926 1.62937 Alpha virt. eigenvalues -- 1.63430 1.64398 1.65833 1.66535 1.67838 Alpha virt. eigenvalues -- 1.68674 1.68876 1.70021 1.70791 1.71262 Alpha virt. eigenvalues -- 1.72496 1.73108 1.73131 1.73667 1.75053 Alpha virt. eigenvalues -- 1.75617 1.76615 1.77044 1.78000 1.78463 Alpha virt. eigenvalues -- 1.80158 1.80590 1.80886 1.82358 1.83366 Alpha virt. eigenvalues -- 1.84296 1.85414 1.85856 1.87238 1.88292 Alpha virt. eigenvalues -- 1.89087 1.89297 1.89861 1.90448 1.91878 Alpha virt. eigenvalues -- 1.93841 1.94322 1.94669 1.96420 1.98051 Alpha virt. eigenvalues -- 1.99111 2.00685 2.01626 2.02272 2.03124 Alpha virt. eigenvalues -- 2.05106 2.06125 2.06714 2.07822 2.10228 Alpha virt. eigenvalues -- 2.11059 2.11947 2.12821 2.13446 2.14053 Alpha virt. eigenvalues -- 2.14441 2.15326 2.15539 2.17108 2.18264 Alpha virt. eigenvalues -- 2.19310 2.21399 2.21979 2.22516 2.23625 Alpha virt. eigenvalues -- 2.25828 2.26948 2.27906 2.28743 2.30534 Alpha virt. eigenvalues -- 2.31007 2.31283 2.32726 2.34645 2.34943 Alpha virt. eigenvalues -- 2.36808 2.37773 2.38596 2.40935 2.42928 Alpha virt. eigenvalues -- 2.43769 2.44259 2.46621 2.48160 2.49982 Alpha virt. eigenvalues -- 2.51988 2.53210 2.54358 2.55894 2.57777 Alpha virt. eigenvalues -- 2.60341 2.62483 2.63260 2.64550 2.66478 Alpha virt. eigenvalues -- 2.69231 2.70305 2.71018 2.74461 2.75649 Alpha virt. eigenvalues -- 2.75789 2.77930 2.78202 2.80723 2.83258 Alpha virt. eigenvalues -- 2.83895 2.85526 2.87389 2.89159 2.90608 Alpha virt. eigenvalues -- 2.94573 2.95861 2.96204 2.97611 3.00078 Alpha virt. eigenvalues -- 3.01258 3.03353 3.05893 3.07755 3.09449 Alpha virt. eigenvalues -- 3.10569 3.12219 3.13861 3.15268 3.16571 Alpha virt. eigenvalues -- 3.18768 3.19718 3.21286 3.21973 3.22590 Alpha virt. eigenvalues -- 3.25931 3.26848 3.28859 3.29110 3.32273 Alpha virt. eigenvalues -- 3.34174 3.35517 3.37454 3.38487 3.40481 Alpha virt. eigenvalues -- 3.41176 3.42814 3.43557 3.44300 3.44732 Alpha virt. eigenvalues -- 3.46555 3.47433 3.48261 3.49421 3.51434 Alpha virt. eigenvalues -- 3.52409 3.53790 3.54824 3.56743 3.57942 Alpha virt. eigenvalues -- 3.59636 3.60469 3.63971 3.64525 3.65379 Alpha virt. eigenvalues -- 3.65773 3.67679 3.69098 3.70439 3.72292 Alpha virt. eigenvalues -- 3.72969 3.74473 3.75234 3.76201 3.77000 Alpha virt. eigenvalues -- 3.78492 3.80314 3.81175 3.83039 3.83267 Alpha virt. eigenvalues -- 3.85990 3.86936 3.87887 3.90586 3.91294 Alpha virt. eigenvalues -- 3.92731 3.93235 3.95031 3.97553 3.98199 Alpha virt. eigenvalues -- 4.00409 4.01929 4.02179 4.02799 4.04114 Alpha virt. eigenvalues -- 4.04816 4.06466 4.08081 4.08979 4.10053 Alpha virt. eigenvalues -- 4.11606 4.11722 4.12953 4.14500 4.16188 Alpha virt. eigenvalues -- 4.17406 4.18005 4.18750 4.20759 4.22499 Alpha virt. eigenvalues -- 4.23479 4.25905 4.27595 4.28163 4.31226 Alpha virt. eigenvalues -- 4.31610 4.34608 4.35789 4.38042 4.39002 Alpha virt. eigenvalues -- 4.39524 4.40083 4.42539 4.43382 4.45088 Alpha virt. eigenvalues -- 4.45291 4.47722 4.48565 4.49966 4.51962 Alpha virt. eigenvalues -- 4.52303 4.53566 4.54967 4.57036 4.58895 Alpha virt. eigenvalues -- 4.59575 4.60986 4.62524 4.65039 4.65368 Alpha virt. eigenvalues -- 4.67389 4.68924 4.70549 4.71764 4.73189 Alpha virt. eigenvalues -- 4.75134 4.75961 4.77367 4.81888 4.83016 Alpha virt. eigenvalues -- 4.84500 4.85222 4.87860 4.90635 4.91441 Alpha virt. eigenvalues -- 4.92678 4.95593 4.96157 4.97088 4.97835 Alpha virt. eigenvalues -- 4.99967 5.01067 5.02548 5.05439 5.06878 Alpha virt. eigenvalues -- 5.08100 5.08437 5.10337 5.11704 5.12469 Alpha virt. eigenvalues -- 5.15161 5.16268 5.17629 5.20119 5.21097 Alpha virt. eigenvalues -- 5.21746 5.23854 5.25022 5.25387 5.29392 Alpha virt. eigenvalues -- 5.31271 5.32260 5.33185 5.35818 5.38097 Alpha virt. eigenvalues -- 5.40256 5.43433 5.48035 5.48939 5.50115 Alpha virt. eigenvalues -- 5.54778 5.57622 5.57796 5.59401 5.63089 Alpha virt. eigenvalues -- 5.68813 5.72417 5.75484 5.80281 5.83227 Alpha virt. eigenvalues -- 5.86145 5.87653 5.91329 5.93652 5.95161 Alpha virt. eigenvalues -- 5.97372 6.01053 6.02907 6.09906 6.14726 Alpha virt. eigenvalues -- 6.16023 6.27514 6.30026 6.32228 6.36540 Alpha virt. eigenvalues -- 6.38230 6.40678 6.42634 6.47828 6.48399 Alpha virt. eigenvalues -- 6.50965 6.53709 6.54862 6.56022 6.58574 Alpha virt. eigenvalues -- 6.61722 6.62967 6.66309 6.66637 6.73359 Alpha virt. eigenvalues -- 6.73995 6.77064 6.79766 6.80274 6.82713 Alpha virt. eigenvalues -- 6.87371 6.89319 6.91806 6.94250 6.95969 Alpha virt. eigenvalues -- 6.96767 6.99330 7.00928 7.03049 7.05600 Alpha virt. eigenvalues -- 7.08682 7.08810 7.11833 7.15191 7.16034 Alpha virt. eigenvalues -- 7.23873 7.24990 7.33337 7.35699 7.41970 Alpha virt. eigenvalues -- 7.49919 7.55669 7.63878 7.68858 7.71869 Alpha virt. eigenvalues -- 7.77281 7.85457 8.10511 8.14341 8.30116 Alpha virt. eigenvalues -- 8.32750 14.49485 15.00645 15.31490 15.45766 Alpha virt. eigenvalues -- 16.15289 16.87368 17.31182 18.44305 19.30916 Beta occ. eigenvalues -- -19.33067 -19.32423 -19.30199 -19.29072 -10.35828 Beta occ. eigenvalues -- -10.34768 -10.30201 -10.29277 -10.28833 -1.23333 Beta occ. eigenvalues -- -1.20020 -1.03467 -0.99849 -0.88034 -0.84969 Beta occ. eigenvalues -- -0.78424 -0.71120 -0.66835 -0.61944 -0.61758 Beta occ. eigenvalues -- -0.58220 -0.56048 -0.55233 -0.53191 -0.51663 Beta occ. eigenvalues -- -0.49004 -0.48740 -0.48160 -0.47584 -0.46506 Beta occ. eigenvalues -- -0.44820 -0.43001 -0.41393 -0.38530 -0.36538 Beta occ. eigenvalues -- -0.34495 Beta virt. eigenvalues -- -0.00669 0.02495 0.03355 0.03739 0.04451 Beta virt. eigenvalues -- 0.05166 0.05427 0.06019 0.06441 0.06749 Beta virt. eigenvalues -- 0.07547 0.07772 0.08609 0.10037 0.10445 Beta virt. eigenvalues -- 0.11319 0.11670 0.11957 0.12113 0.12367 Beta virt. eigenvalues -- 0.12717 0.12999 0.13905 0.14257 0.14501 Beta virt. eigenvalues -- 0.15191 0.15422 0.16157 0.16639 0.16828 Beta virt. eigenvalues -- 0.17732 0.18484 0.18678 0.19826 0.20379 Beta virt. eigenvalues -- 0.20861 0.21460 0.21898 0.22004 0.22649 Beta virt. eigenvalues -- 0.23289 0.23406 0.23789 0.24230 0.24751 Beta virt. eigenvalues -- 0.25078 0.25720 0.26537 0.27126 0.27348 Beta virt. eigenvalues -- 0.28401 0.28483 0.28819 0.28887 0.30177 Beta virt. eigenvalues -- 0.30900 0.31301 0.31717 0.31941 0.32607 Beta virt. eigenvalues -- 0.32858 0.33566 0.33860 0.34631 0.35055 Beta virt. eigenvalues -- 0.35876 0.36281 0.36768 0.37175 0.37717 Beta virt. eigenvalues -- 0.38172 0.38445 0.38964 0.39519 0.39913 Beta virt. eigenvalues -- 0.39997 0.40552 0.40721 0.41364 0.41741 Beta virt. eigenvalues -- 0.41867 0.43159 0.43597 0.43845 0.44021 Beta virt. eigenvalues -- 0.44831 0.45168 0.45298 0.45589 0.45726 Beta virt. eigenvalues -- 0.46785 0.47695 0.47926 0.48650 0.49026 Beta virt. eigenvalues -- 0.49391 0.50267 0.50558 0.51044 0.51777 Beta virt. eigenvalues -- 0.52318 0.52791 0.53525 0.54164 0.54696 Beta virt. eigenvalues -- 0.55054 0.55759 0.56358 0.56735 0.57017 Beta virt. eigenvalues -- 0.57963 0.58090 0.58535 0.58954 0.60352 Beta virt. eigenvalues -- 0.60890 0.61429 0.63398 0.63732 0.64743 Beta virt. eigenvalues -- 0.64886 0.65291 0.66483 0.66752 0.67812 Beta virt. eigenvalues -- 0.68891 0.69421 0.70059 0.71158 0.71629 Beta virt. eigenvalues -- 0.73605 0.73963 0.74190 0.74831 0.75265 Beta virt. eigenvalues -- 0.76710 0.77177 0.77444 0.78131 0.78718 Beta virt. eigenvalues -- 0.79239 0.79309 0.80892 0.81305 0.82714 Beta virt. eigenvalues -- 0.83102 0.83704 0.84060 0.84455 0.85483 Beta virt. eigenvalues -- 0.86262 0.86664 0.87474 0.87989 0.88667 Beta virt. eigenvalues -- 0.89546 0.89919 0.90477 0.90642 0.91823 Beta virt. eigenvalues -- 0.92265 0.92451 0.92905 0.93430 0.94216 Beta virt. eigenvalues -- 0.94579 0.95978 0.96699 0.96857 0.97075 Beta virt. eigenvalues -- 0.97755 0.98197 0.99477 0.99935 1.00080 Beta virt. eigenvalues -- 1.00707 1.01557 1.01814 1.02699 1.04226 Beta virt. eigenvalues -- 1.04521 1.04647 1.05109 1.06299 1.06656 Beta virt. eigenvalues -- 1.07495 1.08591 1.08758 1.09458 1.09805 Beta virt. eigenvalues -- 1.10528 1.10816 1.11620 1.12451 1.13199 Beta virt. eigenvalues -- 1.13450 1.14157 1.15571 1.15906 1.16984 Beta virt. eigenvalues -- 1.17129 1.17958 1.19505 1.19618 1.20330 Beta virt. eigenvalues -- 1.20636 1.21219 1.22541 1.23049 1.23720 Beta virt. eigenvalues -- 1.24251 1.25067 1.25707 1.26072 1.27730 Beta virt. eigenvalues -- 1.28220 1.28706 1.29001 1.29655 1.31230 Beta virt. eigenvalues -- 1.32422 1.33350 1.33649 1.34782 1.35069 Beta virt. eigenvalues -- 1.36415 1.37700 1.38068 1.38518 1.39077 Beta virt. eigenvalues -- 1.40124 1.41500 1.42393 1.42654 1.43708 Beta virt. eigenvalues -- 1.43774 1.44907 1.46379 1.46889 1.47682 Beta virt. eigenvalues -- 1.49338 1.49818 1.50472 1.51522 1.52306 Beta virt. eigenvalues -- 1.52781 1.54410 1.54621 1.55398 1.55823 Beta virt. eigenvalues -- 1.56308 1.57683 1.58619 1.59101 1.59114 Beta virt. eigenvalues -- 1.59590 1.60463 1.61188 1.61417 1.62043 Beta virt. eigenvalues -- 1.63125 1.63598 1.64526 1.65994 1.66642 Beta virt. eigenvalues -- 1.67929 1.68956 1.69048 1.70162 1.70946 Beta virt. eigenvalues -- 1.71293 1.72662 1.73133 1.73269 1.73875 Beta virt. eigenvalues -- 1.75198 1.75683 1.76749 1.77173 1.78292 Beta virt. eigenvalues -- 1.78595 1.80544 1.80729 1.80959 1.82565 Beta virt. eigenvalues -- 1.83501 1.84368 1.85545 1.86023 1.87396 Beta virt. eigenvalues -- 1.88419 1.89301 1.89422 1.89974 1.90510 Beta virt. eigenvalues -- 1.91979 1.94043 1.94396 1.94765 1.96473 Beta virt. eigenvalues -- 1.98263 1.99297 2.00799 2.01792 2.02392 Beta virt. eigenvalues -- 2.03340 2.05382 2.06287 2.06782 2.08230 Beta virt. eigenvalues -- 2.10570 2.11489 2.12172 2.12862 2.13673 Beta virt. eigenvalues -- 2.14097 2.14535 2.15458 2.15720 2.17213 Beta virt. eigenvalues -- 2.18316 2.19504 2.21620 2.22107 2.22688 Beta virt. eigenvalues -- 2.23681 2.26066 2.27097 2.28147 2.28865 Beta virt. eigenvalues -- 2.30629 2.31211 2.31312 2.32818 2.34789 Beta virt. eigenvalues -- 2.35200 2.36947 2.37902 2.38753 2.41008 Beta virt. eigenvalues -- 2.43222 2.43816 2.44610 2.46830 2.48328 Beta virt. eigenvalues -- 2.50098 2.52103 2.53484 2.54436 2.55945 Beta virt. eigenvalues -- 2.57896 2.60700 2.62571 2.63360 2.64692 Beta virt. eigenvalues -- 2.66557 2.69403 2.70396 2.71363 2.74683 Beta virt. eigenvalues -- 2.75771 2.75931 2.78029 2.78575 2.80799 Beta virt. eigenvalues -- 2.83362 2.84108 2.85665 2.87586 2.89369 Beta virt. eigenvalues -- 2.90732 2.94732 2.95935 2.96756 2.97987 Beta virt. eigenvalues -- 3.00342 3.01649 3.03712 3.06143 3.08027 Beta virt. eigenvalues -- 3.09622 3.11370 3.12497 3.14242 3.15446 Beta virt. eigenvalues -- 3.17247 3.19269 3.20033 3.21849 3.22235 Beta virt. eigenvalues -- 3.23273 3.26132 3.27059 3.29380 3.29950 Beta virt. eigenvalues -- 3.32698 3.34470 3.36048 3.38211 3.38986 Beta virt. eigenvalues -- 3.40846 3.41410 3.43457 3.43793 3.44542 Beta virt. eigenvalues -- 3.45028 3.46826 3.48150 3.48610 3.49732 Beta virt. eigenvalues -- 3.51899 3.52577 3.53998 3.55119 3.57125 Beta virt. eigenvalues -- 3.59011 3.59971 3.61129 3.64247 3.65126 Beta virt. eigenvalues -- 3.65675 3.66127 3.68068 3.69593 3.71056 Beta virt. eigenvalues -- 3.73003 3.73231 3.75152 3.76171 3.76436 Beta virt. eigenvalues -- 3.77691 3.79148 3.80816 3.81745 3.83600 Beta virt. eigenvalues -- 3.84019 3.86762 3.87236 3.88340 3.91270 Beta virt. eigenvalues -- 3.91566 3.93132 3.93457 3.95701 3.97838 Beta virt. eigenvalues -- 3.98378 4.00710 4.02200 4.02614 4.03201 Beta virt. eigenvalues -- 4.04293 4.04985 4.06703 4.08319 4.09355 Beta virt. eigenvalues -- 4.10310 4.11865 4.11944 4.13564 4.14705 Beta virt. eigenvalues -- 4.16528 4.17792 4.18418 4.19049 4.21022 Beta virt. eigenvalues -- 4.22855 4.24180 4.25989 4.27866 4.28537 Beta virt. eigenvalues -- 4.31577 4.31933 4.35089 4.36085 4.38532 Beta virt. eigenvalues -- 4.39164 4.39866 4.40267 4.42747 4.43601 Beta virt. eigenvalues -- 4.45408 4.45681 4.47939 4.48847 4.50302 Beta virt. eigenvalues -- 4.52080 4.52460 4.53811 4.55215 4.57386 Beta virt. eigenvalues -- 4.59276 4.59878 4.61427 4.62813 4.65224 Beta virt. eigenvalues -- 4.65687 4.67628 4.69179 4.70701 4.72235 Beta virt. eigenvalues -- 4.73325 4.75351 4.76134 4.77680 4.82218 Beta virt. eigenvalues -- 4.83248 4.84767 4.85531 4.88022 4.90793 Beta virt. eigenvalues -- 4.91698 4.92869 4.95774 4.96270 4.97358 Beta virt. eigenvalues -- 4.98134 5.00334 5.01568 5.02802 5.05811 Beta virt. eigenvalues -- 5.07056 5.08243 5.08831 5.10549 5.12154 Beta virt. eigenvalues -- 5.12671 5.15245 5.16439 5.17938 5.20297 Beta virt. eigenvalues -- 5.21327 5.21877 5.24079 5.25358 5.25549 Beta virt. eigenvalues -- 5.29496 5.31323 5.32607 5.33351 5.36071 Beta virt. eigenvalues -- 5.38258 5.40525 5.43629 5.48387 5.49209 Beta virt. eigenvalues -- 5.50181 5.55070 5.57738 5.57891 5.59494 Beta virt. eigenvalues -- 5.63335 5.68910 5.72621 5.76007 5.80533 Beta virt. eigenvalues -- 5.83334 5.86403 5.87911 5.91401 5.93906 Beta virt. eigenvalues -- 5.95375 5.97651 6.01282 6.03225 6.10003 Beta virt. eigenvalues -- 6.14861 6.16036 6.27950 6.30123 6.32332 Beta virt. eigenvalues -- 6.36604 6.38255 6.40804 6.42655 6.48032 Beta virt. eigenvalues -- 6.48432 6.51056 6.53802 6.55023 6.56118 Beta virt. eigenvalues -- 6.58641 6.61800 6.63073 6.66386 6.66700 Beta virt. eigenvalues -- 6.73496 6.74140 6.77094 6.79785 6.80445 Beta virt. eigenvalues -- 6.82726 6.87382 6.89418 6.92000 6.94282 Beta virt. eigenvalues -- 6.96010 6.96828 6.99437 7.01010 7.03211 Beta virt. eigenvalues -- 7.05674 7.08781 7.08952 7.11895 7.15281 Beta virt. eigenvalues -- 7.16197 7.23953 7.25039 7.33360 7.35943 Beta virt. eigenvalues -- 7.42341 7.49938 7.55695 7.64047 7.68888 Beta virt. eigenvalues -- 7.72038 7.77504 7.85508 8.10581 8.14477 Beta virt. eigenvalues -- 8.30144 8.32886 14.49780 15.00661 15.31560 Beta virt. eigenvalues -- 15.45849 16.16736 16.87398 17.31198 18.44432 Beta virt. eigenvalues -- 19.31239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397980 0.375186 -0.000888 -0.028696 -0.021123 -0.000398 2 C 0.375186 6.131055 0.371793 0.450739 -0.232901 -0.166567 3 H -0.000888 0.371793 0.407001 -0.025096 -0.020505 0.018727 4 H -0.028696 0.450739 -0.025096 0.441820 -0.056460 -0.049484 5 C -0.021123 -0.232901 -0.020505 -0.056460 6.084148 0.286801 6 H -0.000398 -0.166567 0.018727 -0.049484 0.286801 0.776827 7 C 0.003127 0.096475 -0.005396 0.016798 -0.169364 -0.145397 8 H 0.010775 -0.026355 -0.014840 -0.007137 -0.034680 0.003332 9 C -0.035987 0.003582 -0.010203 0.025417 0.028664 -0.078795 10 H -0.001403 -0.001752 0.000628 0.001952 -0.008926 -0.030011 11 C 0.001642 -0.004504 0.000350 -0.002430 -0.036102 0.004276 12 H -0.000370 -0.000769 0.000022 0.000013 -0.000426 0.000010 13 H -0.000545 -0.000240 0.000969 -0.000097 0.004462 0.002068 14 H 0.000996 0.001593 -0.000029 -0.000189 -0.000817 0.000160 15 O 0.005764 0.046836 -0.010356 -0.001270 -0.196958 -0.053156 16 O -0.000923 0.025275 0.031131 0.000500 -0.157814 0.000529 17 H -0.000042 -0.004218 0.001574 -0.003683 0.008598 0.003755 18 O 0.000069 -0.002737 0.003064 -0.003411 0.106143 0.070758 19 O 0.000246 -0.002038 -0.000377 0.000419 -0.015344 -0.008669 20 H 0.000105 0.003247 -0.000175 0.000436 -0.022632 -0.001318 7 8 9 10 11 12 1 H 0.003127 0.010775 -0.035987 -0.001403 0.001642 -0.000370 2 C 0.096475 -0.026355 0.003582 -0.001752 -0.004504 -0.000769 3 H -0.005396 -0.014840 -0.010203 0.000628 0.000350 0.000022 4 H 0.016798 -0.007137 0.025417 0.001952 -0.002430 0.000013 5 C -0.169364 -0.034680 0.028664 -0.008926 -0.036102 -0.000426 6 H -0.145397 0.003332 -0.078795 -0.030011 0.004276 0.000010 7 C 5.729904 0.381744 -0.445373 -0.042024 0.002137 -0.004675 8 H 0.381744 0.697123 -0.289722 0.020016 -0.015859 -0.008923 9 C -0.445373 -0.289722 7.295360 0.211217 -0.023622 -0.008582 10 H -0.042024 0.020016 0.211217 0.522587 -0.049214 -0.004294 11 C 0.002137 -0.015859 -0.023622 -0.049214 5.920945 0.378228 12 H -0.004675 -0.008923 -0.008582 -0.004294 0.378228 0.341715 13 H -0.000327 -0.001668 0.022320 -0.000259 0.362750 0.011421 14 H -0.011377 -0.002255 -0.029653 -0.018806 0.418192 -0.003450 15 O -0.033815 0.022082 0.014391 0.005955 0.003188 0.000078 16 O 0.030559 -0.029572 -0.003718 -0.001710 -0.001465 -0.000032 17 H 0.006777 0.000751 0.000003 -0.000092 0.000053 0.000019 18 O -0.175932 -0.085465 0.022378 -0.016133 0.013859 0.009024 19 O -0.046242 0.008947 -0.011227 0.001748 0.008427 -0.001000 20 H -0.001670 0.001559 0.007617 0.000534 -0.002241 -0.000296 13 14 15 16 17 18 1 H -0.000545 0.000996 0.005764 -0.000923 -0.000042 0.000069 2 C -0.000240 0.001593 0.046836 0.025275 -0.004218 -0.002737 3 H 0.000969 -0.000029 -0.010356 0.031131 0.001574 0.003064 4 H -0.000097 -0.000189 -0.001270 0.000500 -0.003683 -0.003411 5 C 0.004462 -0.000817 -0.196958 -0.157814 0.008598 0.106143 6 H 0.002068 0.000160 -0.053156 0.000529 0.003755 0.070758 7 C -0.000327 -0.011377 -0.033815 0.030559 0.006777 -0.175932 8 H -0.001668 -0.002255 0.022082 -0.029572 0.000751 -0.085465 9 C 0.022320 -0.029653 0.014391 -0.003718 0.000003 0.022378 10 H -0.000259 -0.018806 0.005955 -0.001710 -0.000092 -0.016133 11 C 0.362750 0.418192 0.003188 -0.001465 0.000053 0.013859 12 H 0.011421 -0.003450 0.000078 -0.000032 0.000019 0.009024 13 H 0.359440 -0.016785 -0.000390 0.000420 -0.000094 -0.007149 14 H -0.016785 0.389235 -0.000567 0.000084 0.000035 0.004040 15 O -0.000390 -0.000567 8.824710 -0.149121 0.028401 -0.008780 16 O 0.000420 0.000084 -0.149121 8.367248 0.169672 -0.002531 17 H -0.000094 0.000035 0.028401 0.169672 0.640386 0.000221 18 O -0.007149 0.004040 -0.008780 -0.002531 0.000221 8.715344 19 O 0.000564 -0.000501 -0.004623 0.007357 -0.001597 -0.176673 20 H -0.000530 0.000060 0.003657 0.011980 -0.004020 0.024774 19 20 1 H 0.000246 0.000105 2 C -0.002038 0.003247 3 H -0.000377 -0.000175 4 H 0.000419 0.000436 5 C -0.015344 -0.022632 6 H -0.008669 -0.001318 7 C -0.046242 -0.001670 8 H 0.008947 0.001559 9 C -0.011227 0.007617 10 H 0.001748 0.000534 11 C 0.008427 -0.002241 12 H -0.001000 -0.000296 13 H 0.000564 -0.000530 14 H -0.000501 0.000060 15 O -0.004623 0.003657 16 O 0.007357 0.011980 17 H -0.001597 -0.004020 18 O -0.176673 0.024774 19 O 8.478708 0.180579 20 H 0.180579 0.540942 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.012770 0.007903 -0.001004 -0.010383 -0.000047 -0.003784 2 C 0.007903 0.025524 0.001107 -0.010534 -0.005396 -0.000625 3 H -0.001004 0.001107 -0.003785 0.001149 -0.000637 -0.001087 4 H -0.010383 -0.010534 0.001149 0.015259 -0.001930 0.003774 5 C -0.000047 -0.005396 -0.000637 -0.001930 0.012032 -0.001050 6 H -0.003784 -0.000625 -0.001087 0.003774 -0.001050 -0.004241 7 C 0.010653 0.011197 -0.000960 -0.004918 -0.003535 -0.005607 8 H 0.001711 0.002328 -0.000809 -0.001114 0.000583 0.001544 9 C -0.026625 -0.011241 0.003836 0.012475 -0.010663 0.002378 10 H -0.002293 -0.004255 -0.000124 0.000774 0.006541 0.001922 11 C 0.002069 0.001261 -0.000534 -0.000844 -0.003292 -0.001881 12 H -0.000299 -0.000158 0.000015 0.000035 -0.000377 0.000097 13 H -0.000170 -0.000555 -0.000044 -0.000011 0.000628 -0.000002 14 H 0.000725 0.000642 -0.000049 -0.000091 -0.000214 -0.000198 15 O 0.000135 0.000475 0.000242 -0.000323 0.001267 0.000578 16 O -0.000493 -0.000574 0.000040 0.000720 0.000134 0.000418 17 H 0.000160 0.000215 0.000035 -0.000304 -0.000117 -0.000147 18 O -0.000790 -0.001164 0.000014 0.000230 0.006361 0.000137 19 O 0.000352 0.000528 0.000046 -0.000153 -0.001250 -0.000352 20 H 0.000098 0.000034 0.000038 -0.000111 0.000390 0.000120 7 8 9 10 11 12 1 H 0.010653 0.001711 -0.026625 -0.002293 0.002069 -0.000299 2 C 0.011197 0.002328 -0.011241 -0.004255 0.001261 -0.000158 3 H -0.000960 -0.000809 0.003836 -0.000124 -0.000534 0.000015 4 H -0.004918 -0.001114 0.012475 0.000774 -0.000844 0.000035 5 C -0.003535 0.000583 -0.010663 0.006541 -0.003292 -0.000377 6 H -0.005607 0.001544 0.002378 0.001922 -0.001881 0.000097 7 C -0.021218 0.023895 -0.062544 0.004728 0.023648 -0.002059 8 H 0.023895 0.032366 -0.037643 -0.000176 0.004246 0.000089 9 C -0.062544 -0.037643 1.345299 -0.047563 -0.084251 -0.002324 10 H 0.004728 -0.000176 -0.047563 -0.073378 0.007547 0.001357 11 C 0.023648 0.004246 -0.084251 0.007547 -0.033864 0.015072 12 H -0.002059 0.000089 -0.002324 0.001357 0.015072 0.038672 13 H 0.001661 0.001103 -0.009436 0.000822 0.001134 0.002177 14 H 0.005253 -0.000052 -0.009951 -0.000873 0.010500 -0.006590 15 O 0.000077 -0.001415 -0.000685 -0.000739 0.000463 0.000015 16 O -0.000601 -0.001153 0.000870 0.000147 -0.000100 0.000013 17 H 0.000117 0.000274 -0.000312 -0.000025 0.000012 -0.000003 18 O -0.024594 -0.014543 -0.000092 0.001134 0.002029 0.000198 19 O 0.007650 0.002708 -0.001599 -0.000519 0.000394 -0.000300 20 H -0.000850 -0.000303 0.000074 -0.000041 0.000105 -0.000040 13 14 15 16 17 18 1 H -0.000170 0.000725 0.000135 -0.000493 0.000160 -0.000790 2 C -0.000555 0.000642 0.000475 -0.000574 0.000215 -0.001164 3 H -0.000044 -0.000049 0.000242 0.000040 0.000035 0.000014 4 H -0.000011 -0.000091 -0.000323 0.000720 -0.000304 0.000230 5 C 0.000628 -0.000214 0.001267 0.000134 -0.000117 0.006361 6 H -0.000002 -0.000198 0.000578 0.000418 -0.000147 0.000137 7 C 0.001661 0.005253 0.000077 -0.000601 0.000117 -0.024594 8 H 0.001103 -0.000052 -0.001415 -0.001153 0.000274 -0.014543 9 C -0.009436 -0.009951 -0.000685 0.000870 -0.000312 -0.000092 10 H 0.000822 -0.000873 -0.000739 0.000147 -0.000025 0.001134 11 C 0.001134 0.010500 0.000463 -0.000100 0.000012 0.002029 12 H 0.002177 -0.006590 0.000015 0.000013 -0.000003 0.000198 13 H -0.002387 0.002730 -0.000010 -0.000004 -0.000003 0.001106 14 H 0.002730 0.014441 0.000036 -0.000018 0.000003 -0.000566 15 O -0.000010 0.000036 -0.000205 -0.000206 0.000097 0.000255 16 O -0.000004 -0.000018 -0.000206 0.000356 -0.000026 0.000788 17 H -0.000003 0.000003 0.000097 -0.000026 0.000113 -0.000056 18 O 0.001106 -0.000566 0.000255 0.000788 -0.000056 0.077854 19 O -0.000166 0.000174 -0.000246 -0.000472 0.000033 -0.008480 20 H 0.000000 0.000033 0.000075 -0.000042 0.000007 -0.000006 19 20 1 H 0.000352 0.000098 2 C 0.000528 0.000034 3 H 0.000046 0.000038 4 H -0.000153 -0.000111 5 C -0.001250 0.000390 6 H -0.000352 0.000120 7 C 0.007650 -0.000850 8 H 0.002708 -0.000303 9 C -0.001599 0.000074 10 H -0.000519 -0.000041 11 C 0.000394 0.000105 12 H -0.000300 -0.000040 13 H -0.000166 0.000000 14 H 0.000174 0.000033 15 O -0.000246 0.000075 16 O -0.000472 -0.000042 17 H 0.000033 0.000007 18 O -0.008480 -0.000006 19 O 0.026727 0.000973 20 H 0.000973 -0.000619 Mulliken charges and spin densities: 1 2 1 H 0.294484 -0.009312 2 C -1.063699 0.016713 3 H 0.252608 -0.002511 4 H 0.239861 0.003702 5 C 0.455237 -0.000573 6 H 0.366551 -0.008005 7 C 0.814071 -0.038008 8 H 0.370146 0.013637 9 C -0.694067 1.060003 10 H 0.409989 -0.105012 11 C -0.978611 -0.056285 12 H 0.292288 0.045589 13 H 0.263672 -0.001427 14 H 0.270036 0.015935 15 O -0.496026 -0.000113 16 O -0.297869 -0.000203 17 H 0.153502 0.000072 18 O -0.490863 0.039815 19 O -0.418703 0.026049 20 H 0.257393 -0.000066 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.276746 0.008592 5 C 0.821788 -0.008578 7 C 1.184217 -0.024371 9 C -0.284077 0.954991 11 C -0.152615 0.003812 15 O -0.496026 -0.000113 16 O -0.144367 -0.000130 18 O -0.490863 0.039815 19 O -0.161311 0.025982 Electronic spatial extent (au): = 1390.8519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0629 Y= -3.7994 Z= 0.1763 Tot= 3.9492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6220 YY= -59.1378 ZZ= -54.9280 XY= 0.6304 XZ= 0.6778 YZ= 0.6805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6072 YY= -5.9085 ZZ= -1.6987 XY= 0.6304 XZ= 0.6778 YZ= 0.6805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6453 YYY= 0.8882 ZZZ= 0.0853 XYY= 12.6626 XXY= -1.4675 XXZ= 9.4218 XZZ= 5.5528 YZZ= 1.1570 YYZ= -3.0466 XYZ= -4.1814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.6470 YYYY= -609.3666 ZZZZ= -158.0322 XXXY= -12.9945 XXXZ= 41.5985 YYYX= 14.3802 YYYZ= -0.3093 ZZZX= 5.9442 ZZZY= 1.0805 XXYY= -254.5525 XXZZ= -195.5343 YYZZ= -125.9454 XXYZ= -3.2833 YYXZ= 0.4615 ZZXY= -1.5180 N-N= 5.025339003248D+02 E-N=-2.172344877818D+03 KE= 4.946538817351D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00108 4.80874 1.71588 1.60402 2 C(13) 0.00526 5.90966 2.10871 1.97125 3 H(1) -0.00002 -0.09948 -0.03550 -0.03318 4 H(1) 0.00081 3.63027 1.29537 1.21093 5 C(13) 0.00115 1.28787 0.45954 0.42959 6 H(1) -0.00008 -0.37150 -0.13256 -0.12392 7 C(13) -0.01506 -16.93287 -6.04207 -5.64820 8 H(1) 0.00685 30.63054 10.92974 10.21725 9 C(13) 0.04264 47.93398 17.10403 15.98905 10 H(1) -0.01256 -56.15562 -20.03772 -18.73150 11 C(13) -0.02565 -28.83750 -10.28994 -9.61915 12 H(1) 0.02958 132.23952 47.18635 44.11036 13 H(1) 0.00705 31.52973 11.25059 10.51719 14 H(1) 0.00684 30.59475 10.91697 10.20531 15 O(17) -0.00082 0.50003 0.17842 0.16679 16 O(17) 0.00075 -0.45739 -0.16321 -0.15257 17 H(1) 0.00001 0.04785 0.01707 0.01596 18 O(17) 0.11516 -69.80995 -24.90992 -23.28609 19 O(17) 0.00103 -0.62278 -0.22222 -0.20774 20 H(1) -0.00021 -0.93956 -0.33526 -0.31340 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005073 0.003012 -0.008085 2 Atom 0.013203 -0.005300 -0.007903 3 Atom 0.004524 -0.002598 -0.001925 4 Atom 0.003105 -0.001007 -0.002098 5 Atom 0.012031 -0.008666 -0.003366 6 Atom 0.006158 -0.005211 -0.000947 7 Atom 0.013160 -0.005893 -0.007267 8 Atom 0.003076 -0.001556 -0.001520 9 Atom -0.468863 0.456267 0.012596 10 Atom -0.067489 0.019664 0.047825 11 Atom 0.002249 0.004334 -0.006583 12 Atom 0.006903 0.000193 -0.007095 13 Atom -0.002454 -0.004802 0.007256 14 Atom 0.014515 -0.008729 -0.005786 15 Atom 0.006115 -0.002545 -0.003569 16 Atom 0.002793 -0.001745 -0.001048 17 Atom 0.001991 -0.000968 -0.001023 18 Atom -0.117100 0.027771 0.089329 19 Atom -0.018900 0.086817 -0.067917 20 Atom 0.004288 0.000321 -0.004608 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008682 -0.001071 0.001643 2 Atom -0.002558 0.002456 0.000354 3 Atom -0.003331 0.003644 -0.001251 4 Atom -0.002562 -0.000790 0.000490 5 Atom 0.000977 -0.005563 -0.000624 6 Atom -0.000669 -0.006975 -0.000351 7 Atom 0.005378 0.006046 0.006302 8 Atom 0.008906 0.011652 0.005442 9 Atom -0.285156 0.213460 -0.747881 10 Atom -0.005393 0.019439 0.033724 11 Atom -0.013363 -0.005354 -0.007532 12 Atom -0.011550 -0.003331 -0.000242 13 Atom -0.003458 -0.010449 0.007034 14 Atom 0.004347 -0.006418 -0.001331 15 Atom -0.001128 -0.000659 -0.000413 16 Atom 0.001119 0.001728 0.000629 17 Atom 0.000249 0.000625 0.000049 18 Atom -0.006375 -0.011263 -0.144053 19 Atom 0.070353 0.000973 0.023861 20 Atom 0.002652 -0.002135 0.001323 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.443 -1.586 -1.482 -0.0274 -0.1638 0.9861 1 H(1) Bbb -0.0046 -2.469 -0.881 -0.824 0.6689 0.7301 0.1398 Bcc 0.0130 6.912 2.466 2.306 0.7429 -0.6634 -0.0896 Baa -0.0083 -1.119 -0.399 -0.373 -0.1370 -0.2277 0.9640 2 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 0.1003 0.9650 0.2422 Bcc 0.0138 1.853 0.661 0.618 0.9855 -0.1299 0.1093 Baa -0.0040 -2.118 -0.756 -0.707 0.4589 0.8334 -0.3079 3 H(1) Bbb -0.0035 -1.843 -0.657 -0.615 -0.2145 0.4403 0.8719 Bcc 0.0074 3.961 1.413 1.321 0.8622 -0.3341 0.3808 Baa -0.0023 -1.243 -0.444 -0.415 0.2261 0.6913 -0.6863 4 H(1) Bbb -0.0021 -1.138 -0.406 -0.380 0.3916 0.5806 0.7139 Bcc 0.0045 2.381 0.850 0.794 0.8919 -0.4301 -0.1395 Baa -0.0087 -1.174 -0.419 -0.391 -0.0219 0.9954 0.0928 5 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 0.3113 -0.0814 0.9468 Bcc 0.0139 1.863 0.665 0.622 0.9500 0.0497 -0.3081 Baa -0.0059 -3.132 -1.118 -1.045 0.3841 0.7064 0.5946 6 H(1) Bbb -0.0046 -2.440 -0.871 -0.814 -0.3537 0.7074 -0.6119 Bcc 0.0104 5.572 1.988 1.859 0.8529 -0.0248 -0.5215 Baa -0.0130 -1.739 -0.620 -0.580 -0.0432 -0.6465 0.7617 7 C(13) Bbb -0.0040 -0.535 -0.191 -0.179 -0.4222 0.7028 0.5725 Bcc 0.0169 2.274 0.812 0.759 0.9055 0.2969 0.3033 Baa -0.0115 -6.126 -2.186 -2.043 0.6943 -0.2537 -0.6735 8 H(1) Bbb -0.0066 -3.535 -1.261 -1.179 -0.1763 0.8474 -0.5009 Bcc 0.0181 9.661 3.447 3.223 0.6978 0.4665 0.5436 Baa -0.5500 -73.807 -26.336 -24.619 0.9693 0.1122 -0.2186 9 C(13) Bbb -0.5456 -73.215 -26.125 -24.422 0.1054 0.6140 0.7823 Bcc 1.0956 147.022 52.461 49.041 -0.2220 0.7813 -0.5833 Baa -0.0721 -38.455 -13.722 -12.827 0.9726 0.1284 -0.1938 10 H(1) Bbb 0.0005 0.269 0.096 0.090 -0.2115 0.8349 -0.5081 Bcc 0.0716 38.186 13.626 12.737 0.0966 0.5352 0.8392 Baa -0.0176 -2.363 -0.843 -0.788 0.5410 0.5484 0.6376 11 C(13) Bbb 0.0007 0.099 0.035 0.033 -0.5298 -0.3665 0.7648 Bcc 0.0169 2.264 0.808 0.755 -0.6531 0.7516 -0.0923 Baa -0.0102 -5.430 -1.938 -1.811 0.5218 0.5955 0.6108 12 H(1) Bbb -0.0057 -3.029 -1.081 -1.010 -0.2942 -0.5465 0.7841 Bcc 0.0159 8.459 3.018 2.822 0.8007 -0.5888 -0.1100 Baa -0.0095 -5.059 -1.805 -1.687 0.7040 -0.3808 0.5995 13 H(1) Bbb -0.0073 -3.874 -1.382 -1.292 0.5082 0.8597 -0.0508 Bcc 0.0167 8.933 3.188 2.980 -0.4961 0.3404 0.7988 Baa -0.0095 -5.084 -1.814 -1.696 -0.1559 0.9843 0.0828 14 H(1) Bbb -0.0076 -4.078 -1.455 -1.360 0.2845 -0.0355 0.9580 Bcc 0.0172 9.162 3.269 3.056 0.9459 0.1729 -0.2745 Baa -0.0038 0.276 0.099 0.092 0.1049 0.3892 0.9152 15 O(17) Bbb -0.0025 0.179 0.064 0.060 0.0893 0.9129 -0.3984 Bcc 0.0063 -0.456 -0.163 -0.152 0.9905 -0.1235 -0.0610 Baa -0.0021 0.153 0.055 0.051 -0.0439 0.8909 -0.4520 16 O(17) Bbb -0.0016 0.118 0.042 0.039 -0.4192 0.3943 0.8178 Bcc 0.0038 -0.271 -0.097 -0.091 0.9068 0.2254 0.3561 Baa -0.0011 -0.612 -0.218 -0.204 -0.1955 0.0034 0.9807 17 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.0792 0.9967 -0.0193 Bcc 0.0021 1.140 0.407 0.380 0.9775 0.0815 0.1945 Baa -0.1216 8.798 3.139 2.935 0.9388 0.2591 0.2271 18 O(17) Bbb -0.0843 6.103 2.178 2.036 -0.3442 0.7335 0.5861 Bcc 0.2059 -14.901 -5.317 -4.970 -0.0147 -0.6284 0.7778 Baa -0.0749 5.421 1.934 1.808 0.3334 -0.2779 0.9009 19 O(17) Bbb -0.0495 3.583 1.278 1.195 0.8346 -0.3574 -0.4192 Bcc 0.1244 -9.004 -3.213 -3.003 0.4384 0.8917 0.1128 Baa -0.0057 -3.057 -1.091 -1.020 0.2777 -0.3198 0.9059 20 H(1) Bbb -0.0001 -0.034 -0.012 -0.011 -0.3246 0.8563 0.4018 Bcc 0.0058 3.091 1.103 1.031 0.9042 0.4056 -0.1340 --------------------------------------------------------------------------------- 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 0.002413651 0.002851634 0.000621191 2 6 -0.000339243 0.000942409 -0.000241415 3 1 -0.000458868 0.000573860 -0.003618068 4 1 -0.003361034 0.002101267 0.001472630 5 6 0.004292356 0.003039623 0.000550508 6 1 -0.000343564 -0.000217556 0.003452000 7 6 -0.000406788 0.005382712 -0.003202946 8 1 -0.000099921 -0.001030677 -0.002614995 9 6 -0.000163566 0.001524166 -0.000047729 10 1 0.000727120 0.001729152 0.003214148 11 6 0.000601786 0.000011265 0.000032768 12 1 0.002440765 -0.003311805 0.001225804 13 1 -0.000146372 -0.000944319 -0.003876016 14 1 0.003091685 0.002935502 -0.000117283 15 8 -0.002008574 -0.004001050 0.015725757 16 8 0.004751642 -0.006456668 -0.016598423 17 1 -0.010830404 0.004522202 0.000339197 18 8 0.010206137 0.002781183 0.011422826 19 8 0.000053831 -0.014536658 -0.011571106 20 1 -0.010420639 0.002103757 0.003831151 ------------------------------------------------------------------- Cartesian Forces: Max 0.016598423 RMS 0.005265696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017913109 RMS 0.004063062 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 --- 0.00241 0.00426 0.00440 0.00544 0.00872 Eigenvalues --- 0.00883 0.00942 0.00990 0.01091 0.03555 Eigenvalues --- 0.04539 0.04646 0.05503 0.05572 0.05711 Eigenvalues --- 0.07132 0.07294 0.07886 0.08360 0.15467 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17679 0.17871 Eigenvalues --- 0.19402 0.20450 0.22090 0.25000 0.25000 Eigenvalues --- 0.28546 0.29823 0.33233 0.33313 0.33322 Eigenvalues --- 0.33820 0.33967 0.33984 0.34075 0.34116 Eigenvalues --- 0.34274 0.34335 0.34897 0.36394 0.37374 Eigenvalues --- 0.37385 0.38854 0.51706 0.52535 RFO step: Lambda=-4.13742467D-03 EMin= 2.40865209D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05030903 RMS(Int)= 0.00164354 Iteration 2 RMS(Cart)= 0.00169460 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00001706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06871 -0.00370 0.00000 -0.01068 -0.01068 2.05802 R2 2.06768 -0.00363 0.00000 -0.01045 -0.01045 2.05723 R3 2.07134 -0.00420 0.00000 -0.01216 -0.01216 2.05918 R4 2.88318 -0.00685 0.00000 -0.02265 -0.02265 2.86053 R5 2.07634 -0.00337 0.00000 -0.00985 -0.00985 2.06650 R6 2.90960 -0.00690 0.00000 -0.02384 -0.02384 2.88576 R7 2.73141 -0.01005 0.00000 -0.02558 -0.02558 2.70583 R8 2.07357 -0.00274 0.00000 -0.00796 -0.00796 2.06561 R9 2.81944 -0.00664 0.00000 -0.01975 -0.01975 2.79969 R10 2.75270 -0.01023 0.00000 -0.02705 -0.02705 2.72565 R11 2.05843 -0.00368 0.00000 -0.01042 -0.01042 2.04801 R12 2.81790 -0.00667 0.00000 -0.01976 -0.01976 2.79814 R13 2.08505 -0.00423 0.00000 -0.01253 -0.01253 2.07252 R14 2.07387 -0.00394 0.00000 -0.01147 -0.01147 2.06239 R15 2.07204 -0.00425 0.00000 -0.01231 -0.01231 2.05972 R16 2.76770 -0.01742 0.00000 -0.04732 -0.04732 2.72038 R17 1.84091 -0.01172 0.00000 -0.02214 -0.02214 1.81877 R18 2.75286 -0.01791 0.00000 -0.04740 -0.04740 2.70545 R19 1.84882 -0.01128 0.00000 -0.02165 -0.02165 1.82717 A1 1.88657 0.00069 0.00000 0.00321 0.00319 1.88977 A2 1.88667 0.00072 0.00000 0.00526 0.00525 1.89192 A3 1.92525 -0.00084 0.00000 -0.00522 -0.00523 1.92002 A4 1.90004 0.00058 0.00000 0.00365 0.00365 1.90369 A5 1.94203 -0.00072 0.00000 -0.00483 -0.00484 1.93719 A6 1.92198 -0.00035 0.00000 -0.00159 -0.00159 1.92039 A7 1.92770 0.00059 0.00000 0.00223 0.00222 1.92993 A8 1.99766 -0.00201 0.00000 -0.01412 -0.01414 1.98352 A9 1.95797 -0.00007 0.00000 -0.00320 -0.00322 1.95475 A10 1.88044 0.00033 0.00000 0.00171 0.00167 1.88211 A11 1.74221 0.00023 0.00000 0.01316 0.01315 1.75536 A12 1.93939 0.00129 0.00000 0.00419 0.00411 1.94350 A13 1.92874 0.00023 0.00000 -0.00014 -0.00019 1.92854 A14 1.96878 -0.00189 0.00000 -0.01201 -0.01203 1.95675 A15 1.91244 0.00102 0.00000 0.00595 0.00594 1.91839 A16 1.93860 0.00050 0.00000 -0.00080 -0.00084 1.93776 A17 1.86512 -0.00004 0.00000 0.00724 0.00722 1.87234 A18 1.84534 0.00030 0.00000 0.00106 0.00108 1.84642 A19 2.06361 0.00039 0.00000 0.00175 0.00174 2.06536 A20 2.11533 -0.00150 0.00000 -0.00622 -0.00623 2.10910 A21 2.07046 0.00110 0.00000 0.00623 0.00622 2.07668 A22 1.93984 -0.00088 0.00000 -0.00567 -0.00568 1.93416 A23 1.94852 -0.00063 0.00000 -0.00395 -0.00395 1.94457 A24 1.94740 -0.00020 0.00000 -0.00083 -0.00083 1.94657 A25 1.85883 0.00065 0.00000 0.00316 0.00315 1.86198 A26 1.86933 0.00062 0.00000 0.00400 0.00400 1.87333 A27 1.89588 0.00056 0.00000 0.00394 0.00394 1.89982 A28 1.90046 -0.00331 0.00000 -0.01303 -0.01303 1.88743 A29 1.74517 -0.00076 0.00000 -0.00460 -0.00460 1.74057 A30 1.91122 -0.00252 0.00000 -0.00991 -0.00991 1.90131 A31 1.76250 -0.00096 0.00000 -0.00582 -0.00582 1.75667 D1 -1.01387 0.00027 0.00000 0.00481 0.00482 -1.00905 D2 1.11184 -0.00029 0.00000 -0.00141 -0.00143 1.11042 D3 -2.94079 -0.00030 0.00000 -0.01066 -0.01063 -2.95142 D4 -3.10759 0.00043 0.00000 0.00739 0.00738 -3.10020 D5 -0.98187 -0.00013 0.00000 0.00117 0.00114 -0.98073 D6 1.24868 -0.00014 0.00000 -0.00808 -0.00806 1.24061 D7 1.06713 0.00041 0.00000 0.00704 0.00704 1.07417 D8 -3.09034 -0.00015 0.00000 0.00082 0.00080 -3.08955 D9 -0.85979 -0.00016 0.00000 -0.00843 -0.00841 -0.86820 D10 1.11139 -0.00038 0.00000 0.01338 0.01337 1.12477 D11 -1.07043 0.00020 0.00000 0.02356 0.02354 -1.04689 D12 -3.12105 0.00032 0.00000 0.02576 0.02576 -3.09529 D13 -3.02042 -0.00074 0.00000 0.00793 0.00794 -3.01249 D14 1.08094 -0.00016 0.00000 0.01812 0.01810 1.09904 D15 -0.96968 -0.00004 0.00000 0.02031 0.02032 -0.94936 D16 -1.12858 0.00029 0.00000 0.02614 0.02615 -1.10242 D17 2.97279 0.00087 0.00000 0.03633 0.03632 3.00911 D18 0.92217 0.00100 0.00000 0.03852 0.03854 0.96070 D19 -1.03019 0.00081 0.00000 0.00750 0.00751 -1.02268 D20 -3.07169 0.00004 0.00000 -0.00097 -0.00094 -3.07263 D21 1.23095 -0.00091 0.00000 -0.01092 -0.01097 1.21998 D22 -0.52543 -0.00023 0.00000 0.00524 0.00524 -0.52019 D23 2.89628 -0.00038 0.00000 -0.00290 -0.00289 2.89338 D24 -2.70188 0.00051 0.00000 0.01517 0.01515 -2.68672 D25 0.71984 0.00036 0.00000 0.00703 0.00702 0.72686 D26 1.56435 0.00014 0.00000 0.00642 0.00642 1.57077 D27 -1.29713 -0.00001 0.00000 -0.00172 -0.00171 -1.29884 D28 -1.50394 -0.00107 0.00000 -0.02702 -0.02703 -1.53097 D29 0.58623 -0.00025 0.00000 -0.01967 -0.01966 0.56657 D30 2.65280 0.00046 0.00000 -0.01656 -0.01656 2.63625 D31 1.40238 -0.00010 0.00000 -0.00010 -0.00009 1.40230 D32 -0.67036 0.00009 0.00000 0.00228 0.00228 -0.66808 D33 -2.79554 -0.00004 0.00000 0.00060 0.00060 -2.79494 D34 -1.45802 -0.00013 0.00000 -0.00756 -0.00756 -1.46558 D35 2.75242 0.00005 0.00000 -0.00518 -0.00519 2.74724 D36 0.62724 -0.00008 0.00000 -0.00686 -0.00687 0.62037 D37 2.05223 -0.00097 0.00000 -0.11322 -0.11322 1.93900 D38 1.33612 -0.00050 0.00000 -0.05195 -0.05195 1.28417 Item Value Threshold Converged? Maximum Force 0.017913 0.000450 NO RMS Force 0.004063 0.000300 NO Maximum Displacement 0.226072 0.001800 NO RMS Displacement 0.050299 0.001200 NO Predicted change in Energy=-2.140388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044809 -2.722678 -0.240442 2 6 0 0.888164 -2.080337 0.008958 3 1 0 0.981721 -2.045269 1.093002 4 1 0 1.791788 -2.520011 -0.412391 5 6 0 0.670802 -0.695241 -0.561683 6 1 0 0.535925 -0.743031 -1.645824 7 6 0 -0.537861 0.027692 0.028632 8 1 0 -0.388009 0.216096 1.094866 9 6 0 -1.800067 -0.710953 -0.208381 10 1 0 -1.877586 -1.324714 -1.098223 11 6 0 -3.033590 -0.363755 0.533493 12 1 0 -3.523116 0.510851 0.088241 13 1 0 -2.815250 -0.106103 1.571295 14 1 0 -3.753530 -1.181952 0.517724 15 8 0 1.851705 0.110286 -0.479056 16 8 0 2.235734 0.202070 0.905299 17 1 0 3.046025 -0.316862 0.884025 18 8 0 -0.706063 1.308377 -0.613184 19 8 0 0.080010 2.282865 0.081167 20 1 0 0.968694 2.034112 -0.207362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089060 0.000000 3 H 1.764868 1.088638 0.000000 4 H 1.767081 1.089671 1.774203 0.000000 5 C 2.146058 1.513727 2.158062 2.146785 0.000000 6 H 2.476953 2.156563 3.065245 2.501241 1.093543 7 C 2.824259 2.545137 2.781938 3.480310 1.527079 8 H 3.256804 2.842784 2.643848 3.809149 2.166972 9 C 2.729768 3.024738 3.348483 4.026876 2.496049 10 H 2.526993 3.073466 3.673731 3.919618 2.679252 11 C 3.954748 4.312998 4.388993 5.369209 3.877088 12 H 4.826368 5.116633 5.276064 6.138808 4.412029 13 H 4.278877 4.478144 4.290235 5.566575 4.129072 14 H 4.168456 4.755131 4.847563 5.779798 4.580035 15 O 3.368604 2.442417 2.806182 2.631824 1.431863 16 O 3.829755 2.797991 2.580371 3.056652 2.325127 17 H 4.007453 2.920950 2.700447 2.847397 2.806230 18 O 4.117299 3.796315 4.123910 4.575602 2.431645 19 O 5.015987 4.438002 4.535376 5.122636 3.103450 20 H 4.845793 4.120919 4.281643 4.632446 2.768330 6 7 8 9 10 6 H 0.000000 7 C 2.133268 0.000000 8 H 3.047123 1.093072 0.000000 9 C 2.743014 1.481531 2.133490 0.000000 10 H 2.542293 2.212163 3.066361 1.083758 0.000000 11 C 4.199370 2.576194 2.765947 1.480710 2.218622 12 H 4.588574 3.024689 3.305914 2.132999 2.735830 13 H 4.688913 2.753944 2.494453 2.136279 3.080675 14 H 4.824211 3.470299 3.689765 2.136606 2.480087 15 O 1.954680 2.444299 2.739479 3.752750 4.043538 16 O 3.207927 2.914067 2.630620 4.285042 4.823336 17 H 3.589200 3.700629 3.481535 4.983299 5.402501 18 O 2.610968 1.442351 2.052236 2.332039 2.922481 19 O 3.513744 2.338874 2.349076 3.547037 4.270569 20 H 3.157370 2.520144 2.615650 3.898900 4.491843 11 12 13 14 15 11 C 0.000000 12 H 1.096732 0.000000 13 H 1.091371 1.755322 0.000000 14 H 1.089958 1.761570 1.774213 0.000000 15 O 5.011594 5.419500 5.102081 5.837988 0.000000 16 O 5.312643 5.824713 5.104015 6.159304 1.439563 17 H 6.089892 6.668732 5.905193 6.864147 1.861947 18 O 3.086791 3.010620 3.349832 4.094844 2.827647 19 O 4.111411 4.015295 4.038586 5.185708 2.858820 20 H 4.724078 4.752270 4.697061 5.759186 2.134158 16 17 18 19 20 16 O 0.000000 17 H 0.962452 0.000000 18 O 3.490541 4.354446 0.000000 19 O 3.107419 4.024973 1.431663 0.000000 20 H 2.489937 3.321672 1.869811 0.966896 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 0.078220 -2.720455 -0.265394 2 6 0 0.913933 -2.071488 -0.007563 3 1 0 1.005597 -2.047507 1.076944 4 1 0 1.823037 -2.496212 -0.432444 5 6 0 0.681746 -0.682626 -0.563010 6 1 0 0.548908 -0.719792 -1.647819 7 6 0 -0.535805 0.019993 0.033535 8 1 0 -0.389554 0.198124 1.102032 9 6 0 -1.789272 -0.730122 -0.213615 10 1 0 -1.858639 -1.334716 -1.110379 11 6 0 -3.027651 -0.405167 0.530241 12 1 0 -3.526399 0.468800 0.094060 13 1 0 -2.813659 -0.156707 1.571185 14 1 0 -3.738295 -1.231193 0.504245 15 8 0 1.853373 0.135175 -0.469611 16 8 0 2.234439 0.215774 0.916259 17 1 0 3.050560 -0.293727 0.890401 18 8 0 -0.717559 1.305808 -0.594177 19 8 0 0.056517 2.281253 0.112204 20 1 0 0.948347 2.045771 -0.177753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0744781 1.2499865 0.8920832 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 507.7766852329 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 = 507.7649969314 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.004116 0.000922 -0.007022 Ang= -0.94 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) = -497.835543690 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 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 0.000493899 -0.000173669 0.000267779 2 6 -0.000427179 -0.001300781 -0.000263393 3 1 -0.000314210 -0.000283702 0.000010572 4 1 0.000094778 -0.000380980 0.000026185 5 6 0.001868565 0.001393660 -0.001604440 6 1 -0.000698634 -0.000304518 0.000104909 7 6 -0.002367415 0.001621240 -0.003248869 8 1 0.000133964 -0.000152506 0.000137812 9 6 -0.001129156 -0.001294084 0.000277673 10 1 0.000026899 -0.000162201 0.000105972 11 6 -0.000224038 -0.000289456 -0.000059911 12 1 -0.000133094 0.000116996 0.000112464 13 1 -0.000046397 0.000011228 0.000005717 14 1 -0.000224256 0.000218884 0.000076086 15 8 -0.001832885 0.000481950 0.005987835 16 8 0.002080907 -0.000437138 -0.006297512 17 1 0.000073097 0.000779370 0.002450704 18 8 0.002597341 0.001135296 0.004863555 19 8 -0.000513693 -0.003487215 -0.003556327 20 1 0.000541507 0.002507627 0.000603189 ------------------------------------------------------------------- Cartesian Forces: Max 0.006297512 RMS 0.001767183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006160101 RMS 0.001268242 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= -1.98D-03 DEPred=-2.14D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5855D-01 Trust test= 9.24D-01 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00426 0.00451 0.00578 0.00871 Eigenvalues --- 0.00882 0.00963 0.00986 0.01091 0.03683 Eigenvalues --- 0.04538 0.04710 0.05564 0.05617 0.05746 Eigenvalues --- 0.07157 0.07345 0.07761 0.08264 0.15427 Eigenvalues --- 0.15563 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.17573 0.17688 Eigenvalues --- 0.19507 0.20468 0.22043 0.23833 0.25000 Eigenvalues --- 0.28826 0.30171 0.32742 0.33315 0.33440 Eigenvalues --- 0.33843 0.33977 0.34005 0.34095 0.34151 Eigenvalues --- 0.34308 0.34471 0.34908 0.35981 0.37297 Eigenvalues --- 0.37407 0.40258 0.51666 0.52447 RFO step: Lambda=-1.16453196D-03 EMin= 2.43442719D-03 Quartic linear search produced a step of -0.05691. Iteration 1 RMS(Cart)= 0.04497671 RMS(Int)= 0.00749359 Iteration 2 RMS(Cart)= 0.01118730 RMS(Int)= 0.00033583 Iteration 3 RMS(Cart)= 0.00036214 RMS(Int)= 0.00000886 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00034 0.00061 -0.00483 -0.00422 2.05380 R2 2.05723 -0.00003 0.00059 -0.00388 -0.00329 2.05394 R3 2.05918 0.00022 0.00069 -0.00382 -0.00313 2.05605 R4 2.86053 0.00195 0.00129 -0.00210 -0.00081 2.85972 R5 2.06650 0.00000 0.00056 -0.00360 -0.00304 2.06345 R6 2.88576 0.00090 0.00136 -0.00571 -0.00435 2.88141 R7 2.70583 0.00085 0.00146 -0.00726 -0.00580 2.70003 R8 2.06561 0.00013 0.00045 -0.00255 -0.00210 2.06351 R9 2.79969 0.00209 0.00112 -0.00127 -0.00015 2.79954 R10 2.72565 -0.00102 0.00154 -0.01244 -0.01090 2.71475 R11 2.04801 0.00000 0.00059 -0.00379 -0.00320 2.04481 R12 2.79814 0.00060 0.00112 -0.00550 -0.00437 2.79376 R13 2.07252 0.00011 0.00071 -0.00426 -0.00355 2.06897 R14 2.06239 0.00000 0.00065 -0.00419 -0.00353 2.05886 R15 2.05972 -0.00002 0.00070 -0.00454 -0.00384 2.05589 R16 2.72038 -0.00310 0.00269 -0.02529 -0.02260 2.69778 R17 1.81877 -0.00041 0.00126 -0.00881 -0.00755 1.81122 R18 2.70545 -0.00208 0.00270 -0.02254 -0.01984 2.68561 R19 1.82717 -0.00033 0.00123 -0.00849 -0.00726 1.81991 A1 1.88977 -0.00045 -0.00018 -0.00225 -0.00243 1.88733 A2 1.89192 -0.00044 -0.00030 -0.00076 -0.00106 1.89087 A3 1.92002 0.00052 0.00030 0.00070 0.00100 1.92101 A4 1.90369 -0.00017 -0.00021 0.00114 0.00093 1.90462 A5 1.93719 0.00018 0.00028 -0.00066 -0.00039 1.93680 A6 1.92039 0.00033 0.00009 0.00177 0.00186 1.92225 A7 1.92993 -0.00051 -0.00013 -0.00397 -0.00413 1.92580 A8 1.98352 0.00054 0.00080 -0.00233 -0.00153 1.98199 A9 1.95475 0.00085 0.00018 0.00602 0.00620 1.96095 A10 1.88211 -0.00014 -0.00009 -0.00430 -0.00441 1.87770 A11 1.75536 0.00024 -0.00075 0.00720 0.00646 1.76181 A12 1.94350 -0.00107 -0.00023 -0.00205 -0.00227 1.94122 A13 1.92854 -0.00047 0.00001 -0.00808 -0.00807 1.92047 A14 1.95675 0.00087 0.00068 0.00269 0.00335 1.96011 A15 1.91839 -0.00077 -0.00034 0.00081 0.00043 1.91881 A16 1.93776 -0.00040 0.00005 -0.00304 -0.00299 1.93477 A17 1.87234 -0.00004 -0.00041 -0.00180 -0.00221 1.87013 A18 1.84642 0.00081 -0.00006 0.01005 0.00997 1.85639 A19 2.06536 0.00000 -0.00010 0.00067 0.00057 2.06592 A20 2.10910 0.00003 0.00035 -0.00215 -0.00179 2.10731 A21 2.07668 -0.00004 -0.00035 0.00204 0.00168 2.07837 A22 1.93416 0.00014 0.00032 -0.00140 -0.00107 1.93309 A23 1.94457 -0.00005 0.00023 -0.00187 -0.00164 1.94292 A24 1.94657 0.00041 0.00005 0.00238 0.00243 1.94899 A25 1.86198 -0.00014 -0.00018 -0.00017 -0.00035 1.86163 A26 1.87333 -0.00025 -0.00023 0.00019 -0.00004 1.87328 A27 1.89982 -0.00015 -0.00022 0.00085 0.00063 1.90045 A28 1.88743 0.00616 0.00074 0.01847 0.01921 1.90664 A29 1.74057 0.00461 0.00026 0.02537 0.02563 1.76620 A30 1.90131 0.00477 0.00056 0.01435 0.01491 1.91622 A31 1.75667 0.00438 0.00033 0.02363 0.02396 1.78063 D1 -1.00905 0.00025 -0.00027 0.01697 0.01669 -0.99236 D2 1.11042 0.00007 0.00008 0.00678 0.00686 1.11728 D3 -2.95142 -0.00022 0.00060 0.00716 0.00776 -2.94366 D4 -3.10020 0.00036 -0.00042 0.01975 0.01932 -3.08088 D5 -0.98073 0.00018 -0.00006 0.00955 0.00949 -0.97124 D6 1.24061 -0.00011 0.00046 0.00993 0.01039 1.25101 D7 1.07417 0.00024 -0.00040 0.01758 0.01717 1.09134 D8 -3.08955 0.00006 -0.00005 0.00738 0.00734 -3.08220 D9 -0.86820 -0.00023 0.00048 0.00776 0.00824 -0.85995 D10 1.12477 0.00052 -0.00076 0.00304 0.00228 1.12704 D11 -1.04689 0.00076 -0.00134 0.01109 0.00975 -1.03714 D12 -3.09529 -0.00030 -0.00147 -0.00361 -0.00507 -3.10036 D13 -3.01249 0.00012 -0.00045 -0.00674 -0.00719 -3.01968 D14 1.09904 0.00036 -0.00103 0.00131 0.00028 1.09932 D15 -0.94936 -0.00070 -0.00116 -0.01339 -0.01454 -0.96390 D16 -1.10242 -0.00018 -0.00149 -0.00153 -0.00302 -1.10544 D17 3.00911 0.00005 -0.00207 0.00652 0.00445 3.01356 D18 0.96070 -0.00100 -0.00219 -0.00818 -0.01037 0.95034 D19 -1.02268 -0.00040 -0.00043 -0.01427 -0.01469 -1.03737 D20 -3.07263 -0.00030 0.00005 -0.01618 -0.01615 -3.08878 D21 1.21998 0.00015 0.00062 -0.01419 -0.01355 1.20643 D22 -0.52019 -0.00005 -0.00030 0.00312 0.00280 -0.51739 D23 2.89338 -0.00004 0.00016 0.00046 0.00061 2.89400 D24 -2.68672 0.00022 -0.00086 0.01398 0.01312 -2.67360 D25 0.72686 0.00023 -0.00040 0.01133 0.01093 0.73779 D26 1.57077 0.00002 -0.00037 0.01195 0.01160 1.58237 D27 -1.29884 0.00002 0.00010 0.00930 0.00941 -1.28943 D28 -1.53097 0.00131 0.00154 0.05228 0.05383 -1.47714 D29 0.56657 0.00028 0.00112 0.04192 0.04303 0.60960 D30 2.63625 0.00021 0.00094 0.04262 0.04356 2.67980 D31 1.40230 -0.00011 0.00000 -0.00614 -0.00613 1.39616 D32 -0.66808 0.00000 -0.00013 -0.00381 -0.00394 -0.67201 D33 -2.79494 -0.00006 -0.00003 -0.00526 -0.00530 -2.80024 D34 -1.46558 -0.00011 0.00043 -0.00859 -0.00816 -1.47374 D35 2.74724 0.00001 0.00030 -0.00626 -0.00597 2.74127 D36 0.62037 -0.00006 0.00039 -0.00772 -0.00733 0.61305 D37 1.93900 0.00034 0.00644 0.01314 0.01959 1.95859 D38 1.28417 0.00187 0.00296 0.24726 0.25021 1.53439 Item Value Threshold Converged? Maximum Force 0.006160 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.334677 0.001800 NO RMS Displacement 0.052140 0.001200 NO Predicted change in Energy=-6.390744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.038218 -2.729062 -0.275079 2 6 0 0.876556 -2.093890 -0.001337 3 1 0 0.950183 -2.079470 1.082968 4 1 0 1.784452 -2.528354 -0.414554 5 6 0 0.670960 -0.698160 -0.548828 6 1 0 0.536937 -0.731269 -1.631999 7 6 0 -0.538654 0.016745 0.043358 8 1 0 -0.388991 0.182458 1.112245 9 6 0 -1.802047 -0.715989 -0.204915 10 1 0 -1.878246 -1.321285 -1.098601 11 6 0 -3.033610 -0.371689 0.536951 12 1 0 -3.513844 0.511426 0.103146 13 1 0 -2.815250 -0.129603 1.576531 14 1 0 -3.759202 -1.181823 0.508924 15 8 0 1.848168 0.104939 -0.445571 16 8 0 2.229880 0.206073 0.926333 17 1 0 3.049974 -0.289992 0.928377 18 8 0 -0.692599 1.307609 -0.567989 19 8 0 0.133336 2.255465 0.094664 20 1 0 0.964083 2.167312 -0.384465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086824 0.000000 3 H 1.760097 1.086898 0.000000 4 H 1.763255 1.088017 1.772025 0.000000 5 C 2.144729 1.513300 2.156094 2.146509 0.000000 6 H 2.465995 2.152008 3.059325 2.503593 1.091933 7 C 2.823763 2.541574 2.773363 3.476209 1.524775 8 H 3.253325 2.832567 2.628795 3.795190 2.158274 9 C 2.728363 3.019101 3.330540 4.023877 2.496870 10 H 2.516518 3.064285 3.651589 3.916669 2.681229 11 C 3.956353 4.306406 4.368668 5.363794 3.874189 12 H 4.822962 5.106290 5.253602 6.130270 4.404629 13 H 4.281112 4.469622 4.268966 5.556589 4.122386 14 H 4.174806 4.752103 4.828416 5.779105 4.580295 15 O 3.366979 2.444632 2.813264 2.634246 1.428793 16 O 3.855099 2.825224 2.624093 3.077901 2.328941 17 H 4.058084 2.973578 2.763196 2.900910 2.829920 18 O 4.112737 3.788607 4.110559 4.568800 2.425443 19 O 4.999127 4.413444 4.520580 5.086297 3.070346 20 H 4.984342 4.279286 4.493184 4.766884 2.885111 6 7 8 9 10 6 H 0.000000 7 C 2.126792 0.000000 8 H 3.036959 1.091962 0.000000 9 C 2.740009 1.481452 2.130457 0.000000 10 H 2.542783 2.211086 3.060550 1.082065 0.000000 11 C 4.193143 2.572804 2.762617 1.478396 2.216219 12 H 4.578630 3.016627 3.300183 2.128778 2.734630 13 H 4.679084 2.748622 2.489915 2.131660 3.074802 14 H 4.821137 3.467744 3.685592 2.134719 2.478221 15 O 1.956063 2.437981 2.727211 3.749121 4.043109 16 O 3.207760 2.912090 2.625567 4.287931 4.828030 17 H 3.614639 3.708855 3.476133 5.000794 5.427667 18 O 2.607854 1.436585 2.044830 2.336161 2.932302 19 O 3.473448 2.337963 2.367626 3.558791 4.273580 20 H 3.184425 2.658231 2.830299 3.999642 4.556219 11 12 13 14 15 11 C 0.000000 12 H 1.094853 0.000000 13 H 1.089501 1.752089 0.000000 14 H 1.087928 1.758394 1.771440 0.000000 15 O 5.002428 5.405321 5.088357 5.831760 0.000000 16 O 5.309402 5.810442 5.097918 6.161947 1.427603 17 H 6.096711 6.663857 5.903108 6.880130 1.867630 18 O 3.085655 3.007284 3.342184 4.094029 2.813699 19 O 4.138490 4.042730 4.071687 5.209454 2.803082 20 H 4.824633 4.799120 4.837838 5.858692 2.244710 16 17 18 19 20 16 O 0.000000 17 H 0.958457 0.000000 18 O 3.462263 4.335701 0.000000 19 O 3.047487 3.959951 1.421165 0.000000 20 H 2.677104 3.480350 1.875464 0.963056 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 0.016570 -2.723200 -0.298475 2 6 0 0.859481 -2.095665 -0.021188 3 1 0 0.933482 -2.088254 1.063163 4 1 0 1.764154 -2.534106 -0.437262 5 6 0 0.663697 -0.695257 -0.560264 6 1 0 0.529169 -0.720931 -1.643574 7 6 0 -0.540643 0.024693 0.036542 8 1 0 -0.389534 0.182941 1.106356 9 6 0 -1.809287 -0.697525 -0.215735 10 1 0 -1.890023 -1.296907 -1.113002 11 6 0 -3.038179 -0.348903 0.528538 12 1 0 -3.512218 0.540188 0.100162 13 1 0 -2.817838 -0.114601 1.569482 14 1 0 -3.769532 -1.153666 0.495882 15 8 0 1.846624 0.098805 -0.452554 16 8 0 2.229392 0.189011 0.919817 17 1 0 3.045932 -0.312887 0.918655 18 8 0 -0.685541 1.320254 -0.567032 19 8 0 0.147294 2.258223 0.101033 20 1 0 0.977271 2.167021 -0.378859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821829 1.2549774 0.8942198 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 508.6020875315 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 = 508.5904259105 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000076 0.000114 0.010734 Ang= 1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835276256 A.U. after 14 cycles NFock= 14 Conv=0.57D-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 -0.000779386 -0.000991337 -0.000171953 2 6 0.000172781 -0.000347845 0.000002864 3 1 0.000188071 -0.000181923 0.001381868 4 1 0.001055838 -0.000621282 -0.000311959 5 6 0.001499978 0.000540250 0.000374509 6 1 0.000187461 0.000063013 -0.001120388 7 6 0.001537079 0.001259684 -0.000067056 8 1 0.000143799 -0.000117879 0.001361310 9 6 -0.000233549 0.000199998 -0.000176398 10 1 -0.000020642 -0.000842347 -0.000791005 11 6 -0.000177146 -0.000274717 -0.000087753 12 1 -0.000771930 0.001173831 -0.000321146 13 1 0.000073975 0.000304053 0.001256840 14 1 -0.001042984 -0.000809248 0.000031547 15 8 0.001333923 -0.000883877 -0.001857322 16 8 -0.003171932 0.002297492 0.000462710 17 1 0.002863589 -0.002258514 -0.000244393 18 8 -0.002285797 0.000633560 -0.001434941 19 8 -0.002384620 0.002953630 0.001071761 20 1 0.001811493 -0.002096541 0.000640904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171932 RMS 0.001214466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004351421 RMS 0.001173439 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.67D-04 DEPred=-6.39D-04 R=-4.18D-01 Trust test=-4.18D-01 RLast= 2.76D-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 -0.60696. Iteration 1 RMS(Cart)= 0.03041940 RMS(Int)= 0.00246302 Iteration 2 RMS(Cart)= 0.00255102 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 0.00122 0.00256 0.00000 0.00256 2.05636 R2 2.05394 0.00139 0.00200 0.00000 0.00200 2.05594 R3 2.05605 0.00125 0.00190 0.00000 0.00190 2.05795 R4 2.85972 0.00239 0.00049 0.00000 0.00049 2.86021 R5 2.06345 0.00109 0.00185 0.00000 0.00185 2.06530 R6 2.88141 0.00435 0.00264 0.00000 0.00264 2.88405 R7 2.70003 0.00025 0.00352 0.00000 0.00352 2.70355 R8 2.06351 0.00133 0.00127 0.00000 0.00127 2.06478 R9 2.79954 0.00200 0.00009 0.00000 0.00009 2.79963 R10 2.71475 0.00153 0.00661 0.00000 0.00661 2.72137 R11 2.04481 0.00113 0.00194 0.00000 0.00194 2.04675 R12 2.79376 0.00213 0.00265 0.00000 0.00265 2.79642 R13 2.06897 0.00141 0.00216 0.00000 0.00216 2.07113 R14 2.05886 0.00128 0.00214 0.00000 0.00214 2.06100 R15 2.05589 0.00130 0.00233 0.00000 0.00233 2.05821 R16 2.69778 0.00013 0.01372 0.00000 0.01372 2.71150 R17 1.81122 0.00362 0.00458 0.00000 0.00458 1.81580 R18 2.68561 0.00104 0.01204 0.00000 0.01204 2.69765 R19 1.81991 0.00143 0.00440 0.00000 0.00440 1.82432 A1 1.88733 -0.00026 0.00148 0.00000 0.00148 1.88881 A2 1.89087 -0.00026 0.00064 0.00000 0.00064 1.89151 A3 1.92101 0.00045 -0.00061 0.00000 -0.00061 1.92041 A4 1.90462 -0.00024 -0.00056 0.00000 -0.00056 1.90405 A5 1.93680 0.00017 0.00024 0.00000 0.00024 1.93704 A6 1.92225 0.00012 -0.00113 0.00000 -0.00113 1.92112 A7 1.92580 0.00052 0.00250 0.00000 0.00251 1.92831 A8 1.98199 -0.00072 0.00093 0.00000 0.00093 1.98292 A9 1.96095 -0.00113 -0.00376 0.00000 -0.00377 1.95718 A10 1.87770 -0.00020 0.00268 0.00000 0.00268 1.88038 A11 1.76181 -0.00064 -0.00392 0.00000 -0.00392 1.75790 A12 1.94122 0.00221 0.00138 0.00000 0.00138 1.94260 A13 1.92047 0.00025 0.00490 0.00000 0.00490 1.92537 A14 1.96011 -0.00081 -0.00203 0.00000 -0.00203 1.95808 A15 1.91881 0.00203 -0.00026 0.00000 -0.00025 1.91857 A16 1.93477 0.00011 0.00181 0.00000 0.00181 1.93658 A17 1.87013 -0.00040 0.00134 0.00000 0.00134 1.87148 A18 1.85639 -0.00117 -0.00605 0.00000 -0.00605 1.85034 A19 2.06592 -0.00018 -0.00034 0.00000 -0.00034 2.06558 A20 2.10731 0.00038 0.00109 0.00000 0.00109 2.10839 A21 2.07837 -0.00019 -0.00102 0.00000 -0.00102 2.07735 A22 1.93309 0.00030 0.00065 0.00000 0.00065 1.93374 A23 1.94292 0.00014 0.00100 0.00000 0.00100 1.94392 A24 1.94899 0.00023 -0.00147 0.00000 -0.00147 1.94752 A25 1.86163 -0.00026 0.00021 0.00000 0.00021 1.86184 A26 1.87328 -0.00026 0.00003 0.00000 0.00003 1.87331 A27 1.90045 -0.00020 -0.00038 0.00000 -0.00038 1.90007 A28 1.90664 -0.00063 -0.01166 0.00000 -0.01166 1.89498 A29 1.76620 -0.00061 -0.01556 0.00000 -0.01556 1.75065 A30 1.91622 -0.00165 -0.00905 0.00000 -0.00905 1.90717 A31 1.78063 -0.00064 -0.01454 0.00000 -0.01454 1.76609 D1 -0.99236 -0.00022 -0.01013 0.00000 -0.01013 -1.00249 D2 1.11728 -0.00060 -0.00416 0.00000 -0.00417 1.11311 D3 -2.94366 0.00088 -0.00471 0.00000 -0.00471 -2.94837 D4 -3.08088 -0.00029 -0.01173 0.00000 -0.01173 -3.09261 D5 -0.97124 -0.00067 -0.00576 0.00000 -0.00576 -0.97700 D6 1.25101 0.00081 -0.00631 0.00000 -0.00631 1.24470 D7 1.09134 -0.00018 -0.01042 0.00000 -0.01042 1.08092 D8 -3.08220 -0.00056 -0.00446 0.00000 -0.00446 -3.08666 D9 -0.85995 0.00092 -0.00500 0.00000 -0.00500 -0.86496 D10 1.12704 -0.00071 -0.00138 0.00000 -0.00138 1.12566 D11 -1.03714 -0.00046 -0.00592 0.00000 -0.00592 -1.04305 D12 -3.10036 0.00018 0.00308 0.00000 0.00308 -3.09729 D13 -3.01968 -0.00066 0.00436 0.00000 0.00436 -3.01531 D14 1.09932 -0.00041 -0.00017 0.00000 -0.00017 1.09915 D15 -0.96390 0.00023 0.00883 0.00000 0.00882 -0.95508 D16 -1.10544 -0.00046 0.00183 0.00000 0.00183 -1.10361 D17 3.01356 -0.00021 -0.00270 0.00000 -0.00270 3.01086 D18 0.95034 0.00043 0.00629 0.00000 0.00629 0.95663 D19 -1.03737 -0.00014 0.00891 0.00000 0.00891 -1.02846 D20 -3.08878 0.00010 0.00980 0.00000 0.00980 -3.07897 D21 1.20643 -0.00019 0.00823 0.00000 0.00823 1.21465 D22 -0.51739 -0.00039 -0.00170 0.00000 -0.00170 -0.51909 D23 2.89400 -0.00044 -0.00037 0.00000 -0.00037 2.89363 D24 -2.67360 -0.00021 -0.00796 0.00000 -0.00796 -2.68156 D25 0.73779 -0.00025 -0.00663 0.00000 -0.00663 0.73115 D26 1.58237 0.00088 -0.00704 0.00000 -0.00705 1.57532 D27 -1.28943 0.00083 -0.00571 0.00000 -0.00572 -1.29514 D28 -1.47714 -0.00230 -0.03267 0.00000 -0.03268 -1.50982 D29 0.60960 -0.00110 -0.02612 0.00000 -0.02612 0.58348 D30 2.67980 -0.00177 -0.02644 0.00000 -0.02643 2.65337 D31 1.39616 -0.00005 0.00372 0.00000 0.00372 1.39989 D32 -0.67201 -0.00001 0.00239 0.00000 0.00239 -0.66962 D33 -2.80024 -0.00002 0.00322 0.00000 0.00322 -2.79702 D34 -1.47374 -0.00010 0.00495 0.00000 0.00495 -1.46879 D35 2.74127 -0.00006 0.00362 0.00000 0.00362 2.74489 D36 0.61305 -0.00007 0.00445 0.00000 0.00445 0.61749 D37 1.95859 -0.00069 -0.01189 0.00000 -0.01189 1.94670 D38 1.53439 -0.00432 -0.15187 0.00000 -0.15187 1.38252 Item Value Threshold Converged? Maximum Force 0.004351 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.196393 0.001800 NO RMS Displacement 0.031352 0.001200 NO Predicted change in Energy=-1.853573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.042234 -2.725069 -0.254312 2 6 0 0.883523 -2.085381 0.004859 3 1 0 0.969190 -2.058643 1.089106 4 1 0 1.788952 -2.522716 -0.413355 5 6 0 0.670576 -0.695976 -0.556451 6 1 0 0.536098 -0.737798 -1.640250 7 6 0 -0.538620 0.023464 0.034699 8 1 0 -0.388918 0.202770 1.102074 9 6 0 -1.801157 -0.713044 -0.206955 10 1 0 -1.878009 -1.323318 -1.098442 11 6 0 -3.034007 -0.367343 0.534922 12 1 0 -3.520011 0.510639 0.094298 13 1 0 -2.815746 -0.115974 1.573509 14 1 0 -3.756040 -1.182515 0.514121 15 8 0 1.849892 0.108834 -0.465485 16 8 0 2.232927 0.204118 0.914021 17 1 0 3.047311 -0.305711 0.901893 18 8 0 -0.701392 1.308349 -0.594919 19 8 0 0.100494 2.272367 0.087364 20 1 0 0.973009 2.084391 -0.280538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088181 0.000000 3 H 1.762993 1.087954 0.000000 4 H 1.765577 1.089021 1.773348 0.000000 5 C 2.145536 1.513559 2.157288 2.146677 0.000000 6 H 2.472645 2.154778 3.062937 2.502169 1.092911 7 C 2.824067 2.543738 2.778567 3.478703 1.526174 8 H 3.255444 2.838771 2.637919 3.803672 2.163557 9 C 2.729209 3.022529 3.341442 4.025717 2.496378 10 H 2.522854 3.069865 3.665053 3.918482 2.680037 11 C 3.955379 4.310413 4.381005 5.367103 3.875956 12 H 4.825031 5.112575 5.267237 6.135474 4.409129 13 H 4.279761 4.474798 4.281863 5.562668 4.126448 14 H 4.170953 4.753952 4.840042 5.779557 4.580150 15 O 3.367971 2.443291 2.808976 2.632772 1.430657 16 O 3.839827 2.808784 2.597648 3.065072 2.326671 17 H 4.027479 2.941746 2.725143 2.868528 2.815660 18 O 4.115514 3.793295 4.118668 4.572946 2.429217 19 O 5.009442 4.428308 4.529434 5.108271 3.090397 20 H 4.898769 4.180485 4.363562 4.680688 2.810344 6 7 8 9 10 6 H 0.000000 7 C 2.130725 0.000000 8 H 3.043134 1.092635 0.000000 9 C 2.741844 1.481500 2.132297 0.000000 10 H 2.542499 2.211740 3.064083 1.083093 0.000000 11 C 4.196935 2.574862 2.764631 1.479800 2.217678 12 H 4.584678 3.021521 3.303656 2.131340 2.735361 13 H 4.685058 2.751851 2.492657 2.134463 3.078368 14 H 4.823022 3.469298 3.688118 2.135865 2.479352 15 O 1.955227 2.441814 2.734654 3.751330 4.043382 16 O 3.207917 2.913300 2.628581 4.286212 4.825232 17 H 3.599358 3.703955 3.479410 4.990301 5.412544 18 O 2.609754 1.440084 2.049325 2.333673 2.926369 19 O 3.497928 2.338548 2.356352 3.551842 4.271951 20 H 3.162982 2.575231 2.703139 3.940439 4.517715 11 12 13 14 15 11 C 0.000000 12 H 1.095993 0.000000 13 H 1.090636 1.754052 0.000000 14 H 1.089160 1.760321 1.773123 0.000000 15 O 5.007996 5.413932 5.096686 5.835553 0.000000 16 O 5.311392 5.819124 5.101616 6.160390 1.434862 17 H 6.092692 6.666960 5.904448 6.870570 1.864237 18 O 3.086354 3.009315 3.346830 4.094540 2.822169 19 O 4.122314 4.026387 4.051821 5.195304 2.836708 20 H 4.767825 4.775399 4.757495 5.802419 2.169320 16 17 18 19 20 16 O 0.000000 17 H 0.960882 0.000000 18 O 3.479433 4.347230 0.000000 19 O 3.083551 3.999210 1.427537 0.000000 20 H 2.559256 3.378381 1.872083 0.965387 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 0.053265 -2.721771 -0.278372 2 6 0 0.892019 -2.081359 -0.012848 3 1 0 0.976791 -2.064002 1.071660 4 1 0 1.799348 -2.511632 -0.434258 5 6 0 0.674408 -0.687778 -0.561884 6 1 0 0.540881 -0.720401 -1.646117 7 6 0 -0.537844 0.021932 0.034742 8 1 0 -0.389584 0.192235 1.103792 9 6 0 -1.797503 -0.716988 -0.214454 10 1 0 -1.871467 -1.319546 -1.111417 11 6 0 -3.032154 -0.382433 0.529535 12 1 0 -3.521040 0.497673 0.096401 13 1 0 -2.815577 -0.139563 1.570494 14 1 0 -3.751186 -1.200016 0.500896 15 8 0 1.850706 0.120484 -0.462824 16 8 0 2.232376 0.204830 0.917772 17 1 0 3.048627 -0.301895 0.901714 18 8 0 -0.704849 1.311791 -0.583494 19 8 0 0.093005 2.272592 0.107992 20 1 0 0.966473 2.091096 -0.260905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0775159 1.2520058 0.8929217 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 508.1018963384 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 = 508.0902165859 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000054 0.000052 0.004359 Ang= 0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000019 -0.000059 -0.006373 Ang= -0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835773841 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000006362 -0.000487130 0.000101837 2 6 -0.000162244 -0.000910856 -0.000165467 3 1 -0.000104254 -0.000224754 0.000550392 4 1 0.000470642 -0.000479948 -0.000107726 5 6 0.001639721 0.001041717 -0.000827227 6 1 -0.000348642 -0.000165715 -0.000380884 7 6 -0.000861550 0.001501380 -0.001929110 8 1 0.000158239 -0.000108899 0.000588357 9 6 -0.000774291 -0.000732919 0.000073172 10 1 -0.000001735 -0.000436274 -0.000245523 11 6 -0.000201989 -0.000282054 -0.000072762 12 1 -0.000386234 0.000528837 -0.000060748 13 1 0.000001665 0.000130452 0.000494813 14 1 -0.000543482 -0.000185764 0.000061790 15 8 -0.000573341 0.000066064 0.002968957 16 8 0.000031342 0.000647968 -0.003697594 17 1 0.001134065 -0.000429748 0.001362473 18 8 0.000879694 0.000944538 0.002559186 19 8 -0.001352293 -0.000847002 -0.002169883 20 1 0.001001047 0.000430107 0.000895944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697594 RMS 0.001003213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476276 RMS 0.000790366 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00423 0.00453 0.00831 0.00866 Eigenvalues --- 0.00881 0.00984 0.01081 0.02203 0.03626 Eigenvalues --- 0.04615 0.04691 0.05509 0.05618 0.05742 Eigenvalues --- 0.07153 0.07345 0.07754 0.08332 0.13837 Eigenvalues --- 0.15493 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16038 0.17615 0.18167 Eigenvalues --- 0.19624 0.20605 0.22041 0.22823 0.25229 Eigenvalues --- 0.28995 0.29969 0.32684 0.33315 0.33445 Eigenvalues --- 0.33844 0.33977 0.34021 0.34096 0.34164 Eigenvalues --- 0.34306 0.34650 0.35015 0.35487 0.37131 Eigenvalues --- 0.37420 0.39731 0.51761 0.52843 RFO step: Lambda=-5.03469886D-04 EMin= 2.41915253D-03 Quartic linear search produced a step of -0.00530. Iteration 1 RMS(Cart)= 0.04433695 RMS(Int)= 0.00084300 Iteration 2 RMS(Cart)= 0.00093133 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00027 0.00001 -0.00130 -0.00129 2.05507 R2 2.05594 0.00053 0.00001 -0.00012 -0.00012 2.05582 R3 2.05795 0.00063 0.00001 0.00018 0.00019 2.05814 R4 2.86021 0.00210 0.00000 0.00608 0.00609 2.86630 R5 2.06530 0.00043 0.00001 -0.00029 -0.00029 2.06502 R6 2.88405 0.00217 0.00001 0.00511 0.00512 2.88917 R7 2.70355 0.00069 0.00001 -0.00136 -0.00135 2.70220 R8 2.06478 0.00058 0.00000 0.00060 0.00060 2.06539 R9 2.79963 0.00207 0.00000 0.00564 0.00564 2.80527 R10 2.72137 -0.00015 0.00002 -0.00573 -0.00571 2.71566 R11 2.04675 0.00045 0.00001 -0.00035 -0.00035 2.04640 R12 2.79642 0.00120 0.00001 0.00121 0.00122 2.79764 R13 2.07113 0.00062 0.00001 0.00001 0.00002 2.07115 R14 2.06100 0.00050 0.00001 -0.00033 -0.00032 2.06068 R15 2.05821 0.00050 0.00001 -0.00049 -0.00049 2.05773 R16 2.71150 -0.00192 0.00005 -0.01609 -0.01604 2.69546 R17 1.81580 0.00117 0.00002 -0.00156 -0.00155 1.81426 R18 2.69765 -0.00109 0.00004 -0.01254 -0.01249 2.68516 R19 1.82432 0.00048 0.00002 -0.00273 -0.00271 1.82160 A1 1.88881 -0.00037 0.00001 -0.00351 -0.00350 1.88531 A2 1.89151 -0.00037 0.00000 -0.00253 -0.00253 1.88898 A3 1.92041 0.00048 0.00000 0.00317 0.00316 1.92357 A4 1.90405 -0.00020 0.00000 -0.00052 -0.00053 1.90352 A5 1.93704 0.00016 0.00000 0.00068 0.00068 1.93772 A6 1.92112 0.00026 0.00000 0.00251 0.00250 1.92362 A7 1.92831 -0.00012 0.00001 -0.00521 -0.00521 1.92310 A8 1.98292 0.00012 0.00000 0.00123 0.00120 1.98412 A9 1.95718 0.00011 -0.00001 0.00597 0.00595 1.96313 A10 1.88038 -0.00017 0.00001 -0.00587 -0.00586 1.87451 A11 1.75790 -0.00010 -0.00001 0.00048 0.00049 1.75838 A12 1.94260 0.00012 0.00000 0.00255 0.00253 1.94513 A13 1.92537 -0.00016 0.00002 -0.00648 -0.00646 1.91891 A14 1.95808 0.00030 -0.00001 0.00439 0.00435 1.96243 A15 1.91857 0.00004 0.00000 0.00268 0.00263 1.92120 A16 1.93658 -0.00022 0.00001 -0.00442 -0.00440 1.93219 A17 1.87148 -0.00017 0.00000 -0.00415 -0.00414 1.86734 A18 1.85034 0.00020 -0.00002 0.00826 0.00821 1.85855 A19 2.06558 -0.00005 0.00000 0.00022 0.00022 2.06580 A20 2.10839 0.00016 0.00000 -0.00014 -0.00014 2.10826 A21 2.07735 -0.00010 0.00000 0.00049 0.00049 2.07783 A22 1.93374 0.00020 0.00000 0.00055 0.00055 1.93429 A23 1.94392 0.00002 0.00000 -0.00077 -0.00076 1.94316 A24 1.94752 0.00034 -0.00001 0.00335 0.00335 1.95087 A25 1.86184 -0.00019 0.00000 -0.00161 -0.00161 1.86023 A26 1.87331 -0.00025 0.00000 -0.00130 -0.00130 1.87200 A27 1.90007 -0.00017 0.00000 -0.00047 -0.00047 1.89960 A28 1.89498 0.00348 -0.00004 0.02174 0.02170 1.91668 A29 1.75065 0.00254 -0.00005 0.02661 0.02655 1.77720 A30 1.90717 0.00189 -0.00003 0.01371 0.01368 1.92085 A31 1.76609 0.00221 -0.00005 0.02389 0.02384 1.78993 D1 -1.00249 0.00006 -0.00003 0.01636 0.01632 -0.98617 D2 1.11311 -0.00017 -0.00001 0.00577 0.00575 1.11886 D3 -2.94837 0.00019 -0.00002 0.01546 0.01545 -2.93292 D4 -3.09261 0.00010 -0.00004 0.01824 0.01819 -3.07442 D5 -0.97700 -0.00013 -0.00002 0.00765 0.00763 -0.96938 D6 1.24470 0.00023 -0.00002 0.01734 0.01732 1.26202 D7 1.08092 0.00007 -0.00004 0.01678 0.01674 1.09766 D8 -3.08666 -0.00016 -0.00002 0.00619 0.00617 -3.08049 D9 -0.86496 0.00020 -0.00002 0.01588 0.01587 -0.84909 D10 1.12566 0.00007 0.00000 -0.04028 -0.04029 1.08538 D11 -1.04305 0.00026 -0.00002 -0.03288 -0.03290 -1.07595 D12 -3.09729 -0.00021 0.00001 -0.04767 -0.04767 3.13823 D13 -3.01531 -0.00013 0.00001 -0.05037 -0.05035 -3.06566 D14 1.09915 0.00006 0.00000 -0.04297 -0.04297 1.05619 D15 -0.95508 -0.00041 0.00003 -0.05776 -0.05773 -1.01281 D16 -1.10361 -0.00028 0.00001 -0.05167 -0.05167 -1.15528 D17 3.01086 -0.00009 -0.00001 -0.04428 -0.04429 2.96658 D18 0.95663 -0.00056 0.00002 -0.05907 -0.05905 0.89758 D19 -1.02846 -0.00031 0.00003 -0.02210 -0.02208 -1.05054 D20 -3.07897 -0.00016 0.00003 -0.01887 -0.01884 -3.09781 D21 1.21465 0.00005 0.00003 -0.01340 -0.01337 1.20128 D22 -0.51909 -0.00009 -0.00001 0.00563 0.00561 -0.51348 D23 2.89363 -0.00010 0.00000 0.00316 0.00314 2.89677 D24 -2.68156 0.00006 -0.00003 0.01418 0.01415 -2.66742 D25 0.73115 0.00005 -0.00002 0.01171 0.01168 0.74284 D26 1.57532 0.00026 -0.00002 0.01666 0.01665 1.59197 D27 -1.29514 0.00024 -0.00002 0.01419 0.01419 -1.28096 D28 -1.50982 -0.00004 -0.00011 -0.00517 -0.00527 -1.51508 D29 0.58348 -0.00031 -0.00009 -0.01394 -0.01402 0.56946 D30 2.65337 -0.00055 -0.00009 -0.01691 -0.01701 2.63635 D31 1.39989 -0.00009 0.00001 -0.00831 -0.00830 1.39159 D32 -0.66962 0.00000 0.00001 -0.00615 -0.00614 -0.67576 D33 -2.79702 -0.00005 0.00001 -0.00737 -0.00736 -2.80438 D34 -1.46879 -0.00011 0.00002 -0.01075 -0.01074 -1.47952 D35 2.74489 -0.00002 0.00001 -0.00859 -0.00858 2.73631 D36 0.61749 -0.00007 0.00002 -0.00982 -0.00980 0.60769 D37 1.94670 -0.00008 -0.00004 -0.01591 -0.01595 1.93075 D38 1.38252 -0.00097 -0.00052 -0.06633 -0.06685 1.31566 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.210354 0.001800 NO RMS Displacement 0.044480 0.001200 NO Predicted change in Energy=-2.601520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.059240 -2.748043 -0.219979 2 6 0 0.894349 -2.094785 0.021888 3 1 0 0.984442 -2.050781 1.105150 4 1 0 1.801005 -2.533028 -0.392966 5 6 0 0.665363 -0.713596 -0.561639 6 1 0 0.508997 -0.781451 -1.641022 7 6 0 -0.543701 0.010661 0.030892 8 1 0 -0.394761 0.170169 1.101838 9 6 0 -1.816012 -0.711740 -0.220229 10 1 0 -1.895441 -1.318323 -1.113785 11 6 0 -3.048377 -0.355663 0.518829 12 1 0 -3.518476 0.534980 0.086407 13 1 0 -2.831497 -0.118281 1.560811 14 1 0 -3.784559 -1.157358 0.486723 15 8 0 1.838928 0.101950 -0.512946 16 8 0 2.255772 0.269180 0.840870 17 1 0 3.069471 -0.239966 0.860523 18 8 0 -0.685523 1.307808 -0.571145 19 8 0 0.104241 2.259056 0.129160 20 1 0 0.996843 2.050656 -0.169223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087498 0.000000 3 H 1.760153 1.087892 0.000000 4 H 1.763491 1.089122 1.773045 0.000000 5 C 2.150137 1.516780 2.160570 2.151387 0.000000 6 H 2.467616 2.153744 3.062468 2.508974 1.092759 7 C 2.834947 2.549701 2.781869 3.485349 1.528882 8 H 3.235626 2.821013 2.614351 3.789869 2.161495 9 C 2.768230 3.052456 3.375233 4.053361 2.504753 10 H 2.581427 3.110558 3.708624 3.957120 2.688545 11 C 3.990815 4.337809 4.413709 5.393403 3.884250 12 H 4.865405 5.137397 5.291528 6.159493 4.414002 13 H 4.294557 4.489630 4.301578 5.577484 4.133670 14 H 4.219538 4.794478 4.891219 5.819351 4.593234 15 O 3.372770 2.450290 2.825356 2.637981 1.429944 16 O 3.879921 2.848251 2.658636 3.095405 2.337152 17 H 4.064409 2.979064 2.772408 2.904888 2.833127 18 O 4.138589 3.798069 4.108391 4.578930 2.431267 19 O 5.019458 4.426252 4.505775 5.110351 3.103018 20 H 4.889702 4.151109 4.294877 4.659066 2.811576 6 7 8 9 10 6 H 0.000000 7 C 2.128595 0.000000 8 H 3.040665 1.092955 0.000000 9 C 2.725652 1.484486 2.132036 0.000000 10 H 2.519431 2.214426 3.062129 1.082910 0.000000 11 C 4.183439 2.577921 2.767323 1.480447 2.218423 12 H 4.575756 3.021138 3.304812 2.132305 2.740335 13 H 4.674445 2.755229 2.496306 2.134364 3.077298 14 H 4.806582 3.474940 3.692077 2.138583 2.481190 15 O 1.954909 2.445611 2.757090 3.755843 4.040259 16 O 3.211672 2.925739 2.665189 4.320597 4.855246 17 H 3.620354 3.715659 3.496763 5.025787 5.450789 18 O 2.633728 1.437064 2.043927 2.340881 2.941925 19 O 3.541477 2.341957 2.357658 3.554585 4.282672 20 H 3.228779 2.564157 2.662402 3.942789 4.539550 11 12 13 14 15 11 C 0.000000 12 H 1.096005 0.000000 13 H 1.090465 1.752871 0.000000 14 H 1.088903 1.759279 1.772477 0.000000 15 O 5.015946 5.408189 5.114865 5.848829 0.000000 16 O 5.350527 5.829391 5.152548 6.216594 1.426374 17 H 6.128476 6.678386 5.943622 6.925249 1.875516 18 O 3.088407 3.009195 3.344274 4.098799 2.798273 19 O 4.114317 4.012274 4.039792 5.188690 2.841574 20 H 4.756847 4.769772 4.727948 5.795121 2.150513 16 17 18 19 20 16 O 0.000000 17 H 0.960064 0.000000 18 O 3.423997 4.306421 0.000000 19 O 3.015828 3.946212 1.420925 0.000000 20 H 2.403924 3.256243 1.882477 0.963950 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 0.042339 -2.751694 -0.190142 2 6 0 0.880013 -2.101984 0.052406 3 1 0 0.962642 -2.049693 1.135894 4 1 0 1.786686 -2.549571 -0.352314 5 6 0 0.664383 -0.724150 -0.543999 6 1 0 0.515298 -0.799824 -1.623892 7 6 0 -0.544056 0.012881 0.033876 8 1 0 -0.401727 0.180183 1.104531 9 6 0 -1.819304 -0.703168 -0.220514 10 1 0 -1.896363 -1.316522 -1.109644 11 6 0 -3.054536 -0.332941 0.506712 12 1 0 -3.515605 0.557201 0.063666 13 1 0 -2.843546 -0.088454 1.548261 14 1 0 -3.795775 -1.130011 0.475837 15 8 0 1.842957 0.084029 -0.493497 16 8 0 2.251205 0.259608 0.861881 17 1 0 3.061345 -0.254703 0.891550 18 8 0 -0.672952 1.305953 -0.579724 19 8 0 0.118079 2.257694 0.118478 20 1 0 1.011390 2.040986 -0.171753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0929279 1.2478994 0.8879839 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 508.0578918429 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 = 508.0462559611 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008012 -0.000051 0.004446 Ang= 1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835727456 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.000746607 -0.000325765 -0.000195712 2 6 0.000313715 0.000989712 0.000169002 3 1 0.000226230 0.000046681 0.000916310 4 1 0.000448663 -0.000099106 -0.000215695 5 6 -0.000175160 -0.000473145 -0.000213536 6 1 0.000662262 0.000235570 -0.000566614 7 6 0.000244054 0.000824774 0.001247014 8 1 -0.000068283 -0.000145458 0.001001814 9 6 0.000718967 0.000122654 -0.000102363 10 1 0.000105029 -0.000571300 -0.000348998 11 6 0.000171320 0.000107935 -0.000089197 12 1 -0.000237610 0.000560821 -0.000151904 13 1 0.000039577 0.000137993 0.000674763 14 1 -0.000349709 -0.000481600 -0.000091273 15 8 0.000653790 -0.000128136 -0.002573981 16 8 -0.002424619 0.000403014 0.002794732 17 1 0.001516917 -0.001496756 -0.000961317 18 8 -0.000551783 -0.000326892 -0.002013996 19 8 -0.001863359 0.001415555 0.002572690 20 1 0.001316608 -0.000796552 -0.001851735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794732 RMS 0.000986806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004420843 RMS 0.000847203 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 4.64D-05 DEPred=-2.60D-04 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.82D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00296 0.00419 0.00447 0.00827 0.00857 Eigenvalues --- 0.00880 0.00981 0.01145 0.02626 0.03818 Eigenvalues --- 0.04558 0.04664 0.05598 0.05635 0.05713 Eigenvalues --- 0.07133 0.07339 0.07732 0.08320 0.13986 Eigenvalues --- 0.15509 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16009 0.16031 0.17726 0.18777 Eigenvalues --- 0.19768 0.20412 0.22059 0.24025 0.27132 Eigenvalues --- 0.29498 0.29594 0.31638 0.33316 0.33398 Eigenvalues --- 0.33834 0.33976 0.34056 0.34078 0.34105 Eigenvalues --- 0.34306 0.34492 0.34813 0.35702 0.37113 Eigenvalues --- 0.37542 0.39661 0.51953 0.53740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.35712300D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46859 0.53141 Iteration 1 RMS(Cart)= 0.04826278 RMS(Int)= 0.00064277 Iteration 2 RMS(Cart)= 0.00100504 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00081 0.00069 0.00076 0.00144 2.05652 R2 2.05582 0.00093 0.00006 0.00162 0.00168 2.05750 R3 2.05814 0.00050 -0.00010 0.00122 0.00112 2.05926 R4 2.86630 -0.00026 -0.00323 0.00399 0.00075 2.86705 R5 2.06502 0.00045 0.00015 0.00083 0.00098 2.06600 R6 2.88917 0.00111 -0.00272 0.00612 0.00340 2.89257 R7 2.70220 -0.00093 0.00072 -0.00140 -0.00069 2.70152 R8 2.06539 0.00095 -0.00032 0.00200 0.00168 2.06707 R9 2.80527 -0.00031 -0.00300 0.00355 0.00055 2.80582 R10 2.71566 0.00091 0.00303 -0.00153 0.00150 2.71716 R11 2.04640 0.00060 0.00018 0.00098 0.00116 2.04756 R12 2.79764 0.00056 -0.00065 0.00223 0.00158 2.79922 R13 2.07115 0.00062 -0.00001 0.00135 0.00134 2.07249 R14 2.06068 0.00068 0.00017 0.00117 0.00135 2.06203 R15 2.05773 0.00059 0.00026 0.00098 0.00123 2.05896 R16 2.69546 0.00135 0.00852 -0.00683 0.00170 2.69715 R17 1.81426 0.00206 0.00082 0.00174 0.00256 1.81681 R18 2.68516 0.00047 0.00664 -0.00581 0.00083 2.68599 R19 1.82160 0.00196 0.00144 0.00073 0.00217 1.82377 A1 1.88531 0.00011 0.00186 -0.00171 0.00015 1.88546 A2 1.88898 0.00018 0.00135 -0.00106 0.00029 1.88927 A3 1.92357 -0.00023 -0.00168 0.00154 -0.00014 1.92343 A4 1.90352 -0.00001 0.00028 -0.00068 -0.00039 1.90313 A5 1.93772 0.00007 -0.00036 0.00068 0.00032 1.93804 A6 1.92362 -0.00012 -0.00133 0.00111 -0.00022 1.92340 A7 1.92310 0.00056 0.00277 -0.00085 0.00192 1.92503 A8 1.98412 -0.00063 -0.00064 -0.00124 -0.00186 1.98226 A9 1.96313 -0.00122 -0.00316 -0.00160 -0.00475 1.95838 A10 1.87451 0.00007 0.00312 -0.00116 0.00196 1.87648 A11 1.75838 -0.00001 -0.00026 0.00032 0.00005 1.75843 A12 1.94513 0.00137 -0.00134 0.00463 0.00329 1.94842 A13 1.91891 0.00021 0.00344 -0.00143 0.00199 1.92090 A14 1.96243 -0.00096 -0.00231 -0.00125 -0.00354 1.95889 A15 1.92120 0.00119 -0.00140 0.00491 0.00353 1.92473 A16 1.93219 0.00016 0.00234 -0.00426 -0.00192 1.93026 A17 1.86734 0.00020 0.00220 0.00139 0.00357 1.87091 A18 1.85855 -0.00076 -0.00436 0.00095 -0.00339 1.85517 A19 2.06580 0.00001 -0.00012 0.00021 0.00009 2.06589 A20 2.10826 -0.00017 0.00007 -0.00009 -0.00002 2.10824 A21 2.07783 0.00016 -0.00026 0.00071 0.00045 2.07828 A22 1.93429 0.00006 -0.00029 0.00073 0.00044 1.93473 A23 1.94316 0.00015 0.00041 0.00010 0.00050 1.94366 A24 1.95087 -0.00017 -0.00178 0.00154 -0.00024 1.95062 A25 1.86023 -0.00009 0.00086 -0.00132 -0.00047 1.85976 A26 1.87200 0.00005 0.00069 -0.00076 -0.00007 1.87194 A27 1.89960 0.00000 0.00025 -0.00045 -0.00020 1.89939 A28 1.91668 -0.00442 -0.01153 0.00433 -0.00721 1.90948 A29 1.77720 -0.00198 -0.01411 0.00924 -0.00487 1.77233 A30 1.92085 0.00018 -0.00727 0.00731 0.00004 1.92089 A31 1.78993 -0.00213 -0.01267 0.00701 -0.00566 1.78427 D1 -0.98617 -0.00018 -0.00867 0.00439 -0.00428 -0.99045 D2 1.11886 -0.00011 -0.00306 0.00143 -0.00163 1.11724 D3 -2.93292 0.00018 -0.00821 0.00540 -0.00281 -2.93573 D4 -3.07442 -0.00021 -0.00967 0.00509 -0.00458 -3.07899 D5 -0.96938 -0.00014 -0.00405 0.00213 -0.00193 -0.97131 D6 1.26202 0.00015 -0.00921 0.00610 -0.00311 1.25892 D7 1.09766 -0.00017 -0.00890 0.00475 -0.00415 1.09352 D8 -3.08049 -0.00010 -0.00328 0.00179 -0.00150 -3.08198 D9 -0.84909 0.00019 -0.00843 0.00576 -0.00268 -0.85176 D10 1.08538 -0.00056 0.02141 0.02467 0.04608 1.13146 D11 -1.07595 -0.00024 0.01748 0.03214 0.04962 -1.02633 D12 3.13823 0.00053 0.02533 0.02846 0.05380 -3.09116 D13 -3.06566 -0.00021 0.02676 0.02197 0.04872 -3.01695 D14 1.05619 0.00011 0.02283 0.02944 0.05226 1.10845 D15 -1.01281 0.00088 0.03068 0.02575 0.05644 -0.95637 D16 -1.15528 0.00047 0.02746 0.02391 0.05137 -1.10391 D17 2.96658 0.00078 0.02353 0.03138 0.05491 3.02149 D18 0.89758 0.00156 0.03138 0.02770 0.05909 0.95667 D19 -1.05054 0.00104 0.01173 0.01882 0.03056 -1.01997 D20 -3.09781 0.00091 0.01001 0.02032 0.03033 -3.06748 D21 1.20128 0.00031 0.00710 0.01972 0.02681 1.22810 D22 -0.51348 -0.00012 -0.00298 0.00936 0.00639 -0.50709 D23 2.89677 -0.00017 -0.00167 0.00580 0.00414 2.90091 D24 -2.66742 0.00017 -0.00752 0.01530 0.00778 -2.65963 D25 0.74284 0.00012 -0.00621 0.01174 0.00553 0.74837 D26 1.59197 0.00029 -0.00885 0.01530 0.00644 1.59842 D27 -1.28096 0.00024 -0.00754 0.01174 0.00419 -1.27676 D28 -1.51508 -0.00066 0.00280 -0.02056 -0.01778 -1.53286 D29 0.56946 0.00038 0.00745 -0.01872 -0.01126 0.55820 D30 2.63635 0.00028 0.00904 -0.02248 -0.01343 2.62293 D31 1.39159 -0.00003 0.00441 -0.00691 -0.00250 1.38908 D32 -0.67576 -0.00005 0.00326 -0.00579 -0.00253 -0.67829 D33 -2.80438 -0.00003 0.00391 -0.00636 -0.00245 -2.80683 D34 -1.47952 -0.00006 0.00570 -0.01042 -0.00472 -1.48424 D35 2.73631 -0.00008 0.00456 -0.00930 -0.00474 2.73157 D36 0.60769 -0.00006 0.00521 -0.00987 -0.00466 0.60303 D37 1.93075 -0.00033 0.00847 -0.05461 -0.04614 1.88462 D38 1.31566 0.00134 0.03553 -0.00412 0.03140 1.34707 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.212278 0.001800 NO RMS Displacement 0.048189 0.001200 NO Predicted change in Energy=-2.175686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.048555 -2.729419 -0.261806 2 6 0 0.886063 -2.087479 0.004291 3 1 0 0.959992 -2.062840 1.090281 4 1 0 1.795865 -2.526729 -0.404110 5 6 0 0.678144 -0.694296 -0.559303 6 1 0 0.542143 -0.740064 -1.643122 7 6 0 -0.537019 0.028354 0.027328 8 1 0 -0.385917 0.210148 1.095325 9 6 0 -1.799610 -0.718575 -0.201842 10 1 0 -1.872302 -1.349735 -1.079553 11 6 0 -3.035412 -0.362546 0.533162 12 1 0 -3.519212 0.512501 0.082592 13 1 0 -2.819418 -0.099069 1.569789 14 1 0 -3.761093 -1.175175 0.520790 15 8 0 1.859787 0.105620 -0.472368 16 8 0 2.267069 0.203167 0.892077 17 1 0 3.051756 -0.352299 0.898872 18 8 0 -0.706525 1.309916 -0.602196 19 8 0 0.056510 2.294257 0.082733 20 1 0 0.950929 2.115707 -0.232783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088262 0.000000 3 H 1.761586 1.088782 0.000000 4 H 1.764774 1.089712 1.774002 0.000000 5 C 2.150957 1.517177 2.161823 2.152021 0.000000 6 H 2.471679 2.155871 3.065262 2.509809 1.093278 7 C 2.834045 2.549989 2.782805 3.486680 1.530680 8 H 3.266746 2.843831 2.641585 3.807752 2.165187 9 C 2.731813 3.021461 3.330470 4.029612 2.503524 10 H 2.502386 3.054106 3.638487 3.911137 2.684220 11 C 3.967986 4.316603 4.377742 5.376188 3.885104 12 H 4.832972 5.115904 5.264132 6.141974 4.414316 13 H 4.301017 4.487220 4.286054 5.575899 4.137664 14 H 4.188263 4.763940 4.837449 5.793265 4.593982 15 O 3.370808 2.446432 2.820235 2.634010 1.429582 16 O 3.853999 2.818226 2.623456 3.058507 2.331657 17 H 4.002136 2.915708 2.708887 2.828987 2.806647 18 O 4.123378 3.800850 4.125196 4.584871 2.436394 19 O 5.035483 4.460260 4.562425 5.148230 3.119308 20 H 4.928526 4.210366 4.383016 4.721809 2.842031 6 7 8 9 10 6 H 0.000000 7 C 2.132009 0.000000 8 H 3.043565 1.093845 0.000000 9 C 2.749828 1.484775 2.131595 0.000000 10 H 2.553204 2.215242 3.061482 1.083524 0.000000 11 C 4.204477 2.578883 2.768362 1.481281 2.219958 12 H 4.587114 3.021743 3.306748 2.133889 2.744233 13 H 4.694014 2.757674 2.498532 2.135994 3.078994 14 H 4.836288 3.476585 3.693376 2.139649 2.481754 15 O 1.955002 2.449560 2.740761 3.760807 4.051570 16 O 3.208160 2.939602 2.660769 4.310933 4.840787 17 H 3.593084 3.712653 3.488916 4.988134 5.399574 18 O 2.616318 1.437858 2.047890 2.338780 2.942898 19 O 3.524418 2.343002 2.358938 3.550115 4.283678 20 H 3.211167 2.576565 2.679959 3.949629 4.549389 11 12 13 14 15 11 C 0.000000 12 H 1.096715 0.000000 13 H 1.091178 1.753706 0.000000 14 H 1.089557 1.760334 1.773458 0.000000 15 O 5.019287 5.422837 5.109527 5.849880 0.000000 16 O 5.344637 5.850812 5.140330 6.194870 1.427271 17 H 6.098152 6.677710 5.914807 6.872771 1.873707 18 O 3.083809 3.002668 3.341717 4.094773 2.837806 19 O 4.101398 3.995052 4.026202 5.177156 2.889650 20 H 4.755977 4.759400 4.729695 5.796631 2.218980 16 17 18 19 20 16 O 0.000000 17 H 0.961417 0.000000 18 O 3.507137 4.375025 0.000000 19 O 3.148693 4.079441 1.421364 0.000000 20 H 2.579795 3.432953 1.879606 0.965099 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 0.094425 -2.726930 -0.283980 2 6 0 0.920717 -2.074037 -0.009596 3 1 0 0.991864 -2.058954 1.076754 4 1 0 1.838485 -2.494269 -0.420181 5 6 0 0.691224 -0.678927 -0.559895 6 1 0 0.558355 -0.716173 -1.644429 7 6 0 -0.536896 0.017890 0.030992 8 1 0 -0.391124 0.191541 1.101083 9 6 0 -1.786573 -0.747296 -0.208498 10 1 0 -1.846997 -1.370832 -1.092566 11 6 0 -3.029644 -0.418842 0.527087 12 1 0 -3.526737 0.452592 0.084046 13 1 0 -2.820260 -0.162151 1.566768 14 1 0 -3.741882 -1.243077 0.504993 15 8 0 1.859406 0.139321 -0.462299 16 8 0 2.262057 0.229995 0.903993 17 1 0 3.055726 -0.312594 0.907143 18 8 0 -0.726010 1.302682 -0.586244 19 8 0 0.019294 2.292543 0.110156 20 1 0 0.917206 2.131790 -0.205012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0650541 1.2434512 0.8846599 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.8944454778 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.8827363679 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.007696 -0.000365 -0.011800 Ang= -1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835845370 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000037160 -0.000139542 -0.000042504 2 6 -0.000178943 0.000240354 0.000165498 3 1 -0.000010473 -0.000016935 0.000190045 4 1 0.000195746 0.000010721 -0.000129803 5 6 -0.000423730 -0.000136526 -0.000248524 6 1 0.000057700 -0.000027110 -0.000154172 7 6 0.000107993 -0.000392316 0.000732363 8 1 0.000199449 0.000003340 0.000179520 9 6 0.000026008 0.000035004 -0.000183592 10 1 -0.000053646 -0.000181715 0.000010517 11 6 0.000061945 0.000176790 -0.000197705 12 1 -0.000025344 0.000182147 -0.000003306 13 1 0.000030469 0.000015634 0.000239360 14 1 -0.000038399 -0.000166592 -0.000060465 15 8 -0.000063822 0.000663845 -0.000779424 16 8 -0.001198955 0.000951124 0.001111799 17 1 0.000585760 -0.000493744 -0.000435704 18 8 -0.000239460 -0.000573234 -0.001174417 19 8 0.000297928 0.000422989 0.001449252 20 1 0.000706934 -0.000574233 -0.000668740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449252 RMS 0.000454267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710151 RMS 0.000609613 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.18D-04 DEPred=-2.18D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.1213D-01 5.3556D-01 Trust test= 5.42D-01 RLast= 1.79D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 -1 1 0 Eigenvalues --- 0.00344 0.00398 0.00443 0.00795 0.00879 Eigenvalues --- 0.00906 0.00980 0.01586 0.02657 0.03972 Eigenvalues --- 0.04647 0.04795 0.05602 0.05710 0.05754 Eigenvalues --- 0.07133 0.07334 0.07750 0.08607 0.15481 Eigenvalues --- 0.15655 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16436 0.17669 0.19038 Eigenvalues --- 0.20194 0.21899 0.23130 0.24950 0.27904 Eigenvalues --- 0.28741 0.30866 0.33010 0.33323 0.33532 Eigenvalues --- 0.33823 0.33977 0.34036 0.34063 0.34117 Eigenvalues --- 0.34312 0.34373 0.34833 0.35656 0.37063 Eigenvalues --- 0.39389 0.39662 0.52002 0.52921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.28432479D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40110 0.27280 0.32609 Iteration 1 RMS(Cart)= 0.01883582 RMS(Int)= 0.00013044 Iteration 2 RMS(Cart)= 0.00018683 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00012 -0.00044 0.00106 0.00061 2.05713 R2 2.05750 0.00019 -0.00097 0.00162 0.00065 2.05815 R3 2.05926 0.00021 -0.00073 0.00128 0.00055 2.05981 R4 2.86705 -0.00002 -0.00243 0.00240 -0.00004 2.86701 R5 2.06600 0.00015 -0.00049 0.00097 0.00047 2.06647 R6 2.89257 -0.00123 -0.00370 0.00280 -0.00090 2.89166 R7 2.70152 0.00006 0.00085 -0.00064 0.00021 2.70173 R8 2.06707 0.00020 -0.00120 0.00181 0.00060 2.06767 R9 2.80582 0.00000 -0.00217 0.00211 -0.00006 2.80576 R10 2.71716 -0.00056 0.00096 -0.00060 0.00036 2.71752 R11 2.04756 0.00010 -0.00058 0.00105 0.00046 2.04803 R12 2.79922 0.00001 -0.00134 0.00180 0.00045 2.79967 R13 2.07249 0.00016 -0.00081 0.00138 0.00057 2.07306 R14 2.06203 0.00024 -0.00070 0.00136 0.00066 2.06269 R15 2.05896 0.00015 -0.00058 0.00115 0.00056 2.05953 R16 2.69715 0.00050 0.00422 -0.00197 0.00225 2.69940 R17 1.81681 0.00076 -0.00103 0.00239 0.00136 1.81818 R18 2.68599 0.00081 0.00358 -0.00141 0.00216 2.68815 R19 1.82377 0.00098 -0.00042 0.00189 0.00147 1.82525 A1 1.88546 -0.00004 0.00105 -0.00076 0.00029 1.88575 A2 1.88927 0.00001 0.00065 -0.00054 0.00011 1.88938 A3 1.92343 0.00013 -0.00095 0.00111 0.00016 1.92359 A4 1.90313 0.00006 0.00041 -0.00045 -0.00004 1.90309 A5 1.93804 0.00005 -0.00042 0.00062 0.00021 1.93825 A6 1.92340 -0.00019 -0.00068 -0.00003 -0.00071 1.92269 A7 1.92503 -0.00033 0.00055 0.00150 0.00205 1.92707 A8 1.98226 0.00053 0.00072 -0.00054 0.00018 1.98245 A9 1.95838 0.00103 0.00091 -0.00118 -0.00028 1.95810 A10 1.87648 0.00041 0.00074 0.00209 0.00283 1.87930 A11 1.75843 0.00010 -0.00019 -0.00005 -0.00023 1.75819 A12 1.94842 -0.00181 -0.00280 -0.00151 -0.00430 1.94412 A13 1.92090 -0.00024 0.00092 -0.00127 -0.00035 1.92055 A14 1.95889 0.00125 0.00070 0.00119 0.00190 1.96079 A15 1.92473 -0.00183 -0.00297 -0.00071 -0.00367 1.92105 A16 1.93026 -0.00021 0.00259 -0.00090 0.00169 1.93195 A17 1.87091 0.00029 -0.00079 0.00059 -0.00020 1.87071 A18 1.85517 0.00070 -0.00065 0.00115 0.00051 1.85567 A19 2.06589 0.00020 -0.00013 0.00042 0.00029 2.06618 A20 2.10824 -0.00024 0.00006 -0.00043 -0.00037 2.10787 A21 2.07828 0.00003 -0.00043 0.00034 -0.00008 2.07820 A22 1.93473 0.00004 -0.00044 0.00069 0.00025 1.93497 A23 1.94366 0.00003 -0.00005 0.00028 0.00023 1.94388 A24 1.95062 -0.00015 -0.00095 0.00034 -0.00060 1.95002 A25 1.85976 -0.00002 0.00081 -0.00086 -0.00005 1.85971 A26 1.87194 0.00008 0.00047 -0.00021 0.00025 1.87219 A27 1.89939 0.00003 0.00028 -0.00032 -0.00005 1.89935 A28 1.90948 -0.00082 -0.00276 -0.00121 -0.00397 1.90551 A29 1.77233 -0.00081 -0.00574 0.00116 -0.00458 1.76775 A30 1.92089 -0.00271 -0.00448 -0.00041 -0.00490 1.91600 A31 1.78427 -0.00102 -0.00438 -0.00064 -0.00503 1.77924 D1 -0.99045 0.00000 -0.00276 0.00173 -0.00103 -0.99148 D2 1.11724 0.00066 -0.00090 0.00515 0.00425 1.12149 D3 -2.93573 -0.00051 -0.00336 0.00158 -0.00178 -2.93751 D4 -3.07899 -0.00006 -0.00319 0.00157 -0.00163 -3.08062 D5 -0.97131 0.00060 -0.00133 0.00499 0.00365 -0.96765 D6 1.25892 -0.00057 -0.00379 0.00141 -0.00238 1.25653 D7 1.09352 -0.00003 -0.00298 0.00174 -0.00124 1.09228 D8 -3.08198 0.00063 -0.00112 0.00516 0.00405 -3.07794 D9 -0.85176 -0.00054 -0.00357 0.00158 -0.00199 -0.85375 D10 1.13146 0.00026 -0.01446 -0.00698 -0.02144 1.11001 D11 -1.02633 -0.00019 -0.01899 -0.00573 -0.02472 -1.05105 D12 -3.09116 -0.00065 -0.01668 -0.00746 -0.02414 -3.11529 D13 -3.01695 0.00048 -0.01276 -0.00393 -0.01669 -3.03363 D14 1.10845 0.00004 -0.01729 -0.00268 -0.01997 1.08848 D15 -0.95637 -0.00043 -0.01497 -0.00441 -0.01938 -0.97575 D16 -1.10391 -0.00004 -0.01392 -0.00359 -0.01751 -1.12142 D17 3.02149 -0.00048 -0.01845 -0.00234 -0.02079 3.00070 D18 0.95667 -0.00095 -0.01613 -0.00407 -0.02020 0.93646 D19 -1.01997 -0.00041 -0.01111 0.00543 -0.00568 -1.02565 D20 -3.06748 -0.00052 -0.01202 0.00422 -0.00780 -3.07528 D21 1.22810 -0.00035 -0.01170 0.00243 -0.00927 1.21883 D22 -0.50709 0.00054 -0.00566 0.00985 0.00420 -0.50289 D23 2.90091 0.00058 -0.00350 0.00839 0.00488 2.90580 D24 -2.65963 0.00010 -0.00928 0.01131 0.00203 -2.65760 D25 0.74837 0.00014 -0.00712 0.00984 0.00272 0.75109 D26 1.59842 -0.00053 -0.00929 0.01042 0.00113 1.59954 D27 -1.27676 -0.00049 -0.00714 0.00895 0.00181 -1.27495 D28 -1.53286 0.00129 0.01236 0.00799 0.02035 -1.51251 D29 0.55820 0.00014 0.01132 0.00641 0.01773 0.57593 D30 2.62293 0.00040 0.01359 0.00625 0.01985 2.64277 D31 1.38908 -0.00006 0.00421 -0.00659 -0.00238 1.38670 D32 -0.67829 -0.00008 0.00352 -0.00614 -0.00262 -0.68091 D33 -2.80683 -0.00003 0.00387 -0.00616 -0.00229 -2.80913 D34 -1.48424 -0.00004 0.00633 -0.00807 -0.00175 -1.48598 D35 2.73157 -0.00006 0.00564 -0.00763 -0.00199 2.72958 D36 0.60303 -0.00001 0.00599 -0.00765 -0.00166 0.60137 D37 1.88462 0.00006 0.03283 -0.03822 -0.00539 1.87923 D38 1.34707 0.00007 0.00299 0.00103 0.00402 1.35109 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.062476 0.001800 NO RMS Displacement 0.018833 0.001200 NO Predicted change in Energy=-7.589995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.061341 -2.736034 -0.246905 2 6 0 0.895472 -2.085244 0.009449 3 1 0 0.977081 -2.053136 1.095039 4 1 0 1.806362 -2.519228 -0.402923 5 6 0 0.672374 -0.697486 -0.561624 6 1 0 0.530303 -0.749028 -1.644658 7 6 0 -0.540867 0.021293 0.032449 8 1 0 -0.388618 0.192132 1.102416 9 6 0 -1.806876 -0.716807 -0.206059 10 1 0 -1.881223 -1.340163 -1.089494 11 6 0 -3.042597 -0.359500 0.528944 12 1 0 -3.519310 0.523560 0.085783 13 1 0 -2.828112 -0.107990 1.569218 14 1 0 -3.773586 -1.167531 0.506030 15 8 0 1.847582 0.113130 -0.485428 16 8 0 2.252353 0.225586 0.879861 17 1 0 3.038566 -0.328930 0.889431 18 8 0 -0.701974 1.310076 -0.584862 19 8 0 0.088610 2.274098 0.100098 20 1 0 0.973424 2.082646 -0.236609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088586 0.000000 3 H 1.762312 1.089127 0.000000 4 H 1.765345 1.090005 1.774496 0.000000 5 C 2.151299 1.517159 2.162213 2.151710 0.000000 6 H 2.474233 2.157520 3.066961 2.510745 1.093529 7 C 2.836115 2.549726 2.781460 3.486155 1.530203 8 H 3.255348 2.833710 2.628007 3.799402 2.164752 9 C 2.751215 3.036734 3.350978 4.042643 2.504692 10 H 2.536132 3.077801 3.667481 3.931902 2.685617 11 C 3.985510 4.330873 4.398486 5.389360 3.886462 12 H 4.853524 5.128547 5.279725 6.153062 4.413650 13 H 4.307419 4.495275 4.299760 5.584063 4.140217 14 H 4.211150 4.784235 4.868272 5.812839 4.596455 15 O 3.371244 2.446276 2.819283 2.633973 1.429691 16 O 3.852444 2.817566 2.620151 3.062424 2.329436 17 H 3.993654 2.907208 2.695344 2.825935 2.800045 18 O 4.131328 3.799110 4.117340 4.581311 2.433038 19 O 5.022208 4.434311 4.528161 5.116607 3.099833 20 H 4.904251 4.175875 4.344881 4.679603 2.815208 6 7 8 9 10 6 H 0.000000 7 C 2.133891 0.000000 8 H 3.045754 1.094164 0.000000 9 C 2.744633 1.484742 2.133011 0.000000 10 H 2.544230 2.215598 3.062722 1.083769 0.000000 11 C 4.200225 2.578791 2.770699 1.481521 2.220322 12 H 4.584024 3.020967 3.308266 2.134505 2.745554 13 H 4.692428 2.758598 2.501822 2.136631 3.079545 14 H 4.829500 3.476788 3.696265 2.139666 2.481237 15 O 1.955085 2.445674 2.743735 3.757913 4.047338 16 O 3.207573 2.926075 2.650542 4.306352 4.839047 17 H 3.590191 3.697217 3.473104 4.982856 5.398431 18 O 2.623277 1.438050 2.048145 2.339349 2.944324 19 O 3.518318 2.340074 2.359443 3.554169 4.284653 20 H 3.193327 2.571895 2.687413 3.945623 4.537846 11 12 13 14 15 11 C 0.000000 12 H 1.097015 0.000000 13 H 1.091527 1.754193 0.000000 14 H 1.089855 1.760980 1.773955 0.000000 15 O 5.016591 5.412788 5.112004 5.849839 0.000000 16 O 5.338723 5.833648 5.137861 6.196165 1.428460 17 H 6.091915 6.661706 5.910062 6.874275 1.871922 18 O 3.083272 3.000959 3.342370 4.094311 2.818298 19 O 4.113904 4.010197 4.042268 5.189042 2.847210 20 H 4.762203 4.766482 4.744637 5.800799 2.169114 16 17 18 19 20 16 O 0.000000 17 H 0.962138 0.000000 18 O 3.471250 4.341833 0.000000 19 O 3.079970 4.012610 1.422509 0.000000 20 H 2.516115 3.368749 1.877526 0.965879 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 0.078659 -2.736804 -0.253009 2 6 0 0.907933 -2.082242 0.009425 3 1 0 0.984606 -2.053729 1.095475 4 1 0 1.823080 -2.509492 -0.400546 5 6 0 0.679422 -0.693651 -0.557466 6 1 0 0.542388 -0.741952 -1.641299 7 6 0 -0.540489 0.015989 0.033930 8 1 0 -0.393901 0.183690 1.105183 9 6 0 -1.801210 -0.728406 -0.212882 10 1 0 -1.868132 -1.348868 -1.098944 11 6 0 -3.042154 -0.380885 0.518001 12 1 0 -3.521954 0.501099 0.076030 13 1 0 -2.833663 -0.132049 1.560135 14 1 0 -3.768414 -1.192970 0.488873 15 8 0 1.849641 0.123348 -0.473094 16 8 0 2.247785 0.233000 0.894369 17 1 0 3.037099 -0.317065 0.905338 18 8 0 -0.706243 1.306132 -0.579294 19 8 0 0.075822 2.272070 0.112710 20 1 0 0.963180 2.086914 -0.220812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820443 1.2466225 0.8882248 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 507.6820470506 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 = 507.6703581797 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002113 0.000432 0.005479 Ang= 0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835925072 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000021706 0.000005410 -0.000010855 2 6 -0.000111983 0.000080508 -0.000036574 3 1 -0.000074959 0.000011604 -0.000059697 4 1 0.000010702 -0.000024346 -0.000050841 5 6 -0.000460716 -0.000148121 -0.000187518 6 1 -0.000080070 -0.000107260 0.000072323 7 6 -0.000059871 0.000072741 0.000116843 8 1 0.000064279 -0.000075876 -0.000029514 9 6 0.000067175 0.000044599 -0.000149773 10 1 0.000026250 -0.000140416 0.000157578 11 6 -0.000004278 0.000071479 -0.000123499 12 1 0.000084249 0.000012518 0.000062528 13 1 0.000012680 -0.000029412 0.000018864 14 1 0.000056383 0.000012407 -0.000038449 15 8 0.000160035 0.000094434 -0.000030509 16 8 0.000176047 0.000106252 0.000270066 17 1 0.000167714 0.000081595 0.000059506 18 8 -0.000328429 -0.000437189 -0.000338672 19 8 0.000181649 0.000438027 0.000421124 20 1 0.000091435 -0.000068957 -0.000122929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460716 RMS 0.000158347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753753 RMS 0.000146797 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -7.97D-05 DEPred=-7.59D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 3.5676D-01 2.2263D-01 Trust test= 1.05D+00 RLast= 7.42D-02 DXMaxT set to 2.23D-01 ITU= 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00362 0.00421 0.00519 0.00708 0.00879 Eigenvalues --- 0.00932 0.00981 0.01555 0.02693 0.04104 Eigenvalues --- 0.04641 0.04777 0.05607 0.05714 0.05794 Eigenvalues --- 0.07135 0.07332 0.07765 0.08595 0.15472 Eigenvalues --- 0.15661 0.15913 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16023 0.16124 0.17719 0.18969 Eigenvalues --- 0.20180 0.21917 0.23866 0.25471 0.27506 Eigenvalues --- 0.30005 0.31143 0.33307 0.33415 0.33650 Eigenvalues --- 0.33883 0.33965 0.33997 0.34095 0.34183 Eigenvalues --- 0.34309 0.34541 0.34996 0.36161 0.37219 Eigenvalues --- 0.38433 0.42803 0.51590 0.52451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.39103336D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.66367 0.08293 0.10285 0.15055 Iteration 1 RMS(Cart)= 0.00708793 RMS(Int)= 0.00011013 Iteration 2 RMS(Cart)= 0.00010493 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 -0.00002 -0.00038 0.00051 0.00013 2.05726 R2 2.05815 -0.00007 -0.00063 0.00067 0.00004 2.05819 R3 2.05981 0.00004 -0.00050 0.00071 0.00021 2.06002 R4 2.86701 -0.00015 -0.00109 0.00075 -0.00035 2.86667 R5 2.06647 -0.00006 -0.00036 0.00037 0.00000 2.06647 R6 2.89166 -0.00021 -0.00133 0.00087 -0.00046 2.89120 R7 2.70173 0.00059 0.00031 0.00071 0.00101 2.70274 R8 2.06767 -0.00003 -0.00072 0.00082 0.00010 2.06777 R9 2.80576 -0.00018 -0.00097 0.00057 -0.00039 2.80536 R10 2.71752 -0.00004 0.00036 -0.00032 0.00004 2.71756 R11 2.04803 -0.00005 -0.00040 0.00042 0.00002 2.04805 R12 2.79967 -0.00015 -0.00074 0.00056 -0.00018 2.79949 R13 2.07306 -0.00005 -0.00053 0.00057 0.00004 2.07310 R14 2.06269 0.00001 -0.00051 0.00070 0.00019 2.06288 R15 2.05953 -0.00005 -0.00043 0.00048 0.00005 2.05957 R16 2.69940 0.00043 0.00123 -0.00003 0.00120 2.70060 R17 1.81818 0.00009 -0.00087 0.00132 0.00045 1.81862 R18 2.68815 0.00055 0.00094 0.00042 0.00137 2.68952 R19 1.82525 0.00014 -0.00064 0.00112 0.00048 1.82573 A1 1.88575 0.00000 0.00039 -0.00044 -0.00005 1.88570 A2 1.88938 -0.00001 0.00027 -0.00039 -0.00012 1.88926 A3 1.92359 -0.00001 -0.00049 0.00036 -0.00013 1.92346 A4 1.90309 0.00005 0.00019 0.00019 0.00039 1.90348 A5 1.93825 -0.00002 -0.00025 0.00025 0.00000 1.93825 A6 1.92269 0.00000 -0.00008 0.00000 -0.00008 1.92260 A7 1.92707 -0.00009 -0.00039 -0.00022 -0.00061 1.92646 A8 1.98245 -0.00005 0.00023 -0.00054 -0.00031 1.98214 A9 1.95810 0.00015 0.00040 0.00019 0.00059 1.95869 A10 1.87930 0.00004 -0.00057 0.00077 0.00021 1.87951 A11 1.75819 0.00003 -0.00001 0.00050 0.00049 1.75869 A12 1.94412 -0.00007 0.00023 -0.00055 -0.00031 1.94381 A13 1.92055 0.00000 0.00059 -0.00047 0.00012 1.92066 A14 1.96079 -0.00010 -0.00040 -0.00010 -0.00049 1.96030 A15 1.92105 0.00004 -0.00006 -0.00027 -0.00032 1.92074 A16 1.93195 0.00006 0.00058 -0.00011 0.00047 1.93242 A17 1.87071 0.00002 -0.00021 0.00085 0.00063 1.87134 A18 1.85567 -0.00001 -0.00055 0.00017 -0.00038 1.85529 A19 2.06618 0.00012 -0.00015 0.00070 0.00055 2.06673 A20 2.10787 -0.00018 0.00015 -0.00070 -0.00055 2.10732 A21 2.07820 0.00006 -0.00016 0.00042 0.00026 2.07846 A22 1.93497 -0.00001 -0.00028 0.00032 0.00004 1.93502 A23 1.94388 -0.00002 -0.00009 0.00001 -0.00007 1.94381 A24 1.95002 -0.00006 -0.00024 -0.00008 -0.00032 1.94970 A25 1.85971 0.00000 0.00038 -0.00048 -0.00010 1.85961 A26 1.87219 0.00006 0.00013 0.00029 0.00042 1.87261 A27 1.89935 0.00003 0.00014 -0.00008 0.00006 1.89941 A28 1.90551 0.00075 -0.00011 0.00114 0.00104 1.90655 A29 1.76775 0.00017 -0.00122 0.00087 -0.00036 1.76739 A30 1.91600 -0.00006 -0.00042 -0.00073 -0.00115 1.91485 A31 1.77924 -0.00015 -0.00046 -0.00141 -0.00187 1.77736 D1 -0.99148 0.00005 -0.00103 0.00277 0.00174 -0.98974 D2 1.12149 -0.00001 -0.00188 0.00323 0.00135 1.12284 D3 -2.93751 -0.00002 -0.00102 0.00218 0.00116 -2.93635 D4 -3.08062 0.00007 -0.00103 0.00292 0.00189 -3.07873 D5 -0.96765 0.00002 -0.00189 0.00338 0.00149 -0.96616 D6 1.25653 0.00001 -0.00102 0.00233 0.00131 1.25785 D7 1.09228 0.00003 -0.00105 0.00251 0.00145 1.09373 D8 -3.07794 -0.00003 -0.00191 0.00297 0.00106 -3.07688 D9 -0.85375 -0.00004 -0.00104 0.00192 0.00088 -0.85287 D10 1.11001 0.00008 0.00160 0.00199 0.00359 1.11361 D11 -1.05105 0.00008 0.00069 0.00256 0.00325 -1.04780 D12 -3.11529 0.00012 0.00166 0.00259 0.00425 -3.11104 D13 -3.03363 -0.00005 0.00085 0.00192 0.00276 -3.03087 D14 1.08848 -0.00005 -0.00006 0.00248 0.00242 1.09091 D15 -0.97575 0.00000 0.00091 0.00251 0.00342 -0.97234 D16 -1.12142 -0.00003 0.00065 0.00265 0.00330 -1.11811 D17 3.00070 -0.00003 -0.00026 0.00322 0.00296 3.00366 D18 0.93646 0.00002 0.00071 0.00325 0.00396 0.94042 D19 -1.02565 -0.00003 -0.00251 0.00107 -0.00144 -1.02709 D20 -3.07528 0.00000 -0.00223 0.00096 -0.00126 -3.07655 D21 1.21883 -0.00003 -0.00167 0.00003 -0.00163 1.21720 D22 -0.50289 0.00006 -0.00388 0.01014 0.00627 -0.49663 D23 2.90580 0.00005 -0.00316 0.00830 0.00514 2.91093 D24 -2.65760 0.00009 -0.00479 0.01091 0.00612 -2.65147 D25 0.75109 0.00008 -0.00408 0.00907 0.00500 0.75609 D26 1.59954 0.00004 -0.00452 0.00987 0.00535 1.60489 D27 -1.27495 0.00003 -0.00381 0.00803 0.00422 -1.27073 D28 -1.51251 -0.00003 -0.00155 0.00246 0.00091 -1.51160 D29 0.57593 0.00000 -0.00100 0.00225 0.00125 0.57718 D30 2.64277 0.00007 -0.00071 0.00262 0.00191 2.64469 D31 1.38670 -0.00005 0.00268 -0.00627 -0.00358 1.38312 D32 -0.68091 -0.00003 0.00245 -0.00589 -0.00344 -0.68435 D33 -2.80913 -0.00002 0.00250 -0.00574 -0.00324 -2.81236 D34 -1.48598 -0.00007 0.00340 -0.00816 -0.00476 -1.49074 D35 2.72958 -0.00005 0.00316 -0.00778 -0.00462 2.72497 D36 0.60137 -0.00004 0.00322 -0.00763 -0.00441 0.59695 D37 1.87923 0.00026 0.01591 0.01896 0.03486 1.91409 D38 1.35109 0.00006 0.00075 -0.00219 -0.00144 1.34965 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.043559 0.001800 NO RMS Displacement 0.007090 0.001200 NO Predicted change in Energy=-9.871241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.058196 -2.736971 -0.253245 2 6 0 0.892411 -2.087635 0.006781 3 1 0 0.971663 -2.058726 1.092658 4 1 0 1.803767 -2.521219 -0.405270 5 6 0 0.671583 -0.698237 -0.560690 6 1 0 0.530018 -0.747405 -1.643902 7 6 0 -0.541129 0.020008 0.034482 8 1 0 -0.387996 0.190955 1.104362 9 6 0 -1.806633 -0.718707 -0.203514 10 1 0 -1.879526 -1.346603 -1.083863 11 6 0 -3.043253 -0.357633 0.527937 12 1 0 -3.516816 0.526037 0.082570 13 1 0 -2.830650 -0.105247 1.568489 14 1 0 -3.775754 -1.164306 0.504259 15 8 0 1.847714 0.111697 -0.481469 16 8 0 2.251680 0.222906 0.884825 17 1 0 3.055761 -0.305879 0.886751 18 8 0 -0.703436 1.308318 -0.583549 19 8 0 0.089436 2.272206 0.100455 20 1 0 0.973270 2.077884 -0.237907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088653 0.000000 3 H 1.762354 1.089149 0.000000 4 H 1.765413 1.090115 1.774848 0.000000 5 C 2.151093 1.516976 2.162068 2.151572 0.000000 6 H 2.472835 2.156919 3.066492 2.510590 1.093530 7 C 2.836002 2.549110 2.780181 3.485650 1.529959 8 H 3.258056 2.834801 2.628663 3.799829 2.164663 9 C 2.748353 3.033649 3.345838 4.040389 2.503906 10 H 2.525433 3.069571 3.656999 3.925157 2.683700 11 C 3.986286 4.330585 4.396837 5.389396 3.886017 12 H 4.851876 5.126238 5.277094 6.150803 4.410818 13 H 4.311626 4.497776 4.301172 5.586634 4.141338 14 H 4.212630 4.784536 4.866638 5.813735 4.596753 15 O 3.371849 2.447049 2.820652 2.634385 1.430228 16 O 3.855833 2.820846 2.624402 3.065159 2.331250 17 H 4.024326 2.937530 2.730995 2.853864 2.816618 18 O 4.129594 3.798383 4.117355 4.580743 2.432584 19 O 5.021746 4.434158 4.529874 5.115820 3.098312 20 H 4.901063 4.173482 4.345336 4.676482 2.811058 6 7 8 9 10 6 H 0.000000 7 C 2.133836 0.000000 8 H 3.045690 1.094219 0.000000 9 C 2.745082 1.484534 2.133203 0.000000 10 H 2.545306 2.215768 3.062201 1.083781 0.000000 11 C 4.199652 2.578126 2.771932 1.481427 2.220410 12 H 4.580309 3.018790 3.308452 2.134470 2.747375 13 H 4.693178 2.758763 2.503939 2.136573 3.079055 14 H 4.829915 3.476505 3.697804 2.139378 2.480130 15 O 1.955922 2.445646 2.742178 3.757802 4.047448 16 O 3.209375 2.926437 2.648983 4.305929 4.837971 17 H 3.602573 3.710820 3.486210 5.000198 5.415116 18 O 2.621404 1.438072 2.048669 2.338867 2.946542 19 O 3.514961 2.339736 2.359529 3.554298 4.286631 20 H 3.186778 2.569525 2.686119 3.943344 4.536651 11 12 13 14 15 11 C 0.000000 12 H 1.097035 0.000000 13 H 1.091627 1.754223 0.000000 14 H 1.089880 1.761287 1.774095 0.000000 15 O 5.016047 5.409991 5.112386 5.850062 0.000000 16 O 5.338606 5.831900 5.138596 6.196705 1.429097 17 H 6.109779 6.673647 5.929154 6.895853 1.872371 18 O 3.079860 2.995127 3.339831 4.091006 2.819697 19 O 4.112486 4.006804 4.041573 5.187713 2.845694 20 H 4.759278 4.761493 4.743305 5.797917 2.165610 16 17 18 19 20 16 O 0.000000 17 H 0.962374 0.000000 18 O 3.473752 4.347296 0.000000 19 O 3.080611 4.007975 1.423231 0.000000 20 H 2.517102 3.359159 1.876977 0.966133 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 0.075279 -2.736987 -0.257442 2 6 0 0.904922 -2.083751 0.007401 3 1 0 0.979936 -2.057232 1.093639 4 1 0 1.820194 -2.511242 -0.402331 5 6 0 0.678571 -0.694117 -0.557310 6 1 0 0.541347 -0.741245 -1.641172 7 6 0 -0.540306 0.015894 0.035140 8 1 0 -0.392134 0.184897 1.106026 9 6 0 -1.800817 -0.729149 -0.209529 10 1 0 -1.866943 -1.355144 -1.091765 11 6 0 -3.042145 -0.376787 0.518186 12 1 0 -3.518896 0.505420 0.073321 13 1 0 -2.834844 -0.125943 1.560180 14 1 0 -3.770095 -1.187413 0.489667 15 8 0 1.849916 0.122065 -0.471568 16 8 0 2.248131 0.231940 0.896521 17 1 0 3.055101 -0.292417 0.900112 18 8 0 -0.707389 1.304896 -0.580171 19 8 0 0.077587 2.271348 0.109301 20 1 0 0.963742 2.082772 -0.226229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824881 1.2464386 0.8882272 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 507.6459466782 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 = 507.6342689942 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 -0.000101 0.000263 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835932638 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000048356 0.000034660 -0.000012714 2 6 0.000026270 -0.000022146 0.000038079 3 1 0.000020238 0.000015763 -0.000103874 4 1 -0.000052131 0.000030634 0.000045789 5 6 -0.000091216 -0.000178590 0.000159178 6 1 0.000006139 0.000035026 0.000086084 7 6 -0.000068841 0.000067443 -0.000161543 8 1 0.000027660 -0.000045079 -0.000061241 9 6 -0.000053167 0.000006599 -0.000124389 10 1 0.000022452 -0.000091930 0.000172292 11 6 -0.000071740 0.000027291 -0.000089461 12 1 0.000080355 -0.000013005 0.000075755 13 1 0.000001113 -0.000036384 -0.000023799 14 1 0.000049015 0.000059791 -0.000018033 15 8 0.000121296 0.000067844 -0.000208344 16 8 0.000142535 -0.000080153 0.000160708 17 1 -0.000236163 0.000066951 -0.000086037 18 8 -0.000159053 -0.000201390 0.000080729 19 8 0.000228697 0.000156023 -0.000013521 20 1 -0.000041816 0.000100653 0.000084343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236163 RMS 0.000098511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314308 RMS 0.000075461 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 4 5 6 7 8 DE= -7.57D-06 DEPred=-9.87D-06 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 3.7442D-01 1.2141D-01 Trust test= 7.66D-01 RLast= 4.05D-02 DXMaxT set to 2.23D-01 ITU= 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00368 0.00389 0.00489 0.00749 0.00881 Eigenvalues --- 0.00926 0.00979 0.01554 0.02693 0.04160 Eigenvalues --- 0.04708 0.04780 0.05613 0.05717 0.05932 Eigenvalues --- 0.07133 0.07325 0.07803 0.08589 0.15158 Eigenvalues --- 0.15553 0.15984 0.16000 0.16000 0.16004 Eigenvalues --- 0.16011 0.16086 0.17022 0.17696 0.19061 Eigenvalues --- 0.20286 0.21721 0.24070 0.24283 0.28409 Eigenvalues --- 0.30131 0.32791 0.33337 0.33444 0.33687 Eigenvalues --- 0.33837 0.33993 0.34000 0.34137 0.34294 Eigenvalues --- 0.34351 0.34729 0.35552 0.36093 0.37159 Eigenvalues --- 0.38991 0.42261 0.51924 0.54226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22783795D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92634 0.12220 -0.03585 -0.01025 -0.00244 Iteration 1 RMS(Cart)= 0.00485956 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 -0.00005 0.00004 -0.00004 -0.00001 2.05725 R2 2.05819 -0.00010 0.00005 -0.00015 -0.00010 2.05809 R3 2.06002 -0.00007 0.00003 0.00000 0.00003 2.06004 R4 2.86667 -0.00006 0.00005 -0.00017 -0.00012 2.86655 R5 2.06647 -0.00009 0.00003 -0.00020 -0.00017 2.06630 R6 2.89120 -0.00003 0.00005 -0.00008 -0.00004 2.89117 R7 2.70274 0.00005 -0.00008 0.00054 0.00046 2.70320 R8 2.06777 -0.00006 0.00004 0.00004 0.00009 2.06786 R9 2.80536 0.00000 0.00005 -0.00002 0.00002 2.80539 R10 2.71756 -0.00002 0.00002 -0.00031 -0.00029 2.71727 R11 2.04805 -0.00009 0.00003 -0.00018 -0.00014 2.04791 R12 2.79949 -0.00007 0.00006 -0.00020 -0.00014 2.79935 R13 2.07310 -0.00008 0.00004 -0.00012 -0.00008 2.07302 R14 2.06288 -0.00003 0.00003 0.00010 0.00014 2.06301 R15 2.05957 -0.00008 0.00004 -0.00014 -0.00010 2.05947 R16 2.70060 0.00004 0.00000 0.00014 0.00015 2.70075 R17 1.81862 -0.00023 0.00006 -0.00005 0.00001 1.81864 R18 2.68952 0.00031 -0.00002 0.00103 0.00101 2.69053 R19 1.82573 -0.00009 0.00006 0.00017 0.00022 1.82595 A1 1.88570 0.00003 0.00001 0.00013 0.00014 1.88584 A2 1.88926 0.00000 0.00001 -0.00015 -0.00013 1.88913 A3 1.92346 -0.00001 0.00002 0.00005 0.00008 1.92353 A4 1.90348 -0.00001 -0.00004 0.00004 0.00000 1.90348 A5 1.93825 -0.00002 0.00002 -0.00006 -0.00004 1.93820 A6 1.92260 0.00001 -0.00003 -0.00001 -0.00004 1.92257 A7 1.92646 0.00001 0.00016 -0.00023 -0.00007 1.92639 A8 1.98214 0.00007 0.00001 0.00017 0.00018 1.98231 A9 1.95869 -0.00005 -0.00010 0.00022 0.00011 1.95881 A10 1.87951 -0.00004 0.00013 -0.00017 -0.00004 1.87948 A11 1.75869 -0.00001 -0.00005 -0.00006 -0.00011 1.75858 A12 1.94381 0.00001 -0.00014 0.00002 -0.00012 1.94369 A13 1.92066 -0.00002 -0.00002 -0.00041 -0.00042 1.92024 A14 1.96030 -0.00001 0.00009 -0.00013 -0.00004 1.96026 A15 1.92074 0.00007 -0.00010 0.00045 0.00035 1.92108 A16 1.93242 0.00001 0.00001 -0.00001 0.00000 1.93242 A17 1.87134 -0.00003 -0.00002 0.00008 0.00006 1.87140 A18 1.85529 -0.00002 0.00003 0.00005 0.00008 1.85538 A19 2.06673 0.00008 -0.00002 0.00089 0.00087 2.06759 A20 2.10732 -0.00012 0.00002 -0.00084 -0.00082 2.10650 A21 2.07846 0.00003 -0.00002 0.00044 0.00043 2.07888 A22 1.93502 0.00000 0.00002 0.00008 0.00010 1.93511 A23 1.94381 -0.00002 0.00002 -0.00028 -0.00026 1.94355 A24 1.94970 0.00000 0.00000 -0.00002 -0.00002 1.94968 A25 1.85961 -0.00001 -0.00001 -0.00035 -0.00035 1.85926 A26 1.87261 0.00003 -0.00002 0.00056 0.00053 1.87314 A27 1.89941 0.00001 -0.00001 0.00002 0.00001 1.89942 A28 1.90655 -0.00023 -0.00031 0.00005 -0.00025 1.90629 A29 1.76739 -0.00018 -0.00019 -0.00061 -0.00080 1.76659 A30 1.91485 0.00025 -0.00012 0.00056 0.00044 1.91529 A31 1.77736 0.00020 -0.00012 0.00042 0.00030 1.77766 D1 -0.98974 0.00000 -0.00019 0.00216 0.00196 -0.98777 D2 1.12284 0.00000 0.00010 0.00189 0.00199 1.12482 D3 -2.93635 0.00003 -0.00017 0.00224 0.00207 -2.93428 D4 -3.07873 -0.00002 -0.00023 0.00200 0.00177 -3.07696 D5 -0.96616 -0.00002 0.00006 0.00173 0.00179 -0.96437 D6 1.25785 0.00001 -0.00021 0.00208 0.00187 1.25972 D7 1.09373 0.00000 -0.00018 0.00200 0.00182 1.09556 D8 -3.07688 0.00000 0.00011 0.00173 0.00185 -3.07503 D9 -0.85287 0.00003 -0.00016 0.00209 0.00193 -0.85094 D10 1.11361 -0.00002 -0.00082 -0.00167 -0.00249 1.11112 D11 -1.04780 -0.00001 -0.00089 -0.00126 -0.00215 -1.04995 D12 -3.11104 -0.00003 -0.00092 -0.00154 -0.00246 -3.11350 D13 -3.03087 0.00001 -0.00052 -0.00197 -0.00248 -3.03336 D14 1.09091 0.00001 -0.00059 -0.00156 -0.00215 1.08876 D15 -0.97234 0.00000 -0.00062 -0.00184 -0.00246 -0.97479 D16 -1.11811 -0.00002 -0.00057 -0.00212 -0.00269 -1.12080 D17 3.00366 -0.00001 -0.00064 -0.00171 -0.00235 3.00131 D18 0.94042 -0.00003 -0.00067 -0.00199 -0.00266 0.93776 D19 -1.02709 -0.00002 0.00016 -0.00009 0.00008 -1.02702 D20 -3.07655 -0.00001 0.00005 0.00011 0.00017 -3.07638 D21 1.21720 0.00004 -0.00002 0.00033 0.00031 1.21751 D22 -0.49663 0.00002 -0.00016 0.01024 0.01007 -0.48655 D23 2.91093 0.00001 -0.00008 0.00808 0.00800 2.91893 D24 -2.65147 0.00004 -0.00022 0.01087 0.01065 -2.64082 D25 0.75609 0.00004 -0.00014 0.00871 0.00857 0.76466 D26 1.60489 0.00009 -0.00022 0.01075 0.01053 1.61542 D27 -1.27073 0.00008 -0.00014 0.00859 0.00845 -1.26228 D28 -1.51160 -0.00001 0.00068 -0.00056 0.00012 -1.51148 D29 0.57718 -0.00002 0.00059 -0.00075 -0.00016 0.57702 D30 2.64469 -0.00003 0.00061 -0.00070 -0.00008 2.64460 D31 1.38312 -0.00006 0.00010 -0.00715 -0.00705 1.37607 D32 -0.68435 -0.00003 0.00008 -0.00659 -0.00651 -0.69086 D33 -2.81236 -0.00002 0.00008 -0.00641 -0.00633 -2.81869 D34 -1.49074 -0.00007 0.00018 -0.00939 -0.00921 -1.49995 D35 2.72497 -0.00004 0.00016 -0.00883 -0.00866 2.71630 D36 0.59695 -0.00004 0.00016 -0.00864 -0.00848 0.58847 D37 1.91409 -0.00010 -0.00345 -0.00252 -0.00598 1.90811 D38 1.34965 0.00001 0.00054 0.00350 0.00404 1.35368 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.016901 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-3.370600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.062214 -2.739048 -0.253130 2 6 0 0.895037 -2.087828 0.006638 3 1 0 0.974722 -2.058710 1.092424 4 1 0 1.807167 -2.519423 -0.405825 5 6 0 0.671002 -0.698958 -0.560698 6 1 0 0.527271 -0.748682 -1.643510 7 6 0 -0.541431 0.017881 0.036681 8 1 0 -0.387001 0.186962 1.106718 9 6 0 -1.806800 -0.721182 -0.201030 10 1 0 -1.877740 -1.355547 -1.076796 11 6 0 -3.044642 -0.354320 0.525307 12 1 0 -3.512134 0.531686 0.078267 13 1 0 -2.834807 -0.102691 1.566680 14 1 0 -3.780590 -1.157693 0.498994 15 8 0 1.846269 0.112934 -0.484319 16 8 0 2.252896 0.224889 0.881206 17 1 0 3.054657 -0.307423 0.882057 18 8 0 -0.705145 1.307060 -0.578809 19 8 0 0.088061 2.270982 0.105874 20 1 0 0.971299 2.080552 -0.236572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088650 0.000000 3 H 1.762397 1.089096 0.000000 4 H 1.765336 1.090129 1.774816 0.000000 5 C 2.151089 1.516912 2.161940 2.151499 0.000000 6 H 2.472042 2.156746 3.066223 2.511080 1.093441 7 C 2.837082 2.549187 2.779486 3.485633 1.529939 8 H 3.257685 2.833456 2.626317 3.798247 2.164371 9 C 2.750947 3.034925 3.346471 4.041827 2.503868 10 H 2.521095 3.065673 3.651916 3.922160 2.682079 11 C 3.993175 4.335336 4.402483 5.393953 3.886411 12 H 4.856283 5.127391 5.279256 6.151306 4.406970 13 H 4.319122 4.504025 4.308531 5.592789 4.143907 14 H 4.222975 4.792604 4.876165 5.822030 4.598919 15 O 3.371957 2.447291 2.821657 2.633817 1.430474 16 O 3.856258 2.820871 2.625484 3.063719 2.331302 17 H 4.019473 2.932603 2.727158 2.847423 2.813655 18 O 4.131089 3.798499 4.116234 4.580787 2.432739 19 O 5.022942 4.433992 4.528320 5.115187 3.099142 20 H 4.904615 4.176166 4.347382 4.678364 2.814411 6 7 8 9 10 6 H 0.000000 7 C 2.133726 0.000000 8 H 3.045501 1.094264 0.000000 9 C 2.743974 1.484546 2.133250 0.000000 10 H 2.544313 2.216271 3.060942 1.083706 0.000000 11 C 4.197363 2.577470 2.773820 1.481353 2.220552 12 H 4.573910 3.015095 3.308020 2.134444 2.750830 13 H 4.693207 2.759530 2.507432 2.136382 3.077920 14 H 4.828590 3.476760 3.700523 2.139258 2.478528 15 O 1.955980 2.445728 2.743059 3.757780 4.046690 16 O 3.209332 2.926489 2.649783 4.306670 4.836703 17 H 3.600122 3.708414 3.484236 4.997803 5.409640 18 O 2.622692 1.437920 2.048618 2.338830 2.951685 19 O 3.517331 2.340408 2.360193 3.554959 4.291246 20 H 3.190799 2.572476 2.689812 3.945733 4.542001 11 12 13 14 15 11 C 0.000000 12 H 1.096996 0.000000 13 H 1.091698 1.754018 0.000000 14 H 1.089826 1.761557 1.774116 0.000000 15 O 5.015843 5.404103 5.115228 5.851746 0.000000 16 O 5.340979 5.828756 5.144113 6.201658 1.429174 17 H 6.109903 6.668802 5.932656 6.898572 1.871867 18 O 3.074492 2.985321 3.335563 4.085955 2.818613 19 O 4.108767 3.998414 4.038742 5.184286 2.845487 20 H 4.757819 4.753870 4.743913 5.797218 2.167596 16 17 18 19 20 16 O 0.000000 17 H 0.962382 0.000000 18 O 3.471706 4.344744 0.000000 19 O 3.078010 4.006410 1.423767 0.000000 20 H 2.517022 3.360675 1.877733 0.966252 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 0.082457 -2.739382 -0.252355 2 6 0 0.909917 -2.082928 0.011343 3 1 0 0.984800 -2.053979 1.097476 4 1 0 1.826577 -2.508323 -0.397501 5 6 0 0.679264 -0.695185 -0.556099 6 1 0 0.540459 -0.745157 -1.639542 7 6 0 -0.540329 0.013380 0.036557 8 1 0 -0.391547 0.182785 1.107341 9 6 0 -1.799844 -0.733742 -0.206976 10 1 0 -1.862939 -1.368001 -1.083420 11 6 0 -3.043119 -0.375394 0.514316 12 1 0 -3.514460 0.507837 0.065830 13 1 0 -2.839347 -0.123065 1.556723 14 1 0 -3.773708 -1.183518 0.484390 15 8 0 1.848892 0.124281 -0.474236 16 8 0 2.248982 0.238014 0.893072 17 1 0 3.054177 -0.289076 0.897009 18 8 0 -0.709809 1.301857 -0.578844 19 8 0 0.074198 2.270481 0.109786 20 1 0 0.960102 2.086013 -0.229019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0847031 1.2463513 0.8879749 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 507.6580850785 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 = 507.6464035386 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000654 -0.000009 -0.000629 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835937841 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000048686 0.000034628 0.000004631 2 6 0.000034845 -0.000018774 0.000026160 3 1 0.000019648 -0.000000674 -0.000061691 4 1 -0.000060352 0.000027623 0.000037969 5 6 -0.000003089 0.000011768 0.000068039 6 1 0.000009103 0.000032324 0.000022645 7 6 0.000056431 0.000048859 -0.000122621 8 1 0.000001975 -0.000009790 -0.000045137 9 6 -0.000047682 0.000048474 -0.000097817 10 1 0.000033324 -0.000075922 0.000140190 11 6 -0.000098496 -0.000007268 -0.000047939 12 1 0.000072635 -0.000016496 0.000067068 13 1 -0.000005906 -0.000031568 -0.000026279 14 1 0.000038002 0.000067151 -0.000009341 15 8 -0.000051517 -0.000048904 -0.000107313 16 8 0.000209691 -0.000158103 0.000022103 17 1 -0.000196128 0.000116420 0.000028322 18 8 0.000018197 0.000034912 0.000150065 19 8 0.000118220 -0.000082558 -0.000166374 20 1 -0.000197588 0.000027898 0.000117318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209691 RMS 0.000079644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228110 RMS 0.000052930 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 4 5 6 7 8 9 DE= -5.20D-06 DEPred=-3.37D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 3.7442D-01 9.6836D-02 Trust test= 1.54D+00 RLast= 3.23D-02 DXMaxT set to 2.23D-01 ITU= 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00136 0.00380 0.00444 0.00739 0.00881 Eigenvalues --- 0.00945 0.00979 0.01593 0.02836 0.04139 Eigenvalues --- 0.04707 0.04781 0.05612 0.05716 0.05935 Eigenvalues --- 0.07131 0.07301 0.07802 0.08664 0.15499 Eigenvalues --- 0.15933 0.15997 0.16000 0.16003 0.16008 Eigenvalues --- 0.16042 0.16498 0.17402 0.17814 0.19292 Eigenvalues --- 0.20262 0.21659 0.24087 0.25917 0.28549 Eigenvalues --- 0.30137 0.32545 0.33351 0.33455 0.33694 Eigenvalues --- 0.33941 0.33997 0.34052 0.34161 0.34272 Eigenvalues --- 0.34333 0.34719 0.35276 0.36116 0.39017 Eigenvalues --- 0.39598 0.44534 0.52516 0.56178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.86440084D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.24751 -1.09074 -0.17521 0.02090 -0.00246 Iteration 1 RMS(Cart)= 0.01231470 RMS(Int)= 0.00008532 Iteration 2 RMS(Cart)= 0.00012734 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 -0.00006 0.00000 -0.00014 -0.00014 2.05711 R2 2.05809 -0.00006 -0.00013 0.00001 -0.00012 2.05797 R3 2.06004 -0.00008 0.00006 -0.00010 -0.00004 2.06000 R4 2.86655 -0.00003 -0.00020 0.00016 -0.00004 2.86651 R5 2.06630 -0.00003 -0.00022 0.00003 -0.00019 2.06612 R6 2.89117 0.00000 -0.00009 0.00008 -0.00001 2.89116 R7 2.70320 -0.00009 0.00073 -0.00033 0.00040 2.70361 R8 2.06786 -0.00005 0.00012 0.00022 0.00034 2.06820 R9 2.80539 0.00001 -0.00003 0.00038 0.00035 2.80574 R10 2.71727 -0.00006 -0.00035 -0.00090 -0.00125 2.71602 R11 2.04791 -0.00007 -0.00018 -0.00023 -0.00041 2.04750 R12 2.79935 -0.00001 -0.00021 0.00016 -0.00004 2.79931 R13 2.07302 -0.00007 -0.00009 -0.00017 -0.00026 2.07276 R14 2.06301 -0.00003 0.00019 0.00016 0.00035 2.06336 R15 2.05947 -0.00007 -0.00013 -0.00025 -0.00038 2.05910 R16 2.70075 0.00005 0.00033 -0.00027 0.00006 2.70081 R17 1.81864 -0.00023 0.00007 -0.00023 -0.00016 1.81847 R18 2.69053 -0.00010 0.00144 -0.00094 0.00050 2.69103 R19 1.82595 -0.00023 0.00033 -0.00032 0.00001 1.82596 A1 1.88584 0.00001 0.00016 0.00001 0.00017 1.88601 A2 1.88913 0.00000 -0.00019 -0.00031 -0.00049 1.88863 A3 1.92353 0.00000 0.00007 0.00031 0.00038 1.92391 A4 1.90348 -0.00001 0.00006 -0.00019 -0.00013 1.90335 A5 1.93820 0.00000 -0.00006 0.00026 0.00020 1.93841 A6 1.92257 0.00000 -0.00005 -0.00010 -0.00015 1.92242 A7 1.92639 0.00003 -0.00022 0.00059 0.00037 1.92677 A8 1.98231 0.00002 0.00016 0.00003 0.00019 1.98250 A9 1.95881 -0.00009 0.00023 -0.00071 -0.00048 1.95833 A10 1.87948 -0.00004 -0.00006 0.00034 0.00028 1.87975 A11 1.75858 -0.00001 -0.00005 0.00009 0.00004 1.75862 A12 1.94369 0.00008 -0.00011 -0.00027 -0.00038 1.94331 A13 1.92024 0.00000 -0.00050 -0.00051 -0.00101 1.91923 A14 1.96026 0.00000 -0.00017 0.00071 0.00054 1.96080 A15 1.92108 0.00007 0.00046 0.00025 0.00071 1.92179 A16 1.93242 0.00000 0.00004 -0.00042 -0.00038 1.93204 A17 1.87140 -0.00003 0.00019 -0.00036 -0.00017 1.87123 A18 1.85538 -0.00004 0.00003 0.00033 0.00035 1.85573 A19 2.06759 0.00003 0.00116 0.00108 0.00223 2.06983 A20 2.10650 -0.00006 -0.00110 -0.00090 -0.00201 2.10449 A21 2.07888 0.00003 0.00058 0.00085 0.00141 2.08030 A22 1.93511 -0.00001 0.00012 0.00004 0.00016 1.93528 A23 1.94355 -0.00002 -0.00033 -0.00036 -0.00069 1.94286 A24 1.94968 0.00002 -0.00006 0.00042 0.00035 1.95004 A25 1.85926 -0.00001 -0.00046 -0.00073 -0.00119 1.85807 A26 1.87314 0.00002 0.00073 0.00070 0.00142 1.87457 A27 1.89942 0.00000 0.00002 -0.00008 -0.00006 1.89936 A28 1.90629 -0.00010 -0.00010 -0.00011 -0.00021 1.90608 A29 1.76659 0.00005 -0.00098 0.00155 0.00057 1.76717 A30 1.91529 0.00003 0.00046 -0.00032 0.00014 1.91542 A31 1.77766 0.00002 0.00016 -0.00043 -0.00027 1.77739 D1 -0.98777 0.00000 0.00273 0.00120 0.00393 -0.98385 D2 1.12482 -0.00002 0.00261 0.00208 0.00469 1.12952 D3 -2.93428 0.00003 0.00279 0.00113 0.00392 -2.93035 D4 -3.07696 -0.00002 0.00252 0.00082 0.00334 -3.07362 D5 -0.96437 -0.00003 0.00240 0.00171 0.00411 -0.96026 D6 1.25972 0.00002 0.00258 0.00075 0.00334 1.26306 D7 1.09556 -0.00001 0.00251 0.00095 0.00346 1.09902 D8 -3.07503 -0.00002 0.00239 0.00184 0.00423 -3.07080 D9 -0.85094 0.00003 0.00257 0.00088 0.00346 -0.84749 D10 1.11112 -0.00002 -0.00203 0.00034 -0.00169 1.10943 D11 -1.04995 -0.00002 -0.00159 0.00076 -0.00083 -1.05078 D12 -3.11350 -0.00002 -0.00182 -0.00026 -0.00208 -3.11558 D13 -3.03336 0.00000 -0.00224 0.00135 -0.00088 -3.03424 D14 1.08876 0.00001 -0.00180 0.00178 -0.00003 1.08873 D15 -0.97479 0.00001 -0.00203 0.00075 -0.00128 -0.97607 D16 -1.12080 0.00001 -0.00238 0.00152 -0.00087 -1.12167 D17 3.00131 0.00002 -0.00195 0.00194 -0.00001 3.00130 D18 0.93776 0.00002 -0.00218 0.00091 -0.00127 0.93650 D19 -1.02702 0.00001 0.00005 0.00265 0.00269 -1.02432 D20 -3.07638 0.00001 0.00023 0.00221 0.00244 -3.07394 D21 1.21751 0.00003 0.00037 0.00188 0.00225 1.21975 D22 -0.48655 0.00002 0.01349 0.01545 0.02893 -0.45762 D23 2.91893 0.00000 0.01070 0.01092 0.02162 2.94055 D24 -2.64082 0.00002 0.01423 0.01591 0.03014 -2.61068 D25 0.76466 0.00001 0.01144 0.01139 0.02283 0.78749 D26 1.61542 0.00008 0.01397 0.01637 0.03035 1.64577 D27 -1.26228 0.00007 0.01118 0.01185 0.02303 -1.23925 D28 -1.51148 -0.00004 -0.00013 0.00185 0.00172 -1.50976 D29 0.57702 -0.00001 -0.00036 0.00116 0.00080 0.57781 D30 2.64460 -0.00006 -0.00020 0.00065 0.00045 2.64505 D31 1.37607 -0.00005 -0.00932 -0.01163 -0.02095 1.35512 D32 -0.69086 -0.00002 -0.00862 -0.01051 -0.01912 -0.70999 D33 -2.81869 -0.00002 -0.00836 -0.01044 -0.01880 -2.83750 D34 -1.49995 -0.00007 -0.01221 -0.01621 -0.02843 -1.52838 D35 2.71630 -0.00003 -0.01151 -0.01509 -0.02660 2.68970 D36 0.58847 -0.00004 -0.01126 -0.01502 -0.02628 0.56219 D37 1.90811 -0.00003 -0.00201 -0.00126 -0.00327 1.90484 D38 1.35368 -0.00007 0.00481 -0.00663 -0.00182 1.35186 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.051944 0.001800 NO RMS Displacement 0.012308 0.001200 NO Predicted change in Energy=-5.723957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.071499 -2.742849 -0.257134 2 6 0 0.900706 -2.087637 0.003858 3 1 0 0.980381 -2.060043 1.089622 4 1 0 1.814918 -2.514036 -0.409338 5 6 0 0.669983 -0.698993 -0.561295 6 1 0 0.522984 -0.747683 -1.643615 7 6 0 -0.542400 0.013580 0.041251 8 1 0 -0.384164 0.180272 1.111290 9 6 0 -1.807073 -0.728179 -0.192906 10 1 0 -1.872376 -1.383035 -1.053631 11 6 0 -3.048131 -0.345529 0.519622 12 1 0 -3.499333 0.546244 0.067680 13 1 0 -2.845677 -0.094899 1.562888 14 1 0 -3.793243 -1.139906 0.487066 15 8 0 1.843125 0.116576 -0.487455 16 8 0 2.255354 0.225059 0.876704 17 1 0 3.057163 -0.307017 0.873427 18 8 0 -0.711528 1.303473 -0.569717 19 8 0 0.082956 2.267505 0.113881 20 1 0 0.965158 2.078538 -0.232040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088578 0.000000 3 H 1.762396 1.089033 0.000000 4 H 1.764946 1.090106 1.774667 0.000000 5 C 2.151289 1.516892 2.162020 2.151359 0.000000 6 H 2.471205 2.156923 3.066281 2.512476 1.093341 7 C 2.839684 2.549327 2.778103 3.485516 1.529933 8 H 3.259578 2.832085 2.623255 3.795730 2.163764 9 C 2.755368 3.036265 3.344942 4.044125 2.504470 10 H 2.502430 3.050366 3.631818 3.910296 2.678414 11 C 4.010310 4.346754 4.415130 5.405057 3.888148 12 H 4.865642 5.128522 5.282512 6.150945 4.396524 13 H 4.339819 4.520726 4.327181 5.609193 4.151741 14 H 4.249646 4.812986 4.898695 5.843222 4.605850 15 O 3.371649 2.447059 2.822972 2.631923 1.430688 16 O 3.855293 2.818775 2.625372 3.057863 2.331333 17 H 4.015673 2.928663 2.726328 2.838942 2.812597 18 O 4.133226 3.798409 4.114511 4.580614 2.432800 19 O 5.024084 4.432615 4.526048 5.112395 3.098479 20 H 4.903573 4.173346 4.344523 4.673892 2.812511 6 7 8 9 10 6 H 0.000000 7 C 2.133855 0.000000 8 H 3.045245 1.094444 0.000000 9 C 2.744832 1.484734 2.133279 0.000000 10 H 2.547451 2.217687 3.057055 1.083489 0.000000 11 C 4.194542 2.576138 2.779075 1.481331 2.221248 12 H 4.558707 3.004643 3.305652 2.134433 2.761602 13 H 4.696346 2.762649 2.517678 2.136014 3.074538 14 H 4.829436 3.478112 3.708684 2.139334 2.474387 15 O 1.956123 2.445581 2.742419 3.758233 4.046521 16 O 3.209258 2.927479 2.650301 4.307672 4.832216 17 H 3.598853 3.708389 3.483785 4.997522 5.401085 18 O 2.623836 1.437257 2.048055 2.338764 2.966322 19 O 3.517637 2.340196 2.359993 3.555341 4.302656 20 H 3.189919 2.571278 2.688610 3.945182 4.550725 11 12 13 14 15 11 C 0.000000 12 H 1.096856 0.000000 13 H 1.091883 1.753276 0.000000 14 H 1.089627 1.762206 1.774067 0.000000 15 O 5.015190 5.388380 5.121864 5.856371 0.000000 16 O 5.346030 5.820146 5.156911 6.212928 1.429207 17 H 6.115658 6.660699 5.946752 6.911659 1.872250 18 O 3.060324 2.958298 3.325363 4.072328 2.818109 19 O 4.098326 3.974628 4.032054 5.174421 2.843641 20 H 4.748430 4.729634 4.740049 5.789463 2.164568 16 17 18 19 20 16 O 0.000000 17 H 0.962295 0.000000 18 O 3.472391 4.345039 0.000000 19 O 3.077791 4.006367 1.424032 0.000000 20 H 2.515811 3.359972 1.877772 0.966256 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 0.102948 -2.743216 -0.247323 2 6 0 0.924195 -2.078885 0.015773 3 1 0 0.998155 -2.047205 1.101830 4 1 0 1.844713 -2.497285 -0.391559 5 6 0 0.682325 -0.694355 -0.554787 6 1 0 0.541241 -0.747798 -1.637669 7 6 0 -0.540176 0.007768 0.039529 8 1 0 -0.388983 0.179283 1.109824 9 6 0 -1.796124 -0.747419 -0.198631 10 1 0 -1.850519 -1.405500 -1.057654 11 6 0 -3.044524 -0.375158 0.506536 12 1 0 -3.502421 0.510646 0.049617 13 1 0 -2.849827 -0.119344 1.550021 14 1 0 -3.781422 -1.177108 0.472719 15 8 0 1.846805 0.133229 -0.477622 16 8 0 2.251090 0.249990 0.888230 17 1 0 3.058225 -0.273975 0.890577 18 8 0 -0.719231 1.294034 -0.576234 19 8 0 0.062069 2.268096 0.108339 20 1 0 0.947850 2.086996 -0.232609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907640 1.2456629 0.8875178 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 507.7326969162 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 = 507.7210096889 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001189 -0.000068 -0.002086 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835944327 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.000026356 0.000015361 0.000021268 2 6 0.000008130 -0.000052566 -0.000029993 3 1 0.000015368 0.000007703 -0.000035290 4 1 -0.000042745 0.000023629 0.000016443 5 6 0.000060222 0.000089108 0.000108631 6 1 0.000006079 0.000017383 -0.000028652 7 6 0.000083002 -0.000169555 -0.000029118 8 1 -0.000035701 0.000030401 -0.000012006 9 6 -0.000010644 0.000098820 -0.000028448 10 1 0.000023811 -0.000016340 0.000050140 11 6 -0.000074251 -0.000043547 0.000008843 12 1 0.000042688 -0.000012709 0.000033192 13 1 -0.000008927 -0.000023419 -0.000010631 14 1 0.000026700 0.000046248 -0.000002546 15 8 -0.000037742 -0.000150892 -0.000022854 16 8 0.000093438 -0.000034678 0.000016810 17 1 -0.000113962 0.000065573 -0.000030210 18 8 0.000132699 0.000266944 0.000083459 19 8 -0.000008351 -0.000203228 -0.000223312 20 1 -0.000186169 0.000045762 0.000114275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266944 RMS 0.000080714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266036 RMS 0.000052637 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 4 5 6 7 8 9 10 DE= -6.49D-06 DEPred=-5.72D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 3.7442D-01 2.6418D-01 Trust test= 1.13D+00 RLast= 8.81D-02 DXMaxT set to 2.64D-01 ITU= 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00116 0.00380 0.00442 0.00740 0.00905 Eigenvalues --- 0.00967 0.00997 0.01568 0.02715 0.04183 Eigenvalues --- 0.04717 0.04787 0.05611 0.05717 0.05968 Eigenvalues --- 0.07128 0.07298 0.07817 0.08673 0.15536 Eigenvalues --- 0.15931 0.15996 0.16001 0.16005 0.16014 Eigenvalues --- 0.16044 0.16222 0.17545 0.17835 0.19200 Eigenvalues --- 0.20260 0.21713 0.24133 0.26024 0.28538 Eigenvalues --- 0.30171 0.32474 0.33337 0.33462 0.33747 Eigenvalues --- 0.33939 0.33992 0.34096 0.34173 0.34244 Eigenvalues --- 0.34391 0.34681 0.35076 0.36380 0.39459 Eigenvalues --- 0.39885 0.43493 0.52453 0.53509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.04174241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10518 -0.06215 -0.08394 0.00135 0.03956 Iteration 1 RMS(Cart)= 0.00307068 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 -0.00003 -0.00004 -0.00007 -0.00011 2.05701 R2 2.05797 -0.00003 -0.00004 -0.00005 -0.00009 2.05788 R3 2.06000 -0.00005 -0.00003 -0.00009 -0.00012 2.05988 R4 2.86651 0.00000 0.00001 -0.00002 -0.00002 2.86650 R5 2.06612 0.00003 -0.00005 0.00010 0.00005 2.06617 R6 2.89116 0.00001 0.00005 -0.00013 -0.00008 2.89108 R7 2.70361 -0.00012 0.00001 -0.00024 -0.00023 2.70338 R8 2.06820 -0.00001 0.00001 0.00006 0.00008 2.06828 R9 2.80574 -0.00003 0.00006 -0.00008 -0.00003 2.80571 R10 2.71602 0.00012 -0.00016 0.00015 -0.00001 2.71602 R11 2.04750 -0.00003 -0.00007 -0.00008 -0.00015 2.04735 R12 2.79931 0.00002 -0.00002 0.00005 0.00003 2.79934 R13 2.07276 -0.00004 -0.00006 -0.00010 -0.00015 2.07261 R14 2.06336 -0.00002 0.00001 0.00004 0.00004 2.06340 R15 2.05910 -0.00005 -0.00007 -0.00014 -0.00021 2.05889 R16 2.70081 -0.00002 -0.00013 0.00001 -0.00012 2.70069 R17 1.81847 -0.00013 -0.00009 -0.00012 -0.00021 1.81826 R18 2.69103 -0.00027 -0.00005 -0.00059 -0.00063 2.69040 R19 1.82596 -0.00022 -0.00007 -0.00026 -0.00033 1.82563 A1 1.88601 0.00000 0.00001 0.00004 0.00005 1.88606 A2 1.88863 0.00000 -0.00006 -0.00001 -0.00007 1.88857 A3 1.92391 0.00002 0.00004 0.00023 0.00027 1.92418 A4 1.90335 0.00000 -0.00003 -0.00004 -0.00007 1.90328 A5 1.93841 -0.00001 0.00001 -0.00005 -0.00004 1.93837 A6 1.92242 -0.00001 0.00001 -0.00016 -0.00014 1.92228 A7 1.92677 0.00001 -0.00002 0.00000 -0.00002 1.92675 A8 1.98250 0.00000 0.00003 0.00015 0.00018 1.98268 A9 1.95833 -0.00005 -0.00006 -0.00003 -0.00009 1.95824 A10 1.87975 -0.00002 -0.00009 0.00006 -0.00004 1.87972 A11 1.75862 -0.00002 -0.00001 -0.00020 -0.00021 1.75841 A12 1.94331 0.00008 0.00014 -0.00001 0.00013 1.94344 A13 1.91923 0.00003 -0.00012 0.00025 0.00014 1.91936 A14 1.96080 -0.00002 0.00000 0.00020 0.00020 1.96100 A15 1.92179 0.00007 0.00025 0.00001 0.00026 1.92205 A16 1.93204 -0.00001 -0.00013 -0.00019 -0.00032 1.93172 A17 1.87123 -0.00003 -0.00003 -0.00018 -0.00021 1.87102 A18 1.85573 -0.00005 0.00004 -0.00013 -0.00009 1.85564 A19 2.06983 -0.00003 0.00024 0.00018 0.00042 2.07025 A20 2.10449 0.00002 -0.00021 -0.00005 -0.00026 2.10423 A21 2.08030 0.00001 0.00016 0.00033 0.00049 2.08078 A22 1.93528 -0.00001 0.00001 -0.00005 -0.00004 1.93523 A23 1.94286 0.00000 -0.00009 -0.00006 -0.00015 1.94271 A24 1.95004 0.00002 0.00007 0.00008 0.00016 1.95019 A25 1.85807 0.00000 -0.00013 -0.00017 -0.00030 1.85777 A26 1.87457 0.00001 0.00015 0.00026 0.00040 1.87497 A27 1.89936 -0.00001 -0.00001 -0.00006 -0.00007 1.89929 A28 1.90608 0.00003 0.00008 0.00002 0.00010 1.90619 A29 1.76717 -0.00006 0.00022 -0.00051 -0.00029 1.76688 A30 1.91542 0.00005 0.00027 -0.00013 0.00015 1.91557 A31 1.77739 0.00005 0.00026 -0.00002 0.00024 1.77764 D1 -0.98385 -0.00001 0.00047 -0.00100 -0.00053 -0.98438 D2 1.12952 -0.00003 0.00036 -0.00083 -0.00047 1.12905 D3 -2.93035 0.00003 0.00052 -0.00074 -0.00022 -2.93057 D4 -3.07362 -0.00002 0.00041 -0.00116 -0.00075 -3.07437 D5 -0.96026 -0.00004 0.00030 -0.00099 -0.00068 -0.96094 D6 1.26306 0.00002 0.00047 -0.00091 -0.00043 1.26262 D7 1.09902 -0.00001 0.00043 -0.00097 -0.00054 1.09848 D8 -3.07080 -0.00003 0.00032 -0.00079 -0.00047 -3.07127 D9 -0.84749 0.00003 0.00049 -0.00071 -0.00022 -0.84771 D10 1.10943 -0.00001 0.00042 -0.00122 -0.00081 1.10863 D11 -1.05078 -0.00001 0.00067 -0.00131 -0.00064 -1.05142 D12 -3.11558 0.00002 0.00046 -0.00128 -0.00083 -3.11641 D13 -3.03424 -0.00002 0.00035 -0.00108 -0.00074 -3.03498 D14 1.08873 -0.00001 0.00060 -0.00117 -0.00057 1.08816 D15 -0.97607 0.00002 0.00039 -0.00114 -0.00076 -0.97683 D16 -1.12167 -0.00001 0.00035 -0.00129 -0.00094 -1.12261 D17 3.00130 0.00000 0.00060 -0.00138 -0.00078 3.00052 D18 0.93650 0.00002 0.00039 -0.00135 -0.00096 0.93553 D19 -1.02432 -0.00003 0.00057 -0.00211 -0.00154 -1.02587 D20 -3.07394 -0.00001 0.00062 -0.00199 -0.00137 -3.07531 D21 1.21975 0.00000 0.00068 -0.00195 -0.00127 1.21848 D22 -0.45762 -0.00001 0.00305 0.00246 0.00551 -0.45210 D23 2.94055 -0.00003 0.00221 0.00036 0.00258 2.94313 D24 -2.61068 -0.00003 0.00330 0.00212 0.00542 -2.60526 D25 0.78749 -0.00005 0.00246 0.00003 0.00248 0.78998 D26 1.64577 0.00004 0.00338 0.00251 0.00589 1.65166 D27 -1.23925 0.00002 0.00254 0.00041 0.00295 -1.23630 D28 -1.50976 -0.00009 -0.00066 -0.00287 -0.00352 -1.51328 D29 0.57781 -0.00003 -0.00068 -0.00266 -0.00334 0.57448 D30 2.64505 -0.00008 -0.00082 -0.00304 -0.00386 2.64119 D31 1.35512 -0.00002 -0.00227 -0.00373 -0.00600 1.34912 D32 -0.70999 -0.00001 -0.00205 -0.00345 -0.00549 -0.71548 D33 -2.83750 -0.00001 -0.00203 -0.00338 -0.00541 -2.84291 D34 -1.52838 -0.00004 -0.00312 -0.00582 -0.00894 -1.53732 D35 2.68970 -0.00002 -0.00290 -0.00553 -0.00844 2.68127 D36 0.56219 -0.00002 -0.00288 -0.00547 -0.00835 0.55384 D37 1.90484 0.00000 -0.00181 0.00255 0.00073 1.90557 D38 1.35186 -0.00005 -0.00012 0.00151 0.00139 1.35326 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.009312 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-1.000233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072363 -2.744140 -0.255579 2 6 0 0.901600 -2.088476 0.003935 3 1 0 0.982722 -2.060187 1.089525 4 1 0 1.815365 -2.514824 -0.410129 5 6 0 0.670032 -0.700191 -0.561731 6 1 0 0.522335 -0.749470 -1.643957 7 6 0 -0.542064 0.012493 0.041161 8 1 0 -0.383646 0.179190 1.111213 9 6 0 -1.807006 -0.728986 -0.192340 10 1 0 -1.871479 -1.387962 -1.049878 11 6 0 -3.048236 -0.343607 0.518450 12 1 0 -3.495044 0.550970 0.067881 13 1 0 -2.846938 -0.096036 1.562695 14 1 0 -3.796035 -1.135168 0.482723 15 8 0 1.843025 0.115516 -0.489386 16 8 0 2.255394 0.226520 0.874463 17 1 0 3.057484 -0.304929 0.871635 18 8 0 -0.711474 1.302505 -0.569469 19 8 0 0.079355 2.267252 0.116655 20 1 0 0.962549 2.080972 -0.227706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088520 0.000000 3 H 1.762342 1.088984 0.000000 4 H 1.764802 1.090041 1.774528 0.000000 5 C 2.151434 1.516884 2.161946 2.151202 0.000000 6 H 2.471594 2.156925 3.066244 2.512117 1.093368 7 C 2.839824 2.549435 2.778496 3.485465 1.529893 8 H 3.259129 2.832001 2.623402 3.795766 2.163860 9 C 2.756243 3.036986 3.346320 4.044530 2.504595 10 H 2.499731 3.048148 3.629793 3.907930 2.677796 11 C 4.012458 4.348620 4.418303 5.406576 3.888375 12 H 4.867111 5.128473 5.283208 6.150450 4.394277 13 H 4.340609 4.522287 4.329904 5.610671 4.152982 14 H 4.254220 4.817240 4.905139 5.847089 4.607151 15 O 3.371578 2.446881 2.822545 2.631679 1.430568 16 O 3.855832 2.819536 2.625828 3.059210 2.331270 17 H 4.016380 2.929468 2.726361 2.840672 2.812597 18 O 4.133795 3.798624 4.114639 4.580645 2.432983 19 O 5.025203 4.434090 4.526508 5.114635 3.100778 20 H 4.906620 4.176322 4.345653 4.677811 2.816381 6 7 8 9 10 6 H 0.000000 7 C 2.133812 0.000000 8 H 3.045352 1.094484 0.000000 9 C 2.744712 1.484719 2.133070 0.000000 10 H 2.547734 2.217878 3.056130 1.083410 0.000000 11 C 4.194008 2.575948 2.779339 1.481348 2.221506 12 H 4.556410 3.001793 3.302660 2.134355 2.764925 13 H 4.696977 2.763926 2.519403 2.135938 3.073456 14 H 4.829063 3.478567 3.710382 2.139376 2.473194 15 O 1.955877 2.445556 2.742997 3.758211 4.046250 16 O 3.209125 2.926768 2.650060 4.307453 4.831223 17 H 3.598999 3.707721 3.483266 4.997513 5.399986 18 O 2.624387 1.437254 2.047925 2.338668 2.969009 19 O 3.520880 2.340043 2.358711 3.554051 4.304317 20 H 3.195458 2.571917 2.687325 3.945573 4.554249 11 12 13 14 15 11 C 0.000000 12 H 1.096776 0.000000 13 H 1.091907 1.753034 0.000000 14 H 1.089518 1.762314 1.773956 0.000000 15 O 5.015073 5.384714 5.123626 5.857320 0.000000 16 O 5.346053 5.815787 5.158633 6.215098 1.429144 17 H 6.116049 6.656892 5.948395 6.914570 1.871914 18 O 3.058383 2.952843 3.325995 4.069874 2.817947 19 O 4.093880 3.965392 4.029808 5.170021 2.847418 20 H 4.745706 4.722119 4.738891 5.787261 2.169501 16 17 18 19 20 16 O 0.000000 17 H 0.962182 0.000000 18 O 3.470589 4.343463 0.000000 19 O 3.077987 4.006914 1.423698 0.000000 20 H 2.514999 3.360034 1.877543 0.966083 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 0.107544 -2.744395 -0.242730 2 6 0 0.927927 -2.078329 0.018429 3 1 0 1.002989 -2.044732 1.104303 4 1 0 1.848632 -2.495964 -0.389091 5 6 0 0.683659 -0.695057 -0.554135 6 1 0 0.542248 -0.750383 -1.636907 7 6 0 -0.539590 0.006275 0.039473 8 1 0 -0.388722 0.179083 1.109646 9 6 0 -1.794811 -0.750432 -0.197604 10 1 0 -1.847294 -1.413560 -1.052756 11 6 0 -3.044059 -0.376276 0.505090 12 1 0 -3.498573 0.511350 0.048520 13 1 0 -2.851093 -0.122218 1.549350 14 1 0 -3.782656 -1.176400 0.468696 15 8 0 1.846951 0.134179 -0.478996 16 8 0 2.250827 0.255364 0.886526 17 1 0 3.058882 -0.266965 0.890079 18 8 0 -0.720355 1.291803 -0.577324 19 8 0 0.055873 2.268220 0.108966 20 1 0 0.942925 2.090571 -0.229999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908998 1.2458030 0.8874412 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 507.7333558412 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 = 507.7216672356 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000456 0.000040 -0.000702 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835945649 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000006826 0.000001487 0.000016704 2 6 0.000001942 -0.000025783 -0.000022238 3 1 0.000010373 0.000008170 0.000003968 4 1 -0.000007408 0.000009045 -0.000000042 5 6 0.000068853 0.000114214 0.000039399 6 1 -0.000001750 0.000005715 -0.000013550 7 6 -0.000017881 -0.000178353 0.000024769 8 1 -0.000013701 0.000036275 -0.000030603 9 6 0.000002504 0.000024017 0.000011931 10 1 0.000006804 -0.000010715 0.000009957 11 6 -0.000024965 -0.000035161 -0.000002540 12 1 0.000018372 0.000012252 0.000015626 13 1 -0.000003838 -0.000017362 0.000013586 14 1 0.000003909 0.000016011 -0.000006975 15 8 -0.000093588 -0.000046018 -0.000069539 16 8 0.000045611 -0.000024337 0.000052188 17 1 -0.000018146 0.000014861 0.000013846 18 8 0.000071380 0.000175896 0.000008878 19 8 0.000004195 -0.000103062 -0.000108841 20 1 -0.000045844 0.000022846 0.000043477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178353 RMS 0.000049316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107861 RMS 0.000026422 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 4 5 6 7 8 9 10 11 DE= -1.32D-06 DEPred=-1.00D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 4.4429D-01 6.6355D-02 Trust test= 1.32D+00 RLast= 2.21D-02 DXMaxT set to 2.64D-01 ITU= 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00094 0.00387 0.00429 0.00739 0.00774 Eigenvalues --- 0.00968 0.01169 0.01566 0.02744 0.04123 Eigenvalues --- 0.04744 0.04829 0.05611 0.05718 0.05969 Eigenvalues --- 0.07124 0.07293 0.07819 0.08763 0.15505 Eigenvalues --- 0.15901 0.15985 0.15999 0.16003 0.16007 Eigenvalues --- 0.16057 0.16385 0.17336 0.18275 0.19250 Eigenvalues --- 0.20294 0.21725 0.24151 0.27317 0.28791 Eigenvalues --- 0.30232 0.32904 0.33337 0.33608 0.33753 Eigenvalues --- 0.33934 0.34042 0.34095 0.34235 0.34287 Eigenvalues --- 0.34485 0.34848 0.34981 0.36335 0.38749 Eigenvalues --- 0.39407 0.43013 0.51941 0.53210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.64021432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26018 -0.11713 -0.34943 0.16783 0.03855 Iteration 1 RMS(Cart)= 0.00215725 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 0.00000 -0.00005 0.00001 -0.00004 2.05697 R2 2.05788 0.00000 -0.00002 -0.00001 -0.00003 2.05785 R3 2.05988 -0.00001 -0.00005 -0.00001 -0.00007 2.05981 R4 2.86650 0.00001 0.00003 -0.00004 -0.00001 2.86649 R5 2.06617 0.00001 0.00002 0.00002 0.00004 2.06621 R6 2.89108 -0.00004 0.00000 -0.00021 -0.00021 2.89087 R7 2.70338 -0.00009 -0.00014 -0.00011 -0.00024 2.70314 R8 2.06828 -0.00003 0.00005 -0.00007 -0.00002 2.06825 R9 2.80571 0.00000 0.00005 -0.00008 -0.00003 2.80569 R10 2.71602 0.00011 -0.00012 0.00038 0.00025 2.71627 R11 2.04735 0.00000 -0.00007 -0.00002 -0.00009 2.04726 R12 2.79934 0.00001 0.00004 -0.00003 0.00001 2.79935 R13 2.07261 0.00000 -0.00006 -0.00002 -0.00008 2.07252 R14 2.06340 0.00001 0.00003 0.00006 0.00009 2.06349 R15 2.05889 -0.00001 -0.00009 -0.00006 -0.00015 2.05874 R16 2.70069 0.00007 -0.00010 0.00028 0.00019 2.70088 R17 1.81826 -0.00002 -0.00010 -0.00001 -0.00011 1.81815 R18 2.69040 -0.00011 -0.00035 -0.00006 -0.00041 2.68998 R19 1.82563 -0.00006 -0.00015 -0.00006 -0.00021 1.82542 A1 1.88606 0.00000 0.00001 0.00001 0.00002 1.88607 A2 1.88857 0.00001 -0.00006 0.00011 0.00005 1.88862 A3 1.92418 0.00001 0.00011 0.00013 0.00025 1.92443 A4 1.90328 0.00000 -0.00005 0.00001 -0.00004 1.90324 A5 1.93837 -0.00001 0.00003 -0.00017 -0.00015 1.93822 A6 1.92228 -0.00001 -0.00005 -0.00008 -0.00013 1.92215 A7 1.92675 0.00001 0.00009 -0.00011 -0.00003 1.92672 A8 1.98268 0.00000 0.00005 0.00005 0.00010 1.98279 A9 1.95824 -0.00002 -0.00014 0.00010 -0.00004 1.95820 A10 1.87972 -0.00001 0.00003 -0.00018 -0.00015 1.87956 A11 1.75841 0.00000 -0.00005 0.00003 -0.00002 1.75840 A12 1.94344 0.00002 0.00002 0.00009 0.00011 1.94355 A13 1.91936 0.00002 -0.00003 0.00008 0.00006 1.91942 A14 1.96100 0.00002 0.00016 0.00012 0.00027 1.96128 A15 1.92205 -0.00006 0.00011 -0.00041 -0.00030 1.92175 A16 1.93172 -0.00001 -0.00016 0.00011 -0.00005 1.93167 A17 1.87102 0.00000 -0.00012 -0.00017 -0.00029 1.87073 A18 1.85564 0.00004 0.00002 0.00026 0.00028 1.85592 A19 2.07025 -0.00002 0.00023 0.00007 0.00029 2.07054 A20 2.10423 0.00002 -0.00016 0.00000 -0.00017 2.10406 A21 2.08078 0.00000 0.00023 0.00016 0.00039 2.08117 A22 1.93523 -0.00001 -0.00001 -0.00002 -0.00003 1.93520 A23 1.94271 0.00000 -0.00008 -0.00004 -0.00013 1.94258 A24 1.95019 0.00001 0.00011 0.00000 0.00010 1.95030 A25 1.85777 0.00000 -0.00017 -0.00007 -0.00024 1.85753 A26 1.87497 0.00001 0.00018 0.00019 0.00038 1.87534 A27 1.89929 -0.00001 -0.00003 -0.00005 -0.00008 1.89921 A28 1.90619 -0.00002 0.00001 -0.00003 -0.00002 1.90617 A29 1.76688 0.00003 0.00019 -0.00026 -0.00007 1.76681 A30 1.91557 -0.00001 0.00001 0.00009 0.00011 1.91568 A31 1.77764 0.00005 0.00004 0.00043 0.00047 1.77811 D1 -0.98438 -0.00001 -0.00005 -0.00136 -0.00141 -0.98579 D2 1.12905 -0.00002 0.00009 -0.00164 -0.00155 1.12750 D3 -2.93057 -0.00001 0.00003 -0.00138 -0.00135 -2.93192 D4 -3.07437 -0.00001 -0.00015 -0.00134 -0.00150 -3.07587 D5 -0.96094 -0.00001 -0.00002 -0.00162 -0.00164 -0.96258 D6 1.26262 0.00000 -0.00007 -0.00137 -0.00144 1.26118 D7 1.09848 0.00000 -0.00008 -0.00119 -0.00126 1.09722 D8 -3.07127 -0.00001 0.00006 -0.00147 -0.00141 -3.07268 D9 -0.84771 0.00000 0.00001 -0.00121 -0.00121 -0.84891 D10 1.10863 0.00001 -0.00008 0.00097 0.00089 1.10952 D11 -1.05142 0.00001 0.00003 0.00069 0.00072 -1.05071 D12 -3.11641 -0.00002 -0.00017 0.00056 0.00039 -3.11602 D13 -3.03498 0.00001 0.00009 0.00073 0.00082 -3.03416 D14 1.08816 0.00001 0.00020 0.00044 0.00064 1.08880 D15 -0.97683 -0.00002 -0.00001 0.00032 0.00031 -0.97652 D16 -1.12261 0.00002 0.00006 0.00071 0.00077 -1.12184 D17 3.00052 0.00001 0.00017 0.00043 0.00059 3.00112 D18 0.93553 -0.00001 -0.00004 0.00030 0.00027 0.93580 D19 -1.02587 0.00001 0.00002 -0.00017 -0.00015 -1.02602 D20 -3.07531 0.00000 0.00001 -0.00010 -0.00009 -3.07540 D21 1.21848 0.00001 -0.00001 0.00006 0.00005 1.21853 D22 -0.45210 0.00001 0.00325 -0.00012 0.00313 -0.44897 D23 2.94313 0.00000 0.00191 -0.00114 0.00077 2.94390 D24 -2.60526 -0.00002 0.00329 -0.00039 0.00289 -2.60236 D25 0.78998 -0.00002 0.00195 -0.00142 0.00053 0.79051 D26 1.65166 -0.00003 0.00349 -0.00039 0.00311 1.65476 D27 -1.23630 -0.00003 0.00216 -0.00141 0.00075 -1.23555 D28 -1.51328 0.00001 -0.00073 0.00012 -0.00061 -1.51389 D29 0.57448 0.00000 -0.00077 -0.00011 -0.00088 0.57360 D30 2.64119 0.00000 -0.00100 0.00006 -0.00094 2.64025 D31 1.34912 -0.00002 -0.00296 -0.00348 -0.00644 1.34267 D32 -0.71548 -0.00002 -0.00269 -0.00335 -0.00604 -0.72152 D33 -2.84291 -0.00001 -0.00267 -0.00325 -0.00592 -2.84883 D34 -1.53732 -0.00002 -0.00431 -0.00450 -0.00880 -1.54612 D35 2.68127 -0.00002 -0.00403 -0.00437 -0.00840 2.67287 D36 0.55384 -0.00002 -0.00401 -0.00427 -0.00828 0.54556 D37 1.90557 0.00000 -0.00039 0.00037 -0.00001 1.90556 D38 1.35326 -0.00002 -0.00068 -0.00076 -0.00143 1.35183 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007914 0.001800 NO RMS Displacement 0.002157 0.001200 NO Predicted change in Energy=-5.617616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072212 -2.744014 -0.254431 2 6 0 0.901862 -2.088405 0.003815 3 1 0 0.984400 -2.059793 1.089272 4 1 0 1.815034 -2.514960 -0.411254 5 6 0 0.670084 -0.700138 -0.561798 6 1 0 0.522456 -0.749422 -1.644054 7 6 0 -0.542174 0.012302 0.040781 8 1 0 -0.383697 0.179852 1.110679 9 6 0 -1.807011 -0.729565 -0.191969 10 1 0 -1.870837 -1.391363 -1.047318 11 6 0 -3.048253 -0.343213 0.518280 12 1 0 -3.491440 0.554569 0.070626 13 1 0 -2.847772 -0.100189 1.563798 14 1 0 -3.798287 -1.132354 0.478535 15 8 0 1.842877 0.115627 -0.489402 16 8 0 2.255108 0.226772 0.874580 17 1 0 3.057192 -0.304582 0.871812 18 8 0 -0.711628 1.302129 -0.570545 19 8 0 0.078196 2.267394 0.115554 20 1 0 0.961980 2.080793 -0.226804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088500 0.000000 3 H 1.762323 1.088967 0.000000 4 H 1.764791 1.090006 1.774460 0.000000 5 C 2.151594 1.516880 2.161826 2.151082 0.000000 6 H 2.472280 2.156918 3.066192 2.511509 1.093389 7 C 2.839349 2.549427 2.779090 3.485372 1.529785 8 H 3.258892 2.832456 2.624530 3.796407 2.163797 9 C 2.755610 3.036901 3.347097 4.044123 2.504723 10 H 2.496752 3.046080 3.628249 3.905469 2.677648 11 C 4.012261 4.348998 4.419838 5.406670 3.888444 12 H 4.866820 5.127464 5.282582 6.149219 4.392327 13 H 4.338441 4.521759 4.330215 5.610143 4.153722 14 H 4.256225 4.819833 4.909912 5.849162 4.608192 15 O 3.371648 2.446739 2.821639 2.631895 1.430440 16 O 3.855551 2.819496 2.624724 3.060086 2.331233 17 H 4.016137 2.929316 2.724798 2.841652 2.812470 18 O 4.133474 3.798547 4.115097 4.580345 2.432750 19 O 5.025051 4.434400 4.527017 5.115178 3.100868 20 H 4.906242 4.176004 4.344768 4.677891 2.816203 6 7 8 9 10 6 H 0.000000 7 C 2.133618 0.000000 8 H 3.045195 1.094472 0.000000 9 C 2.745061 1.484706 2.133015 0.000000 10 H 2.548731 2.218013 3.055692 1.083362 0.000000 11 C 4.194122 2.575816 2.779279 1.481353 2.221717 12 H 4.555424 2.998853 3.298514 2.134306 2.768178 13 H 4.697898 2.765505 2.520993 2.135887 3.072370 14 H 4.829165 3.479100 3.712265 2.139391 2.471918 15 O 1.955772 2.445452 2.742629 3.758257 4.046475 16 O 3.209136 2.926774 2.649762 4.307310 4.830681 17 H 3.598937 3.707622 3.483023 4.997270 5.399039 18 O 2.623784 1.437389 2.047818 2.339009 2.970854 19 O 3.520620 2.340062 2.358273 3.553919 4.305520 20 H 3.195605 2.571524 2.685755 3.945458 4.555652 11 12 13 14 15 11 C 0.000000 12 H 1.096732 0.000000 13 H 1.091953 1.752877 0.000000 14 H 1.089437 1.762457 1.773876 0.000000 15 O 5.014889 5.381565 5.124880 5.858079 0.000000 16 O 5.345791 5.811765 5.159584 6.216725 1.429243 17 H 6.115794 6.653167 5.948884 6.916463 1.871908 18 O 3.058187 2.949119 3.329418 4.068751 2.817777 19 O 4.092938 3.959557 4.032884 5.168864 2.847836 20 H 4.744779 4.717073 4.741007 5.786359 2.169519 16 17 18 19 20 16 O 0.000000 17 H 0.962124 0.000000 18 O 3.470778 4.343491 0.000000 19 O 3.078832 4.007668 1.423479 0.000000 20 H 2.514482 3.359595 1.877616 0.965973 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 0.108175 -2.744177 -0.241998 2 6 0 0.928826 -2.078037 0.018044 3 1 0 1.005300 -2.044336 1.103800 4 1 0 1.849039 -2.495579 -0.390587 5 6 0 0.684022 -0.694708 -0.554143 6 1 0 0.542685 -0.749819 -1.636957 7 6 0 -0.539543 0.005954 0.039324 8 1 0 -0.388658 0.179402 1.109379 9 6 0 -1.794484 -0.751374 -0.197166 10 1 0 -1.846152 -1.417120 -1.050270 11 6 0 -3.043835 -0.376700 0.505078 12 1 0 -3.494990 0.514184 0.051640 13 1 0 -2.851691 -0.127392 1.550682 14 1 0 -3.784487 -1.174609 0.464465 15 8 0 1.846920 0.134837 -0.478771 16 8 0 2.250639 0.255938 0.886908 17 1 0 3.058807 -0.266110 0.890393 18 8 0 -0.720650 1.291396 -0.577869 19 8 0 0.054346 2.268339 0.108610 20 1 0 0.942020 2.090669 -0.228394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907945 1.2458506 0.8874711 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 507.7402188058 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 = 507.7285298046 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000013 -0.000164 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835946403 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000011313 0.000003597 0.000007062 2 6 0.000020653 -0.000011241 -0.000010554 3 1 0.000001216 0.000000200 0.000017739 4 1 0.000010936 -0.000007744 -0.000004216 5 6 0.000018800 0.000024986 -0.000018145 6 1 -0.000000206 -0.000000588 -0.000005143 7 6 -0.000038154 -0.000083602 0.000034335 8 1 -0.000011500 0.000026401 -0.000009104 9 6 0.000020555 0.000012956 0.000030611 10 1 -0.000001019 0.000004147 -0.000015039 11 6 0.000003075 -0.000030655 -0.000004822 12 1 0.000005095 0.000024594 0.000005585 13 1 -0.000002240 -0.000012461 0.000021926 14 1 -0.000009953 0.000002614 -0.000008683 15 8 -0.000044380 -0.000000840 -0.000011650 16 8 -0.000010894 0.000008055 0.000008273 17 1 0.000032301 -0.000013293 0.000017675 18 8 0.000024974 0.000071107 -0.000045810 19 8 -0.000045998 -0.000004181 0.000027834 20 1 0.000038053 -0.000014052 -0.000037874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083602 RMS 0.000024195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068336 RMS 0.000016840 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 4 5 6 7 8 9 10 11 12 DE= -7.54D-07 DEPred=-5.62D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.97D-02 DXMaxT set to 2.64D-01 ITU= 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00075 0.00325 0.00406 0.00585 0.00742 Eigenvalues --- 0.01008 0.01197 0.01597 0.02888 0.04296 Eigenvalues --- 0.04760 0.04824 0.05638 0.05708 0.05975 Eigenvalues --- 0.07122 0.07292 0.07821 0.08840 0.15490 Eigenvalues --- 0.15968 0.15997 0.16001 0.16006 0.16047 Eigenvalues --- 0.16063 0.16596 0.18061 0.18377 0.19295 Eigenvalues --- 0.20355 0.21666 0.24131 0.26799 0.28819 Eigenvalues --- 0.30329 0.32486 0.33383 0.33539 0.33763 Eigenvalues --- 0.33914 0.34058 0.34113 0.34240 0.34286 Eigenvalues --- 0.34434 0.34794 0.35603 0.36253 0.37961 Eigenvalues --- 0.39458 0.43300 0.52582 0.56250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.73840626D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74909 -0.59707 -0.21095 0.09013 -0.03119 Iteration 1 RMS(Cart)= 0.00380812 RMS(Int)= 0.00001751 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00000 -0.00004 -0.00001 -0.00005 2.05692 R2 2.05785 0.00002 -0.00003 0.00003 -0.00001 2.05784 R3 2.05981 0.00001 -0.00006 0.00002 -0.00005 2.05977 R4 2.86649 0.00002 -0.00001 0.00005 0.00004 2.86653 R5 2.06621 0.00000 0.00004 0.00001 0.00005 2.06626 R6 2.89087 0.00001 -0.00017 0.00006 -0.00011 2.89077 R7 2.70314 -0.00002 -0.00023 -0.00008 -0.00030 2.70284 R8 2.06825 -0.00001 -0.00002 -0.00003 -0.00005 2.06820 R9 2.80569 -0.00002 -0.00004 -0.00013 -0.00017 2.80552 R10 2.71627 0.00007 0.00025 0.00029 0.00054 2.71681 R11 2.04726 0.00001 -0.00007 -0.00002 -0.00009 2.04717 R12 2.79935 0.00001 0.00001 0.00000 0.00001 2.79936 R13 2.07252 0.00002 -0.00007 0.00001 -0.00006 2.07247 R14 2.06349 0.00002 0.00006 0.00008 0.00014 2.06363 R15 2.05874 0.00001 -0.00013 -0.00005 -0.00017 2.05856 R16 2.70088 0.00003 0.00012 0.00019 0.00031 2.70119 R17 1.81815 0.00003 -0.00010 0.00002 -0.00008 1.81807 R18 2.68998 -0.00002 -0.00040 -0.00009 -0.00049 2.68949 R19 1.82542 0.00005 -0.00020 0.00005 -0.00014 1.82528 A1 1.88607 0.00000 0.00002 -0.00004 -0.00002 1.88605 A2 1.88862 0.00000 0.00005 0.00007 0.00012 1.88874 A3 1.92443 -0.00001 0.00021 -0.00004 0.00016 1.92459 A4 1.90324 0.00000 -0.00003 0.00000 -0.00004 1.90320 A5 1.93822 0.00000 -0.00013 -0.00005 -0.00018 1.93804 A6 1.92215 0.00001 -0.00011 0.00007 -0.00004 1.92211 A7 1.92672 0.00000 -0.00005 0.00004 -0.00001 1.92672 A8 1.98279 0.00002 0.00010 0.00015 0.00025 1.98304 A9 1.95820 -0.00001 -0.00001 -0.00015 -0.00017 1.95804 A10 1.87956 0.00000 -0.00014 -0.00004 -0.00018 1.87939 A11 1.75840 0.00001 -0.00005 0.00001 -0.00004 1.75835 A12 1.94355 -0.00002 0.00012 -0.00002 0.00010 1.94364 A13 1.91942 0.00000 0.00011 0.00011 0.00022 1.91964 A14 1.96128 0.00002 0.00020 0.00015 0.00035 1.96163 A15 1.92175 -0.00003 -0.00021 -0.00013 -0.00034 1.92141 A16 1.93167 0.00000 -0.00006 0.00007 0.00001 1.93168 A17 1.87073 0.00000 -0.00024 -0.00015 -0.00039 1.87034 A18 1.85592 0.00001 0.00018 -0.00008 0.00009 1.85601 A19 2.07054 -0.00002 0.00018 -0.00005 0.00013 2.07067 A20 2.10406 0.00002 -0.00007 -0.00007 -0.00014 2.10392 A21 2.08117 0.00000 0.00030 0.00013 0.00042 2.08160 A22 1.93520 0.00000 -0.00003 -0.00003 -0.00007 1.93514 A23 1.94258 0.00000 -0.00009 -0.00005 -0.00014 1.94244 A24 1.95030 0.00000 0.00008 0.00008 0.00016 1.95046 A25 1.85753 0.00000 -0.00017 -0.00013 -0.00030 1.85723 A26 1.87534 0.00000 0.00027 0.00019 0.00047 1.87581 A27 1.89921 0.00000 -0.00007 -0.00006 -0.00013 1.89908 A28 1.90617 0.00000 0.00001 0.00000 0.00001 1.90618 A29 1.76681 0.00004 -0.00016 0.00011 -0.00005 1.76676 A30 1.91568 -0.00002 0.00011 -0.00007 0.00004 1.91572 A31 1.77811 -0.00003 0.00041 -0.00030 0.00011 1.77822 D1 -0.98579 -0.00001 -0.00130 -0.00104 -0.00235 -0.98814 D2 1.12750 0.00000 -0.00145 -0.00096 -0.00240 1.12509 D3 -2.93192 -0.00001 -0.00121 -0.00099 -0.00220 -2.93412 D4 -3.07587 0.00000 -0.00138 -0.00093 -0.00231 -3.07818 D5 -0.96258 0.00001 -0.00152 -0.00085 -0.00237 -0.96495 D6 1.26118 -0.00001 -0.00128 -0.00088 -0.00216 1.25902 D7 1.09722 0.00000 -0.00118 -0.00094 -0.00212 1.09510 D8 -3.07268 0.00000 -0.00132 -0.00086 -0.00218 -3.07486 D9 -0.84891 -0.00001 -0.00108 -0.00089 -0.00197 -0.85088 D10 1.10952 0.00000 0.00057 -0.00039 0.00018 1.10970 D11 -1.05071 -0.00001 0.00042 -0.00067 -0.00025 -1.05096 D12 -3.11602 -0.00001 0.00021 -0.00058 -0.00037 -3.11639 D13 -3.03416 0.00001 0.00047 -0.00027 0.00021 -3.03395 D14 1.08880 0.00000 0.00033 -0.00055 -0.00022 1.08858 D15 -0.97652 0.00000 0.00012 -0.00046 -0.00034 -0.97685 D16 -1.12184 0.00001 0.00040 -0.00029 0.00011 -1.12173 D17 3.00112 0.00000 0.00025 -0.00057 -0.00032 3.00080 D18 0.93580 -0.00001 0.00004 -0.00048 -0.00043 0.93537 D19 -1.02602 0.00000 -0.00050 0.00001 -0.00049 -1.02651 D20 -3.07540 0.00000 -0.00042 0.00003 -0.00039 -3.07579 D21 1.21853 0.00001 -0.00028 0.00008 -0.00020 1.21833 D22 -0.44897 -0.00001 0.00179 -0.00121 0.00058 -0.44840 D23 2.94390 0.00000 -0.00006 -0.00130 -0.00136 2.94254 D24 -2.60236 -0.00002 0.00155 -0.00152 0.00003 -2.60234 D25 0.79051 -0.00002 -0.00030 -0.00161 -0.00191 0.78860 D26 1.65476 -0.00003 0.00176 -0.00133 0.00043 1.65519 D27 -1.23555 -0.00003 -0.00008 -0.00142 -0.00151 -1.23706 D28 -1.51389 0.00003 -0.00109 -0.00006 -0.00115 -1.51504 D29 0.57360 0.00001 -0.00122 -0.00009 -0.00131 0.57229 D30 2.64025 0.00001 -0.00132 -0.00012 -0.00144 2.63881 D31 1.34267 -0.00002 -0.00472 -0.00534 -0.01006 1.33261 D32 -0.72152 -0.00002 -0.00444 -0.00512 -0.00956 -0.73108 D33 -2.84883 -0.00002 -0.00435 -0.00506 -0.00941 -2.85823 D34 -1.54612 -0.00001 -0.00657 -0.00540 -0.01197 -1.55809 D35 2.67287 -0.00001 -0.00628 -0.00519 -0.01147 2.66140 D36 0.54556 -0.00001 -0.00619 -0.00513 -0.01131 0.53425 D37 1.90556 0.00000 0.00011 0.00074 0.00085 1.90641 D38 1.35183 0.00002 -0.00063 0.00144 0.00081 1.35264 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.019037 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy=-6.036401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.071757 -2.744022 -0.251128 2 6 0 0.902208 -2.088526 0.004702 3 1 0 0.986895 -2.058708 1.089957 4 1 0 1.814400 -2.515880 -0.411632 5 6 0 0.670086 -0.700657 -0.561811 6 1 0 0.522605 -0.750666 -1.644081 7 6 0 -0.542388 0.012048 0.039872 8 1 0 -0.384374 0.180698 1.109638 9 6 0 -1.807294 -0.729580 -0.192685 10 1 0 -1.871056 -1.392301 -1.047262 11 6 0 -3.048089 -0.343401 0.518452 12 1 0 -3.485799 0.560526 0.077908 13 1 0 -2.848351 -0.110263 1.566438 14 1 0 -3.801760 -1.128499 0.470765 15 8 0 1.842672 0.115166 -0.489861 16 8 0 2.254510 0.227719 0.874299 17 1 0 3.057018 -0.302919 0.872091 18 8 0 -0.711202 1.301766 -0.572535 19 8 0 0.077113 2.267451 0.114170 20 1 0 0.961354 2.081491 -0.227140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088473 0.000000 3 H 1.762283 1.088962 0.000000 4 H 1.764827 1.089981 1.774412 0.000000 5 C 2.151711 1.516904 2.161714 2.151056 0.000000 6 H 2.473267 2.156955 3.066187 2.510706 1.093417 7 C 2.838623 2.549610 2.780183 3.485502 1.529728 8 H 3.257871 2.832941 2.625967 3.797420 2.163889 9 C 2.755399 3.037614 3.349514 4.044189 2.504896 10 H 2.497098 3.046696 3.630384 3.905002 2.677954 11 C 4.011068 4.349051 4.421537 5.406340 3.888371 12 H 4.866673 5.126153 5.281063 6.147848 4.389898 13 H 4.332119 4.518765 4.328115 5.607227 4.154203 14 H 4.258542 4.823503 4.917307 5.851897 4.609411 15 O 3.371660 2.446492 2.820267 2.632361 1.430281 16 O 3.855159 2.819559 2.623187 3.061806 2.331243 17 H 4.016515 2.929840 2.723173 2.844160 2.812777 18 O 4.133368 3.798734 4.115848 4.580281 2.432647 19 O 5.024772 4.434783 4.527197 5.116140 3.101327 20 H 4.906886 4.176876 4.344726 4.679481 2.817302 6 7 8 9 10 6 H 0.000000 7 C 2.133458 0.000000 8 H 3.045164 1.094445 0.000000 9 C 2.745073 1.484615 2.132921 0.000000 10 H 2.549020 2.217976 3.055613 1.083313 0.000000 11 C 4.194314 2.575640 2.778409 1.481358 2.221949 12 H 4.555412 2.994318 3.290528 2.134239 2.772532 13 H 4.699031 2.768181 2.522797 2.135852 3.070856 14 H 4.828609 3.479946 3.714927 2.139438 2.470145 15 O 1.955625 2.445356 2.742704 3.758213 4.046595 16 O 3.209201 2.926675 2.649775 4.307335 4.830856 17 H 3.599285 3.707764 3.483316 4.997731 5.399684 18 O 2.623542 1.437676 2.047759 2.339246 2.971301 19 O 3.521213 2.340116 2.357640 3.553497 4.305586 20 H 3.197083 2.571989 2.685326 3.945722 4.556576 11 12 13 14 15 11 C 0.000000 12 H 1.096701 0.000000 13 H 1.092027 1.752718 0.000000 14 H 1.089345 1.762660 1.773779 0.000000 15 O 5.014631 5.377110 5.126878 5.859106 0.000000 16 O 5.345126 5.804839 5.160667 6.219371 1.429409 17 H 6.115474 6.647158 5.949169 6.919933 1.871989 18 O 3.059064 2.944640 3.337130 4.067704 2.817291 19 O 4.092295 3.950854 4.039919 5.167716 2.848575 20 H 4.744644 4.709943 4.747058 5.786049 2.170755 16 17 18 19 20 16 O 0.000000 17 H 0.962081 0.000000 18 O 3.470210 4.342976 0.000000 19 O 3.078857 4.007627 1.423218 0.000000 20 H 2.514337 3.359394 1.877422 0.965896 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 0.107929 -2.743984 -0.239737 2 6 0 0.929377 -2.078067 0.018237 3 1 0 1.008006 -2.043716 1.103814 4 1 0 1.848633 -2.496173 -0.391903 5 6 0 0.684180 -0.694846 -0.554105 6 1 0 0.542980 -0.750105 -1.636957 7 6 0 -0.539613 0.005716 0.038862 8 1 0 -0.389189 0.179688 1.108870 9 6 0 -1.794605 -0.751291 -0.197819 10 1 0 -1.846195 -1.417501 -1.050503 11 6 0 -3.043511 -0.377202 0.505541 12 1 0 -3.489338 0.520141 0.059706 13 1 0 -2.851998 -0.138333 1.553771 14 1 0 -3.787779 -1.171139 0.456539 15 8 0 1.846845 0.134754 -0.478756 16 8 0 2.250175 0.256541 0.887151 17 1 0 3.058774 -0.264758 0.890902 18 8 0 -0.720129 1.291377 -0.578715 19 8 0 0.053328 2.268383 0.108870 20 1 0 0.941446 2.091574 -0.227198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0903395 1.2459413 0.8875403 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 507.7384519569 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 = 507.7267635916 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000022 -0.000063 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835947268 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000024801 -0.000004546 -0.000007835 2 6 0.000006386 0.000016837 0.000007044 3 1 -0.000008431 -0.000004936 0.000022999 4 1 0.000020501 -0.000013636 -0.000008158 5 6 -0.000009865 -0.000051923 -0.000053756 6 1 -0.000000262 -0.000009614 0.000006729 7 6 -0.000044505 0.000070784 0.000032583 8 1 0.000001781 0.000009535 0.000004080 9 6 0.000017677 -0.000036306 0.000037712 10 1 -0.000005305 0.000008114 -0.000039333 11 6 0.000024200 -0.000024930 -0.000004880 12 1 -0.000002373 0.000032273 -0.000003576 13 1 -0.000001986 -0.000007769 0.000028184 14 1 -0.000018457 -0.000006687 -0.000008717 15 8 0.000028734 0.000066592 0.000068355 16 8 -0.000070319 0.000031041 -0.000062484 17 1 0.000065181 -0.000038585 0.000010432 18 8 -0.000053205 -0.000097024 -0.000074425 19 8 -0.000025269 0.000086100 0.000107166 20 1 0.000100318 -0.000025321 -0.000062121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107166 RMS 0.000041258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118615 RMS 0.000025895 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 4 5 6 7 8 9 10 11 12 13 DE= -8.65D-07 DEPred=-6.04D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.73D-02 DXMaxT set to 2.64D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00055 0.00216 0.00410 0.00522 0.00743 Eigenvalues --- 0.01014 0.01254 0.01605 0.02776 0.04264 Eigenvalues --- 0.04765 0.04790 0.05632 0.05716 0.06090 Eigenvalues --- 0.07124 0.07292 0.07837 0.08921 0.15489 Eigenvalues --- 0.15962 0.15998 0.16005 0.16013 0.16038 Eigenvalues --- 0.16095 0.16589 0.18370 0.18447 0.19531 Eigenvalues --- 0.20513 0.21683 0.24156 0.26410 0.29205 Eigenvalues --- 0.30295 0.32499 0.33369 0.33567 0.33792 Eigenvalues --- 0.33914 0.34063 0.34180 0.34250 0.34316 Eigenvalues --- 0.34476 0.34766 0.35875 0.36444 0.39361 Eigenvalues --- 0.41196 0.45144 0.52709 0.60720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.35871644D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11546 -1.04289 -0.33341 0.21017 0.05067 Iteration 1 RMS(Cart)= 0.00647418 RMS(Int)= 0.00004681 Iteration 2 RMS(Cart)= 0.00004903 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00002 -0.00002 0.00005 0.00002 2.05694 R2 2.05784 0.00002 0.00002 0.00001 0.00003 2.05787 R3 2.05977 0.00003 -0.00002 0.00000 -0.00002 2.05974 R4 2.86653 0.00001 0.00006 0.00000 0.00006 2.86659 R5 2.06626 -0.00001 0.00006 0.00001 0.00007 2.06633 R6 2.89077 0.00002 -0.00012 0.00004 -0.00008 2.89069 R7 2.70284 0.00005 -0.00031 0.00010 -0.00022 2.70262 R8 2.06820 0.00001 -0.00010 0.00002 -0.00007 2.06813 R9 2.80552 0.00000 -0.00020 0.00002 -0.00018 2.80533 R10 2.71681 -0.00002 0.00069 0.00001 0.00070 2.71752 R11 2.04717 0.00003 -0.00005 0.00003 -0.00002 2.04715 R12 2.79936 0.00000 0.00001 0.00004 0.00005 2.79941 R13 2.07247 0.00003 -0.00002 0.00003 0.00001 2.07247 R14 2.06363 0.00002 0.00013 0.00011 0.00024 2.06387 R15 2.05856 0.00002 -0.00013 -0.00005 -0.00018 2.05838 R16 2.70119 -0.00005 0.00039 -0.00016 0.00024 2.70143 R17 1.81807 0.00008 -0.00004 0.00004 0.00001 1.81808 R18 2.68949 0.00011 -0.00044 0.00015 -0.00029 2.68920 R19 1.82528 0.00012 -0.00009 0.00006 -0.00003 1.82525 A1 1.88605 0.00000 -0.00005 -0.00002 -0.00007 1.88598 A2 1.88874 0.00000 0.00018 0.00002 0.00020 1.88894 A3 1.92459 -0.00002 0.00011 -0.00010 0.00001 1.92460 A4 1.90320 0.00000 -0.00002 0.00003 0.00002 1.90322 A5 1.93804 0.00001 -0.00021 0.00004 -0.00017 1.93787 A6 1.92211 0.00001 -0.00001 0.00003 0.00002 1.92214 A7 1.92672 -0.00001 -0.00002 -0.00007 -0.00010 1.92662 A8 1.98304 -0.00001 0.00023 -0.00011 0.00013 1.98316 A9 1.95804 0.00004 -0.00014 0.00023 0.00009 1.95812 A10 1.87939 0.00002 -0.00021 0.00005 -0.00016 1.87922 A11 1.75835 0.00000 0.00000 -0.00005 -0.00005 1.75831 A12 1.94364 -0.00004 0.00010 -0.00005 0.00006 1.94370 A13 1.91964 -0.00001 0.00027 0.00006 0.00033 1.91997 A14 1.96163 0.00000 0.00033 -0.00013 0.00020 1.96183 A15 1.92141 -0.00003 -0.00050 -0.00006 -0.00056 1.92085 A16 1.93168 0.00001 0.00011 0.00009 0.00020 1.93188 A17 1.87034 0.00001 -0.00039 0.00008 -0.00031 1.87003 A18 1.85601 0.00002 0.00013 -0.00003 0.00010 1.85611 A19 2.07067 -0.00001 -0.00005 -0.00012 -0.00017 2.07050 A20 2.10392 0.00000 0.00000 -0.00011 -0.00011 2.10381 A21 2.08160 0.00001 0.00030 0.00016 0.00047 2.08206 A22 1.93514 0.00000 -0.00008 -0.00011 -0.00018 1.93495 A23 1.94244 0.00001 -0.00009 -0.00001 -0.00009 1.94235 A24 1.95046 0.00000 0.00013 0.00014 0.00027 1.95072 A25 1.85723 0.00000 -0.00021 -0.00015 -0.00036 1.85687 A26 1.87581 0.00000 0.00037 0.00020 0.00058 1.87639 A27 1.89908 0.00000 -0.00013 -0.00008 -0.00021 1.89887 A28 1.90618 0.00001 -0.00001 0.00005 0.00004 1.90621 A29 1.76676 0.00002 -0.00001 -0.00017 -0.00018 1.76657 A30 1.91572 -0.00003 0.00000 -0.00006 -0.00005 1.91566 A31 1.77822 -0.00003 0.00011 0.00007 0.00018 1.77840 D1 -0.98814 0.00000 -0.00278 -0.00007 -0.00285 -0.99099 D2 1.12509 0.00001 -0.00291 -0.00014 -0.00305 1.12204 D3 -2.93412 -0.00002 -0.00269 -0.00010 -0.00279 -2.93691 D4 -3.07818 0.00001 -0.00266 0.00000 -0.00266 -3.08084 D5 -0.96495 0.00002 -0.00279 -0.00007 -0.00286 -0.96781 D6 1.25902 -0.00001 -0.00257 -0.00003 -0.00260 1.25642 D7 1.09510 0.00000 -0.00249 -0.00009 -0.00258 1.09251 D8 -3.07486 0.00001 -0.00262 -0.00016 -0.00278 -3.07764 D9 -0.85088 -0.00002 -0.00240 -0.00012 -0.00252 -0.85340 D10 1.10970 0.00001 0.00056 0.00060 0.00116 1.11086 D11 -1.05096 0.00000 -0.00002 0.00054 0.00052 -1.05044 D12 -3.11639 0.00000 -0.00006 0.00070 0.00064 -3.11575 D13 -3.03395 0.00000 0.00053 0.00047 0.00100 -3.03295 D14 1.08858 0.00000 -0.00005 0.00041 0.00036 1.08894 D15 -0.97685 0.00000 -0.00009 0.00057 0.00048 -0.97638 D16 -1.12173 0.00000 0.00047 0.00041 0.00088 -1.12085 D17 3.00080 -0.00001 -0.00011 0.00035 0.00024 3.00104 D18 0.93537 -0.00001 -0.00015 0.00051 0.00036 0.93573 D19 -1.02651 0.00001 -0.00029 -0.00059 -0.00088 -1.02739 D20 -3.07579 0.00000 -0.00021 -0.00058 -0.00078 -3.07657 D21 1.21833 -0.00001 -0.00001 -0.00058 -0.00059 1.21774 D22 -0.44840 -0.00002 -0.00203 -0.00185 -0.00389 -0.45228 D23 2.94254 -0.00001 -0.00323 -0.00159 -0.00482 2.93772 D24 -2.60234 -0.00001 -0.00270 -0.00190 -0.00461 -2.60694 D25 0.78860 0.00000 -0.00390 -0.00164 -0.00554 0.78306 D26 1.65519 -0.00004 -0.00237 -0.00203 -0.00440 1.65079 D27 -1.23706 -0.00003 -0.00357 -0.00176 -0.00533 -1.24239 D28 -1.51504 0.00003 -0.00050 0.00005 -0.00045 -1.51549 D29 0.57229 0.00001 -0.00069 0.00014 -0.00055 0.57174 D30 2.63881 0.00004 -0.00069 0.00027 -0.00043 2.63838 D31 1.33261 -0.00002 -0.00906 -0.00605 -0.01511 1.31750 D32 -0.73108 -0.00002 -0.00870 -0.00578 -0.01448 -0.74556 D33 -2.85823 -0.00002 -0.00856 -0.00577 -0.01432 -2.87256 D34 -1.55809 -0.00001 -0.01022 -0.00574 -0.01595 -1.57405 D35 2.66140 -0.00001 -0.00985 -0.00547 -0.01532 2.64608 D36 0.53425 -0.00001 -0.00971 -0.00546 -0.01517 0.51908 D37 1.90641 0.00000 0.00092 -0.00065 0.00027 1.90668 D38 1.35264 0.00002 0.00053 0.00023 0.00076 1.35340 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.035681 0.001800 NO RMS Displacement 0.006475 0.001200 NO Predicted change in Energy=-6.515127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.069888 -2.743178 -0.247193 2 6 0 0.901640 -2.088407 0.006311 3 1 0 0.988068 -2.057118 1.091401 4 1 0 1.812676 -2.517390 -0.410848 5 6 0 0.670299 -0.700953 -0.561622 6 1 0 0.523726 -0.751982 -1.644005 7 6 0 -0.542618 0.012573 0.038091 8 1 0 -0.385538 0.183374 1.107613 9 6 0 -1.807424 -0.729063 -0.194373 10 1 0 -1.871780 -1.390086 -1.050209 11 6 0 -3.047182 -0.345403 0.519984 12 1 0 -3.477618 0.568161 0.092329 13 1 0 -2.847984 -0.129145 1.571817 14 1 0 -3.805881 -1.124614 0.459446 15 8 0 1.842869 0.114676 -0.489532 16 8 0 2.253087 0.229411 0.875065 17 1 0 3.055605 -0.301221 0.874492 18 8 0 -0.710366 1.301612 -0.576906 19 8 0 0.077106 2.268158 0.109237 20 1 0 0.961732 2.082037 -0.230940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088486 0.000000 3 H 1.762262 1.088976 0.000000 4 H 1.764957 1.089970 1.774424 0.000000 5 C 2.151753 1.516936 2.161630 2.151093 0.000000 6 H 2.474251 2.156941 3.066177 2.509728 1.093454 7 C 2.837379 2.549707 2.781381 3.485637 1.529687 8 H 3.256935 2.833846 2.628091 3.798947 2.164064 9 C 2.753861 3.037617 3.351376 4.043525 2.504949 10 H 2.499153 3.048892 3.634577 3.905741 2.678766 11 C 4.006746 4.346852 4.420377 5.403906 3.887924 12 H 4.864673 5.122758 5.275660 6.144999 4.386743 13 H 4.319253 4.511009 4.320090 5.599681 4.154135 14 H 4.259187 4.826488 4.924519 5.853667 4.610668 15 O 3.371873 2.446497 2.818993 2.633415 1.430164 16 O 3.855140 2.820181 2.622077 3.064710 2.331279 17 H 4.016944 2.930416 2.721201 2.847521 2.812809 18 O 4.132534 3.798807 4.116916 4.580185 2.432434 19 O 5.024002 4.435100 4.527970 5.117047 3.101218 20 H 4.906970 4.177619 4.345329 4.680940 2.817680 6 7 8 9 10 6 H 0.000000 7 C 2.133327 0.000000 8 H 3.045170 1.094406 0.000000 9 C 2.745218 1.484519 2.132948 0.000000 10 H 2.549161 2.217774 3.056287 1.083305 0.000000 11 C 4.195181 2.575502 2.776556 1.481385 2.222260 12 H 4.557235 2.987615 3.277166 2.134136 2.778280 13 H 4.700837 2.772564 2.525231 2.135906 3.068870 14 H 4.827925 3.481325 3.718831 2.139573 2.467849 15 O 1.955517 2.445273 2.742516 3.758145 4.046886 16 O 3.209289 2.926347 2.649253 4.306984 4.831560 17 H 3.599503 3.707458 3.482908 4.997456 5.400854 18 O 2.622772 1.438049 2.047822 2.339554 2.969536 19 O 3.520593 2.340253 2.357355 3.553444 4.304094 20 H 3.196915 2.572573 2.685477 3.946118 4.555835 11 12 13 14 15 11 C 0.000000 12 H 1.096706 0.000000 13 H 1.092154 1.752586 0.000000 14 H 1.089247 1.762958 1.773667 0.000000 15 O 5.014320 5.371386 5.129592 5.860442 0.000000 16 O 5.343159 5.793824 5.160906 6.222316 1.429534 17 H 6.113235 6.637063 5.947120 6.923167 1.871966 18 O 3.062114 2.939985 3.351640 4.067287 2.816995 19 O 4.093970 3.940347 4.054917 5.168282 2.848496 20 H 4.746341 4.701505 4.759538 5.787001 2.171125 16 17 18 19 20 16 O 0.000000 17 H 0.962084 0.000000 18 O 3.469854 4.342599 0.000000 19 O 3.078616 4.007341 1.423065 0.000000 20 H 2.514571 3.359494 1.877409 0.965881 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 0.103357 -2.742915 -0.239922 2 6 0 0.926804 -2.078971 0.016818 3 1 0 1.007325 -2.045144 1.102286 4 1 0 1.844468 -2.498881 -0.395009 5 6 0 0.683673 -0.694903 -0.554440 6 1 0 0.543207 -0.749104 -1.637479 7 6 0 -0.539807 0.006601 0.037953 8 1 0 -0.390039 0.180660 1.107999 9 6 0 -1.795464 -0.748768 -0.199829 10 1 0 -1.848410 -1.411717 -1.054957 11 6 0 -3.042872 -0.377224 0.507581 12 1 0 -3.480775 0.531078 0.076314 13 1 0 -2.851381 -0.157291 1.560082 14 1 0 -3.792941 -1.164536 0.444370 15 8 0 1.847140 0.133236 -0.477617 16 8 0 2.249108 0.254360 0.888881 17 1 0 3.057203 -0.267721 0.893236 18 8 0 -0.718062 1.292866 -0.579892 19 8 0 0.055579 2.268743 0.108772 20 1 0 0.943864 2.091516 -0.226586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0888111 1.2462504 0.8877750 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 507.7319704478 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 = 507.7202829363 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000394 0.000050 0.000431 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835948411 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000015446 -0.000000523 -0.000019749 2 6 0.000012240 0.000049371 0.000028997 3 1 -0.000015733 -0.000010940 0.000019635 4 1 0.000022969 -0.000018027 -0.000004390 5 6 -0.000055586 -0.000125833 -0.000077942 6 1 -0.000005194 -0.000012679 0.000025766 7 6 -0.000017937 0.000255641 -0.000008332 8 1 0.000010595 -0.000018329 0.000007046 9 6 -0.000013345 -0.000070423 0.000027656 10 1 -0.000007146 0.000018155 -0.000039706 11 6 0.000035579 -0.000012709 -0.000006700 12 1 -0.000000848 0.000026825 -0.000006812 13 1 -0.000000595 -0.000006839 0.000020025 14 1 -0.000013905 -0.000007010 -0.000006939 15 8 0.000078884 0.000096625 0.000124179 16 8 -0.000076393 0.000008575 -0.000132407 17 1 0.000064617 -0.000033889 0.000022447 18 8 -0.000099408 -0.000250304 -0.000054915 19 8 -0.000006229 0.000154927 0.000151357 20 1 0.000102879 -0.000042615 -0.000069215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255641 RMS 0.000071711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170246 RMS 0.000036433 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 4 5 6 7 8 9 10 11 12 13 14 DE= -1.14D-06 DEPred=-6.52D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 4.4429D-01 1.1919D-01 Trust test= 1.75D+00 RLast= 3.97D-02 DXMaxT set to 2.64D-01 ITU= 1 0 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00161 0.00408 0.00525 0.00743 Eigenvalues --- 0.01021 0.01268 0.01595 0.02714 0.04240 Eigenvalues --- 0.04777 0.04804 0.05629 0.05726 0.06144 Eigenvalues --- 0.07121 0.07294 0.07845 0.08891 0.15483 Eigenvalues --- 0.15953 0.15999 0.16006 0.16014 0.16035 Eigenvalues --- 0.16088 0.16558 0.18455 0.18652 0.19512 Eigenvalues --- 0.20527 0.21760 0.24347 0.26716 0.29533 Eigenvalues --- 0.30268 0.33021 0.33360 0.33633 0.33792 Eigenvalues --- 0.33912 0.34066 0.34221 0.34245 0.34333 Eigenvalues --- 0.34600 0.34767 0.35750 0.36725 0.39440 Eigenvalues --- 0.42173 0.48685 0.52897 0.64145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.00412512D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03446 -0.80971 -0.66719 0.35831 0.08412 Iteration 1 RMS(Cart)= 0.00927587 RMS(Int)= 0.00009432 Iteration 2 RMS(Cart)= 0.00009928 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00002 0.00004 -0.00001 0.00003 2.05697 R2 2.05787 0.00002 0.00005 0.00000 0.00005 2.05791 R3 2.05974 0.00003 0.00001 -0.00001 0.00000 2.05974 R4 2.86659 -0.00001 0.00008 -0.00007 0.00000 2.86660 R5 2.06633 -0.00002 0.00006 -0.00003 0.00003 2.06636 R6 2.89069 0.00004 -0.00001 0.00000 -0.00001 2.89068 R7 2.70262 0.00010 -0.00017 0.00005 -0.00012 2.70250 R8 2.06813 0.00001 -0.00008 -0.00004 -0.00012 2.06801 R9 2.80533 0.00003 -0.00021 0.00012 -0.00009 2.80524 R10 2.71752 -0.00014 0.00074 -0.00022 0.00052 2.71804 R11 2.04715 0.00002 0.00002 -0.00001 0.00000 2.04715 R12 2.79941 -0.00002 0.00005 -0.00004 0.00001 2.79942 R13 2.07247 0.00003 0.00004 -0.00001 0.00003 2.07251 R14 2.06387 0.00002 0.00024 0.00007 0.00031 2.06418 R15 2.05838 0.00002 -0.00015 -0.00009 -0.00024 2.05814 R16 2.70143 -0.00011 0.00024 -0.00018 0.00007 2.70149 R17 1.81808 0.00007 0.00005 -0.00001 0.00004 1.81811 R18 2.68920 0.00017 -0.00017 0.00012 -0.00005 2.68916 R19 1.82525 0.00013 0.00006 -0.00002 0.00003 1.82528 A1 1.88598 0.00000 -0.00009 0.00000 -0.00008 1.88590 A2 1.88894 0.00000 0.00022 -0.00002 0.00020 1.88914 A3 1.92460 -0.00003 -0.00009 -0.00010 -0.00019 1.92441 A4 1.90322 -0.00001 0.00003 0.00001 0.00005 1.90326 A5 1.93787 0.00002 -0.00015 0.00007 -0.00008 1.93778 A6 1.92214 0.00002 0.00008 0.00003 0.00012 1.92225 A7 1.92662 0.00000 -0.00009 0.00011 0.00002 1.92664 A8 1.98316 -0.00002 0.00013 -0.00008 0.00005 1.98321 A9 1.95812 0.00002 0.00008 -0.00010 -0.00001 1.95811 A10 1.87922 0.00002 -0.00014 0.00001 -0.00013 1.87909 A11 1.75831 0.00000 -0.00003 0.00005 0.00001 1.75832 A12 1.94370 -0.00002 0.00002 0.00003 0.00005 1.94375 A13 1.91997 -0.00002 0.00035 -0.00009 0.00026 1.92023 A14 1.96183 -0.00003 0.00015 -0.00014 0.00001 1.96183 A15 1.92085 0.00002 -0.00055 0.00010 -0.00045 1.92040 A16 1.93188 0.00002 0.00025 0.00003 0.00028 1.93216 A17 1.87003 0.00001 -0.00026 0.00017 -0.00009 1.86994 A18 1.85611 -0.00001 0.00001 -0.00005 -0.00004 1.85607 A19 2.07050 0.00000 -0.00031 -0.00010 -0.00040 2.07010 A20 2.10381 -0.00001 -0.00004 -0.00017 -0.00021 2.10360 A21 2.08206 0.00001 0.00036 0.00018 0.00055 2.08261 A22 1.93495 -0.00001 -0.00019 -0.00013 -0.00032 1.93463 A23 1.94235 0.00000 -0.00006 -0.00004 -0.00010 1.94225 A24 1.95072 0.00000 0.00025 0.00011 0.00036 1.95108 A25 1.85687 0.00000 -0.00031 -0.00011 -0.00042 1.85645 A26 1.87639 0.00000 0.00050 0.00025 0.00075 1.87714 A27 1.89887 0.00000 -0.00021 -0.00008 -0.00029 1.89858 A28 1.90621 0.00000 0.00004 -0.00006 -0.00003 1.90619 A29 1.76657 0.00004 -0.00014 0.00018 0.00004 1.76661 A30 1.91566 -0.00002 -0.00011 0.00004 -0.00007 1.91560 A31 1.77840 -0.00006 -0.00001 0.00000 -0.00001 1.77839 D1 -0.99099 0.00001 -0.00281 0.00067 -0.00214 -0.99313 D2 1.12204 0.00002 -0.00297 0.00071 -0.00226 1.11978 D3 -2.93691 -0.00001 -0.00276 0.00061 -0.00216 -2.93907 D4 -3.08084 0.00002 -0.00255 0.00069 -0.00185 -3.08270 D5 -0.96781 0.00002 -0.00271 0.00073 -0.00198 -0.96979 D6 1.25642 0.00000 -0.00250 0.00063 -0.00188 1.25455 D7 1.09251 0.00000 -0.00255 0.00061 -0.00193 1.09058 D8 -3.07764 0.00001 -0.00270 0.00065 -0.00206 -3.07969 D9 -0.85340 -0.00001 -0.00250 0.00054 -0.00196 -0.85536 D10 1.11086 -0.00001 0.00091 -0.00060 0.00032 1.11118 D11 -1.05044 -0.00001 0.00022 -0.00046 -0.00025 -1.05068 D12 -3.11575 0.00001 0.00048 -0.00038 0.00010 -3.11566 D13 -3.03295 -0.00001 0.00078 -0.00050 0.00028 -3.03267 D14 1.08894 -0.00001 0.00009 -0.00037 -0.00028 1.08865 D15 -0.97638 0.00001 0.00034 -0.00028 0.00006 -0.97632 D16 -1.12085 -0.00001 0.00068 -0.00043 0.00025 -1.12059 D17 3.00104 0.00000 -0.00002 -0.00029 -0.00031 3.00073 D18 0.93573 0.00001 0.00024 -0.00021 0.00003 0.93576 D19 -1.02739 0.00002 -0.00083 0.00096 0.00013 -1.02726 D20 -3.07657 0.00001 -0.00074 0.00085 0.00010 -3.07647 D21 1.21774 0.00000 -0.00057 0.00080 0.00023 1.21796 D22 -0.45228 -0.00004 -0.00574 -0.00223 -0.00797 -0.46026 D23 2.93772 -0.00002 -0.00585 -0.00190 -0.00775 2.92997 D24 -2.60694 -0.00001 -0.00650 -0.00203 -0.00853 -2.61547 D25 0.78306 0.00001 -0.00660 -0.00170 -0.00830 0.77476 D26 1.65079 -0.00003 -0.00632 -0.00222 -0.00855 1.64225 D27 -1.24239 -0.00001 -0.00643 -0.00189 -0.00832 -1.25071 D28 -1.51549 0.00001 -0.00016 0.00001 -0.00015 -1.51564 D29 0.57174 0.00001 -0.00020 0.00005 -0.00014 0.57159 D30 2.63838 0.00004 -0.00003 0.00015 0.00012 2.63850 D31 1.31750 -0.00002 -0.01454 -0.00596 -0.02049 1.29701 D32 -0.74556 -0.00002 -0.01399 -0.00571 -0.01970 -0.76526 D33 -2.87256 -0.00002 -0.01386 -0.00566 -0.01951 -2.89207 D34 -1.57405 0.00000 -0.01455 -0.00558 -0.02013 -1.59418 D35 2.64608 0.00000 -0.01400 -0.00534 -0.01934 2.62673 D36 0.51908 0.00000 -0.01387 -0.00528 -0.01915 0.49993 D37 1.90668 0.00000 0.00042 0.00041 0.00083 1.90751 D38 1.35340 0.00001 0.00149 -0.00067 0.00082 1.35422 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.052006 0.001800 NO RMS Displacement 0.009278 0.001200 NO Predicted change in Energy=-7.475976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067956 -2.742126 -0.241993 2 6 0 0.900733 -2.087830 0.009444 3 1 0 0.987852 -2.054191 1.094433 4 1 0 1.811037 -2.518725 -0.407341 5 6 0 0.670371 -0.701383 -0.561344 6 1 0 0.524947 -0.754388 -1.643805 7 6 0 -0.543085 0.013577 0.035553 8 1 0 -0.387379 0.186762 1.104828 9 6 0 -1.807807 -0.727981 -0.197315 10 1 0 -1.873447 -1.384586 -1.056449 11 6 0 -3.045915 -0.348677 0.522223 12 1 0 -3.466533 0.578038 0.113469 13 1 0 -2.847303 -0.156665 1.579030 14 1 0 -3.811379 -1.119445 0.443708 15 8 0 1.843030 0.114029 -0.489492 16 8 0 2.251856 0.231048 0.875365 17 1 0 3.054673 -0.299168 0.876419 18 8 0 -0.709358 1.301577 -0.582657 19 8 0 0.077559 2.269193 0.102561 20 1 0 0.962497 2.082384 -0.236479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088504 0.000000 3 H 1.762243 1.089001 0.000000 4 H 1.765100 1.089969 1.774472 0.000000 5 C 2.151632 1.516938 2.161592 2.151178 0.000000 6 H 2.474878 2.156969 3.066222 2.509134 1.093471 7 C 2.836248 2.549746 2.782204 3.485771 1.529683 8 H 3.255709 2.834231 2.629304 3.799914 2.164201 9 C 2.752683 3.037783 3.353081 4.043130 2.504913 10 H 2.505055 3.053974 3.641662 3.909352 2.680094 11 C 4.001102 4.343227 4.416727 5.400294 3.887069 12 H 4.862351 5.117684 5.266163 6.141167 4.382496 13 H 4.301101 4.498975 4.306258 5.587945 4.153547 14 H 4.260578 4.830151 4.932526 5.856093 4.612049 15 O 3.371909 2.446436 2.818036 2.634230 1.430101 16 O 3.854565 2.820026 2.620689 3.066090 2.331234 17 H 4.017384 2.930942 2.720181 2.849756 2.813155 18 O 4.131804 3.798823 4.117564 4.580157 2.432274 19 O 5.023159 4.435080 4.528144 5.117529 3.101051 20 H 4.906744 4.177916 4.345483 4.681818 2.817842 6 7 8 9 10 6 H 0.000000 7 C 2.133239 0.000000 8 H 3.045174 1.094342 0.000000 9 C 2.744954 1.484472 2.133060 0.000000 10 H 2.548417 2.217474 3.057556 1.083305 0.000000 11 C 4.196110 2.575312 2.773794 1.481391 2.222610 12 H 4.560185 2.978462 3.258386 2.133928 2.785413 13 H 4.702766 2.778619 2.528643 2.135967 3.066258 14 H 4.826459 3.483113 3.723846 2.139733 2.465027 15 O 1.955487 2.445263 2.742604 3.758053 4.047158 16 O 3.209285 2.926478 2.649561 4.307115 4.833249 17 H 3.599760 3.707928 3.483680 4.998050 5.403747 18 O 2.622315 1.438324 2.047947 2.339697 2.965645 19 O 3.520225 2.340404 2.357376 3.553530 4.301142 20 H 3.196762 2.573080 2.686011 3.946425 4.553549 11 12 13 14 15 11 C 0.000000 12 H 1.096723 0.000000 13 H 1.092316 1.752457 0.000000 14 H 1.089121 1.763357 1.773511 0.000000 15 O 5.013926 5.363798 5.133351 5.862139 0.000000 16 O 5.341082 5.779348 5.162062 6.226795 1.429569 17 H 6.111062 6.624026 5.945360 6.928404 1.872038 18 O 3.066528 2.934299 3.371968 4.066609 2.816671 19 O 4.097004 3.926921 4.076710 5.169438 2.848183 20 H 4.749005 4.690610 4.777446 5.788287 2.171123 16 17 18 19 20 16 O 0.000000 17 H 0.962105 0.000000 18 O 3.469964 4.342720 0.000000 19 O 3.078770 4.007311 1.423040 0.000000 20 H 2.515172 3.359692 1.877391 0.965899 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 0.097362 -2.741496 -0.241011 2 6 0 0.922850 -2.079907 0.015326 3 1 0 1.004263 -2.046772 1.100774 4 1 0 1.839123 -2.501950 -0.397416 5 6 0 0.682639 -0.694943 -0.555003 6 1 0 0.543089 -0.747978 -1.638235 7 6 0 -0.540268 0.008163 0.036667 8 1 0 -0.391472 0.181483 1.106903 9 6 0 -1.796970 -0.744661 -0.203355 10 1 0 -1.852322 -1.400808 -1.063562 11 6 0 -3.042063 -0.377570 0.510444 12 1 0 -3.469115 0.545746 0.100669 13 1 0 -2.850474 -0.185016 1.568448 14 1 0 -3.800035 -1.155218 0.427227 15 8 0 1.847408 0.131083 -0.476369 16 8 0 2.248355 0.250202 0.890642 17 1 0 3.055980 -0.272643 0.895084 18 8 0 -0.715257 1.295328 -0.580877 19 8 0 0.059348 2.269283 0.109369 20 1 0 0.947635 2.090990 -0.225474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0870291 1.2465239 0.8880429 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 507.7215329745 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 = 507.7098464632 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000672 0.000036 0.000674 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835949522 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000008533 -0.000004509 -0.000030622 2 6 -0.000013844 0.000054387 0.000040029 3 1 -0.000017645 -0.000011128 0.000002205 4 1 0.000019196 -0.000017064 0.000000253 5 6 -0.000067122 -0.000166180 -0.000068208 6 1 -0.000007643 -0.000017931 0.000033147 7 6 0.000018659 0.000380160 -0.000047384 8 1 0.000012822 -0.000037439 0.000015939 9 6 -0.000032981 -0.000087622 0.000006099 10 1 -0.000000217 0.000016414 -0.000030083 11 6 0.000033825 0.000006821 -0.000003854 12 1 0.000001298 0.000014075 -0.000007534 13 1 -0.000000398 -0.000005794 0.000010541 14 1 -0.000009592 -0.000007908 -0.000001221 15 8 0.000121229 0.000107639 0.000139329 16 8 -0.000065776 0.000015002 -0.000143659 17 1 0.000041763 -0.000026865 0.000011244 18 8 -0.000120528 -0.000333643 -0.000017802 19 8 0.000012510 0.000168883 0.000146912 20 1 0.000082978 -0.000047297 -0.000055334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380160 RMS 0.000088308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219514 RMS 0.000043892 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.11D-06 DEPred=-7.48D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 4.4429D-01 1.5830D-01 Trust test= 1.49D+00 RLast= 5.28D-02 DXMaxT set to 2.64D-01 ITU= 1 1 0 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00032 0.00142 0.00420 0.00507 0.00747 Eigenvalues --- 0.01010 0.01219 0.01601 0.02709 0.04206 Eigenvalues --- 0.04779 0.04848 0.05629 0.05734 0.06150 Eigenvalues --- 0.07118 0.07297 0.07848 0.08818 0.15483 Eigenvalues --- 0.15945 0.16000 0.16005 0.16012 0.16039 Eigenvalues --- 0.16079 0.16553 0.18336 0.18672 0.19555 Eigenvalues --- 0.20529 0.21801 0.24478 0.26856 0.29566 Eigenvalues --- 0.30276 0.33111 0.33349 0.33636 0.33784 Eigenvalues --- 0.33913 0.34066 0.34218 0.34235 0.34376 Eigenvalues --- 0.34567 0.34791 0.35669 0.36833 0.39566 Eigenvalues --- 0.42266 0.50687 0.53160 0.61900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.51707982D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11656 -1.32895 -0.96660 1.39011 -0.21112 Iteration 1 RMS(Cart)= 0.00684546 RMS(Int)= 0.00004239 Iteration 2 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00002 0.00008 -0.00001 0.00007 2.05704 R2 2.05791 0.00000 0.00005 -0.00004 0.00001 2.05792 R3 2.05974 0.00002 0.00005 0.00001 0.00005 2.05980 R4 2.86660 -0.00002 -0.00006 0.00002 -0.00004 2.86656 R5 2.06636 -0.00003 -0.00003 -0.00002 -0.00006 2.06631 R6 2.89068 0.00004 0.00009 0.00008 0.00017 2.89086 R7 2.70250 0.00013 0.00022 0.00009 0.00031 2.70281 R8 2.06801 0.00001 -0.00006 0.00001 -0.00005 2.06795 R9 2.80524 0.00004 0.00014 0.00007 0.00021 2.80545 R10 2.71804 -0.00022 -0.00016 -0.00026 -0.00042 2.71762 R11 2.04715 0.00001 0.00009 -0.00004 0.00005 2.04720 R12 2.79942 -0.00002 -0.00001 0.00000 -0.00001 2.79941 R13 2.07251 0.00001 0.00009 -0.00003 0.00005 2.07256 R14 2.06418 0.00001 0.00015 0.00004 0.00019 2.06437 R15 2.05814 0.00001 -0.00005 -0.00005 -0.00010 2.05804 R16 2.70149 -0.00013 -0.00031 0.00000 -0.00031 2.70119 R17 1.81811 0.00005 0.00012 -0.00004 0.00008 1.81819 R18 2.68916 0.00018 0.00050 -0.00008 0.00042 2.68957 R19 1.82528 0.00010 0.00017 -0.00001 0.00016 1.82544 A1 1.88590 0.00001 -0.00005 0.00005 0.00000 1.88590 A2 1.88914 0.00000 0.00005 -0.00008 -0.00003 1.88912 A3 1.92441 -0.00003 -0.00035 -0.00002 -0.00038 1.92403 A4 1.90326 -0.00001 0.00008 -0.00004 0.00004 1.90330 A5 1.93778 0.00002 0.00013 0.00003 0.00016 1.93794 A6 1.92225 0.00002 0.00014 0.00005 0.00019 1.92245 A7 1.92664 0.00000 0.00005 -0.00013 -0.00008 1.92656 A8 1.98321 -0.00004 -0.00025 -0.00001 -0.00026 1.98295 A9 1.95811 0.00004 0.00015 0.00012 0.00027 1.95838 A10 1.87909 0.00003 0.00006 0.00000 0.00007 1.87916 A11 1.75832 -0.00001 0.00007 0.00000 0.00008 1.75840 A12 1.94375 -0.00001 -0.00004 0.00001 -0.00003 1.94372 A13 1.92023 -0.00002 -0.00003 -0.00005 -0.00008 1.92015 A14 1.96183 -0.00006 -0.00039 -0.00012 -0.00052 1.96132 A15 1.92040 0.00006 -0.00004 0.00030 0.00026 1.92066 A16 1.93216 0.00003 0.00025 -0.00016 0.00009 1.93225 A17 1.86994 0.00001 0.00037 0.00013 0.00049 1.87043 A18 1.85607 -0.00002 -0.00012 -0.00007 -0.00019 1.85588 A19 2.07010 0.00000 -0.00051 -0.00002 -0.00053 2.06956 A20 2.10360 -0.00002 -0.00008 -0.00012 -0.00020 2.10340 A21 2.08261 0.00002 0.00010 0.00025 0.00034 2.08295 A22 1.93463 -0.00001 -0.00024 -0.00005 -0.00029 1.93435 A23 1.94225 0.00000 0.00005 -0.00006 -0.00001 1.94224 A24 1.95108 0.00000 0.00018 0.00008 0.00026 1.95134 A25 1.85645 0.00000 -0.00009 -0.00006 -0.00015 1.85630 A26 1.87714 0.00000 0.00025 0.00019 0.00044 1.87758 A27 1.89858 0.00000 -0.00014 -0.00010 -0.00024 1.89833 A28 1.90619 0.00002 -0.00005 0.00015 0.00010 1.90629 A29 1.76661 0.00002 0.00012 0.00011 0.00023 1.76685 A30 1.91560 -0.00002 -0.00008 -0.00003 -0.00012 1.91548 A31 1.77839 -0.00006 -0.00009 -0.00031 -0.00040 1.77799 D1 -0.99313 0.00002 0.00069 0.00104 0.00173 -0.99140 D2 1.11978 0.00002 0.00063 0.00094 0.00157 1.12135 D3 -2.93907 0.00000 0.00049 0.00104 0.00153 -2.93753 D4 -3.08270 0.00002 0.00090 0.00096 0.00187 -3.08083 D5 -0.96979 0.00002 0.00084 0.00086 0.00171 -0.96808 D6 1.25455 0.00001 0.00070 0.00097 0.00167 1.25622 D7 1.09058 0.00001 0.00062 0.00096 0.00158 1.09216 D8 -3.07969 0.00001 0.00056 0.00086 0.00142 -3.07827 D9 -0.85536 -0.00001 0.00042 0.00096 0.00138 -0.85398 D10 1.11118 -0.00001 0.00009 0.00022 0.00031 1.11148 D11 -1.05068 0.00001 0.00006 0.00056 0.00062 -1.05006 D12 -3.11566 0.00003 0.00049 0.00052 0.00101 -3.11464 D13 -3.03267 -0.00002 0.00003 0.00005 0.00007 -3.03260 D14 1.08865 -0.00001 0.00000 0.00039 0.00039 1.08904 D15 -0.97632 0.00001 0.00043 0.00035 0.00078 -0.97553 D16 -1.12059 -0.00002 0.00013 0.00006 0.00018 -1.12041 D17 3.00073 -0.00001 0.00010 0.00040 0.00050 3.00123 D18 0.93576 0.00002 0.00053 0.00036 0.00089 0.93665 D19 -1.02726 0.00002 0.00088 -0.00084 0.00004 -1.02723 D20 -3.07647 0.00001 0.00072 -0.00074 -0.00002 -3.07649 D21 1.21796 -0.00002 0.00063 -0.00075 -0.00013 1.21783 D22 -0.46026 -0.00004 -0.00810 -0.00058 -0.00868 -0.46893 D23 2.92997 -0.00003 -0.00586 -0.00110 -0.00696 2.92301 D24 -2.61547 0.00001 -0.00796 -0.00030 -0.00826 -2.62373 D25 0.77476 0.00002 -0.00573 -0.00082 -0.00655 0.76821 D26 1.64225 -0.00001 -0.00846 -0.00032 -0.00878 1.63347 D27 -1.25071 0.00000 -0.00622 -0.00084 -0.00707 -1.25777 D28 -1.51564 -0.00001 0.00116 -0.00007 0.00109 -1.51455 D29 0.57159 0.00001 0.00131 0.00011 0.00142 0.57302 D30 2.63850 0.00004 0.00173 -0.00005 0.00168 2.64018 D31 1.29701 -0.00001 -0.00917 -0.00369 -0.01287 1.28414 D32 -0.76526 -0.00001 -0.00893 -0.00354 -0.01248 -0.77774 D33 -2.89207 -0.00001 -0.00891 -0.00343 -0.01233 -2.90441 D34 -1.59418 0.00000 -0.00684 -0.00418 -0.01102 -1.60519 D35 2.62673 0.00000 -0.00660 -0.00403 -0.01063 2.61611 D36 0.49993 0.00000 -0.00657 -0.00391 -0.01048 0.48944 D37 1.90751 0.00000 -0.00014 -0.00173 -0.00187 1.90564 D38 1.35422 0.00000 -0.00051 -0.00020 -0.00071 1.35351 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.037553 0.001800 NO RMS Displacement 0.006847 0.001200 NO Predicted change in Energy=-5.861995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.066723 -2.741170 -0.241489 2 6 0 0.899163 -2.087048 0.011671 3 1 0 0.983288 -2.052455 1.096870 4 1 0 1.810401 -2.518807 -0.402243 5 6 0 0.670588 -0.701189 -0.561201 6 1 0 0.526301 -0.755600 -1.643714 7 6 0 -0.543185 0.015220 0.033547 8 1 0 -0.388365 0.189778 1.102698 9 6 0 -1.807676 -0.726878 -0.199543 10 1 0 -1.874622 -1.378451 -1.062433 11 6 0 -3.044355 -0.351973 0.524734 12 1 0 -3.459574 0.583021 0.129457 13 1 0 -2.845480 -0.176538 1.584472 14 1 0 -3.813720 -1.117499 0.434680 15 8 0 1.843726 0.113799 -0.489089 16 8 0 2.251110 0.232511 0.875883 17 1 0 3.052767 -0.299522 0.879163 18 8 0 -0.709077 1.301908 -0.586980 19 8 0 0.078781 2.270496 0.096240 20 1 0 0.963508 2.081841 -0.242564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088541 0.000000 3 H 1.762278 1.089004 0.000000 4 H 1.765135 1.089998 1.774525 0.000000 5 C 2.151370 1.516916 2.161689 2.151319 0.000000 6 H 2.473851 2.156868 3.066182 2.509793 1.093442 7 C 2.836427 2.549584 2.781376 3.485767 1.529775 8 H 3.256440 2.834079 2.628512 3.799453 2.164200 9 C 2.751818 3.036717 3.350719 4.042595 2.504646 10 H 2.509935 3.057727 3.644794 3.913522 2.681047 11 C 3.996770 4.338785 4.409182 5.396583 3.886130 12 H 4.860310 5.112898 5.255534 6.138133 4.380005 13 H 4.288636 4.488441 4.291420 5.577677 4.152337 14 H 4.260440 4.830137 4.931929 5.856179 4.612387 15 O 3.371927 2.446771 2.819269 2.634249 1.430265 16 O 3.855236 2.820457 2.622456 3.065547 2.331320 17 H 4.016711 2.930154 2.720829 2.847929 2.812607 18 O 4.131308 3.798663 4.117183 4.580366 2.432393 19 O 5.023047 4.434904 4.528499 5.117071 3.100544 20 H 4.905676 4.177130 4.345903 4.680671 2.816484 6 7 8 9 10 6 H 0.000000 7 C 2.133346 0.000000 8 H 3.045181 1.094314 0.000000 9 C 2.744796 1.484580 2.133198 0.000000 10 H 2.547599 2.217254 3.058773 1.083332 0.000000 11 C 4.196983 2.575256 2.771609 1.481386 2.222843 12 H 4.563249 2.972696 3.245637 2.133739 2.789274 13 H 4.703765 2.782571 2.530555 2.136029 3.064844 14 H 4.825606 3.484302 3.726698 2.139868 2.463645 15 O 1.955664 2.445446 2.742587 3.758100 4.047424 16 O 3.209313 2.926572 2.649546 4.307053 4.834659 17 H 3.599436 3.707425 3.482925 4.997014 5.404909 18 O 2.622248 1.438103 2.048097 2.339445 2.961228 19 O 3.519229 2.340308 2.358086 3.553936 4.298036 20 H 3.194595 2.572408 2.686483 3.945911 4.549811 11 12 13 14 15 11 C 0.000000 12 H 1.096751 0.000000 13 H 1.092416 1.752458 0.000000 14 H 1.089066 1.763618 1.773392 0.000000 15 O 5.013792 5.359828 5.135426 5.863117 0.000000 16 O 5.339182 5.769915 5.161845 6.228912 1.429406 17 H 6.107640 6.614493 5.941540 6.929307 1.872092 18 O 3.069976 2.931777 3.386034 4.066464 2.817443 19 O 4.100600 3.920284 4.093178 5.171519 2.847628 20 H 4.751332 4.684924 4.790274 5.789330 2.169964 16 17 18 19 20 16 O 0.000000 17 H 0.962146 0.000000 18 O 3.470775 4.343457 0.000000 19 O 3.079000 4.007812 1.423261 0.000000 20 H 2.515723 3.360679 1.877354 0.965982 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 0.091558 -2.740419 -0.246286 2 6 0 0.917779 -2.080958 0.013314 3 1 0 0.996322 -2.049659 1.099031 4 1 0 1.834271 -2.504330 -0.397650 5 6 0 0.681542 -0.694798 -0.555709 6 1 0 0.542977 -0.746377 -1.639108 7 6 0 -0.540511 0.010279 0.035614 8 1 0 -0.392255 0.182129 1.106132 9 6 0 -1.798199 -0.740487 -0.206359 10 1 0 -1.855988 -1.389419 -1.071898 11 6 0 -3.041210 -0.377543 0.513154 12 1 0 -3.461544 0.555716 0.119188 13 1 0 -2.848862 -0.204450 1.574481 14 1 0 -3.804315 -1.148520 0.416569 15 8 0 1.848118 0.128749 -0.474900 16 8 0 2.247900 0.245589 0.892478 17 1 0 3.053531 -0.280390 0.897802 18 8 0 -0.713084 1.297916 -0.581110 19 8 0 0.064072 2.269941 0.109448 20 1 0 0.951850 2.089191 -0.225667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0853475 1.2468248 0.8882880 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 507.7133493628 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 = 507.7016616147 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000647 0.000036 0.000762 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835950466 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000007182 0.000000030 -0.000014868 2 6 -0.000005977 0.000037695 0.000027133 3 1 -0.000008665 -0.000007634 0.000004027 4 1 0.000007258 -0.000003327 0.000002012 5 6 -0.000045625 -0.000080941 -0.000022786 6 1 -0.000002505 -0.000004421 0.000016220 7 6 0.000024453 0.000230959 -0.000045971 8 1 0.000007695 -0.000026670 0.000008447 9 6 -0.000031778 -0.000050343 -0.000008360 10 1 0.000000096 0.000009654 -0.000005921 11 6 0.000013877 0.000009036 -0.000003973 12 1 0.000001732 -0.000000028 -0.000001272 13 1 0.000001634 -0.000001695 -0.000000624 14 1 -0.000000095 -0.000001149 0.000000488 15 8 0.000065693 0.000042061 0.000061147 16 8 -0.000037678 -0.000012109 -0.000072823 17 1 0.000013249 -0.000005795 -0.000001042 18 8 -0.000074940 -0.000211459 0.000012253 19 8 0.000033455 0.000081594 0.000052381 20 1 0.000030940 -0.000005459 -0.000006468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230959 RMS 0.000050332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146017 RMS 0.000024644 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.43D-07 DEPred=-5.86D-08 R= 1.61D+01 Trust test= 1.61D+01 RLast= 3.49D-02 DXMaxT set to 2.64D-01 ITU= 0 1 1 0 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00152 0.00391 0.00455 0.00752 Eigenvalues --- 0.00980 0.01145 0.01613 0.02735 0.04101 Eigenvalues --- 0.04777 0.04798 0.05631 0.05718 0.05991 Eigenvalues --- 0.07116 0.07299 0.07834 0.08735 0.15454 Eigenvalues --- 0.15938 0.15995 0.16001 0.16007 0.16042 Eigenvalues --- 0.16057 0.16638 0.17697 0.18544 0.19573 Eigenvalues --- 0.20589 0.21760 0.24212 0.26881 0.29198 Eigenvalues --- 0.30302 0.32886 0.33369 0.33590 0.33755 Eigenvalues --- 0.33914 0.34066 0.34198 0.34283 0.34366 Eigenvalues --- 0.34417 0.34822 0.34887 0.36749 0.39093 Eigenvalues --- 0.40319 0.43521 0.52363 0.53642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09035935D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36592 0.07096 -1.32595 0.85231 0.03676 Iteration 1 RMS(Cart)= 0.00162572 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 0.00002 -0.00001 0.00001 2.05706 R2 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R3 2.05980 0.00001 0.00004 -0.00001 0.00003 2.05983 R4 2.86656 -0.00002 -0.00007 -0.00001 -0.00008 2.86648 R5 2.06631 -0.00002 -0.00007 0.00001 -0.00006 2.06625 R6 2.89086 0.00001 0.00013 -0.00004 0.00009 2.89094 R7 2.70281 0.00005 0.00027 -0.00003 0.00024 2.70305 R8 2.06795 0.00001 0.00000 0.00003 0.00002 2.06798 R9 2.80545 0.00003 0.00020 0.00005 0.00025 2.80570 R10 2.71762 -0.00015 -0.00057 -0.00015 -0.00072 2.71690 R11 2.04720 0.00000 0.00004 -0.00002 0.00002 2.04722 R12 2.79941 -0.00002 -0.00004 0.00001 -0.00003 2.79938 R13 2.07256 0.00000 0.00003 -0.00002 0.00001 2.07257 R14 2.06437 0.00000 -0.00001 0.00002 0.00001 2.06438 R15 2.05804 0.00000 0.00003 -0.00002 0.00000 2.05804 R16 2.70119 -0.00008 -0.00030 -0.00003 -0.00034 2.70085 R17 1.81819 0.00001 0.00004 -0.00001 0.00004 1.81823 R18 2.68957 0.00011 0.00041 0.00005 0.00046 2.69003 R19 1.82544 0.00003 0.00010 -0.00002 0.00009 1.82553 A1 1.88590 0.00000 0.00002 0.00003 0.00006 1.88596 A2 1.88912 0.00000 -0.00011 -0.00003 -0.00014 1.88898 A3 1.92403 -0.00001 -0.00023 0.00006 -0.00017 1.92386 A4 1.90330 0.00000 0.00002 -0.00002 0.00001 1.90331 A5 1.93794 0.00001 0.00018 0.00004 0.00022 1.93816 A6 1.92245 0.00000 0.00010 -0.00008 0.00002 1.92247 A7 1.92656 0.00001 0.00006 0.00002 0.00009 1.92665 A8 1.98295 -0.00002 -0.00020 -0.00002 -0.00022 1.98273 A9 1.95838 0.00000 0.00002 0.00001 0.00003 1.95841 A10 1.87916 0.00001 0.00012 0.00005 0.00017 1.87933 A11 1.75840 0.00000 0.00008 -0.00006 0.00002 1.75842 A12 1.94372 0.00001 -0.00004 0.00000 -0.00004 1.94368 A13 1.92015 -0.00001 -0.00022 0.00000 -0.00022 1.91993 A14 1.96132 -0.00003 -0.00038 -0.00005 -0.00043 1.96089 A15 1.92066 0.00004 0.00041 0.00000 0.00042 1.92108 A16 1.93225 0.00002 -0.00002 -0.00004 -0.00006 1.93219 A17 1.87043 0.00001 0.00043 0.00006 0.00049 1.87092 A18 1.85588 -0.00002 -0.00018 0.00004 -0.00014 1.85574 A19 2.06956 0.00000 -0.00023 0.00005 -0.00018 2.06938 A20 2.10340 -0.00002 -0.00007 -0.00006 -0.00013 2.10328 A21 2.08295 0.00001 -0.00006 0.00013 0.00006 2.08301 A22 1.93435 0.00000 -0.00008 0.00002 -0.00006 1.93428 A23 1.94224 0.00000 0.00004 -0.00005 -0.00001 1.94223 A24 1.95134 0.00000 0.00001 0.00004 0.00005 1.95139 A25 1.85630 0.00000 0.00009 -0.00005 0.00004 1.85634 A26 1.87758 0.00000 -0.00004 0.00008 0.00004 1.87762 A27 1.89833 0.00000 -0.00002 -0.00003 -0.00005 1.89828 A28 1.90629 -0.00002 -0.00001 -0.00011 -0.00012 1.90617 A29 1.76685 0.00000 0.00027 -0.00019 0.00007 1.76692 A30 1.91548 0.00001 -0.00003 0.00003 0.00000 1.91549 A31 1.77799 0.00001 -0.00032 0.00032 0.00000 1.77800 D1 -0.99140 0.00001 0.00232 0.00049 0.00281 -0.98859 D2 1.12135 0.00001 0.00239 0.00055 0.00294 1.12429 D3 -2.93753 0.00001 0.00218 0.00054 0.00272 -2.93482 D4 -3.08083 0.00001 0.00233 0.00039 0.00271 -3.07812 D5 -0.96808 0.00001 0.00239 0.00045 0.00284 -0.96524 D6 1.25622 0.00001 0.00218 0.00044 0.00262 1.25884 D7 1.09216 0.00000 0.00211 0.00044 0.00255 1.09470 D8 -3.07827 0.00000 0.00217 0.00050 0.00267 -3.07560 D9 -0.85398 0.00000 0.00197 0.00048 0.00245 -0.85153 D10 1.11148 -0.00002 -0.00079 -0.00002 -0.00080 1.11068 D11 -1.05006 -0.00001 -0.00033 0.00008 -0.00026 -1.05032 D12 -3.11464 0.00001 -0.00014 0.00006 -0.00008 -3.11472 D13 -3.03260 -0.00001 -0.00075 0.00003 -0.00071 -3.03331 D14 1.08904 0.00000 -0.00029 0.00013 -0.00017 1.08888 D15 -0.97553 0.00001 -0.00010 0.00011 0.00001 -0.97553 D16 -1.12041 -0.00001 -0.00061 -0.00001 -0.00062 -1.12103 D17 3.00123 0.00000 -0.00016 0.00008 -0.00007 3.00116 D18 0.93665 0.00001 0.00003 0.00007 0.00010 0.93675 D19 -1.02723 0.00001 0.00087 0.00007 0.00094 -1.02628 D20 -3.07649 0.00001 0.00075 0.00007 0.00081 -3.07568 D21 1.21783 0.00000 0.00059 0.00004 0.00063 1.21846 D22 -0.46893 -0.00002 -0.00322 0.00053 -0.00269 -0.47162 D23 2.92301 -0.00001 -0.00160 0.00001 -0.00159 2.92142 D24 -2.62373 0.00001 -0.00265 0.00060 -0.00205 -2.62578 D25 0.76821 0.00001 -0.00103 0.00008 -0.00095 0.76726 D26 1.63347 0.00000 -0.00305 0.00053 -0.00252 1.63095 D27 -1.25777 0.00001 -0.00143 0.00001 -0.00142 -1.25919 D28 -1.51455 -0.00001 0.00077 -0.00001 0.00076 -1.51380 D29 0.57302 0.00000 0.00100 0.00003 0.00103 0.57404 D30 2.64018 0.00001 0.00110 0.00003 0.00113 2.64131 D31 1.28414 0.00000 0.00014 -0.00151 -0.00137 1.28277 D32 -0.77774 0.00000 0.00005 -0.00142 -0.00137 -0.77911 D33 -2.90441 0.00000 0.00004 -0.00137 -0.00133 -2.90574 D34 -1.60519 0.00000 0.00180 -0.00203 -0.00023 -1.60542 D35 2.61611 0.00000 0.00171 -0.00194 -0.00023 2.61588 D36 0.48944 0.00000 0.00170 -0.00189 -0.00019 0.48925 D37 1.90564 0.00000 -0.00060 0.00074 0.00014 1.90579 D38 1.35351 -0.00001 -0.00061 -0.00036 -0.00097 1.35254 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006518 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-1.745482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067297 -2.741286 -0.242954 2 6 0 0.898591 -2.086581 0.012480 3 1 0 0.979839 -2.051972 1.097899 4 1 0 1.811182 -2.517793 -0.399062 5 6 0 0.670463 -0.701036 -0.561220 6 1 0 0.526346 -0.755941 -1.643701 7 6 0 -0.543234 0.015840 0.033241 8 1 0 -0.388495 0.190048 1.102473 9 6 0 -1.807668 -0.726546 -0.200096 10 1 0 -1.874968 -1.376318 -1.064326 11 6 0 -3.044029 -0.352809 0.525294 12 1 0 -3.458931 0.583236 0.132171 13 1 0 -2.844843 -0.179842 1.585384 14 1 0 -3.813724 -1.117830 0.433746 15 8 0 1.843834 0.113853 -0.489273 16 8 0 2.251440 0.232126 0.875483 17 1 0 3.053118 -0.299913 0.878508 18 8 0 -0.709340 1.302065 -0.587305 19 8 0 0.079422 2.270832 0.095123 20 1 0 0.964004 2.081311 -0.243706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088547 0.000000 3 H 1.762321 1.089006 0.000000 4 H 1.765065 1.090015 1.774546 0.000000 5 C 2.151215 1.516875 2.161810 2.151312 0.000000 6 H 2.472734 2.156874 3.066223 2.510787 1.093411 7 C 2.837389 2.549405 2.780125 3.485607 1.529822 8 H 3.257397 2.833322 2.626597 3.798103 2.164092 9 C 2.752546 3.036236 3.348395 4.042800 2.504435 10 H 2.512007 3.058858 3.644400 3.915768 2.681108 11 C 3.996921 4.337419 4.405286 5.395801 3.885772 12 H 4.860808 5.111776 5.251632 6.137808 4.379731 13 H 4.287701 4.485865 4.286106 5.575178 4.151739 14 H 4.260969 4.829271 4.928689 5.856026 4.612115 15 O 3.371732 2.446865 2.820709 2.633394 1.430391 16 O 3.855199 2.819818 2.623651 3.062735 2.331179 17 H 4.016604 2.929876 2.723294 2.844922 2.812607 18 O 4.131638 3.798435 4.116164 4.580370 2.432478 19 O 5.023522 4.434514 4.528018 5.116067 3.100341 20 H 4.905255 4.176270 4.345593 4.679060 2.815747 6 7 8 9 10 6 H 0.000000 7 C 2.133490 0.000000 8 H 3.045209 1.094326 0.000000 9 C 2.744537 1.484714 2.133280 0.000000 10 H 2.546931 2.217267 3.059104 1.083340 0.000000 11 C 4.196979 2.575266 2.771225 1.481370 2.222873 12 H 4.563940 2.972039 3.244019 2.133682 2.789336 13 H 4.703595 2.782957 2.530547 2.136014 3.064829 14 H 4.825242 3.484497 3.726920 2.139888 2.463699 15 O 1.955765 2.445551 2.742764 3.758106 4.047318 16 O 3.209129 2.926834 2.650010 4.307236 4.834997 17 H 3.599176 3.707819 3.483521 4.997264 5.405486 18 O 2.622648 1.437722 2.048139 2.339128 2.959726 19 O 3.519177 2.340197 2.358678 3.554228 4.297170 20 H 3.193982 2.571893 2.686694 3.945646 4.548448 11 12 13 14 15 11 C 0.000000 12 H 1.096754 0.000000 13 H 1.092421 1.752490 0.000000 14 H 1.089067 1.763647 1.773364 0.000000 15 O 5.013814 5.359648 5.135578 5.863188 0.000000 16 O 5.339174 5.769240 5.161955 6.229264 1.429227 17 H 6.107598 6.613906 5.941383 6.929669 1.872002 18 O 3.070384 2.931657 3.387773 4.066404 2.817828 19 O 4.101766 3.920369 4.096097 5.172454 2.847320 20 H 4.751908 4.684855 4.792254 5.789657 2.169169 16 17 18 19 20 16 O 0.000000 17 H 0.962165 0.000000 18 O 3.471417 4.344080 0.000000 19 O 3.079439 4.008153 1.423503 0.000000 20 H 2.515862 3.360653 1.877595 0.966027 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 0.091105 -2.740487 -0.249110 2 6 0 0.916395 -2.080905 0.013156 3 1 0 0.992034 -2.050244 1.099099 4 1 0 1.834085 -2.503834 -0.395631 5 6 0 0.681133 -0.694650 -0.555932 6 1 0 0.542759 -0.746069 -1.639333 7 6 0 -0.540611 0.011009 0.035457 8 1 0 -0.392409 0.181859 1.106156 9 6 0 -1.798502 -0.739452 -0.207225 10 1 0 -1.856857 -1.386079 -1.074459 11 6 0 -3.041086 -0.377630 0.513558 12 1 0 -3.460769 0.557046 0.122257 13 1 0 -2.848384 -0.207664 1.575331 14 1 0 -3.804793 -1.147766 0.415025 15 8 0 1.848239 0.128332 -0.474789 16 8 0 2.248243 0.243830 0.892452 17 1 0 3.053705 -0.282449 0.897255 18 8 0 -0.712906 1.298588 -0.580578 19 8 0 0.065485 2.270134 0.109761 20 1 0 0.953069 2.088382 -0.225454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0853370 1.2468263 0.8883123 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 507.7170913144 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 = 507.7054026684 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-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-p290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 -0.000006 0.000196 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835950742 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000004075 -0.000000566 -0.000002089 2 6 -0.000006778 -0.000000851 0.000005776 3 1 0.000000549 0.000000042 -0.000003448 4 1 0.000001444 0.000000570 0.000002210 5 6 0.000001391 -0.000004567 0.000003311 6 1 -0.000005594 -0.000002878 0.000001443 7 6 0.000009701 0.000033084 -0.000016984 8 1 -0.000000956 -0.000004407 0.000000215 9 6 -0.000009422 -0.000007835 0.000001478 10 1 0.000001114 0.000001741 0.000002598 11 6 0.000000611 -0.000004040 -0.000000678 12 1 -0.000001019 0.000000616 0.000000905 13 1 0.000001162 0.000001486 -0.000001512 14 1 0.000001677 0.000002515 -0.000001234 15 8 -0.000002592 -0.000003973 -0.000018730 16 8 0.000014078 0.000000548 0.000016774 17 1 -0.000005653 0.000004112 0.000001607 18 8 0.000008684 -0.000013498 0.000013014 19 8 -0.000004384 0.000004933 0.000000821 20 1 -0.000008087 -0.000007035 -0.000005477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033084 RMS 0.000007543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020888 RMS 0.000004656 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.77D-07 DEPred=-1.75D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.02D-02 DXMaxT set to 2.64D-01 ITU= 0 0 1 1 0 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00035 0.00182 0.00296 0.00448 0.00762 Eigenvalues --- 0.00983 0.01155 0.01607 0.02721 0.04174 Eigenvalues --- 0.04678 0.04790 0.05622 0.05673 0.05947 Eigenvalues --- 0.07117 0.07301 0.07829 0.08772 0.15437 Eigenvalues --- 0.15919 0.15969 0.16001 0.16005 0.16048 Eigenvalues --- 0.16064 0.16698 0.17225 0.18478 0.19550 Eigenvalues --- 0.20594 0.21683 0.23575 0.26408 0.28797 Eigenvalues --- 0.30273 0.31110 0.33361 0.33533 0.33753 Eigenvalues --- 0.33913 0.33971 0.34074 0.34244 0.34312 Eigenvalues --- 0.34439 0.34798 0.35052 0.36289 0.38290 Eigenvalues --- 0.40682 0.43333 0.52494 0.54116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.87616761D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89070 0.24214 -0.09666 -0.18217 0.14599 Iteration 1 RMS(Cart)= 0.00035989 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 0.00000 0.00001 -0.00001 0.00000 2.05705 R2 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05791 R3 2.05983 0.00000 0.00001 0.00000 0.00000 2.05983 R4 2.86648 0.00000 -0.00001 0.00000 0.00000 2.86647 R5 2.06625 0.00000 -0.00001 0.00000 -0.00001 2.06624 R6 2.89094 0.00000 0.00002 -0.00001 0.00001 2.89095 R7 2.70305 0.00000 0.00004 -0.00001 0.00003 2.70308 R8 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R9 2.80570 0.00001 0.00002 0.00002 0.00004 2.80575 R10 2.71690 -0.00002 -0.00006 -0.00004 -0.00010 2.71680 R11 2.04722 0.00000 0.00001 -0.00002 -0.00001 2.04721 R12 2.79938 0.00000 0.00000 -0.00001 -0.00001 2.79937 R13 2.07257 0.00000 0.00001 0.00000 0.00000 2.07257 R14 2.06438 0.00000 0.00000 0.00001 0.00001 2.06438 R15 2.05804 0.00000 0.00000 -0.00002 -0.00001 2.05803 R16 2.70085 0.00002 -0.00004 0.00006 0.00003 2.70088 R17 1.81823 -0.00001 0.00001 -0.00001 -0.00001 1.81822 R18 2.69003 -0.00001 0.00005 -0.00003 0.00001 2.69004 R19 1.82553 0.00000 0.00002 -0.00002 0.00000 1.82553 A1 1.88596 0.00000 0.00000 0.00002 0.00003 1.88599 A2 1.88898 0.00000 -0.00001 -0.00001 -0.00002 1.88895 A3 1.92386 0.00000 -0.00004 0.00003 0.00000 1.92386 A4 1.90331 0.00000 0.00000 -0.00002 -0.00001 1.90330 A5 1.93816 0.00000 0.00002 0.00001 0.00003 1.93819 A6 1.92247 0.00000 0.00002 -0.00004 -0.00001 1.92246 A7 1.92665 0.00000 -0.00001 -0.00001 -0.00002 1.92663 A8 1.98273 0.00000 -0.00003 0.00001 -0.00002 1.98271 A9 1.95841 0.00000 0.00002 -0.00001 0.00001 1.95841 A10 1.87933 0.00000 0.00001 -0.00002 -0.00001 1.87931 A11 1.75842 0.00000 0.00002 0.00001 0.00002 1.75844 A12 1.94368 0.00000 -0.00001 0.00003 0.00002 1.94370 A13 1.91993 0.00000 -0.00003 -0.00001 -0.00004 1.91990 A14 1.96089 -0.00001 -0.00005 -0.00001 -0.00006 1.96082 A15 1.92108 0.00001 0.00006 0.00003 0.00009 1.92117 A16 1.93219 0.00000 0.00000 -0.00003 -0.00003 1.93216 A17 1.87092 0.00000 0.00005 0.00001 0.00006 1.87098 A18 1.85574 0.00000 -0.00003 0.00001 -0.00001 1.85573 A19 2.06938 0.00000 -0.00004 0.00001 -0.00003 2.06935 A20 2.10328 0.00000 0.00000 -0.00002 -0.00002 2.10326 A21 2.08301 0.00000 -0.00001 0.00003 0.00003 2.08304 A22 1.93428 0.00000 -0.00002 0.00001 0.00000 1.93428 A23 1.94223 0.00000 0.00001 -0.00002 -0.00001 1.94222 A24 1.95139 0.00000 0.00000 0.00001 0.00001 1.95140 A25 1.85634 0.00000 0.00001 -0.00003 -0.00002 1.85632 A26 1.87762 0.00000 0.00000 0.00002 0.00002 1.87764 A27 1.89828 0.00000 -0.00001 0.00001 0.00000 1.89828 A28 1.90617 0.00001 0.00002 -0.00001 0.00001 1.90618 A29 1.76692 0.00000 0.00005 -0.00002 0.00003 1.76695 A30 1.91549 0.00001 -0.00001 0.00003 0.00002 1.91551 A31 1.77800 -0.00002 -0.00008 -0.00003 -0.00011 1.77789 D1 -0.98859 0.00000 0.00026 0.00025 0.00051 -0.98808 D2 1.12429 0.00000 0.00025 0.00022 0.00047 1.12476 D3 -2.93482 0.00000 0.00024 0.00025 0.00049 -2.93433 D4 -3.07812 0.00000 0.00027 0.00019 0.00047 -3.07765 D5 -0.96524 0.00000 0.00026 0.00016 0.00042 -0.96481 D6 1.25884 0.00000 0.00025 0.00020 0.00044 1.25928 D7 1.09470 0.00000 0.00024 0.00023 0.00047 1.09518 D8 -3.07560 0.00000 0.00023 0.00020 0.00043 -3.07517 D9 -0.85153 0.00000 0.00021 0.00024 0.00045 -0.85108 D10 1.11068 0.00000 -0.00003 -0.00011 -0.00014 1.11054 D11 -1.05032 0.00000 0.00003 -0.00005 -0.00003 -1.05035 D12 -3.11472 0.00000 0.00005 -0.00008 -0.00003 -3.11475 D13 -3.03331 0.00000 -0.00005 -0.00013 -0.00018 -3.03349 D14 1.08888 0.00000 0.00001 -0.00008 -0.00007 1.08881 D15 -0.97553 0.00000 0.00004 -0.00011 -0.00007 -0.97560 D16 -1.12103 0.00000 -0.00003 -0.00012 -0.00015 -1.12118 D17 3.00116 0.00000 0.00003 -0.00007 -0.00004 3.00112 D18 0.93675 0.00000 0.00006 -0.00010 -0.00004 0.93671 D19 -1.02628 0.00000 0.00004 -0.00004 -0.00001 -1.02629 D20 -3.07568 0.00000 0.00003 -0.00003 -0.00001 -3.07569 D21 1.21846 0.00000 0.00001 -0.00002 -0.00001 1.21845 D22 -0.47162 0.00000 -0.00058 0.00022 -0.00036 -0.47199 D23 2.92142 0.00000 -0.00033 0.00007 -0.00026 2.92116 D24 -2.62578 0.00000 -0.00051 0.00026 -0.00025 -2.62603 D25 0.76726 0.00000 -0.00026 0.00011 -0.00014 0.76712 D26 1.63095 0.00000 -0.00056 0.00026 -0.00030 1.63065 D27 -1.25919 0.00000 -0.00031 0.00011 -0.00020 -1.25939 D28 -1.51380 0.00000 0.00012 -0.00005 0.00008 -1.51372 D29 0.57404 0.00000 0.00015 -0.00003 0.00012 0.57416 D30 2.64131 0.00000 0.00017 -0.00006 0.00011 2.64142 D31 1.28277 0.00000 -0.00009 -0.00063 -0.00072 1.28205 D32 -0.77911 0.00000 -0.00011 -0.00058 -0.00069 -0.77980 D33 -2.90574 0.00000 -0.00011 -0.00058 -0.00069 -2.90643 D34 -1.60542 0.00000 0.00016 -0.00077 -0.00061 -1.60603 D35 2.61588 0.00000 0.00015 -0.00073 -0.00057 2.61530 D36 0.48925 0.00000 0.00015 -0.00072 -0.00058 0.48868 D37 1.90579 0.00000 -0.00027 0.00003 -0.00024 1.90555 D38 1.35254 0.00000 -0.00007 0.00005 -0.00002 1.35252 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-9.899197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.09 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5298 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4304 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4847 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4377 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4814 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0968 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0924 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4292 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9622 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4235 -DE/DX = 0.0 ! ! R19 R(19,20) 0.966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0576 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2304 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2291 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0517 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0485 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1494 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.3887 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6019 -DE/DX = 0.0 ! ! A9 A(2,5,15) 112.2085 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.6776 -DE/DX = 0.0 ! ! A11 A(6,5,15) 100.75 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.3644 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.0041 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.3506 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.0698 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7063 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.1958 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.3262 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.5668 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.5089 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3478 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.8261 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.2816 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8063 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3604 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5796 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7633 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.2155 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.2369 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.7493 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.8717 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.6418 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.4173 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -168.1526 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.3631 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.304 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 72.1261 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.7219 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.219 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -48.7889 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.6371 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.1789 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -178.4605 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -173.7959 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 62.3881 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -55.8936 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -64.2303 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 171.9537 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 53.6721 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.8017 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -176.2234 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 69.8128 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -27.0221 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 167.3851 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -150.4462 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 43.961 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 93.4465 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -72.1463 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -86.7341 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 32.8902 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 151.3357 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 73.4976 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -44.64 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -166.4866 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -91.9838 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 149.8787 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 28.0321 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 109.1935 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 77.4948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.067297 -2.741286 -0.242954 2 6 0 0.898591 -2.086581 0.012480 3 1 0 0.979839 -2.051972 1.097899 4 1 0 1.811182 -2.517793 -0.399062 5 6 0 0.670463 -0.701036 -0.561220 6 1 0 0.526346 -0.755941 -1.643701 7 6 0 -0.543234 0.015840 0.033241 8 1 0 -0.388495 0.190048 1.102473 9 6 0 -1.807668 -0.726546 -0.200096 10 1 0 -1.874968 -1.376318 -1.064326 11 6 0 -3.044029 -0.352809 0.525294 12 1 0 -3.458931 0.583236 0.132171 13 1 0 -2.844843 -0.179842 1.585384 14 1 0 -3.813724 -1.117830 0.433746 15 8 0 1.843834 0.113853 -0.489273 16 8 0 2.251440 0.232126 0.875483 17 1 0 3.053118 -0.299913 0.878508 18 8 0 -0.709340 1.302065 -0.587305 19 8 0 0.079422 2.270832 0.095123 20 1 0 0.964004 2.081311 -0.243706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088547 0.000000 3 H 1.762321 1.089006 0.000000 4 H 1.765065 1.090015 1.774546 0.000000 5 C 2.151215 1.516875 2.161810 2.151312 0.000000 6 H 2.472734 2.156874 3.066223 2.510787 1.093411 7 C 2.837389 2.549405 2.780125 3.485607 1.529822 8 H 3.257397 2.833322 2.626597 3.798103 2.164092 9 C 2.752546 3.036236 3.348395 4.042800 2.504435 10 H 2.512007 3.058858 3.644400 3.915768 2.681108 11 C 3.996921 4.337419 4.405286 5.395801 3.885772 12 H 4.860808 5.111776 5.251632 6.137808 4.379731 13 H 4.287701 4.485865 4.286106 5.575178 4.151739 14 H 4.260969 4.829271 4.928689 5.856026 4.612115 15 O 3.371732 2.446865 2.820709 2.633394 1.430391 16 O 3.855199 2.819818 2.623651 3.062735 2.331179 17 H 4.016604 2.929876 2.723294 2.844922 2.812607 18 O 4.131638 3.798435 4.116164 4.580370 2.432478 19 O 5.023522 4.434514 4.528018 5.116067 3.100341 20 H 4.905255 4.176270 4.345593 4.679060 2.815747 6 7 8 9 10 6 H 0.000000 7 C 2.133490 0.000000 8 H 3.045209 1.094326 0.000000 9 C 2.744537 1.484714 2.133280 0.000000 10 H 2.546931 2.217267 3.059104 1.083340 0.000000 11 C 4.196979 2.575266 2.771225 1.481370 2.222873 12 H 4.563940 2.972039 3.244019 2.133682 2.789336 13 H 4.703595 2.782957 2.530547 2.136014 3.064829 14 H 4.825242 3.484497 3.726920 2.139888 2.463699 15 O 1.955765 2.445551 2.742764 3.758106 4.047318 16 O 3.209129 2.926834 2.650010 4.307236 4.834997 17 H 3.599176 3.707819 3.483521 4.997264 5.405486 18 O 2.622648 1.437722 2.048139 2.339128 2.959726 19 O 3.519177 2.340197 2.358678 3.554228 4.297170 20 H 3.193982 2.571893 2.686694 3.945646 4.548448 11 12 13 14 15 11 C 0.000000 12 H 1.096754 0.000000 13 H 1.092421 1.752490 0.000000 14 H 1.089067 1.763647 1.773364 0.000000 15 O 5.013814 5.359648 5.135578 5.863188 0.000000 16 O 5.339174 5.769240 5.161955 6.229264 1.429227 17 H 6.107598 6.613906 5.941383 6.929669 1.872002 18 O 3.070384 2.931657 3.387773 4.066404 2.817828 19 O 4.101766 3.920369 4.096097 5.172454 2.847320 20 H 4.751908 4.684855 4.792254 5.789657 2.169169 16 17 18 19 20 16 O 0.000000 17 H 0.962165 0.000000 18 O 3.471417 4.344080 0.000000 19 O 3.079439 4.008153 1.423503 0.000000 20 H 2.515862 3.360653 1.877595 0.966027 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 0.091105 -2.740487 -0.249110 2 6 0 0.916395 -2.080905 0.013156 3 1 0 0.992034 -2.050244 1.099099 4 1 0 1.834085 -2.503834 -0.395631 5 6 0 0.681133 -0.694650 -0.555932 6 1 0 0.542759 -0.746069 -1.639333 7 6 0 -0.540611 0.011009 0.035457 8 1 0 -0.392409 0.181859 1.106156 9 6 0 -1.798502 -0.739452 -0.207225 10 1 0 -1.856857 -1.386079 -1.074459 11 6 0 -3.041086 -0.377630 0.513558 12 1 0 -3.460769 0.557046 0.122257 13 1 0 -2.848384 -0.207664 1.575331 14 1 0 -3.804793 -1.147766 0.415025 15 8 0 1.848239 0.128332 -0.474789 16 8 0 2.248243 0.243830 0.892452 17 1 0 3.053705 -0.282449 0.897255 18 8 0 -0.712906 1.298588 -0.580578 19 8 0 0.065485 2.270134 0.109761 20 1 0 0.953069 2.088382 -0.225454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0853370 1.2468263 0.8883123 ********************************************************************** 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 -- -19.32883 -19.32283 -19.30304 -19.29118 -10.35337 Alpha occ. eigenvalues -- -10.34227 -10.30879 -10.29029 -10.28362 -1.25052 Alpha occ. eigenvalues -- -1.22119 -1.03627 -1.00501 -0.89441 -0.86066 Alpha occ. eigenvalues -- -0.78823 -0.72006 -0.68551 -0.63252 -0.62812 Alpha occ. eigenvalues -- -0.58947 -0.56834 -0.55958 -0.54204 -0.52540 Alpha occ. eigenvalues -- -0.50103 -0.49367 -0.48624 -0.48107 -0.47144 Alpha occ. eigenvalues -- -0.44846 -0.43482 -0.40880 -0.38732 -0.36737 Alpha occ. eigenvalues -- -0.34530 -0.29240 Alpha virt. eigenvalues -- 0.02465 0.03207 0.03622 0.04315 0.05112 Alpha virt. eigenvalues -- 0.05290 0.05894 0.06177 0.06735 0.07671 Alpha virt. eigenvalues -- 0.08123 0.08951 0.10103 0.10538 0.11235 Alpha virt. eigenvalues -- 0.11547 0.11947 0.12083 0.12410 0.12744 Alpha virt. eigenvalues -- 0.12984 0.13914 0.14288 0.14527 0.15139 Alpha virt. eigenvalues -- 0.15290 0.16184 0.16525 0.16786 0.17549 Alpha virt. eigenvalues -- 0.18456 0.18686 0.19998 0.20485 0.20908 Alpha virt. eigenvalues -- 0.21402 0.21941 0.22185 0.22706 0.23156 Alpha virt. eigenvalues -- 0.23236 0.23832 0.24251 0.24785 0.25281 Alpha virt. eigenvalues -- 0.25850 0.26511 0.26952 0.27270 0.28328 Alpha virt. eigenvalues -- 0.28377 0.28690 0.28970 0.30249 0.30737 Alpha virt. eigenvalues -- 0.31529 0.31657 0.32299 0.32497 0.32880 Alpha virt. eigenvalues -- 0.33762 0.34026 0.34560 0.34925 0.35667 Alpha virt. eigenvalues -- 0.36200 0.36861 0.37300 0.37864 0.38272 Alpha virt. eigenvalues -- 0.38678 0.39085 0.39573 0.40096 0.40274 Alpha virt. eigenvalues -- 0.40701 0.40854 0.41193 0.42042 0.42118 Alpha virt. eigenvalues -- 0.43372 0.43703 0.43956 0.44321 0.44828 Alpha virt. eigenvalues -- 0.45123 0.45440 0.45692 0.46111 0.47191 Alpha virt. eigenvalues -- 0.47630 0.47922 0.48713 0.49138 0.49453 Alpha virt. eigenvalues -- 0.50476 0.50729 0.51105 0.52029 0.52413 Alpha virt. eigenvalues -- 0.53231 0.53900 0.54046 0.54539 0.55186 Alpha virt. eigenvalues -- 0.55881 0.56243 0.56969 0.57112 0.57992 Alpha virt. eigenvalues -- 0.58200 0.58666 0.59031 0.60602 0.61131 Alpha virt. eigenvalues -- 0.61676 0.63177 0.63693 0.64788 0.65247 Alpha virt. eigenvalues -- 0.65666 0.66693 0.67114 0.67857 0.68525 Alpha virt. eigenvalues -- 0.69941 0.70200 0.71073 0.71645 0.73355 Alpha virt. eigenvalues -- 0.74043 0.74531 0.75045 0.75695 0.76680 Alpha virt. eigenvalues -- 0.77244 0.77589 0.78657 0.79199 0.79745 Alpha virt. eigenvalues -- 0.79847 0.80973 0.81465 0.82735 0.82970 Alpha virt. eigenvalues -- 0.84216 0.84437 0.84581 0.85520 0.86674 Alpha virt. eigenvalues -- 0.86824 0.88052 0.88118 0.88945 0.89689 Alpha virt. eigenvalues -- 0.90056 0.90462 0.90535 0.91489 0.92596 Alpha virt. eigenvalues -- 0.92694 0.93341 0.94028 0.94587 0.95283 Alpha virt. eigenvalues -- 0.96280 0.96553 0.97102 0.97691 0.98041 Alpha virt. eigenvalues -- 0.98336 0.99517 1.00086 1.00706 1.01135 Alpha virt. eigenvalues -- 1.01920 1.02167 1.02861 1.04680 1.04830 Alpha virt. eigenvalues -- 1.04977 1.05702 1.06844 1.07005 1.07902 Alpha virt. eigenvalues -- 1.08964 1.09469 1.09976 1.10347 1.10955 Alpha virt. eigenvalues -- 1.11009 1.11769 1.12910 1.13418 1.14079 Alpha virt. eigenvalues -- 1.14765 1.15508 1.16520 1.17491 1.18027 Alpha virt. eigenvalues -- 1.18266 1.19516 1.20190 1.21064 1.21545 Alpha virt. eigenvalues -- 1.21845 1.22894 1.23527 1.24374 1.25080 Alpha virt. eigenvalues -- 1.25704 1.26591 1.27123 1.27979 1.28803 Alpha virt. eigenvalues -- 1.28947 1.29657 1.31020 1.31400 1.32743 Alpha virt. eigenvalues -- 1.33917 1.34018 1.35578 1.35716 1.36301 Alpha virt. eigenvalues -- 1.37892 1.38638 1.39381 1.39829 1.40624 Alpha virt. eigenvalues -- 1.42153 1.42785 1.43882 1.43999 1.44933 Alpha virt. eigenvalues -- 1.45790 1.46992 1.47567 1.48351 1.49223 Alpha virt. eigenvalues -- 1.49547 1.50168 1.51909 1.52376 1.53193 Alpha virt. eigenvalues -- 1.54941 1.55074 1.55417 1.55845 1.56928 Alpha virt. eigenvalues -- 1.58019 1.58426 1.59430 1.60173 1.60637 Alpha virt. eigenvalues -- 1.60696 1.61777 1.61983 1.62542 1.63449 Alpha virt. eigenvalues -- 1.63595 1.65004 1.66640 1.67459 1.68305 Alpha virt. eigenvalues -- 1.69040 1.69568 1.71292 1.71374 1.72243 Alpha virt. eigenvalues -- 1.72855 1.73146 1.74094 1.75220 1.75802 Alpha virt. eigenvalues -- 1.76723 1.77320 1.77498 1.79014 1.79845 Alpha virt. eigenvalues -- 1.80412 1.81153 1.82049 1.83698 1.83898 Alpha virt. eigenvalues -- 1.84928 1.86269 1.87142 1.88082 1.88987 Alpha virt. eigenvalues -- 1.89805 1.90912 1.91176 1.92155 1.92514 Alpha virt. eigenvalues -- 1.94189 1.94685 1.95560 1.97750 1.98926 Alpha virt. eigenvalues -- 2.00124 2.01845 2.02154 2.03463 2.03740 Alpha virt. eigenvalues -- 2.06591 2.06982 2.08161 2.10308 2.10935 Alpha virt. eigenvalues -- 2.11951 2.12594 2.13446 2.14327 2.14839 Alpha virt. eigenvalues -- 2.15009 2.16351 2.16663 2.17873 2.19471 Alpha virt. eigenvalues -- 2.20767 2.22590 2.23466 2.23803 2.24534 Alpha virt. eigenvalues -- 2.26344 2.27374 2.28465 2.30254 2.30689 Alpha virt. eigenvalues -- 2.32008 2.32654 2.34298 2.34722 2.35504 Alpha virt. eigenvalues -- 2.37511 2.38457 2.38989 2.41751 2.44344 Alpha virt. eigenvalues -- 2.45408 2.45875 2.47704 2.49790 2.50959 Alpha virt. eigenvalues -- 2.53595 2.53981 2.55635 2.56429 2.59573 Alpha virt. eigenvalues -- 2.62349 2.63482 2.65073 2.66177 2.68864 Alpha virt. eigenvalues -- 2.70655 2.71698 2.72791 2.75447 2.76903 Alpha virt. eigenvalues -- 2.77230 2.79338 2.80373 2.81572 2.84937 Alpha virt. eigenvalues -- 2.85330 2.87674 2.88992 2.90032 2.91408 Alpha virt. eigenvalues -- 2.96242 2.96988 2.98458 2.99204 3.01929 Alpha virt. eigenvalues -- 3.03559 3.04913 3.08017 3.08431 3.10447 Alpha virt. eigenvalues -- 3.13305 3.13614 3.16252 3.16756 3.17877 Alpha virt. eigenvalues -- 3.20076 3.21778 3.22433 3.23924 3.24541 Alpha virt. eigenvalues -- 3.25480 3.26885 3.29763 3.30719 3.33562 Alpha virt. eigenvalues -- 3.34401 3.36384 3.38216 3.39808 3.40853 Alpha virt. eigenvalues -- 3.41911 3.43847 3.44833 3.45574 3.46914 Alpha virt. eigenvalues -- 3.47288 3.47848 3.49325 3.50821 3.52401 Alpha virt. eigenvalues -- 3.53501 3.55221 3.55672 3.58263 3.58390 Alpha virt. eigenvalues -- 3.60197 3.60724 3.64643 3.65364 3.66613 Alpha virt. eigenvalues -- 3.66977 3.69105 3.71178 3.71870 3.73580 Alpha virt. eigenvalues -- 3.73866 3.75256 3.76540 3.77331 3.78335 Alpha virt. eigenvalues -- 3.78787 3.82295 3.82449 3.83847 3.84794 Alpha virt. eigenvalues -- 3.86952 3.89354 3.90133 3.92340 3.92734 Alpha virt. eigenvalues -- 3.94261 3.95251 3.96488 3.98668 3.99299 Alpha virt. eigenvalues -- 4.01612 4.02661 4.03684 4.04605 4.05591 Alpha virt. eigenvalues -- 4.06902 4.07840 4.09486 4.10710 4.12084 Alpha virt. eigenvalues -- 4.13305 4.14038 4.14689 4.15549 4.17767 Alpha virt. eigenvalues -- 4.18862 4.20233 4.20923 4.22821 4.25210 Alpha virt. eigenvalues -- 4.26038 4.27353 4.29419 4.31031 4.33083 Alpha virt. eigenvalues -- 4.34220 4.36249 4.37510 4.38804 4.40247 Alpha virt. eigenvalues -- 4.42474 4.43075 4.43610 4.46478 4.47515 Alpha virt. eigenvalues -- 4.48393 4.48886 4.50984 4.51756 4.52818 Alpha virt. eigenvalues -- 4.54605 4.54915 4.56811 4.58760 4.60939 Alpha virt. eigenvalues -- 4.61718 4.61946 4.64675 4.67159 4.67935 Alpha virt. eigenvalues -- 4.69334 4.71584 4.73570 4.74343 4.75681 Alpha virt. eigenvalues -- 4.77127 4.77604 4.78889 4.83897 4.84811 Alpha virt. eigenvalues -- 4.86567 4.87026 4.91009 4.93176 4.94370 Alpha virt. eigenvalues -- 4.95223 4.96805 4.97665 4.98704 4.99986 Alpha virt. eigenvalues -- 5.02900 5.04144 5.05792 5.06987 5.09768 Alpha virt. eigenvalues -- 5.10615 5.11118 5.12167 5.14277 5.15469 Alpha virt. eigenvalues -- 5.18208 5.18325 5.19796 5.22367 5.24043 Alpha virt. eigenvalues -- 5.24183 5.25311 5.27025 5.28932 5.32918 Alpha virt. eigenvalues -- 5.33988 5.35300 5.36483 5.38374 5.40997 Alpha virt. eigenvalues -- 5.43319 5.46021 5.50943 5.52071 5.53050 Alpha virt. eigenvalues -- 5.57776 5.61267 5.61889 5.63687 5.67483 Alpha virt. eigenvalues -- 5.72021 5.77163 5.78065 5.83799 5.86174 Alpha virt. eigenvalues -- 5.87820 5.90791 5.94202 5.97116 5.98308 Alpha virt. eigenvalues -- 5.99792 6.03160 6.04886 6.11743 6.16645 Alpha virt. eigenvalues -- 6.17472 6.27972 6.29459 6.32845 6.36320 Alpha virt. eigenvalues -- 6.38086 6.39479 6.42789 6.47880 6.48870 Alpha virt. eigenvalues -- 6.51229 6.55172 6.55641 6.57073 6.59694 Alpha virt. eigenvalues -- 6.61807 6.63302 6.66729 6.67958 6.74369 Alpha virt. eigenvalues -- 6.75375 6.78572 6.80119 6.82977 6.89134 Alpha virt. eigenvalues -- 6.91664 6.93579 6.96633 6.98959 6.99170 Alpha virt. eigenvalues -- 7.00533 7.02159 7.03536 7.06207 7.08897 Alpha virt. eigenvalues -- 7.11390 7.11423 7.13820 7.18207 7.20522 Alpha virt. eigenvalues -- 7.27367 7.29119 7.37710 7.39242 7.45388 Alpha virt. eigenvalues -- 7.52605 7.61935 7.67629 7.74198 7.77425 Alpha virt. eigenvalues -- 7.80682 7.87319 8.19098 8.22614 8.34890 Alpha virt. eigenvalues -- 8.35910 14.80041 15.30834 15.46266 15.65294 Alpha virt. eigenvalues -- 16.46794 17.09587 17.60267 18.63248 19.56184 Beta occ. eigenvalues -- -19.32884 -19.32281 -19.30159 -19.29076 -10.35332 Beta occ. eigenvalues -- -10.34304 -10.29778 -10.29017 -10.28428 -1.25040 Beta occ. eigenvalues -- -1.21868 -1.03579 -1.00102 -0.88337 -0.85197 Beta occ. eigenvalues -- -0.78589 -0.71538 -0.67066 -0.62842 -0.62655 Beta occ. eigenvalues -- -0.58648 -0.56501 -0.55862 -0.53744 -0.52002 Beta occ. eigenvalues -- -0.49145 -0.48835 -0.48507 -0.47852 -0.46622 Beta occ. eigenvalues -- -0.44707 -0.43024 -0.40802 -0.38696 -0.36463 Beta occ. eigenvalues -- -0.34293 Beta virt. eigenvalues -- -0.00361 0.02526 0.03391 0.03766 0.04487 Beta virt. eigenvalues -- 0.05276 0.05439 0.06172 0.06435 0.06836 Beta virt. eigenvalues -- 0.07822 0.08268 0.09047 0.10178 0.10657 Beta virt. eigenvalues -- 0.11367 0.11692 0.12068 0.12196 0.12759 Beta virt. eigenvalues -- 0.12955 0.13297 0.14003 0.14379 0.14677 Beta virt. eigenvalues -- 0.15268 0.15545 0.16334 0.16795 0.17048 Beta virt. eigenvalues -- 0.17891 0.18548 0.18751 0.20152 0.20641 Beta virt. eigenvalues -- 0.20993 0.21542 0.22110 0.22285 0.22861 Beta virt. eigenvalues -- 0.23312 0.23647 0.23964 0.24430 0.24906 Beta virt. eigenvalues -- 0.25390 0.25937 0.26641 0.27174 0.27499 Beta virt. eigenvalues -- 0.28453 0.28487 0.28883 0.29025 0.30370 Beta virt. eigenvalues -- 0.30936 0.31657 0.31862 0.32345 0.32665 Beta virt. eigenvalues -- 0.33027 0.33876 0.34110 0.34622 0.35103 Beta virt. eigenvalues -- 0.36135 0.36478 0.36994 0.37410 0.38049 Beta virt. eigenvalues -- 0.38395 0.38756 0.39192 0.39739 0.40270 Beta virt. eigenvalues -- 0.40369 0.40823 0.40869 0.41656 0.42113 Beta virt. eigenvalues -- 0.42340 0.43553 0.43788 0.43986 0.44339 Beta virt. eigenvalues -- 0.44941 0.45331 0.45478 0.45894 0.46131 Beta virt. eigenvalues -- 0.47320 0.47775 0.48010 0.48843 0.49291 Beta virt. eigenvalues -- 0.49570 0.50525 0.50800 0.51168 0.52146 Beta virt. eigenvalues -- 0.52506 0.53298 0.53972 0.54180 0.54568 Beta virt. eigenvalues -- 0.55215 0.55998 0.56357 0.57035 0.57125 Beta virt. eigenvalues -- 0.58259 0.58344 0.58745 0.59047 0.60625 Beta virt. eigenvalues -- 0.61309 0.61714 0.63226 0.63791 0.64861 Beta virt. eigenvalues -- 0.65187 0.65834 0.66706 0.67160 0.67902 Beta virt. eigenvalues -- 0.68703 0.69977 0.70309 0.71027 0.71642 Beta virt. eigenvalues -- 0.73427 0.74078 0.74597 0.75222 0.75684 Beta virt. eigenvalues -- 0.76899 0.77351 0.77692 0.78791 0.79274 Beta virt. eigenvalues -- 0.79726 0.79894 0.81071 0.81557 0.82758 Beta virt. eigenvalues -- 0.83036 0.84239 0.84559 0.84808 0.85573 Beta virt. eigenvalues -- 0.86714 0.86907 0.88142 0.88182 0.89001 Beta virt. eigenvalues -- 0.89828 0.90079 0.90488 0.90735 0.91552 Beta virt. eigenvalues -- 0.92648 0.92713 0.93366 0.94090 0.94677 Beta virt. eigenvalues -- 0.95364 0.96403 0.96606 0.97124 0.97807 Beta virt. eigenvalues -- 0.97994 0.98412 0.99582 1.00196 1.00737 Beta virt. eigenvalues -- 1.01258 1.01961 1.02210 1.02913 1.04671 Beta virt. eigenvalues -- 1.04874 1.05044 1.05683 1.06842 1.07069 Beta virt. eigenvalues -- 1.07867 1.09029 1.09534 1.10011 1.10278 Beta virt. eigenvalues -- 1.11038 1.11185 1.11871 1.12891 1.13409 Beta virt. eigenvalues -- 1.14077 1.14742 1.15587 1.16632 1.17502 Beta virt. eigenvalues -- 1.18104 1.18374 1.19638 1.20191 1.21014 Beta virt. eigenvalues -- 1.21657 1.21860 1.23091 1.23583 1.24413 Beta virt. eigenvalues -- 1.25125 1.25653 1.26565 1.27152 1.27988 Beta virt. eigenvalues -- 1.28834 1.28969 1.29731 1.31026 1.31475 Beta virt. eigenvalues -- 1.32698 1.33891 1.34060 1.35616 1.35765 Beta virt. eigenvalues -- 1.36300 1.37957 1.38678 1.39459 1.39851 Beta virt. eigenvalues -- 1.40784 1.42211 1.42907 1.43916 1.44034 Beta virt. eigenvalues -- 1.44987 1.45800 1.47095 1.47707 1.48422 Beta virt. eigenvalues -- 1.49356 1.49641 1.50545 1.51923 1.52449 Beta virt. eigenvalues -- 1.53219 1.55016 1.55184 1.55456 1.56005 Beta virt. eigenvalues -- 1.57111 1.58122 1.58640 1.59456 1.60246 Beta virt. eigenvalues -- 1.60773 1.60794 1.61980 1.62073 1.62638 Beta virt. eigenvalues -- 1.63630 1.63649 1.65054 1.66835 1.67641 Beta virt. eigenvalues -- 1.68626 1.69090 1.69693 1.71389 1.71625 Beta virt. eigenvalues -- 1.72274 1.72890 1.73174 1.74205 1.75422 Beta virt. eigenvalues -- 1.75922 1.76965 1.77453 1.77574 1.79471 Beta virt. eigenvalues -- 1.79953 1.80629 1.81345 1.82195 1.83930 Beta virt. eigenvalues -- 1.84173 1.85000 1.86372 1.87291 1.88190 Beta virt. eigenvalues -- 1.89144 1.89872 1.91167 1.91295 1.92196 Beta virt. eigenvalues -- 1.92684 1.94354 1.94779 1.95681 1.97783 Beta virt. eigenvalues -- 1.99186 2.00204 2.01946 2.02257 2.03642 Beta virt. eigenvalues -- 2.03971 2.06649 2.07307 2.08244 2.10375 Beta virt. eigenvalues -- 2.11640 2.12403 2.12676 2.13533 2.14503 Beta virt. eigenvalues -- 2.14896 2.15067 2.16542 2.16962 2.17944 Beta virt. eigenvalues -- 2.19545 2.20930 2.22759 2.23631 2.23977 Beta virt. eigenvalues -- 2.24706 2.26507 2.27471 2.28773 2.30392 Beta virt. eigenvalues -- 2.30815 2.32156 2.32679 2.34491 2.34866 Beta virt. eigenvalues -- 2.35716 2.37715 2.38532 2.39168 2.41816 Beta virt. eigenvalues -- 2.44584 2.45755 2.46016 2.47868 2.49904 Beta virt. eigenvalues -- 2.51079 2.53699 2.54178 2.55759 2.56453 Beta virt. eigenvalues -- 2.59746 2.62708 2.63607 2.65153 2.66302 Beta virt. eigenvalues -- 2.68966 2.70764 2.71839 2.72968 2.75545 Beta virt. eigenvalues -- 2.77110 2.77536 2.79494 2.80687 2.81718 Beta virt. eigenvalues -- 2.85032 2.85592 2.87784 2.89302 2.90109 Beta virt. eigenvalues -- 2.91517 2.96318 2.97036 2.99204 2.99513 Beta virt. eigenvalues -- 3.02083 3.04028 3.05383 3.08175 3.08696 Beta virt. eigenvalues -- 3.10696 3.13794 3.14551 3.16494 3.16962 Beta virt. eigenvalues -- 3.18394 3.20531 3.22244 3.22979 3.24122 Beta virt. eigenvalues -- 3.25171 3.25791 3.27164 3.30195 3.31647 Beta virt. eigenvalues -- 3.33935 3.34742 3.36863 3.38890 3.40157 Beta virt. eigenvalues -- 3.41235 3.42099 3.44249 3.45393 3.45765 Beta virt. eigenvalues -- 3.47179 3.47605 3.48328 3.49624 3.51374 Beta virt. eigenvalues -- 3.52772 3.53931 3.55446 3.56048 3.58499 Beta virt. eigenvalues -- 3.59081 3.60670 3.61622 3.65063 3.65601 Beta virt. eigenvalues -- 3.66858 3.67377 3.69732 3.71681 3.72441 Beta virt. eigenvalues -- 3.73865 3.74389 3.75722 3.77589 3.78040 Beta virt. eigenvalues -- 3.78864 3.79509 3.82680 3.82887 3.84732 Beta virt. eigenvalues -- 3.85533 3.87486 3.89577 3.90739 3.92919 Beta virt. eigenvalues -- 3.93076 3.94645 3.95755 3.96948 3.98858 Beta virt. eigenvalues -- 3.99486 4.01971 4.03126 4.03885 4.04908 Beta virt. eigenvalues -- 4.05734 4.07180 4.07989 4.09689 4.11049 Beta virt. eigenvalues -- 4.12312 4.13622 4.14405 4.15014 4.15896 Beta virt. eigenvalues -- 4.18095 4.19352 4.20518 4.21360 4.23117 Beta virt. eigenvalues -- 4.25509 4.26790 4.27745 4.29656 4.31440 Beta virt. eigenvalues -- 4.33403 4.34387 4.36681 4.37852 4.39431 Beta virt. eigenvalues -- 4.40489 4.42695 4.43354 4.43721 4.46772 Beta virt. eigenvalues -- 4.47797 4.48827 4.49079 4.51219 4.52061 Beta virt. eigenvalues -- 4.52986 4.54746 4.55070 4.57077 4.59130 Beta virt. eigenvalues -- 4.61361 4.61920 4.62442 4.64922 4.67450 Beta virt. eigenvalues -- 4.68135 4.69572 4.71840 4.73709 4.74788 Beta virt. eigenvalues -- 4.76006 4.77265 4.77818 4.79156 4.84106 Beta virt. eigenvalues -- 4.85037 4.86894 4.87332 4.91199 4.93418 Beta virt. eigenvalues -- 4.94530 4.95548 4.97053 4.98023 4.98946 Beta virt. eigenvalues -- 5.00159 5.03222 5.04268 5.06282 5.07411 Beta virt. eigenvalues -- 5.09874 5.10885 5.11547 5.12339 5.14742 Beta virt. eigenvalues -- 5.15623 5.18306 5.18608 5.20018 5.22534 Beta virt. eigenvalues -- 5.24232 5.24346 5.25499 5.27263 5.29294 Beta virt. eigenvalues -- 5.33080 5.34143 5.35526 5.36613 5.38526 Beta virt. eigenvalues -- 5.41163 5.43545 5.46296 5.51238 5.52409 Beta virt. eigenvalues -- 5.53215 5.58067 5.61431 5.61992 5.63763 Beta virt. eigenvalues -- 5.67693 5.72090 5.77373 5.78598 5.84030 Beta virt. eigenvalues -- 5.86246 5.88158 5.91071 5.94282 5.97253 Beta virt. eigenvalues -- 5.98626 6.00112 6.03515 6.05082 6.11829 Beta virt. eigenvalues -- 6.16763 6.17504 6.28219 6.29549 6.33034 Beta virt. eigenvalues -- 6.36365 6.38190 6.39567 6.42830 6.48042 Beta virt. eigenvalues -- 6.48933 6.51360 6.55276 6.55792 6.57146 Beta virt. eigenvalues -- 6.59745 6.61846 6.63420 6.66808 6.68015 Beta virt. eigenvalues -- 6.74455 6.75560 6.78589 6.80135 6.83131 Beta virt. eigenvalues -- 6.89143 6.91676 6.93675 6.96768 6.99000 Beta virt. eigenvalues -- 6.99209 7.00596 7.02250 7.03586 7.06353 Beta virt. eigenvalues -- 7.08972 7.11438 7.11622 7.13885 7.18316 Beta virt. eigenvalues -- 7.20637 7.27466 7.29150 7.37738 7.39450 Beta virt. eigenvalues -- 7.45708 7.52626 7.61969 7.67751 7.74213 Beta virt. eigenvalues -- 7.77603 7.80865 7.87392 8.19163 8.22719 Beta virt. eigenvalues -- 8.34895 8.36053 14.80352 15.30847 15.46284 Beta virt. eigenvalues -- 15.65373 16.48234 17.09627 17.60282 18.63364 Beta virt. eigenvalues -- 19.56510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404884 0.382509 0.001523 -0.035801 -0.017533 0.002006 2 C 0.382509 6.185875 0.357116 0.450751 -0.261580 -0.180469 3 H 0.001523 0.357116 0.413407 -0.032981 -0.017481 0.021605 4 H -0.035801 0.450751 -0.032981 0.455721 -0.057359 -0.054002 5 C -0.017533 -0.261580 -0.017481 -0.057359 6.102104 0.274371 6 H 0.002006 -0.180469 0.021605 -0.054002 0.274371 0.804390 7 C 0.006631 0.128326 -0.000055 0.012932 -0.198097 -0.146419 8 H 0.012888 -0.025684 -0.018855 -0.007239 -0.029736 -0.005268 9 C -0.050159 -0.001015 -0.013924 0.031482 0.045908 -0.078924 10 H -0.005106 -0.008093 0.000020 0.002416 0.005253 -0.031311 11 C 0.002068 -0.005413 0.000684 -0.002941 -0.037122 0.006721 12 H -0.000476 -0.000731 0.000050 0.000024 -0.000856 0.000044 13 H -0.000509 -0.000862 0.001064 -0.000214 0.004137 0.002612 14 H 0.001070 0.002049 0.000016 -0.000177 -0.002066 -0.000098 15 O 0.007206 0.046354 -0.010054 -0.004394 -0.224939 -0.047718 16 O -0.002847 0.020895 0.030857 0.003016 -0.142347 -0.001318 17 H 0.000105 -0.005495 0.004029 -0.003108 0.005645 0.005600 18 O 0.000382 -0.005104 0.003137 -0.004024 0.094548 0.079072 19 O 0.000325 -0.002059 -0.000623 0.000555 -0.014760 -0.010405 20 H 0.000042 0.002885 -0.000274 0.000359 -0.021728 -0.002448 7 8 9 10 11 12 1 H 0.006631 0.012888 -0.050159 -0.005106 0.002068 -0.000476 2 C 0.128326 -0.025684 -0.001015 -0.008093 -0.005413 -0.000731 3 H -0.000055 -0.018855 -0.013924 0.000020 0.000684 0.000050 4 H 0.012932 -0.007239 0.031482 0.002416 -0.002941 0.000024 5 C -0.198097 -0.029736 0.045908 0.005253 -0.037122 -0.000856 6 H -0.146419 -0.005268 -0.078924 -0.031311 0.006721 0.000044 7 C 5.791485 0.370405 -0.518075 -0.054731 0.017162 -0.004638 8 H 0.370405 0.703709 -0.282533 0.023561 -0.017311 -0.009984 9 C -0.518075 -0.282533 7.424267 0.197872 -0.059042 -0.007545 10 H -0.054731 0.023561 0.197872 0.559554 -0.055882 -0.001980 11 C 0.017162 -0.017311 -0.059042 -0.055882 5.950884 0.373270 12 H -0.004638 -0.009984 -0.007545 -0.001980 0.373270 0.344688 13 H 0.005091 -0.003847 0.013784 -0.002741 0.372095 0.014956 14 H -0.012777 -0.003098 -0.021288 -0.022171 0.412814 -0.009812 15 O -0.027468 0.028124 0.013130 0.005453 0.003232 0.000219 16 O 0.024758 -0.033490 -0.002709 -0.002225 -0.000853 -0.000082 17 H 0.011992 -0.000291 -0.000576 -0.000126 0.000159 0.000028 18 O -0.181813 -0.087668 0.022922 -0.013653 0.011205 0.011067 19 O -0.057855 0.014908 -0.014367 0.001967 0.009685 -0.000263 20 H 0.001229 0.002039 0.008659 0.000539 -0.002593 -0.000342 13 14 15 16 17 18 1 H -0.000509 0.001070 0.007206 -0.002847 0.000105 0.000382 2 C -0.000862 0.002049 0.046354 0.020895 -0.005495 -0.005104 3 H 0.001064 0.000016 -0.010054 0.030857 0.004029 0.003137 4 H -0.000214 -0.000177 -0.004394 0.003016 -0.003108 -0.004024 5 C 0.004137 -0.002066 -0.224939 -0.142347 0.005645 0.094548 6 H 0.002612 -0.000098 -0.047718 -0.001318 0.005600 0.079072 7 C 0.005091 -0.012777 -0.027468 0.024758 0.011992 -0.181813 8 H -0.003847 -0.003098 0.028124 -0.033490 -0.000291 -0.087668 9 C 0.013784 -0.021288 0.013130 -0.002709 -0.000576 0.022922 10 H -0.002741 -0.022171 0.005453 -0.002225 -0.000126 -0.013653 11 C 0.372095 0.412814 0.003232 -0.000853 0.000159 0.011205 12 H 0.014956 -0.009812 0.000219 -0.000082 0.000028 0.011067 13 H 0.364598 -0.018830 -0.000390 0.000458 -0.000059 -0.007834 14 H -0.018830 0.398674 -0.000629 0.000195 0.000031 0.004453 15 O -0.000390 -0.000629 8.882203 -0.186203 0.020361 -0.009131 16 O 0.000458 0.000195 -0.186203 8.401126 0.165237 -0.004395 17 H -0.000059 0.000031 0.020361 0.165237 0.666493 0.000443 18 O -0.007834 0.004453 -0.009131 -0.004395 0.000443 8.775277 19 O 0.000205 -0.000642 -0.003670 0.007487 -0.001607 -0.224888 20 H -0.000597 0.000074 0.006826 0.006867 -0.002637 0.025808 19 20 1 H 0.000325 0.000042 2 C -0.002059 0.002885 3 H -0.000623 -0.000274 4 H 0.000555 0.000359 5 C -0.014760 -0.021728 6 H -0.010405 -0.002448 7 C -0.057855 0.001229 8 H 0.014908 0.002039 9 C -0.014367 0.008659 10 H 0.001967 0.000539 11 C 0.009685 -0.002593 12 H -0.000263 -0.000342 13 H 0.000205 -0.000597 14 H -0.000642 0.000074 15 O -0.003670 0.006826 16 O 0.007487 0.006867 17 H -0.001607 -0.002637 18 O -0.224888 0.025808 19 O 8.526455 0.171249 20 H 0.171249 0.572668 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.018876 0.012071 -0.000366 -0.014633 -0.003210 -0.004126 2 C 0.012071 0.030951 0.002023 -0.016043 -0.008294 -0.001548 3 H -0.000366 0.002023 -0.003966 0.000211 -0.000564 -0.001341 4 H -0.014633 -0.016043 0.000211 0.021900 0.000508 0.004275 5 C -0.003210 -0.008294 -0.000564 0.000508 0.014607 -0.000375 6 H -0.004126 -0.001548 -0.001341 0.004275 -0.000375 -0.005722 7 C 0.013130 0.014067 -0.001172 -0.005887 -0.006068 -0.004034 8 H 0.001983 0.003110 -0.000538 -0.001202 -0.000056 0.002196 9 C -0.033715 -0.016214 0.003295 0.015492 -0.007667 0.001472 10 H -0.003520 -0.005748 -0.000278 0.001330 0.008253 0.002549 11 C 0.002843 0.001949 -0.000556 -0.001021 -0.004289 -0.001957 12 H -0.000347 -0.000249 0.000010 0.000027 -0.000245 0.000086 13 H -0.000160 -0.000464 -0.000047 -0.000007 0.000570 -0.000028 14 H 0.000912 0.000872 -0.000034 -0.000094 -0.000420 -0.000206 15 O 0.000410 0.000961 0.000343 -0.000709 0.001070 0.000470 16 O -0.000630 -0.000867 -0.000014 0.000970 0.000415 0.000394 17 H 0.000288 0.000430 0.000110 -0.000550 -0.000342 -0.000214 18 O -0.000727 -0.001658 -0.000064 0.000151 0.006573 -0.000472 19 O 0.000433 0.000938 0.000092 -0.000176 -0.001597 -0.000303 20 H 0.000105 0.000055 0.000048 -0.000124 0.000499 0.000185 7 8 9 10 11 12 1 H 0.013130 0.001983 -0.033715 -0.003520 0.002843 -0.000347 2 C 0.014067 0.003110 -0.016214 -0.005748 0.001949 -0.000249 3 H -0.001172 -0.000538 0.003295 -0.000278 -0.000556 0.000010 4 H -0.005887 -0.001202 0.015492 0.001330 -0.001021 0.000027 5 C -0.006068 -0.000056 -0.007667 0.008253 -0.004289 -0.000245 6 H -0.004034 0.002196 0.001472 0.002549 -0.001957 0.000086 7 C -0.019949 0.022939 -0.053715 -0.001157 0.028841 -0.003058 8 H 0.022939 0.030015 -0.034590 -0.001045 0.003722 0.000126 9 C -0.053715 -0.034590 1.338781 -0.035542 -0.099639 -0.000757 10 H -0.001157 -0.001045 -0.035542 -0.081201 0.006442 0.002124 11 C 0.028841 0.003722 -0.099639 0.006442 -0.020272 0.013564 12 H -0.003058 0.000126 -0.000757 0.002124 0.013564 0.038597 13 H 0.002831 0.001246 -0.011359 0.001296 0.002241 0.001296 14 H 0.006390 -0.000119 -0.009992 -0.002365 0.009511 -0.007016 15 O 0.000707 -0.001473 -0.001339 -0.000893 0.000572 0.000019 16 O -0.000691 -0.001279 0.000980 0.000209 -0.000105 0.000014 17 H 0.000277 0.000330 -0.000517 -0.000048 0.000026 -0.000004 18 O -0.024980 -0.012615 0.003494 0.001148 0.001933 0.000216 19 O 0.008085 0.002290 -0.002200 -0.000693 0.000342 -0.000303 20 H -0.001097 -0.000316 -0.000076 -0.000037 0.000144 -0.000038 13 14 15 16 17 18 1 H -0.000160 0.000912 0.000410 -0.000630 0.000288 -0.000727 2 C -0.000464 0.000872 0.000961 -0.000867 0.000430 -0.001658 3 H -0.000047 -0.000034 0.000343 -0.000014 0.000110 -0.000064 4 H -0.000007 -0.000094 -0.000709 0.000970 -0.000550 0.000151 5 C 0.000570 -0.000420 0.001070 0.000415 -0.000342 0.006573 6 H -0.000028 -0.000206 0.000470 0.000394 -0.000214 -0.000472 7 C 0.002831 0.006390 0.000707 -0.000691 0.000277 -0.024980 8 H 0.001246 -0.000119 -0.001473 -0.001279 0.000330 -0.012615 9 C -0.011359 -0.009992 -0.001339 0.000980 -0.000517 0.003494 10 H 0.001296 -0.002365 -0.000893 0.000209 -0.000048 0.001148 11 C 0.002241 0.009511 0.000572 -0.000105 0.000026 0.001933 12 H 0.001296 -0.007016 0.000019 0.000014 -0.000004 0.000216 13 H 0.001115 0.003275 -0.000005 -0.000002 -0.000003 0.001115 14 H 0.003275 0.012126 0.000041 -0.000018 0.000005 -0.000485 15 O -0.000005 0.000041 -0.000635 -0.000139 0.000183 0.000204 16 O -0.000002 -0.000018 -0.000139 0.000484 -0.000185 0.000739 17 H -0.000003 0.000005 0.000183 -0.000185 0.000336 -0.000073 18 O 0.001115 -0.000485 0.000204 0.000739 -0.000073 0.071652 19 O -0.000134 0.000173 -0.000114 -0.000516 0.000054 -0.006766 20 H 0.000003 0.000035 0.000028 -0.000003 0.000006 0.000269 19 20 1 H 0.000433 0.000105 2 C 0.000938 0.000055 3 H 0.000092 0.000048 4 H -0.000176 -0.000124 5 C -0.001597 0.000499 6 H -0.000303 0.000185 7 C 0.008085 -0.001097 8 H 0.002290 -0.000316 9 C -0.002200 -0.000076 10 H -0.000693 -0.000037 11 C 0.000342 0.000144 12 H -0.000303 -0.000038 13 H -0.000134 0.000003 14 H 0.000173 0.000035 15 O -0.000114 0.000028 16 O -0.000516 -0.000003 17 H 0.000054 0.000006 18 O -0.006766 0.000269 19 O 0.021192 0.000775 20 H 0.000775 -0.000396 Mulliken charges and spin densities: 1 2 1 H 0.290790 -0.010384 2 C -1.080255 0.016341 3 H 0.260737 -0.002807 4 H 0.244983 0.004418 5 C 0.493638 -0.000632 6 H 0.361957 -0.008702 7 C 0.831917 -0.024543 8 H 0.369371 0.014724 9 C -0.707867 1.056193 10 H 0.401383 -0.109177 11 C -0.978819 -0.055707 12 H 0.292363 0.044059 13 H 0.256883 0.002779 14 H 0.272212 0.012591 15 O -0.498513 -0.000302 16 O -0.284428 -0.000246 17 H 0.133776 0.000110 18 O -0.489805 0.039651 19 O -0.401699 0.021571 20 H 0.231376 0.000062 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.283745 0.007568 5 C 0.855595 -0.009334 7 C 1.201288 -0.009819 9 C -0.306484 0.947016 11 C -0.157361 0.003723 15 O -0.498513 -0.000302 16 O -0.150652 -0.000137 18 O -0.489805 0.039651 19 O -0.170323 0.021634 Electronic spatial extent (au): = 1365.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0560 Y= -3.7925 Z= 0.2261 Tot= 3.9433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8194 YY= -58.5064 ZZ= -54.8015 XY= 0.2679 XZ= 0.8190 YZ= 0.4123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5564 YY= -5.1306 ZZ= -1.4258 XY= 0.2679 XZ= 0.8190 YZ= 0.4123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6211 YYY= 2.6296 ZZZ= 0.4246 XYY= 12.9758 XXY= -3.3220 XXZ= 9.5302 XZZ= 6.0192 YZZ= 1.0201 YYZ= -3.3717 XYZ= -4.6904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.9688 YYYY= -596.7799 ZZZZ= -154.8540 XXXY= -18.2173 XXXZ= 40.2188 YYYX= 15.7547 YYYZ= -0.3585 ZZZX= 6.0732 ZZZY= 0.3259 XXYY= -248.7839 XXZZ= -190.9097 YYZZ= -123.6333 XXYZ= -4.4565 YYXZ= 1.2030 ZZXY= -2.0588 N-N= 5.077054026684D+02 E-N=-2.182843994227D+03 KE= 4.949950344209D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00115 5.15487 1.83939 1.71948 2 C(13) 0.00589 6.61775 2.36138 2.20744 3 H(1) -0.00003 -0.12255 -0.04373 -0.04088 4 H(1) 0.00097 4.33587 1.54715 1.44629 5 C(13) 0.00041 0.46081 0.16443 0.15371 6 H(1) -0.00007 -0.31925 -0.11392 -0.10649 7 C(13) -0.01629 -18.31317 -6.53459 -6.10861 8 H(1) 0.00809 36.14817 12.89856 12.05773 9 C(13) 0.03948 44.38373 15.83722 14.80482 10 H(1) -0.01275 -56.98279 -20.33287 -19.00741 11 C(13) -0.02585 -29.06384 -10.37070 -9.69465 12 H(1) 0.02971 132.78532 47.38110 44.29241 13 H(1) 0.01054 47.10016 16.80651 15.71092 14 H(1) 0.00431 19.28045 6.87974 6.43126 15 O(17) -0.00082 0.49788 0.17766 0.16608 16 O(17) 0.00100 -0.60571 -0.21613 -0.20204 17 H(1) 0.00001 0.05183 0.01849 0.01729 18 O(17) 0.11086 -67.20133 -23.97910 -22.41595 19 O(17) 0.00088 -0.53590 -0.19122 -0.17876 20 H(1) -0.00014 -0.62265 -0.22218 -0.20769 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005399 0.002921 -0.008320 2 Atom 0.013663 -0.005557 -0.008105 3 Atom 0.004871 -0.002843 -0.002028 4 Atom 0.003269 -0.001098 -0.002170 5 Atom 0.012102 -0.008730 -0.003372 6 Atom 0.006353 -0.005460 -0.000893 7 Atom 0.011271 -0.003048 -0.008223 8 Atom 0.002878 -0.001326 -0.001552 9 Atom -0.461149 0.370304 0.090845 10 Atom -0.068835 0.023978 0.044857 11 Atom 0.002817 0.002383 -0.005201 12 Atom 0.006090 0.001870 -0.007961 13 Atom -0.001977 -0.005844 0.007822 14 Atom 0.014903 -0.008790 -0.006113 15 Atom 0.004657 -0.001832 -0.002825 16 Atom 0.003391 -0.001880 -0.001512 17 Atom 0.002134 -0.001036 -0.001098 18 Atom -0.102101 0.033330 0.068770 19 Atom -0.018738 0.073486 -0.054748 20 Atom 0.003691 0.000567 -0.004258 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009026 -0.001350 0.001941 2 Atom -0.002623 0.002403 0.000352 3 Atom -0.003499 0.003947 -0.001282 4 Atom -0.002615 -0.000806 0.000489 5 Atom 0.001519 -0.005006 -0.001226 6 Atom -0.000520 -0.007090 -0.000451 7 Atom 0.006705 0.005655 0.005615 8 Atom 0.009259 0.011419 0.005749 9 Atom -0.288467 0.241376 -0.766174 10 Atom -0.007465 0.017995 0.035245 11 Atom -0.013691 -0.005085 -0.008628 12 Atom -0.011671 -0.003988 0.000244 13 Atom -0.003073 -0.010796 0.007070 14 Atom 0.003705 -0.005675 -0.001429 15 Atom -0.000712 -0.000540 -0.000320 16 Atom 0.001370 0.001840 0.000621 17 Atom 0.000253 0.000690 0.000063 18 Atom -0.000760 -0.008053 -0.129903 19 Atom 0.055326 0.001597 0.021472 20 Atom 0.002994 -0.001835 0.001055 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.615 -1.647 -1.539 -0.0231 -0.1829 0.9829 1 H(1) Bbb -0.0049 -2.594 -0.926 -0.865 0.6640 0.7322 0.1518 Bcc 0.0135 7.209 2.572 2.405 0.7474 -0.6561 -0.1046 Baa -0.0085 -1.143 -0.408 -0.381 -0.1318 -0.2314 0.9639 2 C(13) Bbb -0.0057 -0.770 -0.275 -0.257 0.1000 0.9643 0.2451 Bcc 0.0143 1.913 0.683 0.638 0.9862 -0.1287 0.1039 Baa -0.0043 -2.281 -0.814 -0.761 0.4609 0.8188 -0.3422 3 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 -0.2028 0.4726 0.8577 Bcc 0.0079 4.239 1.512 1.414 0.8640 -0.3259 0.3838 Baa -0.0024 -1.287 -0.459 -0.429 0.2345 0.7130 -0.6608 4 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.3761 0.5603 0.7380 Bcc 0.0046 2.466 0.880 0.822 0.8964 -0.4216 -0.1368 Baa -0.0090 -1.209 -0.431 -0.403 -0.0253 0.9813 0.1910 5 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 0.2954 -0.1752 0.9392 Bcc 0.0137 1.842 0.657 0.614 0.9551 0.0802 -0.2854 Baa -0.0060 -3.209 -1.145 -1.070 0.3438 0.7658 0.5435 6 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.3924 -0.6430 0.6577 Bcc 0.0107 5.706 2.036 1.903 0.8531 -0.0129 -0.5215 Baa -0.0119 -1.596 -0.570 -0.532 -0.0669 -0.4980 0.8646 7 C(13) Bbb -0.0043 -0.572 -0.204 -0.191 -0.4829 0.7744 0.4087 Bcc 0.0162 2.169 0.774 0.723 0.8731 0.3902 0.2923 Baa -0.0114 -6.073 -2.167 -2.026 0.7027 -0.2709 -0.6579 8 H(1) Bbb -0.0069 -3.676 -1.312 -1.226 -0.1726 0.8321 -0.5271 Bcc 0.0183 9.748 3.478 3.252 0.6902 0.4839 0.5380 Baa -0.5519 -74.054 -26.424 -24.702 0.9605 0.0786 -0.2670 9 C(13) Bbb -0.5481 -73.556 -26.247 -24.536 0.1504 0.6607 0.7354 Bcc 1.1000 147.611 52.671 49.238 -0.2342 0.7465 -0.6228 Baa -0.0735 -39.197 -13.986 -13.075 0.9712 0.1433 -0.1904 10 H(1) Bbb 0.0016 0.834 0.298 0.278 -0.2270 0.7993 -0.5564 Bcc 0.0719 38.362 13.689 12.796 0.0725 0.5836 0.8088 Baa -0.0184 -2.464 -0.879 -0.822 0.5313 0.5996 0.5984 11 C(13) Bbb 0.0017 0.234 0.084 0.078 -0.5136 -0.3337 0.7904 Bcc 0.0166 2.229 0.796 0.744 -0.6737 0.7274 -0.1307 Baa -0.0105 -5.601 -1.999 -1.868 0.4976 0.4550 0.7385 12 H(1) Bbb -0.0058 -3.081 -1.099 -1.028 -0.4014 -0.6339 0.6611 Bcc 0.0163 8.682 3.098 2.896 0.7689 -0.6254 -0.1328 Baa -0.0099 -5.263 -1.878 -1.755 -0.5642 0.5881 -0.5795 13 H(1) Bbb -0.0074 -3.960 -1.413 -1.321 0.6556 0.7457 0.1185 Bcc 0.0173 9.223 3.291 3.077 -0.5018 0.3131 0.8063 Baa -0.0095 -5.073 -1.810 -1.692 -0.0847 0.9611 0.2630 14 H(1) Bbb -0.0074 -3.966 -1.415 -1.323 0.2754 -0.2311 0.9331 Bcc 0.0169 9.039 3.225 3.015 0.9576 0.1515 -0.2451 Baa -0.0030 0.216 0.077 0.072 0.0964 0.3197 0.9426 15 O(17) Bbb -0.0018 0.129 0.046 0.043 0.0767 0.9418 -0.3273 Bcc 0.0048 -0.345 -0.123 -0.115 0.9924 -0.1038 -0.0662 Baa -0.0023 0.170 0.061 0.057 0.0018 0.7995 -0.6007 16 O(17) Bbb -0.0020 0.146 0.052 0.049 -0.3903 0.5536 0.7356 Bcc 0.0044 -0.316 -0.113 -0.105 0.9207 0.2332 0.3130 Baa -0.0012 -0.662 -0.236 -0.221 -0.1955 -0.0612 0.9788 17 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 -0.0884 0.9951 0.0446 Bcc 0.0023 1.225 0.437 0.409 0.9767 0.0778 0.2000 Baa -0.1037 7.501 2.677 2.502 0.9703 0.1692 0.1728 18 O(17) Bbb -0.0786 5.687 2.029 1.897 -0.2411 0.7345 0.6343 Bcc 0.1823 -13.189 -4.706 -4.399 -0.0196 -0.6571 0.7535 Baa -0.0609 4.406 1.572 1.470 0.3360 -0.2820 0.8986 19 O(17) Bbb -0.0411 2.974 1.061 0.992 0.8457 -0.3297 -0.4197 Bcc 0.1020 -7.380 -2.633 -2.462 0.4146 0.9010 0.1277 Baa -0.0052 -2.785 -0.994 -0.929 0.2920 -0.3156 0.9028 20 H(1) Bbb -0.0004 -0.212 -0.076 -0.071 -0.4083 0.8125 0.4161 Bcc 0.0056 2.997 1.070 1.000 0.8649 0.4901 -0.1084 --------------------------------------------------------------------------------- 1\1\GINC-NODE347\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.06729707 65,-2.741286164,-0.2429543596\C,0.8985913369,-2.0865811473,0.012479940 7\H,0.9798391637,-2.0519722847,1.0978993101\H,1.8111820992,-2.51779315 5,-0.3990618031\C,0.6704628634,-0.7010357086,-0.5612204517\H,0.5263464 452,-0.7559405915,-1.6437009581\C,-0.5432339263,0.0158395561,0.0332407 904\H,-0.3884950296,0.1900476716,1.1024725578\C,-1.8076683851,-0.72654 55499,-0.2000963579\H,-1.8749679636,-1.3763184878,-1.0643257352\C,-3.0 440291002,-0.3528090376,0.5252939462\H,-3.4589310682,0.5832361481,0.13 2170716\H,-2.8448433395,-0.1798423477,1.585384403\H,-3.8137241638,-1.1 178295784,0.4337460476\O,1.8438341092,0.1138527361,-0.4892732058\O,2.2 514401556,0.2321257885,0.8754827383\H,3.0531177899,-0.2999128788,0.878 5075579\O,-0.7093399509,1.3020654341,-0.5873046002\O,0.0794220063,2.27 08320203,0.0951234781\H,0.9640038812,2.0813105765,-0.2437060147\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8359507\S2=0.754862\S2-1=0.\S2A= 0.750018\RMSD=4.292e-09\RMSF=7.543e-06\Dipole=0.4051746,-1.4946656,0.0 931453\Quadrupole=4.8828566,-3.8143789,-1.0684777,0.140686,0.5809829,0 .3128315\PG=C01 [X(C5H11O4)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 3 days 4 hours 2 minutes 9.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 08:00:38 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p290.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0672970765,-2.741286164,-0.2429543596 C,0,0.8985913369,-2.0865811473,0.0124799407 H,0,0.9798391637,-2.0519722847,1.0978993101 H,0,1.8111820992,-2.517793155,-0.3990618031 C,0,0.6704628634,-0.7010357086,-0.5612204517 H,0,0.5263464452,-0.7559405915,-1.6437009581 C,0,-0.5432339263,0.0158395561,0.0332407904 H,0,-0.3884950296,0.1900476716,1.1024725578 C,0,-1.8076683851,-0.7265455499,-0.2000963579 H,0,-1.8749679636,-1.3763184878,-1.0643257352 C,0,-3.0440291002,-0.3528090376,0.5252939462 H,0,-3.4589310682,0.5832361481,0.132170716 H,0,-2.8448433395,-0.1798423477,1.585384403 H,0,-3.8137241638,-1.1178295784,0.4337460476 O,0,1.8438341092,0.1138527361,-0.4892732058 O,0,2.2514401556,0.2321257885,0.8754827383 H,0,3.0531177899,-0.2999128788,0.8785075579 O,0,-0.7093399509,1.3020654341,-0.5873046002 O,0,0.0794220063,2.2708320203,0.0951234781 H,0,0.9640038812,2.0813105765,-0.2437060147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5298 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4304 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4847 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4377 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4814 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4292 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9622 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4235 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.966 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0576 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2304 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2291 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0517 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0485 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1494 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.3887 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6019 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 112.2085 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.6776 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 100.75 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.3644 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.0041 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.3506 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.0698 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7063 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.1958 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.3262 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.5668 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.5089 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.3478 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.8261 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.2816 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.8063 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.3604 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.5796 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7633 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.2155 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.2369 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.7493 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.8717 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -56.6418 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.4173 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -168.1526 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.3631 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.304 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 72.1261 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.7219 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.219 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -48.7889 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 63.6371 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -60.1789 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -178.4605 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -173.7959 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 62.3881 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -55.8936 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -64.2303 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 171.9537 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 53.6721 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.8017 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) -176.2234 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) 69.8128 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -27.0221 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 167.3851 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -150.4462 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 43.961 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 93.4465 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -72.1463 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -86.7341 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 32.8902 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 151.3357 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 73.4976 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -44.64 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -166.4866 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -91.9838 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 149.8787 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 28.0321 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 109.1935 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 77.4948 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 0.067297 -2.741286 -0.242954 2 6 0 0.898591 -2.086581 0.012480 3 1 0 0.979839 -2.051972 1.097899 4 1 0 1.811182 -2.517793 -0.399062 5 6 0 0.670463 -0.701036 -0.561220 6 1 0 0.526346 -0.755941 -1.643701 7 6 0 -0.543234 0.015840 0.033241 8 1 0 -0.388495 0.190048 1.102473 9 6 0 -1.807668 -0.726546 -0.200096 10 1 0 -1.874968 -1.376318 -1.064326 11 6 0 -3.044029 -0.352809 0.525294 12 1 0 -3.458931 0.583236 0.132171 13 1 0 -2.844843 -0.179842 1.585384 14 1 0 -3.813724 -1.117830 0.433746 15 8 0 1.843834 0.113853 -0.489273 16 8 0 2.251440 0.232126 0.875483 17 1 0 3.053118 -0.299913 0.878508 18 8 0 -0.709340 1.302065 -0.587305 19 8 0 0.079422 2.270832 0.095123 20 1 0 0.964004 2.081311 -0.243706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088547 0.000000 3 H 1.762321 1.089006 0.000000 4 H 1.765065 1.090015 1.774546 0.000000 5 C 2.151215 1.516875 2.161810 2.151312 0.000000 6 H 2.472734 2.156874 3.066223 2.510787 1.093411 7 C 2.837389 2.549405 2.780125 3.485607 1.529822 8 H 3.257397 2.833322 2.626597 3.798103 2.164092 9 C 2.752546 3.036236 3.348395 4.042800 2.504435 10 H 2.512007 3.058858 3.644400 3.915768 2.681108 11 C 3.996921 4.337419 4.405286 5.395801 3.885772 12 H 4.860808 5.111776 5.251632 6.137808 4.379731 13 H 4.287701 4.485865 4.286106 5.575178 4.151739 14 H 4.260969 4.829271 4.928689 5.856026 4.612115 15 O 3.371732 2.446865 2.820709 2.633394 1.430391 16 O 3.855199 2.819818 2.623651 3.062735 2.331179 17 H 4.016604 2.929876 2.723294 2.844922 2.812607 18 O 4.131638 3.798435 4.116164 4.580370 2.432478 19 O 5.023522 4.434514 4.528018 5.116067 3.100341 20 H 4.905255 4.176270 4.345593 4.679060 2.815747 6 7 8 9 10 6 H 0.000000 7 C 2.133490 0.000000 8 H 3.045209 1.094326 0.000000 9 C 2.744537 1.484714 2.133280 0.000000 10 H 2.546931 2.217267 3.059104 1.083340 0.000000 11 C 4.196979 2.575266 2.771225 1.481370 2.222873 12 H 4.563940 2.972039 3.244019 2.133682 2.789336 13 H 4.703595 2.782957 2.530547 2.136014 3.064829 14 H 4.825242 3.484497 3.726920 2.139888 2.463699 15 O 1.955765 2.445551 2.742764 3.758106 4.047318 16 O 3.209129 2.926834 2.650010 4.307236 4.834997 17 H 3.599176 3.707819 3.483521 4.997264 5.405486 18 O 2.622648 1.437722 2.048139 2.339128 2.959726 19 O 3.519177 2.340197 2.358678 3.554228 4.297170 20 H 3.193982 2.571893 2.686694 3.945646 4.548448 11 12 13 14 15 11 C 0.000000 12 H 1.096754 0.000000 13 H 1.092421 1.752490 0.000000 14 H 1.089067 1.763647 1.773364 0.000000 15 O 5.013814 5.359648 5.135578 5.863188 0.000000 16 O 5.339174 5.769240 5.161955 6.229264 1.429227 17 H 6.107598 6.613906 5.941383 6.929669 1.872002 18 O 3.070384 2.931657 3.387773 4.066404 2.817828 19 O 4.101766 3.920369 4.096097 5.172454 2.847320 20 H 4.751908 4.684855 4.792254 5.789657 2.169169 16 17 18 19 20 16 O 0.000000 17 H 0.962165 0.000000 18 O 3.471417 4.344080 0.000000 19 O 3.079439 4.008153 1.423503 0.000000 20 H 2.515862 3.360653 1.877595 0.966027 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 0.091105 -2.740487 -0.249110 2 6 0 0.916395 -2.080905 0.013156 3 1 0 0.992034 -2.050244 1.099099 4 1 0 1.834085 -2.503834 -0.395631 5 6 0 0.681133 -0.694650 -0.555932 6 1 0 0.542759 -0.746069 -1.639333 7 6 0 -0.540611 0.011009 0.035457 8 1 0 -0.392409 0.181859 1.106156 9 6 0 -1.798502 -0.739452 -0.207225 10 1 0 -1.856857 -1.386079 -1.074459 11 6 0 -3.041086 -0.377630 0.513558 12 1 0 -3.460769 0.557046 0.122257 13 1 0 -2.848384 -0.207664 1.575331 14 1 0 -3.804793 -1.147766 0.415025 15 8 0 1.848239 0.128332 -0.474789 16 8 0 2.248243 0.243830 0.892452 17 1 0 3.053705 -0.282449 0.897255 18 8 0 -0.712906 1.298588 -0.580578 19 8 0 0.065485 2.270134 0.109761 20 1 0 0.953069 2.088382 -0.225454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0853370 1.2468263 0.8883123 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 507.7170913144 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 = 507.7054026684 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-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-p290.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 = 0.7549 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) = -497.835950742 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 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 0.11334409D+03 **** Warning!!: The largest beta MO coefficient is 0.12717222D+03 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= 6.16D+01 1.30D+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= 1.04D+01 2.61D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.31D-01 8.60D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-02 1.05D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-04 8.79D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-06 1.17D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-08 1.29D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-10 8.68D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.53D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.65D-14 1.03D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.48D-15 3.89D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.90D-15 2.80D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.19D-15 4.56D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-15 2.64D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.06D-15 5.59D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 7.94D-15 6.15D-09. 1 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 9.91D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 496 with 63 vectors. Isotropic polarizability for W= 0.000000 84.04 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 -- -19.32883 -19.32283 -19.30304 -19.29118 -10.35337 Alpha occ. eigenvalues -- -10.34227 -10.30879 -10.29029 -10.28362 -1.25052 Alpha occ. eigenvalues -- -1.22119 -1.03627 -1.00501 -0.89441 -0.86066 Alpha occ. eigenvalues -- -0.78823 -0.72006 -0.68551 -0.63252 -0.62812 Alpha occ. eigenvalues -- -0.58947 -0.56834 -0.55958 -0.54204 -0.52540 Alpha occ. eigenvalues -- -0.50103 -0.49367 -0.48624 -0.48107 -0.47144 Alpha occ. eigenvalues -- -0.44846 -0.43482 -0.40880 -0.38732 -0.36737 Alpha occ. eigenvalues -- -0.34530 -0.29240 Alpha virt. eigenvalues -- 0.02465 0.03207 0.03622 0.04315 0.05112 Alpha virt. eigenvalues -- 0.05290 0.05894 0.06177 0.06735 0.07671 Alpha virt. eigenvalues -- 0.08123 0.08951 0.10103 0.10538 0.11235 Alpha virt. eigenvalues -- 0.11547 0.11947 0.12083 0.12410 0.12744 Alpha virt. eigenvalues -- 0.12984 0.13914 0.14288 0.14527 0.15139 Alpha virt. eigenvalues -- 0.15290 0.16184 0.16525 0.16786 0.17549 Alpha virt. eigenvalues -- 0.18456 0.18686 0.19998 0.20485 0.20908 Alpha virt. eigenvalues -- 0.21402 0.21941 0.22185 0.22706 0.23156 Alpha virt. eigenvalues -- 0.23236 0.23832 0.24251 0.24785 0.25281 Alpha virt. eigenvalues -- 0.25850 0.26511 0.26952 0.27270 0.28328 Alpha virt. eigenvalues -- 0.28377 0.28690 0.28970 0.30249 0.30737 Alpha virt. eigenvalues -- 0.31529 0.31657 0.32299 0.32497 0.32880 Alpha virt. eigenvalues -- 0.33762 0.34026 0.34560 0.34925 0.35667 Alpha virt. eigenvalues -- 0.36200 0.36861 0.37300 0.37864 0.38272 Alpha virt. eigenvalues -- 0.38678 0.39085 0.39573 0.40096 0.40274 Alpha virt. eigenvalues -- 0.40701 0.40854 0.41193 0.42042 0.42118 Alpha virt. eigenvalues -- 0.43372 0.43703 0.43956 0.44321 0.44828 Alpha virt. eigenvalues -- 0.45123 0.45440 0.45692 0.46111 0.47191 Alpha virt. eigenvalues -- 0.47630 0.47922 0.48713 0.49138 0.49453 Alpha virt. eigenvalues -- 0.50476 0.50729 0.51105 0.52029 0.52413 Alpha virt. eigenvalues -- 0.53231 0.53900 0.54046 0.54539 0.55186 Alpha virt. eigenvalues -- 0.55881 0.56243 0.56969 0.57112 0.57992 Alpha virt. eigenvalues -- 0.58200 0.58666 0.59031 0.60602 0.61131 Alpha virt. eigenvalues -- 0.61676 0.63177 0.63693 0.64788 0.65247 Alpha virt. eigenvalues -- 0.65666 0.66693 0.67114 0.67857 0.68525 Alpha virt. eigenvalues -- 0.69941 0.70200 0.71073 0.71645 0.73355 Alpha virt. eigenvalues -- 0.74043 0.74531 0.75045 0.75695 0.76680 Alpha virt. eigenvalues -- 0.77244 0.77589 0.78657 0.79199 0.79745 Alpha virt. eigenvalues -- 0.79847 0.80973 0.81465 0.82735 0.82970 Alpha virt. eigenvalues -- 0.84216 0.84437 0.84581 0.85520 0.86674 Alpha virt. eigenvalues -- 0.86824 0.88052 0.88118 0.88945 0.89689 Alpha virt. eigenvalues -- 0.90056 0.90462 0.90535 0.91489 0.92596 Alpha virt. eigenvalues -- 0.92694 0.93341 0.94028 0.94587 0.95283 Alpha virt. eigenvalues -- 0.96280 0.96553 0.97102 0.97691 0.98041 Alpha virt. eigenvalues -- 0.98336 0.99517 1.00086 1.00706 1.01135 Alpha virt. eigenvalues -- 1.01920 1.02167 1.02861 1.04680 1.04830 Alpha virt. eigenvalues -- 1.04977 1.05702 1.06844 1.07005 1.07902 Alpha virt. eigenvalues -- 1.08964 1.09469 1.09976 1.10347 1.10955 Alpha virt. eigenvalues -- 1.11009 1.11769 1.12910 1.13418 1.14079 Alpha virt. eigenvalues -- 1.14765 1.15508 1.16520 1.17491 1.18027 Alpha virt. eigenvalues -- 1.18266 1.19516 1.20190 1.21064 1.21545 Alpha virt. eigenvalues -- 1.21845 1.22894 1.23527 1.24374 1.25080 Alpha virt. eigenvalues -- 1.25704 1.26591 1.27123 1.27979 1.28803 Alpha virt. eigenvalues -- 1.28947 1.29657 1.31020 1.31400 1.32743 Alpha virt. eigenvalues -- 1.33917 1.34018 1.35578 1.35716 1.36301 Alpha virt. eigenvalues -- 1.37892 1.38638 1.39381 1.39829 1.40624 Alpha virt. eigenvalues -- 1.42153 1.42785 1.43882 1.43999 1.44933 Alpha virt. eigenvalues -- 1.45790 1.46992 1.47567 1.48351 1.49223 Alpha virt. eigenvalues -- 1.49547 1.50168 1.51909 1.52376 1.53193 Alpha virt. eigenvalues -- 1.54941 1.55074 1.55417 1.55845 1.56928 Alpha virt. eigenvalues -- 1.58019 1.58426 1.59430 1.60173 1.60637 Alpha virt. eigenvalues -- 1.60696 1.61777 1.61983 1.62542 1.63449 Alpha virt. eigenvalues -- 1.63595 1.65004 1.66640 1.67459 1.68305 Alpha virt. eigenvalues -- 1.69040 1.69568 1.71292 1.71374 1.72243 Alpha virt. eigenvalues -- 1.72855 1.73146 1.74094 1.75220 1.75802 Alpha virt. eigenvalues -- 1.76723 1.77320 1.77498 1.79014 1.79845 Alpha virt. eigenvalues -- 1.80412 1.81153 1.82049 1.83698 1.83898 Alpha virt. eigenvalues -- 1.84928 1.86269 1.87142 1.88082 1.88987 Alpha virt. eigenvalues -- 1.89805 1.90912 1.91176 1.92155 1.92514 Alpha virt. eigenvalues -- 1.94189 1.94685 1.95560 1.97750 1.98926 Alpha virt. eigenvalues -- 2.00124 2.01845 2.02154 2.03463 2.03740 Alpha virt. eigenvalues -- 2.06591 2.06982 2.08161 2.10308 2.10935 Alpha virt. eigenvalues -- 2.11951 2.12594 2.13446 2.14327 2.14839 Alpha virt. eigenvalues -- 2.15009 2.16351 2.16663 2.17873 2.19471 Alpha virt. eigenvalues -- 2.20767 2.22590 2.23466 2.23803 2.24534 Alpha virt. eigenvalues -- 2.26344 2.27374 2.28465 2.30254 2.30689 Alpha virt. eigenvalues -- 2.32008 2.32654 2.34298 2.34722 2.35504 Alpha virt. eigenvalues -- 2.37511 2.38457 2.38989 2.41751 2.44344 Alpha virt. eigenvalues -- 2.45408 2.45875 2.47704 2.49790 2.50959 Alpha virt. eigenvalues -- 2.53595 2.53981 2.55635 2.56429 2.59573 Alpha virt. eigenvalues -- 2.62349 2.63482 2.65073 2.66177 2.68864 Alpha virt. eigenvalues -- 2.70655 2.71698 2.72791 2.75447 2.76903 Alpha virt. eigenvalues -- 2.77230 2.79338 2.80373 2.81572 2.84937 Alpha virt. eigenvalues -- 2.85330 2.87674 2.88992 2.90032 2.91408 Alpha virt. eigenvalues -- 2.96242 2.96988 2.98458 2.99204 3.01929 Alpha virt. eigenvalues -- 3.03559 3.04913 3.08017 3.08431 3.10447 Alpha virt. eigenvalues -- 3.13305 3.13614 3.16252 3.16756 3.17877 Alpha virt. eigenvalues -- 3.20076 3.21778 3.22433 3.23924 3.24541 Alpha virt. eigenvalues -- 3.25480 3.26885 3.29763 3.30719 3.33562 Alpha virt. eigenvalues -- 3.34401 3.36384 3.38216 3.39808 3.40853 Alpha virt. eigenvalues -- 3.41911 3.43847 3.44833 3.45574 3.46914 Alpha virt. eigenvalues -- 3.47288 3.47848 3.49325 3.50821 3.52401 Alpha virt. eigenvalues -- 3.53501 3.55221 3.55672 3.58263 3.58390 Alpha virt. eigenvalues -- 3.60197 3.60724 3.64643 3.65364 3.66613 Alpha virt. eigenvalues -- 3.66977 3.69105 3.71178 3.71870 3.73580 Alpha virt. eigenvalues -- 3.73866 3.75256 3.76540 3.77331 3.78335 Alpha virt. eigenvalues -- 3.78787 3.82295 3.82449 3.83847 3.84794 Alpha virt. eigenvalues -- 3.86952 3.89354 3.90133 3.92340 3.92734 Alpha virt. eigenvalues -- 3.94261 3.95251 3.96488 3.98668 3.99299 Alpha virt. eigenvalues -- 4.01612 4.02661 4.03684 4.04605 4.05591 Alpha virt. eigenvalues -- 4.06902 4.07840 4.09486 4.10710 4.12084 Alpha virt. eigenvalues -- 4.13305 4.14038 4.14689 4.15549 4.17767 Alpha virt. eigenvalues -- 4.18862 4.20233 4.20923 4.22821 4.25210 Alpha virt. eigenvalues -- 4.26038 4.27353 4.29419 4.31031 4.33083 Alpha virt. eigenvalues -- 4.34220 4.36249 4.37510 4.38804 4.40247 Alpha virt. eigenvalues -- 4.42474 4.43075 4.43610 4.46478 4.47515 Alpha virt. eigenvalues -- 4.48393 4.48886 4.50984 4.51756 4.52818 Alpha virt. eigenvalues -- 4.54605 4.54915 4.56811 4.58760 4.60939 Alpha virt. eigenvalues -- 4.61718 4.61946 4.64675 4.67159 4.67935 Alpha virt. eigenvalues -- 4.69334 4.71584 4.73570 4.74343 4.75681 Alpha virt. eigenvalues -- 4.77127 4.77604 4.78889 4.83897 4.84811 Alpha virt. eigenvalues -- 4.86567 4.87026 4.91009 4.93176 4.94370 Alpha virt. eigenvalues -- 4.95223 4.96805 4.97665 4.98704 4.99986 Alpha virt. eigenvalues -- 5.02900 5.04144 5.05792 5.06987 5.09768 Alpha virt. eigenvalues -- 5.10615 5.11118 5.12167 5.14277 5.15469 Alpha virt. eigenvalues -- 5.18208 5.18325 5.19796 5.22367 5.24043 Alpha virt. eigenvalues -- 5.24183 5.25311 5.27025 5.28932 5.32918 Alpha virt. eigenvalues -- 5.33988 5.35300 5.36483 5.38374 5.40997 Alpha virt. eigenvalues -- 5.43319 5.46021 5.50943 5.52071 5.53050 Alpha virt. eigenvalues -- 5.57776 5.61267 5.61889 5.63687 5.67483 Alpha virt. eigenvalues -- 5.72021 5.77163 5.78065 5.83799 5.86174 Alpha virt. eigenvalues -- 5.87820 5.90791 5.94202 5.97116 5.98308 Alpha virt. eigenvalues -- 5.99792 6.03160 6.04886 6.11743 6.16645 Alpha virt. eigenvalues -- 6.17472 6.27972 6.29459 6.32845 6.36320 Alpha virt. eigenvalues -- 6.38086 6.39479 6.42789 6.47880 6.48870 Alpha virt. eigenvalues -- 6.51229 6.55172 6.55641 6.57073 6.59694 Alpha virt. eigenvalues -- 6.61807 6.63302 6.66729 6.67958 6.74369 Alpha virt. eigenvalues -- 6.75375 6.78572 6.80119 6.82977 6.89134 Alpha virt. eigenvalues -- 6.91664 6.93579 6.96633 6.98959 6.99170 Alpha virt. eigenvalues -- 7.00533 7.02159 7.03536 7.06207 7.08897 Alpha virt. eigenvalues -- 7.11390 7.11423 7.13820 7.18207 7.20522 Alpha virt. eigenvalues -- 7.27367 7.29119 7.37710 7.39242 7.45388 Alpha virt. eigenvalues -- 7.52604 7.61935 7.67629 7.74198 7.77425 Alpha virt. eigenvalues -- 7.80682 7.87319 8.19098 8.22614 8.34890 Alpha virt. eigenvalues -- 8.35910 14.80041 15.30834 15.46266 15.65294 Alpha virt. eigenvalues -- 16.46794 17.09587 17.60267 18.63248 19.56184 Beta occ. eigenvalues -- -19.32884 -19.32281 -19.30158 -19.29076 -10.35332 Beta occ. eigenvalues -- -10.34304 -10.29778 -10.29017 -10.28428 -1.25040 Beta occ. eigenvalues -- -1.21868 -1.03579 -1.00102 -0.88337 -0.85197 Beta occ. eigenvalues -- -0.78589 -0.71538 -0.67066 -0.62842 -0.62655 Beta occ. eigenvalues -- -0.58648 -0.56501 -0.55862 -0.53744 -0.52002 Beta occ. eigenvalues -- -0.49145 -0.48835 -0.48507 -0.47852 -0.46622 Beta occ. eigenvalues -- -0.44707 -0.43024 -0.40802 -0.38696 -0.36463 Beta occ. eigenvalues -- -0.34293 Beta virt. eigenvalues -- -0.00361 0.02526 0.03391 0.03766 0.04487 Beta virt. eigenvalues -- 0.05276 0.05439 0.06172 0.06435 0.06836 Beta virt. eigenvalues -- 0.07822 0.08268 0.09047 0.10178 0.10657 Beta virt. eigenvalues -- 0.11367 0.11692 0.12068 0.12196 0.12759 Beta virt. eigenvalues -- 0.12955 0.13297 0.14003 0.14379 0.14677 Beta virt. eigenvalues -- 0.15268 0.15545 0.16334 0.16795 0.17048 Beta virt. eigenvalues -- 0.17891 0.18548 0.18751 0.20152 0.20641 Beta virt. eigenvalues -- 0.20993 0.21542 0.22110 0.22285 0.22861 Beta virt. eigenvalues -- 0.23312 0.23647 0.23964 0.24430 0.24906 Beta virt. eigenvalues -- 0.25390 0.25937 0.26641 0.27174 0.27499 Beta virt. eigenvalues -- 0.28453 0.28487 0.28883 0.29025 0.30370 Beta virt. eigenvalues -- 0.30936 0.31657 0.31862 0.32345 0.32665 Beta virt. eigenvalues -- 0.33027 0.33876 0.34110 0.34622 0.35103 Beta virt. eigenvalues -- 0.36135 0.36478 0.36994 0.37410 0.38049 Beta virt. eigenvalues -- 0.38395 0.38756 0.39192 0.39739 0.40270 Beta virt. eigenvalues -- 0.40369 0.40823 0.40869 0.41656 0.42113 Beta virt. eigenvalues -- 0.42340 0.43553 0.43788 0.43986 0.44339 Beta virt. eigenvalues -- 0.44941 0.45331 0.45478 0.45894 0.46131 Beta virt. eigenvalues -- 0.47320 0.47775 0.48010 0.48843 0.49291 Beta virt. eigenvalues -- 0.49570 0.50525 0.50800 0.51168 0.52146 Beta virt. eigenvalues -- 0.52506 0.53298 0.53972 0.54180 0.54568 Beta virt. eigenvalues -- 0.55215 0.55998 0.56357 0.57035 0.57125 Beta virt. eigenvalues -- 0.58259 0.58344 0.58745 0.59047 0.60625 Beta virt. eigenvalues -- 0.61309 0.61714 0.63226 0.63791 0.64861 Beta virt. eigenvalues -- 0.65187 0.65834 0.66706 0.67160 0.67902 Beta virt. eigenvalues -- 0.68703 0.69977 0.70309 0.71027 0.71642 Beta virt. eigenvalues -- 0.73427 0.74078 0.74597 0.75222 0.75684 Beta virt. eigenvalues -- 0.76899 0.77351 0.77692 0.78791 0.79274 Beta virt. eigenvalues -- 0.79726 0.79894 0.81071 0.81557 0.82758 Beta virt. eigenvalues -- 0.83036 0.84239 0.84559 0.84808 0.85573 Beta virt. eigenvalues -- 0.86714 0.86907 0.88142 0.88182 0.89001 Beta virt. eigenvalues -- 0.89828 0.90079 0.90488 0.90735 0.91552 Beta virt. eigenvalues -- 0.92648 0.92713 0.93366 0.94090 0.94677 Beta virt. eigenvalues -- 0.95364 0.96403 0.96606 0.97124 0.97807 Beta virt. eigenvalues -- 0.97994 0.98412 0.99582 1.00196 1.00737 Beta virt. eigenvalues -- 1.01258 1.01961 1.02210 1.02913 1.04671 Beta virt. eigenvalues -- 1.04874 1.05044 1.05683 1.06842 1.07069 Beta virt. eigenvalues -- 1.07867 1.09029 1.09534 1.10011 1.10278 Beta virt. eigenvalues -- 1.11038 1.11185 1.11871 1.12891 1.13409 Beta virt. eigenvalues -- 1.14077 1.14742 1.15587 1.16632 1.17502 Beta virt. eigenvalues -- 1.18104 1.18374 1.19638 1.20191 1.21014 Beta virt. eigenvalues -- 1.21657 1.21860 1.23091 1.23583 1.24413 Beta virt. eigenvalues -- 1.25125 1.25653 1.26565 1.27152 1.27988 Beta virt. eigenvalues -- 1.28834 1.28969 1.29731 1.31026 1.31475 Beta virt. eigenvalues -- 1.32698 1.33891 1.34060 1.35616 1.35765 Beta virt. eigenvalues -- 1.36300 1.37957 1.38678 1.39459 1.39851 Beta virt. eigenvalues -- 1.40784 1.42211 1.42907 1.43916 1.44034 Beta virt. eigenvalues -- 1.44987 1.45800 1.47095 1.47707 1.48422 Beta virt. eigenvalues -- 1.49356 1.49641 1.50545 1.51923 1.52449 Beta virt. eigenvalues -- 1.53219 1.55016 1.55184 1.55456 1.56005 Beta virt. eigenvalues -- 1.57111 1.58122 1.58640 1.59456 1.60246 Beta virt. eigenvalues -- 1.60773 1.60794 1.61980 1.62073 1.62638 Beta virt. eigenvalues -- 1.63630 1.63649 1.65054 1.66835 1.67641 Beta virt. eigenvalues -- 1.68626 1.69090 1.69693 1.71389 1.71625 Beta virt. eigenvalues -- 1.72274 1.72890 1.73174 1.74205 1.75422 Beta virt. eigenvalues -- 1.75922 1.76965 1.77453 1.77574 1.79471 Beta virt. eigenvalues -- 1.79953 1.80629 1.81345 1.82195 1.83930 Beta virt. eigenvalues -- 1.84173 1.85000 1.86372 1.87291 1.88190 Beta virt. eigenvalues -- 1.89144 1.89872 1.91167 1.91295 1.92196 Beta virt. eigenvalues -- 1.92684 1.94354 1.94779 1.95681 1.97783 Beta virt. eigenvalues -- 1.99186 2.00204 2.01946 2.02257 2.03642 Beta virt. eigenvalues -- 2.03971 2.06649 2.07307 2.08244 2.10375 Beta virt. eigenvalues -- 2.11640 2.12403 2.12676 2.13533 2.14503 Beta virt. eigenvalues -- 2.14896 2.15067 2.16542 2.16962 2.17944 Beta virt. eigenvalues -- 2.19545 2.20930 2.22759 2.23631 2.23977 Beta virt. eigenvalues -- 2.24706 2.26507 2.27471 2.28773 2.30392 Beta virt. eigenvalues -- 2.30815 2.32156 2.32679 2.34491 2.34866 Beta virt. eigenvalues -- 2.35716 2.37715 2.38532 2.39168 2.41816 Beta virt. eigenvalues -- 2.44584 2.45755 2.46016 2.47868 2.49904 Beta virt. eigenvalues -- 2.51079 2.53699 2.54178 2.55759 2.56453 Beta virt. eigenvalues -- 2.59746 2.62708 2.63607 2.65153 2.66302 Beta virt. eigenvalues -- 2.68966 2.70764 2.71839 2.72968 2.75545 Beta virt. eigenvalues -- 2.77110 2.77536 2.79494 2.80687 2.81718 Beta virt. eigenvalues -- 2.85032 2.85592 2.87784 2.89302 2.90109 Beta virt. eigenvalues -- 2.91517 2.96318 2.97036 2.99204 2.99513 Beta virt. eigenvalues -- 3.02083 3.04028 3.05383 3.08175 3.08696 Beta virt. eigenvalues -- 3.10696 3.13794 3.14551 3.16494 3.16962 Beta virt. eigenvalues -- 3.18394 3.20531 3.22244 3.22979 3.24122 Beta virt. eigenvalues -- 3.25171 3.25791 3.27164 3.30195 3.31647 Beta virt. eigenvalues -- 3.33935 3.34742 3.36863 3.38890 3.40157 Beta virt. eigenvalues -- 3.41235 3.42099 3.44249 3.45393 3.45765 Beta virt. eigenvalues -- 3.47179 3.47605 3.48328 3.49624 3.51374 Beta virt. eigenvalues -- 3.52772 3.53931 3.55446 3.56048 3.58499 Beta virt. eigenvalues -- 3.59081 3.60670 3.61622 3.65063 3.65601 Beta virt. eigenvalues -- 3.66858 3.67377 3.69732 3.71681 3.72441 Beta virt. eigenvalues -- 3.73865 3.74389 3.75722 3.77589 3.78040 Beta virt. eigenvalues -- 3.78864 3.79509 3.82680 3.82887 3.84732 Beta virt. eigenvalues -- 3.85533 3.87486 3.89577 3.90739 3.92919 Beta virt. eigenvalues -- 3.93076 3.94645 3.95755 3.96948 3.98858 Beta virt. eigenvalues -- 3.99486 4.01971 4.03126 4.03885 4.04908 Beta virt. eigenvalues -- 4.05734 4.07180 4.07989 4.09689 4.11049 Beta virt. eigenvalues -- 4.12312 4.13622 4.14405 4.15014 4.15896 Beta virt. eigenvalues -- 4.18095 4.19352 4.20518 4.21360 4.23117 Beta virt. eigenvalues -- 4.25509 4.26790 4.27745 4.29656 4.31440 Beta virt. eigenvalues -- 4.33403 4.34387 4.36681 4.37852 4.39431 Beta virt. eigenvalues -- 4.40489 4.42695 4.43354 4.43721 4.46772 Beta virt. eigenvalues -- 4.47797 4.48827 4.49079 4.51219 4.52061 Beta virt. eigenvalues -- 4.52986 4.54746 4.55070 4.57077 4.59130 Beta virt. eigenvalues -- 4.61361 4.61920 4.62442 4.64922 4.67450 Beta virt. eigenvalues -- 4.68135 4.69572 4.71840 4.73709 4.74788 Beta virt. eigenvalues -- 4.76006 4.77265 4.77818 4.79156 4.84106 Beta virt. eigenvalues -- 4.85037 4.86894 4.87332 4.91199 4.93418 Beta virt. eigenvalues -- 4.94530 4.95548 4.97053 4.98023 4.98946 Beta virt. eigenvalues -- 5.00159 5.03222 5.04268 5.06282 5.07411 Beta virt. eigenvalues -- 5.09874 5.10885 5.11547 5.12339 5.14742 Beta virt. eigenvalues -- 5.15623 5.18306 5.18608 5.20018 5.22534 Beta virt. eigenvalues -- 5.24232 5.24346 5.25499 5.27263 5.29294 Beta virt. eigenvalues -- 5.33080 5.34143 5.35526 5.36613 5.38526 Beta virt. eigenvalues -- 5.41163 5.43545 5.46296 5.51238 5.52409 Beta virt. eigenvalues -- 5.53215 5.58067 5.61431 5.61992 5.63763 Beta virt. eigenvalues -- 5.67693 5.72090 5.77373 5.78598 5.84030 Beta virt. eigenvalues -- 5.86246 5.88158 5.91071 5.94282 5.97253 Beta virt. eigenvalues -- 5.98626 6.00112 6.03515 6.05082 6.11829 Beta virt. eigenvalues -- 6.16763 6.17504 6.28219 6.29549 6.33034 Beta virt. eigenvalues -- 6.36365 6.38190 6.39567 6.42830 6.48042 Beta virt. eigenvalues -- 6.48933 6.51360 6.55276 6.55792 6.57146 Beta virt. eigenvalues -- 6.59745 6.61846 6.63420 6.66808 6.68015 Beta virt. eigenvalues -- 6.74455 6.75560 6.78589 6.80135 6.83131 Beta virt. eigenvalues -- 6.89143 6.91676 6.93675 6.96768 6.99000 Beta virt. eigenvalues -- 6.99209 7.00596 7.02250 7.03586 7.06353 Beta virt. eigenvalues -- 7.08972 7.11438 7.11622 7.13885 7.18316 Beta virt. eigenvalues -- 7.20637 7.27466 7.29150 7.37738 7.39450 Beta virt. eigenvalues -- 7.45708 7.52626 7.61969 7.67751 7.74213 Beta virt. eigenvalues -- 7.77603 7.80865 7.87392 8.19163 8.22719 Beta virt. eigenvalues -- 8.34895 8.36053 14.80352 15.30847 15.46284 Beta virt. eigenvalues -- 15.65373 16.48234 17.09627 17.60282 18.63364 Beta virt. eigenvalues -- 19.56510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404884 0.382509 0.001523 -0.035801 -0.017533 0.002006 2 C 0.382509 6.185875 0.357116 0.450751 -0.261580 -0.180469 3 H 0.001523 0.357116 0.413407 -0.032981 -0.017481 0.021605 4 H -0.035801 0.450751 -0.032981 0.455721 -0.057359 -0.054002 5 C -0.017533 -0.261580 -0.017481 -0.057359 6.102104 0.274371 6 H 0.002006 -0.180469 0.021605 -0.054002 0.274371 0.804390 7 C 0.006631 0.128326 -0.000054 0.012932 -0.198097 -0.146419 8 H 0.012888 -0.025684 -0.018855 -0.007239 -0.029736 -0.005268 9 C -0.050159 -0.001015 -0.013924 0.031482 0.045908 -0.078924 10 H -0.005106 -0.008093 0.000020 0.002416 0.005253 -0.031311 11 C 0.002068 -0.005413 0.000684 -0.002941 -0.037122 0.006721 12 H -0.000476 -0.000731 0.000050 0.000024 -0.000856 0.000044 13 H -0.000509 -0.000862 0.001064 -0.000214 0.004137 0.002612 14 H 0.001070 0.002049 0.000016 -0.000177 -0.002066 -0.000098 15 O 0.007206 0.046354 -0.010054 -0.004394 -0.224939 -0.047718 16 O -0.002847 0.020895 0.030857 0.003016 -0.142347 -0.001318 17 H 0.000105 -0.005495 0.004029 -0.003108 0.005646 0.005600 18 O 0.000382 -0.005104 0.003137 -0.004024 0.094548 0.079072 19 O 0.000325 -0.002059 -0.000623 0.000555 -0.014760 -0.010405 20 H 0.000042 0.002885 -0.000274 0.000359 -0.021728 -0.002448 7 8 9 10 11 12 1 H 0.006631 0.012888 -0.050159 -0.005106 0.002068 -0.000476 2 C 0.128326 -0.025684 -0.001015 -0.008093 -0.005413 -0.000731 3 H -0.000054 -0.018855 -0.013924 0.000020 0.000684 0.000050 4 H 0.012932 -0.007239 0.031482 0.002416 -0.002941 0.000024 5 C -0.198097 -0.029736 0.045908 0.005253 -0.037122 -0.000856 6 H -0.146419 -0.005268 -0.078924 -0.031311 0.006721 0.000044 7 C 5.791485 0.370405 -0.518076 -0.054731 0.017162 -0.004638 8 H 0.370405 0.703709 -0.282533 0.023561 -0.017311 -0.009984 9 C -0.518076 -0.282533 7.424267 0.197872 -0.059042 -0.007545 10 H -0.054731 0.023561 0.197872 0.559555 -0.055882 -0.001980 11 C 0.017162 -0.017311 -0.059042 -0.055882 5.950884 0.373270 12 H -0.004638 -0.009984 -0.007545 -0.001980 0.373270 0.344688 13 H 0.005091 -0.003847 0.013784 -0.002741 0.372095 0.014956 14 H -0.012777 -0.003098 -0.021289 -0.022171 0.412813 -0.009812 15 O -0.027468 0.028124 0.013130 0.005453 0.003232 0.000219 16 O 0.024758 -0.033490 -0.002709 -0.002225 -0.000853 -0.000082 17 H 0.011992 -0.000291 -0.000576 -0.000126 0.000159 0.000028 18 O -0.181813 -0.087668 0.022922 -0.013654 0.011205 0.011067 19 O -0.057855 0.014908 -0.014367 0.001967 0.009685 -0.000263 20 H 0.001229 0.002039 0.008659 0.000539 -0.002593 -0.000342 13 14 15 16 17 18 1 H -0.000509 0.001070 0.007206 -0.002847 0.000105 0.000382 2 C -0.000862 0.002049 0.046354 0.020895 -0.005495 -0.005104 3 H 0.001064 0.000016 -0.010054 0.030857 0.004029 0.003137 4 H -0.000214 -0.000177 -0.004394 0.003016 -0.003108 -0.004024 5 C 0.004137 -0.002066 -0.224939 -0.142347 0.005646 0.094548 6 H 0.002612 -0.000098 -0.047718 -0.001318 0.005600 0.079072 7 C 0.005091 -0.012777 -0.027468 0.024758 0.011992 -0.181813 8 H -0.003847 -0.003098 0.028124 -0.033490 -0.000291 -0.087668 9 C 0.013784 -0.021289 0.013130 -0.002709 -0.000576 0.022922 10 H -0.002741 -0.022171 0.005453 -0.002225 -0.000126 -0.013654 11 C 0.372095 0.412813 0.003232 -0.000853 0.000159 0.011205 12 H 0.014956 -0.009812 0.000219 -0.000082 0.000028 0.011067 13 H 0.364598 -0.018830 -0.000390 0.000458 -0.000059 -0.007834 14 H -0.018830 0.398674 -0.000629 0.000195 0.000031 0.004453 15 O -0.000390 -0.000629 8.882204 -0.186203 0.020361 -0.009131 16 O 0.000458 0.000195 -0.186203 8.401126 0.165237 -0.004395 17 H -0.000059 0.000031 0.020361 0.165237 0.666493 0.000443 18 O -0.007834 0.004453 -0.009131 -0.004395 0.000443 8.775276 19 O 0.000205 -0.000642 -0.003670 0.007487 -0.001607 -0.224888 20 H -0.000597 0.000074 0.006826 0.006867 -0.002637 0.025808 19 20 1 H 0.000325 0.000042 2 C -0.002059 0.002885 3 H -0.000623 -0.000274 4 H 0.000555 0.000359 5 C -0.014760 -0.021728 6 H -0.010405 -0.002448 7 C -0.057855 0.001229 8 H 0.014908 0.002039 9 C -0.014367 0.008659 10 H 0.001967 0.000539 11 C 0.009685 -0.002593 12 H -0.000263 -0.000342 13 H 0.000205 -0.000597 14 H -0.000642 0.000074 15 O -0.003670 0.006826 16 O 0.007487 0.006867 17 H -0.001607 -0.002637 18 O -0.224888 0.025808 19 O 8.526456 0.171249 20 H 0.171249 0.572667 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.018876 0.012071 -0.000366 -0.014633 -0.003210 -0.004126 2 C 0.012071 0.030951 0.002023 -0.016043 -0.008294 -0.001548 3 H -0.000366 0.002023 -0.003966 0.000211 -0.000564 -0.001341 4 H -0.014633 -0.016043 0.000211 0.021900 0.000508 0.004275 5 C -0.003210 -0.008294 -0.000564 0.000508 0.014607 -0.000375 6 H -0.004126 -0.001548 -0.001341 0.004275 -0.000375 -0.005722 7 C 0.013130 0.014067 -0.001172 -0.005887 -0.006068 -0.004035 8 H 0.001983 0.003110 -0.000538 -0.001202 -0.000056 0.002196 9 C -0.033715 -0.016214 0.003295 0.015492 -0.007667 0.001472 10 H -0.003520 -0.005748 -0.000278 0.001330 0.008253 0.002549 11 C 0.002843 0.001949 -0.000556 -0.001021 -0.004289 -0.001957 12 H -0.000347 -0.000249 0.000010 0.000027 -0.000245 0.000086 13 H -0.000160 -0.000464 -0.000047 -0.000007 0.000570 -0.000028 14 H 0.000912 0.000872 -0.000034 -0.000094 -0.000420 -0.000206 15 O 0.000410 0.000961 0.000343 -0.000709 0.001070 0.000470 16 O -0.000630 -0.000867 -0.000014 0.000970 0.000415 0.000394 17 H 0.000288 0.000430 0.000110 -0.000550 -0.000342 -0.000214 18 O -0.000727 -0.001658 -0.000064 0.000151 0.006573 -0.000472 19 O 0.000433 0.000938 0.000092 -0.000176 -0.001597 -0.000303 20 H 0.000105 0.000055 0.000048 -0.000124 0.000499 0.000185 7 8 9 10 11 12 1 H 0.013130 0.001983 -0.033715 -0.003520 0.002843 -0.000347 2 C 0.014067 0.003110 -0.016214 -0.005748 0.001949 -0.000249 3 H -0.001172 -0.000538 0.003295 -0.000278 -0.000556 0.000010 4 H -0.005887 -0.001202 0.015492 0.001330 -0.001021 0.000027 5 C -0.006068 -0.000056 -0.007667 0.008253 -0.004289 -0.000245 6 H -0.004035 0.002196 0.001472 0.002549 -0.001957 0.000086 7 C -0.019948 0.022938 -0.053715 -0.001157 0.028841 -0.003058 8 H 0.022938 0.030015 -0.034590 -0.001045 0.003722 0.000126 9 C -0.053715 -0.034590 1.338781 -0.035542 -0.099639 -0.000757 10 H -0.001157 -0.001045 -0.035542 -0.081201 0.006442 0.002124 11 C 0.028841 0.003722 -0.099639 0.006442 -0.020272 0.013564 12 H -0.003058 0.000126 -0.000757 0.002124 0.013564 0.038597 13 H 0.002831 0.001246 -0.011359 0.001296 0.002241 0.001296 14 H 0.006390 -0.000119 -0.009992 -0.002365 0.009511 -0.007016 15 O 0.000707 -0.001473 -0.001339 -0.000893 0.000572 0.000019 16 O -0.000691 -0.001279 0.000980 0.000209 -0.000105 0.000014 17 H 0.000277 0.000330 -0.000517 -0.000048 0.000026 -0.000004 18 O -0.024980 -0.012615 0.003494 0.001148 0.001933 0.000216 19 O 0.008085 0.002290 -0.002200 -0.000693 0.000342 -0.000303 20 H -0.001097 -0.000316 -0.000076 -0.000037 0.000144 -0.000038 13 14 15 16 17 18 1 H -0.000160 0.000912 0.000410 -0.000630 0.000288 -0.000727 2 C -0.000464 0.000872 0.000961 -0.000867 0.000430 -0.001658 3 H -0.000047 -0.000034 0.000343 -0.000014 0.000110 -0.000064 4 H -0.000007 -0.000094 -0.000709 0.000970 -0.000550 0.000151 5 C 0.000570 -0.000420 0.001070 0.000415 -0.000342 0.006573 6 H -0.000028 -0.000206 0.000470 0.000394 -0.000214 -0.000472 7 C 0.002831 0.006390 0.000707 -0.000691 0.000277 -0.024980 8 H 0.001246 -0.000119 -0.001473 -0.001279 0.000330 -0.012615 9 C -0.011359 -0.009992 -0.001339 0.000980 -0.000517 0.003494 10 H 0.001296 -0.002365 -0.000893 0.000209 -0.000048 0.001148 11 C 0.002241 0.009511 0.000572 -0.000105 0.000026 0.001933 12 H 0.001296 -0.007016 0.000019 0.000014 -0.000004 0.000216 13 H 0.001115 0.003275 -0.000005 -0.000002 -0.000003 0.001115 14 H 0.003275 0.012126 0.000041 -0.000018 0.000005 -0.000485 15 O -0.000005 0.000041 -0.000635 -0.000139 0.000183 0.000204 16 O -0.000002 -0.000018 -0.000139 0.000483 -0.000185 0.000739 17 H -0.000003 0.000005 0.000183 -0.000185 0.000336 -0.000073 18 O 0.001115 -0.000485 0.000204 0.000739 -0.000073 0.071651 19 O -0.000134 0.000173 -0.000114 -0.000516 0.000054 -0.006766 20 H 0.000003 0.000035 0.000028 -0.000003 0.000006 0.000269 19 20 1 H 0.000433 0.000105 2 C 0.000938 0.000055 3 H 0.000092 0.000048 4 H -0.000176 -0.000124 5 C -0.001597 0.000499 6 H -0.000303 0.000185 7 C 0.008085 -0.001097 8 H 0.002290 -0.000316 9 C -0.002200 -0.000076 10 H -0.000693 -0.000037 11 C 0.000342 0.000144 12 H -0.000303 -0.000038 13 H -0.000134 0.000003 14 H 0.000173 0.000035 15 O -0.000114 0.000028 16 O -0.000516 -0.000003 17 H 0.000054 0.000006 18 O -0.006766 0.000269 19 O 0.021192 0.000775 20 H 0.000775 -0.000396 Mulliken charges and spin densities: 1 2 1 H 0.290790 -0.010384 2 C -1.080255 0.016341 3 H 0.260737 -0.002807 4 H 0.244983 0.004418 5 C 0.493638 -0.000632 6 H 0.361957 -0.008702 7 C 0.831917 -0.024542 8 H 0.369371 0.014723 9 C -0.707867 1.056193 10 H 0.401383 -0.109177 11 C -0.978819 -0.055707 12 H 0.292363 0.044060 13 H 0.256883 0.002779 14 H 0.272212 0.012591 15 O -0.498513 -0.000302 16 O -0.284428 -0.000246 17 H 0.133776 0.000110 18 O -0.489804 0.039651 19 O -0.401700 0.021572 20 H 0.231376 0.000062 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.283745 0.007568 5 C 0.855595 -0.009334 7 C 1.201288 -0.009819 9 C -0.306484 0.947015 11 C -0.157361 0.003723 15 O -0.498513 -0.000302 16 O -0.150651 -0.000137 18 O -0.489804 0.039651 19 O -0.170324 0.021634 APT charges: 1 1 H 0.020631 2 C -0.026442 3 H 0.012323 4 H -0.012747 5 C 0.415516 6 H -0.024578 7 C 0.371447 8 H -0.013303 9 C -0.003105 10 H -0.002270 11 C 0.022186 12 H 0.008786 13 H -0.002471 14 H -0.008695 15 O -0.360063 16 O -0.290981 17 H 0.253995 18 O -0.300415 19 O -0.330368 20 H 0.270552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.006235 5 C 0.390939 7 C 0.358145 9 C -0.005374 11 C 0.019805 15 O -0.360063 16 O -0.036985 18 O -0.300415 19 O -0.059816 Electronic spatial extent (au): = 1365.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0560 Y= -3.7925 Z= 0.2261 Tot= 3.9433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8194 YY= -58.5064 ZZ= -54.8015 XY= 0.2679 XZ= 0.8190 YZ= 0.4123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5564 YY= -5.1307 ZZ= -1.4258 XY= 0.2679 XZ= 0.8190 YZ= 0.4123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6211 YYY= 2.6296 ZZZ= 0.4246 XYY= 12.9758 XXY= -3.3220 XXZ= 9.5302 XZZ= 6.0192 YZZ= 1.0201 YYZ= -3.3717 XYZ= -4.6904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.9690 YYYY= -596.7800 ZZZZ= -154.8540 XXXY= -18.2173 XXXZ= 40.2188 YYYX= 15.7547 YYYZ= -0.3585 ZZZX= 6.0732 ZZZY= 0.3259 XXYY= -248.7839 XXZZ= -190.9097 YYZZ= -123.6333 XXYZ= -4.4565 YYXZ= 1.2030 ZZXY= -2.0588 N-N= 5.077054026684D+02 E-N=-2.182843991908D+03 KE= 4.949950346036D+02 Exact polarizability: 93.964 3.475 85.457 1.802 2.389 72.697 Approx polarizability: 89.462 4.404 88.091 4.129 3.512 86.955 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00115 5.15488 1.83939 1.71948 2 C(13) 0.00589 6.61774 2.36137 2.20744 3 H(1) -0.00003 -0.12256 -0.04373 -0.04088 4 H(1) 0.00097 4.33585 1.54714 1.44628 5 C(13) 0.00041 0.46080 0.16442 0.15371 6 H(1) -0.00007 -0.31924 -0.11391 -0.10649 7 C(13) -0.01629 -18.31308 -6.53456 -6.10859 8 H(1) 0.00809 36.14801 12.89851 12.05768 9 C(13) 0.03948 44.38367 15.83720 14.80480 10 H(1) -0.01275 -56.98279 -20.33288 -19.00741 11 C(13) -0.02585 -29.06382 -10.37069 -9.69465 12 H(1) 0.02971 132.78547 47.38116 44.29247 13 H(1) 0.01054 47.09997 16.80644 15.71086 14 H(1) 0.00431 19.28050 6.87976 6.43128 15 O(17) -0.00082 0.49788 0.17766 0.16607 16 O(17) 0.00100 -0.60571 -0.21613 -0.20204 17 H(1) 0.00001 0.05183 0.01849 0.01729 18 O(17) 0.11086 -67.20138 -23.97912 -22.41597 19 O(17) 0.00088 -0.53574 -0.19116 -0.17870 20 H(1) -0.00014 -0.62275 -0.22221 -0.20773 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005399 0.002921 -0.008320 2 Atom 0.013663 -0.005557 -0.008105 3 Atom 0.004871 -0.002843 -0.002028 4 Atom 0.003269 -0.001098 -0.002170 5 Atom 0.012102 -0.008730 -0.003372 6 Atom 0.006353 -0.005460 -0.000893 7 Atom 0.011271 -0.003048 -0.008223 8 Atom 0.002878 -0.001326 -0.001552 9 Atom -0.461149 0.370304 0.090845 10 Atom -0.068835 0.023978 0.044857 11 Atom 0.002817 0.002383 -0.005200 12 Atom 0.006090 0.001870 -0.007961 13 Atom -0.001977 -0.005844 0.007822 14 Atom 0.014903 -0.008790 -0.006113 15 Atom 0.004657 -0.001832 -0.002825 16 Atom 0.003391 -0.001880 -0.001512 17 Atom 0.002134 -0.001036 -0.001098 18 Atom -0.102100 0.033330 0.068769 19 Atom -0.018739 0.073487 -0.054748 20 Atom 0.003691 0.000567 -0.004258 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009026 -0.001350 0.001941 2 Atom -0.002623 0.002403 0.000352 3 Atom -0.003499 0.003947 -0.001282 4 Atom -0.002615 -0.000806 0.000489 5 Atom 0.001519 -0.005006 -0.001226 6 Atom -0.000520 -0.007090 -0.000451 7 Atom 0.006705 0.005655 0.005615 8 Atom 0.009259 0.011419 0.005749 9 Atom -0.288467 0.241376 -0.766174 10 Atom -0.007465 0.017995 0.035245 11 Atom -0.013691 -0.005085 -0.008628 12 Atom -0.011671 -0.003988 0.000244 13 Atom -0.003073 -0.010796 0.007070 14 Atom 0.003705 -0.005675 -0.001429 15 Atom -0.000712 -0.000540 -0.000320 16 Atom 0.001370 0.001840 0.000621 17 Atom 0.000253 0.000690 0.000063 18 Atom -0.000761 -0.008054 -0.129905 19 Atom 0.055326 0.001597 0.021474 20 Atom 0.002994 -0.001835 0.001055 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.615 -1.647 -1.539 -0.0231 -0.1829 0.9829 1 H(1) Bbb -0.0049 -2.594 -0.926 -0.865 0.6640 0.7322 0.1518 Bcc 0.0135 7.209 2.572 2.405 0.7474 -0.6561 -0.1046 Baa -0.0085 -1.143 -0.408 -0.381 -0.1318 -0.2314 0.9639 2 C(13) Bbb -0.0057 -0.770 -0.275 -0.257 0.1000 0.9643 0.2451 Bcc 0.0143 1.913 0.683 0.638 0.9862 -0.1287 0.1039 Baa -0.0043 -2.281 -0.814 -0.761 0.4609 0.8188 -0.3422 3 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 -0.2028 0.4726 0.8577 Bcc 0.0079 4.239 1.512 1.414 0.8640 -0.3259 0.3838 Baa -0.0024 -1.287 -0.459 -0.429 0.2345 0.7130 -0.6608 4 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.3761 0.5603 0.7380 Bcc 0.0046 2.466 0.880 0.822 0.8964 -0.4216 -0.1368 Baa -0.0090 -1.209 -0.431 -0.403 -0.0253 0.9813 0.1910 5 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 0.2954 -0.1752 0.9392 Bcc 0.0137 1.842 0.657 0.614 0.9551 0.0802 -0.2854 Baa -0.0060 -3.209 -1.145 -1.070 0.3438 0.7658 0.5435 6 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.3924 -0.6430 0.6577 Bcc 0.0107 5.706 2.036 1.903 0.8531 -0.0129 -0.5215 Baa -0.0119 -1.596 -0.570 -0.532 -0.0669 -0.4980 0.8646 7 C(13) Bbb -0.0043 -0.572 -0.204 -0.191 -0.4829 0.7744 0.4087 Bcc 0.0162 2.169 0.774 0.723 0.8731 0.3902 0.2923 Baa -0.0114 -6.073 -2.167 -2.026 0.7027 -0.2709 -0.6579 8 H(1) Bbb -0.0069 -3.676 -1.312 -1.226 -0.1726 0.8321 -0.5271 Bcc 0.0183 9.748 3.478 3.252 0.6902 0.4839 0.5380 Baa -0.5519 -74.054 -26.424 -24.702 0.9605 0.0786 -0.2670 9 C(13) Bbb -0.5481 -73.556 -26.247 -24.536 0.1504 0.6607 0.7354 Bcc 1.1000 147.610 52.671 49.238 -0.2342 0.7465 -0.6228 Baa -0.0735 -39.197 -13.986 -13.075 0.9712 0.1433 -0.1904 10 H(1) Bbb 0.0016 0.834 0.298 0.278 -0.2270 0.7993 -0.5564 Bcc 0.0719 38.362 13.689 12.796 0.0725 0.5836 0.8088 Baa -0.0184 -2.464 -0.879 -0.822 0.5313 0.5996 0.5984 11 C(13) Bbb 0.0017 0.234 0.084 0.078 -0.5136 -0.3337 0.7904 Bcc 0.0166 2.229 0.796 0.744 -0.6737 0.7274 -0.1307 Baa -0.0105 -5.601 -1.999 -1.868 0.4976 0.4550 0.7385 12 H(1) Bbb -0.0058 -3.081 -1.099 -1.028 -0.4014 -0.6339 0.6611 Bcc 0.0163 8.682 3.098 2.896 0.7689 -0.6254 -0.1328 Baa -0.0099 -5.263 -1.878 -1.755 -0.5642 0.5881 -0.5795 13 H(1) Bbb -0.0074 -3.960 -1.413 -1.321 0.6556 0.7457 0.1185 Bcc 0.0173 9.223 3.291 3.077 -0.5018 0.3131 0.8063 Baa -0.0095 -5.073 -1.810 -1.692 -0.0847 0.9611 0.2630 14 H(1) Bbb -0.0074 -3.966 -1.415 -1.323 0.2754 -0.2311 0.9331 Bcc 0.0169 9.039 3.225 3.015 0.9576 0.1515 -0.2451 Baa -0.0030 0.216 0.077 0.072 0.0964 0.3197 0.9426 15 O(17) Bbb -0.0018 0.129 0.046 0.043 0.0767 0.9418 -0.3273 Bcc 0.0048 -0.345 -0.123 -0.115 0.9924 -0.1038 -0.0662 Baa -0.0023 0.170 0.061 0.057 0.0018 0.7994 -0.6007 16 O(17) Bbb -0.0020 0.146 0.052 0.049 -0.3903 0.5536 0.7356 Bcc 0.0044 -0.316 -0.113 -0.105 0.9207 0.2332 0.3130 Baa -0.0012 -0.662 -0.236 -0.221 -0.1955 -0.0612 0.9788 17 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 -0.0884 0.9951 0.0446 Bcc 0.0023 1.225 0.437 0.409 0.9767 0.0778 0.2000 Baa -0.1037 7.501 2.677 2.502 0.9703 0.1693 0.1729 18 O(17) Bbb -0.0786 5.687 2.029 1.897 -0.2411 0.7345 0.6343 Bcc 0.1823 -13.189 -4.706 -4.399 -0.0196 -0.6571 0.7535 Baa -0.0609 4.406 1.572 1.470 0.3361 -0.2820 0.8986 19 O(17) Bbb -0.0411 2.974 1.061 0.992 0.8457 -0.3297 -0.4197 Bcc 0.1020 -7.380 -2.633 -2.462 0.4146 0.9010 0.1277 Baa -0.0052 -2.785 -0.994 -0.929 0.2920 -0.3156 0.9028 20 H(1) Bbb -0.0004 -0.212 -0.076 -0.071 -0.4083 0.8125 0.4161 Bcc 0.0056 2.997 1.070 1.000 0.8649 0.4901 -0.1084 --------------------------------------------------------------------------------- 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 --- -6.2089 -0.0011 -0.0011 -0.0009 5.5145 6.9376 Low frequencies --- 47.6759 71.0893 96.9311 Diagonal vibrational polarizability: 28.6122831 51.3546424 22.3885961 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 -- 47.6649 71.0752 96.9197 Red. masses -- 2.0334 2.3874 1.5624 Frc consts -- 0.0027 0.0071 0.0086 IR Inten -- 0.8980 0.1979 1.8789 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.03 0.07 -0.05 0.01 0.29 0.08 -0.04 -0.08 2 6 0.06 -0.01 0.02 -0.01 0.02 0.17 0.06 -0.02 -0.06 3 1 0.10 0.02 0.02 0.06 0.14 0.16 0.06 -0.06 -0.06 4 1 0.05 0.01 -0.01 -0.05 -0.05 0.16 0.07 0.02 -0.07 5 6 0.00 -0.02 0.01 -0.02 -0.04 0.04 0.02 -0.01 -0.01 6 1 -0.04 -0.04 0.01 -0.06 -0.14 0.05 0.02 0.01 -0.02 7 6 0.01 -0.04 0.04 -0.02 0.00 0.01 0.02 -0.04 0.00 8 1 0.03 -0.05 0.04 -0.07 -0.04 0.02 0.05 -0.01 0.00 9 6 0.01 -0.05 0.06 -0.03 0.03 -0.09 0.01 -0.04 0.06 10 1 0.07 -0.22 0.19 0.00 0.11 -0.16 0.01 -0.19 0.17 11 6 -0.06 0.14 -0.14 -0.04 -0.05 -0.07 0.02 0.14 -0.01 12 1 -0.14 -0.07 -0.55 0.16 0.18 0.25 0.41 0.42 0.24 13 1 -0.12 0.60 -0.21 -0.11 -0.50 0.01 -0.07 -0.26 0.08 14 1 0.02 0.02 0.14 -0.15 0.11 -0.44 -0.22 0.43 -0.35 15 8 -0.02 0.01 -0.05 -0.03 -0.03 -0.09 0.00 0.01 0.01 16 8 0.05 0.03 -0.07 0.06 0.08 -0.12 -0.03 0.01 0.02 17 1 0.06 0.05 -0.11 0.07 0.10 -0.14 -0.01 0.03 0.03 18 8 -0.02 -0.03 0.07 0.04 0.02 0.04 -0.01 -0.05 -0.02 19 8 -0.03 -0.04 0.09 0.03 -0.03 0.12 -0.08 -0.01 0.00 20 1 -0.03 0.00 0.06 0.03 0.01 0.09 -0.06 0.03 0.02 4 5 6 A A A Frequencies -- 125.9166 140.6592 203.1146 Red. masses -- 4.5500 5.5501 1.6529 Frc consts -- 0.0425 0.0647 0.0402 IR Inten -- 5.0434 1.4878 2.4380 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.05 -0.07 -0.01 0.02 0.03 0.34 -0.15 -0.35 2 6 0.01 0.08 0.01 -0.05 0.02 0.11 0.07 0.04 0.05 3 1 -0.03 0.01 0.01 -0.20 0.08 0.12 -0.42 0.03 0.08 4 1 0.05 0.15 0.02 0.01 -0.01 0.27 0.35 0.27 0.45 5 6 -0.03 0.10 0.07 0.03 -0.01 0.01 0.00 0.00 -0.02 6 1 -0.06 0.13 0.07 0.08 -0.08 0.00 0.04 -0.04 -0.03 7 6 -0.05 0.04 0.10 0.02 0.04 -0.09 -0.03 -0.03 -0.06 8 1 -0.06 0.05 0.10 -0.01 0.12 -0.10 -0.04 -0.05 -0.05 9 6 0.00 -0.04 0.05 0.01 0.03 -0.03 -0.06 0.00 -0.04 10 1 0.13 -0.12 0.10 -0.04 0.05 -0.04 -0.12 0.00 -0.04 11 6 -0.10 -0.07 -0.12 0.06 0.02 0.05 0.01 0.04 0.05 12 1 0.06 0.04 -0.02 -0.03 -0.03 0.01 -0.01 0.04 0.06 13 1 -0.29 -0.27 -0.05 0.15 0.12 0.02 0.11 0.07 0.03 14 1 -0.14 0.01 -0.40 0.09 -0.03 0.18 -0.02 0.06 0.14 15 8 -0.03 0.10 0.06 0.04 -0.02 0.00 -0.06 0.09 0.00 16 8 0.25 -0.21 0.00 0.20 -0.22 -0.03 -0.01 -0.04 0.00 17 1 0.23 -0.24 -0.28 0.16 -0.28 -0.19 0.04 0.05 -0.10 18 8 -0.15 0.02 0.08 0.06 0.01 -0.17 0.01 -0.01 -0.02 19 8 0.07 0.03 -0.18 -0.35 0.12 0.12 0.06 -0.09 0.02 20 1 0.00 -0.16 -0.26 -0.22 0.33 0.36 0.05 -0.15 0.04 7 8 9 A A A Frequencies -- 209.6793 259.0077 273.5891 Red. masses -- 1.7535 2.7331 1.1936 Frc consts -- 0.0454 0.1080 0.0526 IR Inten -- 2.8421 8.5750 97.6514 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.08 0.39 -0.15 0.12 0.19 0.10 -0.04 0.03 2 6 0.11 0.00 -0.01 -0.04 0.05 0.05 0.07 0.01 -0.01 3 1 0.59 0.06 -0.05 0.03 0.15 0.04 0.10 -0.01 -0.01 4 1 -0.11 -0.11 -0.39 -0.12 -0.11 0.03 0.07 0.06 -0.05 5 6 -0.01 -0.01 0.02 0.05 0.02 -0.04 -0.02 0.00 0.01 6 1 0.01 0.00 0.02 0.13 0.00 -0.05 -0.03 -0.01 0.01 7 6 -0.04 -0.04 -0.02 0.00 -0.05 -0.06 -0.02 0.00 0.01 8 1 -0.09 -0.02 -0.01 -0.03 -0.17 -0.04 -0.02 0.03 0.01 9 6 -0.08 0.04 -0.06 -0.01 -0.02 -0.13 -0.03 0.02 0.02 10 1 -0.17 0.19 -0.17 -0.15 0.23 -0.31 -0.02 0.00 0.03 11 6 -0.03 0.04 0.04 0.12 0.09 0.02 -0.05 -0.01 0.01 12 1 -0.08 0.02 0.05 0.14 0.11 0.03 -0.06 -0.02 0.01 13 1 0.07 0.07 0.02 0.31 0.14 -0.02 -0.07 -0.02 0.01 14 1 -0.03 0.03 0.13 0.03 0.16 0.19 -0.03 -0.03 -0.02 15 8 -0.06 0.08 0.05 0.09 -0.01 0.02 -0.02 0.01 0.00 16 8 0.04 -0.04 0.03 0.06 0.03 0.02 0.02 0.03 -0.03 17 1 0.18 0.18 -0.14 -0.22 -0.39 0.19 -0.51 -0.78 0.23 18 8 0.04 -0.04 -0.06 -0.20 -0.02 0.11 0.05 0.00 -0.03 19 8 0.01 -0.05 -0.01 -0.02 -0.08 -0.02 0.01 0.00 0.01 20 1 0.03 -0.12 0.09 -0.10 -0.05 -0.25 0.02 0.04 0.01 10 11 12 A A A Frequencies -- 275.5878 295.0505 366.4682 Red. masses -- 2.2999 4.0215 3.8702 Frc consts -- 0.1029 0.2063 0.3062 IR Inten -- 1.6096 6.2393 2.4459 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.15 -0.41 0.34 -0.19 0.16 0.26 -0.13 0.03 2 6 0.02 -0.12 -0.08 0.22 -0.01 0.08 0.15 0.03 -0.01 3 1 -0.23 -0.34 -0.06 0.27 0.09 0.07 0.19 0.09 -0.02 4 1 0.15 0.05 0.03 0.29 0.15 0.07 0.22 0.18 -0.02 5 6 0.01 -0.04 0.09 0.00 -0.07 -0.02 0.05 0.00 -0.05 6 1 -0.02 0.03 0.09 -0.11 -0.15 0.00 0.14 -0.02 -0.06 7 6 0.00 -0.04 0.10 0.06 -0.01 0.08 -0.06 0.05 -0.11 8 1 -0.06 -0.04 0.10 0.08 -0.09 0.09 -0.04 0.04 -0.11 9 6 -0.06 0.08 -0.05 0.04 0.09 -0.05 -0.15 0.08 0.00 10 1 -0.16 0.51 -0.36 0.00 0.40 -0.29 -0.09 -0.34 0.32 11 6 -0.05 0.03 0.00 0.04 0.02 -0.03 -0.19 -0.01 0.06 12 1 -0.11 0.01 0.01 -0.01 0.00 -0.02 -0.28 -0.02 0.15 13 1 -0.03 0.02 0.00 0.05 0.00 -0.03 -0.20 -0.08 0.07 14 1 -0.02 0.00 0.01 0.07 -0.02 -0.04 -0.11 -0.08 0.01 15 8 0.02 -0.05 0.03 -0.04 -0.06 -0.08 0.21 -0.19 -0.01 16 8 0.11 0.12 -0.01 -0.20 -0.18 -0.02 0.04 0.01 0.04 17 1 0.10 0.11 0.00 -0.08 0.01 -0.03 0.18 0.24 0.15 18 8 0.01 -0.06 0.03 -0.04 0.02 0.14 -0.11 0.10 -0.01 19 8 -0.06 0.04 -0.05 -0.04 0.17 -0.07 0.00 -0.02 0.04 20 1 -0.04 0.07 -0.02 -0.07 0.23 -0.17 -0.04 0.04 -0.12 13 14 15 A A A Frequencies -- 421.4772 459.1985 477.0341 Red. masses -- 2.2843 1.8492 1.5153 Frc consts -- 0.2391 0.2297 0.2032 IR Inten -- 16.1828 21.7081 131.8464 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.17 0.03 -0.13 0.07 0.04 0.06 -0.03 -0.05 2 6 -0.03 0.11 0.01 -0.04 -0.04 0.02 0.01 0.02 -0.01 3 1 -0.10 0.22 0.01 -0.11 0.05 0.02 0.06 -0.07 -0.01 4 1 -0.04 -0.01 0.11 -0.09 -0.23 0.12 0.03 0.13 -0.08 5 6 0.06 0.06 -0.07 0.08 -0.05 -0.08 -0.04 0.04 0.07 6 1 0.01 0.09 -0.06 0.16 -0.07 -0.09 -0.10 0.04 0.08 7 6 0.06 0.00 0.05 0.06 -0.09 -0.05 -0.02 0.06 0.03 8 1 0.17 0.04 0.02 0.15 -0.18 -0.04 -0.08 0.16 0.01 9 6 0.01 0.02 0.14 -0.06 0.04 -0.01 0.04 0.00 0.01 10 1 -0.17 0.65 -0.33 -0.06 -0.18 0.16 0.04 0.11 -0.07 11 6 -0.11 0.00 0.00 -0.09 -0.01 0.02 0.04 0.00 -0.01 12 1 -0.08 -0.03 -0.11 -0.16 -0.02 0.07 0.07 0.00 -0.04 13 1 -0.34 -0.01 0.04 -0.11 -0.05 0.03 0.04 0.02 -0.02 14 1 -0.06 -0.03 -0.17 -0.03 -0.06 -0.02 0.03 0.02 -0.01 15 8 0.10 0.02 -0.05 -0.01 0.10 0.02 -0.02 -0.03 0.01 16 8 -0.05 -0.04 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 17 1 0.00 0.04 0.05 0.01 -0.01 -0.05 0.04 0.06 -0.04 18 8 0.02 -0.09 -0.03 0.06 -0.04 0.06 -0.01 0.01 -0.07 19 8 -0.03 -0.10 0.00 0.01 0.05 0.00 0.01 -0.11 0.06 20 1 0.00 -0.09 0.06 -0.10 0.54 -0.55 -0.16 0.55 -0.71 16 17 18 A A A Frequencies -- 536.7254 556.0086 630.6074 Red. masses -- 2.8496 3.7245 3.3050 Frc consts -- 0.4837 0.6784 0.7743 IR Inten -- 10.1831 18.1512 1.8760 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.12 -0.06 -0.04 -0.09 -0.02 -0.17 0.25 -0.24 2 6 -0.03 0.09 -0.01 0.03 -0.20 0.04 0.02 -0.10 0.05 3 1 -0.05 0.03 -0.01 0.02 -0.31 0.05 -0.06 -0.52 0.07 4 1 -0.04 0.07 -0.02 -0.03 -0.29 0.01 -0.12 -0.29 -0.07 5 6 0.00 0.08 0.06 0.08 -0.10 0.00 0.17 0.07 0.18 6 1 -0.15 0.13 0.07 0.14 -0.23 0.00 0.03 -0.09 0.20 7 6 0.03 0.00 0.13 0.10 0.11 -0.06 -0.07 0.02 0.04 8 1 -0.07 -0.02 0.15 0.24 0.24 -0.11 -0.33 0.09 0.06 9 6 -0.01 0.22 -0.14 0.11 0.23 0.07 -0.08 -0.12 -0.04 10 1 0.28 -0.53 0.42 0.16 0.12 0.15 -0.09 -0.10 -0.06 11 6 0.02 0.02 -0.01 0.01 0.01 -0.02 -0.05 0.00 0.02 12 1 -0.24 -0.01 0.22 -0.18 -0.06 0.03 0.06 0.04 0.01 13 1 0.18 -0.11 -0.01 -0.19 -0.09 0.04 0.09 0.05 -0.01 14 1 0.17 -0.13 0.04 0.22 -0.17 -0.23 -0.17 0.11 0.16 15 8 0.05 0.00 -0.04 -0.06 0.11 0.00 0.14 0.12 -0.11 16 8 -0.04 -0.03 -0.02 -0.01 0.00 -0.01 -0.10 -0.07 -0.07 17 1 -0.02 0.01 0.03 -0.06 -0.08 -0.06 -0.07 -0.02 0.04 18 8 0.04 -0.15 0.03 -0.17 0.07 -0.04 -0.01 0.05 -0.03 19 8 -0.06 -0.09 -0.04 -0.02 -0.13 0.03 0.02 0.03 0.01 20 1 -0.02 -0.09 0.07 -0.04 -0.30 0.07 0.02 -0.01 0.02 19 20 21 A A A Frequencies -- 852.8689 917.1822 953.1999 Red. masses -- 2.5624 2.2119 2.4416 Frc consts -- 1.0982 1.0963 1.3070 IR Inten -- 9.5067 5.9998 35.1891 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.45 -0.34 -0.15 0.23 0.10 0.05 -0.11 0.03 2 6 0.01 0.17 0.01 0.08 0.00 -0.07 -0.01 -0.02 0.01 3 1 0.02 -0.34 0.01 -0.23 0.40 -0.05 0.07 -0.05 0.01 4 1 -0.11 0.19 -0.28 0.04 -0.49 0.36 0.01 0.09 -0.05 5 6 0.10 0.03 0.13 0.13 0.01 -0.03 0.02 0.02 -0.01 6 1 0.28 -0.24 0.12 0.07 0.34 -0.03 0.14 -0.01 -0.03 7 6 0.08 -0.05 -0.14 -0.01 -0.04 0.13 0.10 0.20 -0.04 8 1 0.07 -0.13 -0.12 -0.05 0.15 0.10 0.27 0.14 -0.05 9 6 0.02 0.01 0.02 0.00 0.00 -0.01 0.03 -0.08 -0.05 10 1 -0.15 0.00 0.03 0.14 -0.01 -0.02 0.30 0.03 -0.15 11 6 -0.01 0.02 0.02 -0.02 0.00 -0.02 -0.15 -0.02 -0.01 12 1 -0.08 -0.04 -0.03 -0.02 0.04 0.08 0.02 0.13 0.19 13 1 -0.18 -0.02 0.06 0.15 -0.01 -0.04 0.35 0.03 -0.10 14 1 0.10 -0.07 -0.13 -0.08 0.03 0.12 -0.43 0.19 0.45 15 8 -0.11 -0.11 0.08 -0.08 -0.07 0.10 -0.03 -0.01 0.06 16 8 -0.03 -0.01 -0.09 -0.02 0.00 -0.09 -0.01 0.00 -0.05 17 1 -0.03 0.00 -0.08 -0.02 0.01 -0.06 -0.01 0.01 -0.04 18 8 -0.01 -0.02 0.03 -0.05 0.05 -0.08 0.06 0.00 0.10 19 8 0.01 0.02 0.00 0.02 0.01 0.03 -0.06 -0.08 -0.05 20 1 0.01 -0.03 0.05 0.00 -0.03 0.00 -0.01 -0.01 0.03 22 23 24 A A A Frequencies -- 968.1181 982.0681 1007.5601 Red. masses -- 2.5155 2.5602 1.9533 Frc consts -- 1.3891 1.4548 1.1683 IR Inten -- 13.1361 5.7518 5.3687 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.19 0.16 0.17 -0.43 0.16 -0.05 0.10 -0.01 2 6 0.00 -0.07 -0.01 -0.09 -0.05 0.02 0.04 -0.01 -0.01 3 1 0.02 0.12 -0.01 0.19 0.01 0.00 -0.07 0.02 0.00 4 1 0.06 -0.08 0.12 0.05 0.36 -0.10 0.00 -0.18 0.08 5 6 0.01 0.06 0.00 -0.05 0.04 0.02 0.01 0.02 0.00 6 1 0.14 0.27 -0.02 0.07 0.18 0.01 0.01 0.02 -0.01 7 6 -0.09 0.07 -0.07 0.05 -0.07 -0.01 -0.08 0.02 -0.03 8 1 -0.29 -0.11 -0.01 0.08 -0.03 -0.02 -0.18 -0.07 0.00 9 6 -0.02 0.05 0.00 0.02 -0.05 0.02 0.01 -0.08 0.08 10 1 -0.22 -0.03 0.09 -0.01 0.04 -0.05 -0.13 0.08 -0.03 11 6 0.09 -0.04 0.06 -0.03 0.08 -0.04 0.03 0.11 -0.08 12 1 0.30 -0.11 -0.37 -0.41 0.03 0.30 -0.52 0.02 0.35 13 1 -0.41 0.18 0.11 0.16 -0.23 -0.02 0.20 -0.33 -0.03 14 1 0.06 0.04 -0.29 0.22 -0.18 0.03 0.42 -0.29 -0.06 15 8 0.05 0.01 0.13 0.09 0.05 0.14 -0.02 -0.02 -0.02 16 8 -0.04 -0.02 -0.14 -0.05 -0.02 -0.15 0.01 0.00 0.02 17 1 0.00 0.05 0.01 0.00 0.06 0.04 0.00 -0.01 -0.01 18 8 0.08 0.01 0.10 -0.06 -0.05 -0.06 0.08 0.08 0.07 19 8 -0.05 -0.06 -0.06 0.05 0.07 0.05 -0.06 -0.07 -0.06 20 1 -0.01 0.03 0.02 0.02 -0.02 0.00 -0.01 0.04 0.02 25 26 27 A A A Frequencies -- 1027.1415 1058.5297 1131.6662 Red. masses -- 6.3651 2.7718 2.6487 Frc consts -- 3.9565 1.8298 1.9986 IR Inten -- 26.1569 7.8147 6.1965 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 -0.09 0.08 -0.34 0.24 0.07 -0.09 -0.06 2 6 -0.08 0.07 0.03 -0.04 -0.09 -0.01 0.01 -0.08 0.12 3 1 0.11 -0.13 0.01 0.08 0.19 -0.02 0.13 -0.48 0.13 4 1 -0.04 0.39 -0.24 0.09 0.06 0.14 -0.04 -0.03 -0.08 5 6 -0.04 -0.08 0.00 0.07 0.17 0.09 0.03 0.25 -0.09 6 1 -0.02 -0.20 0.02 -0.17 0.47 0.09 0.18 0.36 -0.13 7 6 0.09 -0.33 0.18 0.16 -0.05 -0.03 -0.02 -0.07 0.01 8 1 0.38 -0.23 0.11 -0.11 -0.08 0.00 0.37 -0.13 -0.04 9 6 0.00 0.04 -0.04 0.07 -0.07 -0.11 -0.10 0.07 0.09 10 1 0.07 -0.06 0.03 -0.14 -0.13 -0.07 -0.13 0.07 0.11 11 6 -0.02 -0.04 0.02 -0.06 0.06 0.11 0.05 -0.07 -0.09 12 1 0.16 0.01 -0.07 -0.17 -0.06 -0.06 0.20 0.05 0.01 13 1 0.00 0.09 -0.01 -0.42 0.01 0.17 0.34 0.02 -0.15 14 1 -0.16 0.09 0.06 0.04 -0.02 -0.13 -0.05 0.02 0.07 15 8 0.08 0.05 0.06 -0.09 -0.04 -0.10 -0.05 -0.06 -0.02 16 8 -0.02 -0.01 -0.06 0.01 0.01 0.07 0.01 0.01 0.02 17 1 0.01 0.03 0.07 -0.03 -0.06 -0.10 -0.01 -0.02 -0.11 18 8 0.07 0.39 -0.03 -0.01 0.05 -0.01 0.00 0.00 -0.02 19 8 -0.12 -0.17 -0.11 -0.01 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.04 -0.02 0.05 0.01 -0.01 0.04 0.02 0.03 0.04 28 29 30 A A A Frequencies -- 1148.6182 1170.8975 1190.0226 Red. masses -- 2.2016 1.7661 2.5132 Frc consts -- 1.7113 1.4266 2.0970 IR Inten -- 6.6592 0.2117 7.1728 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.34 0.20 0.06 -0.10 -0.01 0.12 -0.15 -0.11 2 6 -0.12 0.01 -0.09 -0.03 0.00 0.02 -0.07 0.02 0.05 3 1 0.14 0.45 -0.12 0.08 -0.06 0.01 0.20 -0.19 0.03 4 1 0.11 0.37 0.05 -0.01 0.10 -0.05 -0.05 0.27 -0.19 5 6 0.17 -0.06 0.12 0.05 0.03 -0.04 0.14 -0.02 -0.16 6 1 0.31 -0.10 0.10 0.29 -0.06 -0.07 0.44 -0.29 -0.19 7 6 -0.01 -0.01 -0.02 -0.15 -0.07 -0.03 -0.04 0.11 0.19 8 1 -0.13 0.12 -0.01 -0.43 -0.30 0.05 -0.02 0.18 0.18 9 6 -0.08 0.06 0.09 0.15 0.05 0.03 -0.05 -0.09 -0.09 10 1 -0.18 0.06 0.10 0.68 0.16 -0.08 -0.12 -0.13 -0.05 11 6 0.04 -0.06 -0.08 -0.07 0.02 0.04 0.05 0.06 0.05 12 1 0.15 0.05 0.03 0.00 0.04 0.05 -0.16 -0.09 -0.09 13 1 0.30 0.01 -0.13 -0.05 0.04 0.03 -0.26 -0.06 0.12 14 1 -0.05 0.01 0.08 -0.10 0.05 0.11 0.18 -0.06 -0.20 15 8 -0.04 0.01 -0.06 -0.01 -0.01 -0.02 -0.05 -0.02 0.01 16 8 -0.01 -0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.01 17 1 -0.03 -0.04 -0.04 -0.01 -0.01 -0.03 -0.02 -0.03 -0.11 18 8 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.02 0.01 0.02 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1278.5749 1316.5154 1356.5905 Red. masses -- 1.3413 1.2430 1.3261 Frc consts -- 1.2919 1.2693 1.4379 IR Inten -- 3.3242 1.3739 0.9344 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 0.13 0.04 0.02 -0.11 -0.03 0.13 -0.14 2 6 0.01 -0.01 -0.05 -0.01 0.01 0.05 0.00 0.01 0.04 3 1 -0.06 0.11 -0.04 0.04 -0.07 0.04 0.02 0.03 0.04 4 1 0.05 -0.09 0.12 -0.05 0.10 -0.12 -0.02 0.15 -0.14 5 6 -0.04 0.05 0.08 0.04 -0.05 -0.03 0.02 -0.13 0.03 6 1 0.39 -0.15 0.04 -0.20 0.40 -0.02 0.15 0.74 -0.03 7 6 -0.08 -0.02 0.00 -0.03 -0.08 -0.04 -0.02 0.07 0.00 8 1 0.68 0.14 -0.13 -0.04 0.80 -0.19 0.22 -0.46 0.06 9 6 -0.05 -0.03 -0.03 -0.01 0.00 -0.01 -0.03 -0.01 0.00 10 1 0.40 0.02 -0.10 0.20 0.03 -0.04 0.12 0.00 -0.02 11 6 0.02 0.03 0.04 0.00 0.01 0.02 0.01 0.01 0.01 12 1 -0.05 -0.06 -0.11 0.00 -0.02 -0.05 -0.01 -0.02 -0.03 13 1 -0.08 -0.04 0.06 0.01 -0.02 0.02 0.00 -0.02 0.01 14 1 0.11 -0.03 -0.14 0.04 -0.02 -0.05 0.03 -0.01 -0.04 15 8 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.04 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.01 0.13 18 8 0.01 -0.01 0.01 0.01 -0.01 0.05 0.00 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.01 0.01 0.01 0.03 0.05 0.04 -0.05 -0.08 -0.08 34 35 36 A A A Frequencies -- 1381.9746 1400.3745 1406.6959 Red. masses -- 1.2613 1.1485 1.2425 Frc consts -- 1.4193 1.3270 1.4486 IR Inten -- 3.2148 66.8147 4.7981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.12 0.00 -0.01 0.03 0.00 -0.12 0.15 -0.05 2 6 0.03 -0.03 0.01 0.01 0.00 0.00 0.02 -0.05 0.01 3 1 -0.10 0.06 0.02 -0.06 0.03 0.00 -0.07 0.16 0.01 4 1 0.02 0.05 -0.07 -0.01 0.00 -0.04 0.05 0.13 -0.09 5 6 -0.10 0.00 0.01 -0.04 -0.03 0.02 -0.05 0.01 -0.01 6 1 0.67 0.13 -0.10 0.21 0.12 -0.02 0.23 -0.02 -0.04 7 6 0.01 -0.03 0.03 0.00 -0.01 0.00 0.06 0.00 0.01 8 1 -0.15 0.28 0.00 0.00 0.05 0.00 -0.22 0.04 0.04 9 6 0.08 0.01 -0.02 0.02 0.00 0.00 -0.02 0.00 0.00 10 1 -0.35 -0.05 0.06 -0.06 -0.01 0.01 0.03 -0.01 0.00 11 6 0.00 -0.02 -0.03 0.01 -0.01 -0.01 -0.09 0.04 0.05 12 1 -0.09 0.03 0.19 -0.06 0.00 0.08 0.41 0.05 -0.41 13 1 -0.13 0.09 -0.01 -0.07 0.05 0.00 0.40 -0.27 0.00 14 1 -0.14 0.09 0.13 -0.06 0.05 0.04 0.30 -0.32 -0.10 15 8 -0.01 0.01 -0.04 0.06 -0.01 0.01 0.00 0.00 0.00 16 8 0.01 -0.01 -0.01 -0.03 0.03 0.03 0.00 0.00 0.00 17 1 0.06 0.06 0.31 -0.18 -0.18 -0.91 -0.02 -0.02 -0.07 18 8 0.00 0.00 0.01 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 0.01 0.02 0.00 -0.03 -0.06 -0.03 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1416.2085 1428.5091 1442.0387 Red. masses -- 1.2807 1.1301 1.7802 Frc consts -- 1.5134 1.3587 2.1811 IR Inten -- 27.9588 29.5106 7.9736 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.39 -0.25 0.03 -0.03 0.03 -0.01 0.03 -0.10 2 6 0.01 -0.13 0.04 0.00 0.02 0.00 -0.02 -0.01 0.00 3 1 -0.01 0.50 0.02 -0.02 -0.06 0.00 0.13 0.08 -0.01 4 1 0.16 0.43 -0.20 -0.02 -0.05 0.01 0.03 0.06 0.04 5 6 0.02 0.04 -0.02 -0.01 -0.02 0.01 0.05 -0.01 0.01 6 1 -0.20 -0.16 0.02 0.07 0.07 -0.01 -0.22 0.01 0.04 7 6 -0.01 0.00 0.00 0.02 0.01 0.00 -0.16 0.00 0.02 8 1 0.05 -0.04 -0.01 -0.04 -0.08 0.03 0.51 -0.01 -0.07 9 6 -0.02 0.00 0.01 -0.02 0.00 0.00 0.17 0.02 -0.05 10 1 0.11 0.01 -0.02 0.05 0.01 -0.01 -0.58 -0.09 0.09 11 6 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.09 0.01 0.00 12 1 -0.15 -0.03 0.11 -0.01 -0.01 -0.01 0.27 0.15 0.00 13 1 -0.12 0.08 0.01 0.01 0.00 0.00 0.02 -0.06 0.00 14 1 -0.09 0.11 0.00 0.01 0.00 -0.02 0.11 -0.21 0.18 15 8 0.00 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 -0.06 18 8 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.03 -0.04 -0.03 0.01 0.00 -0.01 20 1 0.06 0.10 0.08 0.40 0.72 0.53 0.06 0.12 0.08 40 41 42 A A A Frequencies -- 1480.0592 1487.0275 1492.6192 Red. masses -- 1.0946 1.0535 1.0461 Frc consts -- 1.4128 1.3725 1.3732 IR Inten -- 8.2444 6.4430 8.4310 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.35 0.22 0.53 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 3 1 -0.01 0.01 0.00 -0.05 -0.01 0.00 -0.11 -0.45 -0.01 4 1 -0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.31 0.41 0.24 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 0.00 0.00 0.00 -0.05 0.06 -0.02 7 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 8 1 -0.02 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 9 6 -0.04 0.01 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 10 1 0.09 0.02 -0.01 0.15 0.02 -0.06 0.00 0.00 0.00 11 6 0.04 0.03 -0.06 -0.02 -0.02 -0.02 0.00 0.00 0.00 12 1 0.18 0.04 -0.13 0.34 0.34 0.45 0.00 0.00 -0.01 13 1 -0.47 -0.47 0.13 -0.25 0.46 -0.04 -0.01 -0.02 0.00 14 1 0.04 -0.08 0.68 0.35 -0.36 0.01 0.00 0.00 0.01 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 0.00 0.00 -0.02 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 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1507.9254 3005.7913 3046.9653 Red. masses -- 1.0603 1.0474 1.0825 Frc consts -- 1.4205 5.5756 5.9214 IR Inten -- 1.8577 12.9765 3.7422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.20 -0.33 0.00 0.00 0.00 0.02 0.02 0.01 2 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.69 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.19 -0.06 0.55 0.00 0.00 0.00 -0.04 0.01 0.02 5 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.08 0.04 -0.02 0.00 0.00 0.00 -0.04 -0.01 -0.26 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.08 8 1 -0.06 0.03 0.00 0.00 0.00 -0.02 0.13 0.16 0.94 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 -0.02 -0.03 11 6 0.00 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.03 -0.33 0.75 -0.33 -0.01 0.02 -0.01 13 1 -0.02 0.03 0.00 0.07 0.04 0.35 -0.01 0.00 -0.01 14 1 0.02 -0.02 0.00 -0.19 -0.22 -0.02 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.02 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 -- 3060.6640 3069.9205 3070.5920 Red. masses -- 1.0366 1.0862 1.0850 Frc consts -- 5.7211 6.0311 6.0274 IR Inten -- 14.2169 13.0120 13.1971 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.29 -0.12 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.04 0.02 0.55 0.00 0.00 0.02 -0.01 -0.01 -0.14 4 1 0.56 -0.25 -0.25 0.01 0.00 0.00 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 6 1 0.01 0.01 0.06 -0.01 0.00 -0.09 0.12 0.05 0.94 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.01 0.01 0.07 0.00 0.00 0.00 0.03 0.04 0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 0.00 -0.01 12 1 0.00 0.01 0.00 0.16 -0.36 0.14 0.01 -0.03 0.01 13 1 0.00 0.00 -0.01 0.15 0.14 0.80 0.01 0.01 0.07 14 1 0.00 0.00 0.00 -0.25 -0.24 -0.05 -0.02 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3124.7559 3137.6398 3146.7292 Red. masses -- 1.0995 1.1022 1.1016 Frc consts -- 6.3251 6.3931 6.4267 IR Inten -- 17.9291 18.8787 10.9457 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.30 0.25 0.11 0.58 0.46 0.18 2 6 0.00 0.00 0.00 -0.07 0.00 0.06 -0.05 -0.04 -0.07 3 1 0.00 0.00 0.00 -0.05 -0.02 -0.52 0.03 0.01 0.63 4 1 0.01 0.00 0.00 0.62 -0.29 -0.28 0.02 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 -0.07 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 -0.09 -0.12 0.00 -0.01 -0.01 0.00 -0.03 -0.04 11 6 -0.05 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.05 0.41 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.62 0.63 0.08 -0.01 -0.01 0.00 -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 0.00 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 -- 3178.4301 3775.6450 3836.0789 Red. masses -- 1.0883 1.0675 1.0684 Frc consts -- 6.4779 8.9664 9.2634 IR Inten -- 18.7283 63.9450 41.5202 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.03 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 0.01 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 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.59 0.78 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 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 0.09 0.09 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 0.00 0.00 0.00 -0.05 0.03 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.84 -0.55 -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 0.06 -0.01 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.92 0.18 0.35 -0.01 0.00 0.01 ------------------- - 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 -- 865.443411447.467992031.65182 X 0.99996 -0.00189 -0.00912 Y 0.00194 0.99999 0.00471 Z 0.00911 -0.00473 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10008 0.05984 0.04263 Rotational constants (GHZ): 2.08534 1.24683 0.88831 Zero-point vibrational energy 428873.1 (Joules/Mol) 102.50313 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.58 102.26 139.45 181.17 202.38 (Kelvin) 292.24 301.68 372.65 393.63 396.51 424.51 527.27 606.41 660.68 686.34 772.23 799.97 907.30 1227.09 1319.62 1371.44 1392.90 1412.98 1449.65 1477.83 1522.99 1628.21 1652.60 1684.66 1712.17 1839.58 1894.17 1951.83 1988.35 2014.82 2023.92 2037.61 2055.30 2074.77 2129.47 2139.50 2147.54 2169.57 4324.66 4383.90 4403.61 4416.93 4417.89 4495.82 4514.36 4527.44 4573.05 5432.30 5519.26 Zero-point correction= 0.163349 (Hartree/Particle) Thermal correction to Energy= 0.174977 Thermal correction to Enthalpy= 0.175921 Thermal correction to Gibbs Free Energy= 0.125402 Sum of electronic and zero-point Energies= -497.672602 Sum of electronic and thermal Energies= -497.660973 Sum of electronic and thermal Enthalpies= -497.660029 Sum of electronic and thermal Free Energies= -497.710549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.800 40.694 106.328 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.322 Vibrational 108.022 34.733 35.015 Vibration 1 0.595 1.978 4.912 Vibration 2 0.598 1.968 4.123 Vibration 3 0.603 1.951 3.515 Vibration 4 0.611 1.927 3.007 Vibration 5 0.615 1.913 2.795 Vibration 6 0.639 1.835 2.105 Vibration 7 0.642 1.826 2.046 Vibration 8 0.668 1.748 1.668 Vibration 9 0.676 1.722 1.573 Vibration 10 0.677 1.719 1.561 Vibration 11 0.689 1.683 1.445 Vibration 12 0.739 1.541 1.095 Vibration 13 0.784 1.424 0.887 Vibration 14 0.817 1.341 0.768 Vibration 15 0.834 1.301 0.718 Vibration 16 0.892 1.169 0.572 Vibration 17 0.911 1.127 0.532 Q Log10(Q) Ln(Q) Total Bot 0.208657D-57 -57.680567 -132.814414 Total V=0 0.284878D+18 17.454659 40.190838 Vib (Bot) 0.296098D-71 -71.528565 -164.700607 Vib (Bot) 1 0.433797D+01 0.637286 1.467406 Vib (Bot) 2 0.290133D+01 0.462597 1.065169 Vib (Bot) 3 0.211874D+01 0.326079 0.750824 Vib (Bot) 4 0.162068D+01 0.209698 0.482848 Vib (Bot) 5 0.144533D+01 0.159968 0.368340 Vib (Bot) 6 0.980512D+00 -0.008547 -0.019680 Vib (Bot) 7 0.947360D+00 -0.023485 -0.054076 Vib (Bot) 8 0.750272D+00 -0.124781 -0.287319 Vib (Bot) 9 0.705094D+00 -0.151753 -0.349424 Vib (Bot) 10 0.699256D+00 -0.155364 -0.357738 Vib (Bot) 11 0.646341D+00 -0.189538 -0.436428 Vib (Bot) 12 0.497988D+00 -0.302782 -0.697180 Vib (Bot) 13 0.416134D+00 -0.380767 -0.876748 Vib (Bot) 14 0.370647D+00 -0.431039 -0.992504 Vib (Bot) 15 0.351487D+00 -0.454090 -1.045582 Vib (Bot) 16 0.296101D+00 -0.528559 -1.217053 Vib (Bot) 17 0.280618D+00 -0.551884 -1.270761 Vib (V=0) 0.404260D+04 3.606661 8.304644 Vib (V=0) 1 0.486669D+01 0.687233 1.582413 Vib (V=0) 2 0.344410D+01 0.537075 1.236662 Vib (V=0) 3 0.267694D+01 0.427639 0.984675 Vib (V=0) 4 0.219606D+01 0.341644 0.786664 Vib (V=0) 5 0.202938D+01 0.307362 0.707728 Vib (V=0) 6 0.160064D+01 0.204293 0.470402 Vib (V=0) 7 0.157121D+01 0.196234 0.451846 Vib (V=0) 8 0.140161D+01 0.146629 0.337625 Vib (V=0) 9 0.136438D+01 0.134936 0.310702 Vib (V=0) 10 0.135963D+01 0.133420 0.307211 Vib (V=0) 11 0.131716D+01 0.119640 0.275481 Vib (V=0) 12 0.120569D+01 0.081234 0.187048 Vib (V=0) 13 0.115051D+01 0.060892 0.140208 Vib (V=0) 14 0.112240D+01 0.050147 0.115468 Vib (V=0) 15 0.111118D+01 0.045785 0.105424 Vib (V=0) 16 0.108110D+01 0.033865 0.077978 Vib (V=0) 17 0.107336D+01 0.030747 0.070798 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.571077D+06 5.756695 13.255280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004106 -0.000000552 -0.000002086 2 6 -0.000006822 -0.000000842 0.000005820 3 1 0.000000547 0.000000047 -0.000003489 4 1 0.000001450 0.000000568 0.000002210 5 6 0.000001320 -0.000004573 0.000003244 6 1 -0.000005576 -0.000002854 0.000001479 7 6 0.000009786 0.000033071 -0.000016905 8 1 -0.000000925 -0.000004423 0.000000197 9 6 -0.000009466 -0.000007795 0.000001454 10 1 0.000001104 0.000001751 0.000002625 11 6 0.000000663 -0.000004061 -0.000000655 12 1 -0.000001024 0.000000611 0.000000903 13 1 0.000001157 0.000001477 -0.000001561 14 1 0.000001687 0.000002537 -0.000001232 15 8 -0.000002613 -0.000003998 -0.000018690 16 8 0.000014074 0.000000584 0.000016776 17 1 -0.000005629 0.000004102 0.000001594 18 8 0.000008607 -0.000013480 0.000012965 19 8 -0.000004421 0.000004831 0.000000813 20 1 -0.000008029 -0.000007001 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033071 RMS 0.000007535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020889 RMS 0.000004652 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 --- 0.00041 0.00126 0.00205 0.00497 0.00752 Eigenvalues --- 0.00830 0.01047 0.01648 0.02922 0.03903 Eigenvalues --- 0.04388 0.04479 0.04580 0.05415 0.05475 Eigenvalues --- 0.05669 0.05901 0.06726 0.07513 0.11100 Eigenvalues --- 0.12038 0.12298 0.12869 0.13394 0.13939 Eigenvalues --- 0.14364 0.15795 0.17204 0.18468 0.18763 Eigenvalues --- 0.19268 0.19585 0.21654 0.25634 0.28474 Eigenvalues --- 0.28704 0.30512 0.31338 0.32169 0.32472 Eigenvalues --- 0.33197 0.33887 0.34097 0.34152 0.34337 Eigenvalues --- 0.34670 0.34979 0.35123 0.35767 0.36260 Eigenvalues --- 0.42881 0.45137 0.51190 0.52763 Angle between quadratic step and forces= 81.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042954 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 0.00000 0.00000 -0.00001 -0.00001 2.05705 R2 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05791 R3 2.05983 0.00000 0.00000 0.00001 0.00001 2.05984 R4 2.86648 0.00000 0.00000 0.00001 0.00001 2.86649 R5 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 R6 2.89094 0.00000 0.00000 0.00001 0.00001 2.89095 R7 2.70305 0.00000 0.00000 0.00000 0.00000 2.70305 R8 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R9 2.80570 0.00001 0.00000 0.00006 0.00006 2.80576 R10 2.71690 -0.00002 0.00000 -0.00012 -0.00012 2.71678 R11 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04721 R12 2.79938 0.00000 0.00000 -0.00001 -0.00001 2.79937 R13 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R14 2.06438 0.00000 0.00000 0.00001 0.00001 2.06439 R15 2.05804 0.00000 0.00000 -0.00002 -0.00002 2.05802 R16 2.70085 0.00002 0.00000 0.00007 0.00007 2.70091 R17 1.81823 -0.00001 0.00000 -0.00001 -0.00001 1.81822 R18 2.69003 -0.00001 0.00000 -0.00001 -0.00001 2.69003 R19 1.82553 0.00000 0.00000 -0.00001 -0.00001 1.82552 A1 1.88596 0.00000 0.00000 0.00004 0.00004 1.88600 A2 1.88898 0.00000 0.00000 -0.00003 -0.00003 1.88895 A3 1.92386 0.00000 0.00000 0.00002 0.00002 1.92388 A4 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90329 A5 1.93816 0.00000 0.00000 0.00003 0.00003 1.93819 A6 1.92247 0.00000 0.00000 -0.00004 -0.00004 1.92243 A7 1.92665 0.00000 0.00000 -0.00002 -0.00002 1.92662 A8 1.98273 0.00000 0.00000 -0.00001 -0.00001 1.98271 A9 1.95841 0.00000 0.00000 0.00000 0.00000 1.95841 A10 1.87933 0.00000 0.00000 -0.00002 -0.00002 1.87931 A11 1.75842 0.00000 0.00000 0.00002 0.00002 1.75844 A12 1.94368 0.00000 0.00000 0.00003 0.00003 1.94371 A13 1.91993 0.00000 0.00000 -0.00003 -0.00003 1.91990 A14 1.96089 -0.00001 0.00000 -0.00007 -0.00007 1.96081 A15 1.92108 0.00001 0.00000 0.00010 0.00010 1.92118 A16 1.93219 0.00000 0.00000 -0.00005 -0.00005 1.93214 A17 1.87092 0.00000 0.00000 0.00007 0.00007 1.87099 A18 1.85574 0.00000 0.00000 0.00000 0.00000 1.85574 A19 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06936 A20 2.10328 0.00000 0.00000 -0.00002 -0.00002 2.10326 A21 2.08301 0.00000 0.00000 0.00004 0.00004 2.08305 A22 1.93428 0.00000 0.00000 0.00000 0.00000 1.93429 A23 1.94223 0.00000 0.00000 -0.00002 -0.00002 1.94221 A24 1.95139 0.00000 0.00000 0.00001 0.00001 1.95140 A25 1.85634 0.00000 0.00000 -0.00003 -0.00003 1.85631 A26 1.87762 0.00000 0.00000 0.00003 0.00003 1.87765 A27 1.89828 0.00000 0.00000 0.00000 0.00000 1.89828 A28 1.90617 0.00001 0.00000 -0.00001 -0.00001 1.90616 A29 1.76692 0.00000 0.00000 0.00000 0.00000 1.76692 A30 1.91549 0.00001 0.00000 0.00002 0.00002 1.91551 A31 1.77800 -0.00002 0.00000 -0.00007 -0.00007 1.77793 D1 -0.98859 0.00000 0.00000 0.00068 0.00068 -0.98790 D2 1.12429 0.00000 0.00000 0.00063 0.00063 1.12492 D3 -2.93482 0.00000 0.00000 0.00067 0.00067 -2.93415 D4 -3.07812 0.00000 0.00000 0.00060 0.00060 -3.07752 D5 -0.96524 0.00000 0.00000 0.00055 0.00055 -0.96469 D6 1.25884 0.00000 0.00000 0.00058 0.00058 1.25942 D7 1.09470 0.00000 0.00000 0.00064 0.00064 1.09534 D8 -3.07560 0.00000 0.00000 0.00058 0.00058 -3.07502 D9 -0.85153 0.00000 0.00000 0.00062 0.00062 -0.85091 D10 1.11068 0.00000 0.00000 -0.00016 -0.00016 1.11051 D11 -1.05032 0.00000 0.00000 -0.00003 -0.00003 -1.05035 D12 -3.11472 0.00000 0.00000 -0.00004 -0.00004 -3.11476 D13 -3.03331 0.00000 0.00000 -0.00021 -0.00021 -3.03353 D14 1.08888 0.00000 0.00000 -0.00008 -0.00008 1.08880 D15 -0.97553 0.00000 0.00000 -0.00009 -0.00009 -0.97562 D16 -1.12103 0.00000 0.00000 -0.00018 -0.00018 -1.12121 D17 3.00116 0.00000 0.00000 -0.00005 -0.00005 3.00111 D18 0.93675 0.00000 0.00000 -0.00006 -0.00006 0.93669 D19 -1.02628 0.00000 0.00000 -0.00003 -0.00003 -1.02632 D20 -3.07568 0.00000 0.00000 -0.00002 -0.00002 -3.07570 D21 1.21846 0.00000 0.00000 -0.00002 -0.00002 1.21844 D22 -0.47162 0.00000 0.00000 -0.00023 -0.00023 -0.47186 D23 2.92142 0.00000 0.00000 -0.00023 -0.00023 2.92119 D24 -2.62578 0.00000 0.00000 -0.00010 -0.00010 -2.62589 D25 0.76726 0.00000 0.00000 -0.00010 -0.00010 0.76716 D26 1.63095 0.00000 0.00000 -0.00016 -0.00016 1.63079 D27 -1.25919 0.00000 0.00000 -0.00016 -0.00016 -1.25935 D28 -1.51380 0.00000 0.00000 0.00007 0.00007 -1.51373 D29 0.57404 0.00000 0.00000 0.00012 0.00012 0.57417 D30 2.64131 0.00000 0.00000 0.00010 0.00010 2.64141 D31 1.28277 0.00000 0.00000 -0.00096 -0.00096 1.28182 D32 -0.77911 0.00000 0.00000 -0.00091 -0.00091 -0.78002 D33 -2.90574 0.00000 0.00000 -0.00091 -0.00091 -2.90665 D34 -1.60542 0.00000 0.00000 -0.00095 -0.00095 -1.60637 D35 2.61588 0.00000 0.00000 -0.00090 -0.00090 2.61498 D36 0.48925 0.00000 0.00000 -0.00090 -0.00090 0.48835 D37 1.90579 0.00000 0.00000 -0.00012 -0.00012 1.90566 D38 1.35254 0.00000 0.00000 -0.00002 -0.00002 1.35252 Item Value Threshold Converged? 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7 hours 59 minutes 8.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 14:59:59 2017.